Entering Link 1 = C:\G09W\l1.exe PID= 2644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\CH2CHCH2\Optimis ation HF 3-21G\ChairArrangement_Opt+Freq.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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.27676 -1.63385 0.32305 H 1.151 -1.08305 0.60953 H 0.40786 -2.66459 0.05142 C -0.97836 -1.04031 0.3029 H -1.04912 -0.00479 0.58497 C -2.14813 -1.6959 -0.05747 H -3.09447 -1.19172 -0.05653 H -2.13815 -2.7297 -0.34825 C -1.74288 -2.56808 -2.03678 H -2.65143 -3.01551 -2.38903 H -1.77614 -1.53048 -1.76169 C -0.56653 -3.29926 -1.93881 H -0.59291 -4.33479 -2.22839 C 0.64165 -2.78132 -1.49152 H 1.52331 -3.38889 -1.43424 H 0.72754 -1.75434 -1.18932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5827 calculate D2E/DX2 analytically ! ! R5 R(3,14) 1.5649 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,11) 1.7522 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.7417 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4548 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4187 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 93.565 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.1265 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 69.5424 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 106.0289 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 109.8282 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.8527 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 124.2946 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.8527 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.4186 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.1263 calculate D2E/DX2 analytically ! ! A13 A(4,6,11) 91.6622 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4551 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 98.2695 calculate D2E/DX2 analytically ! ! A16 A(8,6,11) 79.9543 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 100.0943 calculate D2E/DX2 analytically ! ! A18 A(8,9,10) 95.0177 calculate D2E/DX2 analytically ! ! A19 A(8,9,11) 80.4621 calculate D2E/DX2 analytically ! ! A20 A(8,9,12) 94.3011 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 117.4548 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 121.4187 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 121.1265 calculate D2E/DX2 analytically ! ! A24 A(6,11,9) 99.468 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.8527 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 124.2946 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.8527 calculate D2E/DX2 analytically ! ! A28 A(3,14,12) 102.4417 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 96.4558 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 70.317 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 121.4186 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 121.1263 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 117.4551 calculate D2E/DX2 analytically ! ! A34 A(1,16,14) 108.5962 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) -91.6158 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,14) 88.3829 calculate D2E/DX2 analytically ! ! D3 D(16,1,3,14) -8.4519 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -0.0041 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 179.9969 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 179.9972 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -0.0018 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,5) -104.5588 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,6) 75.4422 calculate D2E/DX2 analytically ! ! D10 D(2,1,16,14) 130.2941 calculate D2E/DX2 analytically ! ! D11 D(3,1,16,14) 12.273 calculate D2E/DX2 analytically ! ! D12 D(4,1,16,14) -105.5585 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,12) -106.4531 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 129.3392 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 12.4471 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.9929 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0069 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,11) -79.268 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -0.0062 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 179.9941 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,11) 100.7329 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,9) -84.9634 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 95.0368 calculate D2E/DX2 analytically ! ! D24 D(11,6,8,9) 0.8755 calculate D2E/DX2 analytically ! ! D25 D(4,6,11,9) 119.9188 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,9) -117.9944 calculate D2E/DX2 analytically ! ! D27 D(8,6,11,9) -1.4172 calculate D2E/DX2 analytically ! ! D28 D(6,8,9,10) -118.4627 calculate D2E/DX2 analytically ! ! D29 D(6,8,9,11) -1.4262 calculate D2E/DX2 analytically ! ! D30 D(6,8,9,12) 119.4389 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,6) 0.8725 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,6) 91.5971 calculate D2E/DX2 analytically ! ! D33 D(12,9,11,6) -88.4042 calculate D2E/DX2 analytically ! ! D34 D(8,9,12,13) 98.5488 calculate D2E/DX2 analytically ! ! D35 D(8,9,12,14) -81.4503 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,13) -0.0041 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,14) 179.9969 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,13) 179.9972 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,14) -0.0018 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,3) 74.347 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,15) 179.9929 calculate D2E/DX2 analytically ! ! D42 D(9,12,14,16) -0.0069 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,3) -105.6521 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,15) -0.0062 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,16) 179.9941 calculate D2E/DX2 analytically ! ! D46 D(3,14,16,1) -8.3467 calculate D2E/DX2 analytically ! ! D47 D(12,14,16,1) 84.593 calculate D2E/DX2 analytically ! ! D48 D(15,14,16,1) -95.4068 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 0.276758 -1.633851 0.323052 2 1 0 1.151004 -1.083052 0.609525 3 1 0 0.407860 -2.664592 0.051419 4 6 0 -0.978365 -1.040310 0.302905 5 1 0 -1.049125 -0.004791 0.584968 6 6 0 -2.148132 -1.695898 -0.057472 7 1 0 -3.094473 -1.191725 -0.056534 8 1 0 -2.138148 -2.729700 -0.348247 9 6 0 -1.742877 -2.568077 -2.036782 10 1 0 -2.651435 -3.015510 -2.389031 11 1 0 -1.776144 -1.530475 -1.761693 12 6 0 -0.566527 -3.299264 -1.938812 13 1 0 -0.592915 -4.334791 -2.228385 14 6 0 0.641648 -2.781320 -1.491520 15 1 0 1.523309 -3.388894 -1.434243 16 1 0 0.727535 -1.754335 -1.189322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072266 0.000000 3 H 1.073964 1.834398 0.000000 4 C 1.388536 2.151756 2.150153 0.000000 5 H 2.116696 2.450269 3.079289 1.075577 0.000000 6 C 2.455349 3.421223 2.735566 1.388532 2.116693 7 H 3.421222 4.298781 3.800964 2.151752 2.450262 8 H 2.735562 3.800961 2.578009 2.150148 3.079284 9 C 3.243535 4.193184 2.999261 2.897013 3.731662 10 H 4.223587 5.213855 3.929151 3.734581 4.525096 11 H 2.927670 3.793555 3.056709 2.266997 2.891900 12 C 2.932705 3.788870 2.305051 3.209015 4.178028 13 H 3.815919 4.654976 2.998104 4.172482 5.183820 14 C 2.177728 2.749173 1.564910 2.979180 3.857412 15 H 2.778876 3.103628 1.993999 3.846024 4.706036 16 H 1.582717 1.966164 1.571686 2.376272 3.060316 6 7 8 9 10 6 C 0.000000 7 H 1.072265 0.000000 8 H 1.073963 1.834400 0.000000 9 C 2.200590 2.764514 1.741697 0.000000 10 H 2.725960 2.993830 2.123664 1.072266 0.000000 11 H 1.752172 2.181813 1.888654 1.073964 1.834398 12 C 2.934569 3.791464 2.307443 1.388536 2.151756 13 H 3.754374 4.566574 2.915301 2.116696 2.450269 14 C 3.319262 4.306343 3.006160 2.455349 3.421223 15 H 4.270973 5.296181 3.875589 3.421222 4.298781 16 H 3.090948 4.025852 3.141796 2.735562 3.800961 11 12 13 14 15 11 H 0.000000 12 C 2.150153 0.000000 13 H 3.079289 1.075577 0.000000 14 C 2.735566 1.388532 2.116693 0.000000 15 H 3.800964 2.151752 2.450262 1.072265 0.000000 16 H 2.578009 2.150148 3.079284 1.073963 1.834400 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 0.980909 1.287067 -0.159341 2 1 0 1.372211 2.215963 0.206429 3 1 0 0.090592 1.326534 -0.758653 4 6 0 1.599078 0.077604 0.128928 5 1 0 2.488108 0.099283 0.733925 6 6 0 1.144838 -1.158005 -0.312614 7 1 0 1.659306 -2.064809 -0.062052 8 1 0 0.262632 -1.240696 -0.919468 9 6 0 -0.959758 -1.267081 0.320926 10 1 0 -1.326256 -2.243199 0.070671 11 1 0 -0.082038 -1.210719 0.937228 12 6 0 -1.593278 -0.117785 -0.132727 13 1 0 -2.468432 -0.235478 -0.746828 14 6 0 -1.171107 1.173479 0.154381 15 1 0 -1.696189 2.029689 -0.221047 16 1 0 -0.304025 1.351763 0.762477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8316736 3.4767092 2.1495720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5262465984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.430494670 A.U. after 14 cycles Convg = 0.8689D-08 -V/T = 1.9998 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=4652799. 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= 8.56D-02 1.44D-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= 2.95D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.21D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.59D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.07D-09 6.37D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.94D-12 3.74D-07. Inverted reduced A of dimension 229 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 -- -11.18035 -11.17688 -11.17335 -11.17264 -11.17046 Alpha occ. eigenvalues -- -11.17033 -1.12043 -1.04552 -0.99765 -0.87858 Alpha occ. eigenvalues -- -0.81989 -0.72219 -0.67590 -0.65250 -0.63358 Alpha occ. eigenvalues -- -0.59067 -0.56000 -0.54173 -0.53430 -0.52627 Alpha occ. eigenvalues -- -0.42059 -0.32625 -0.23248 Alpha virt. eigenvalues -- 0.08507 0.17616 0.27349 0.28071 0.29707 Alpha virt. eigenvalues -- 0.33600 0.34335 0.35158 0.35837 0.37987 Alpha virt. eigenvalues -- 0.39179 0.40040 0.40253 0.49653 0.54532 Alpha virt. eigenvalues -- 0.56213 0.63203 0.81389 0.90137 0.90449 Alpha virt. eigenvalues -- 0.94345 1.00134 1.02160 1.05194 1.05345 Alpha virt. eigenvalues -- 1.06575 1.07383 1.14806 1.17498 1.19600 Alpha virt. eigenvalues -- 1.22762 1.23736 1.28110 1.30550 1.33856 Alpha virt. eigenvalues -- 1.33961 1.35342 1.39541 1.42045 1.43503 Alpha virt. eigenvalues -- 1.44622 1.59866 1.62447 1.65923 1.70172 Alpha virt. eigenvalues -- 1.80641 1.85977 2.01789 2.07698 2.12136 Alpha virt. eigenvalues -- 2.32602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.617228 0.385532 0.400543 0.428272 -0.038182 -0.100126 2 H 0.385532 0.434941 -0.016489 -0.042520 -0.001411 0.002079 3 H 0.400543 -0.016489 0.455807 -0.044252 0.001682 0.003037 4 C 0.428272 -0.042520 -0.044252 5.272554 0.408397 0.412331 5 H -0.038182 -0.001411 0.001682 0.408397 0.438745 -0.037688 6 C -0.100126 0.002079 0.003037 0.412331 -0.037688 5.528028 7 H 0.002291 -0.000031 -0.000026 -0.045550 -0.001670 0.390265 8 H 0.002246 -0.000012 0.001357 -0.046435 0.001593 0.402364 9 C -0.005469 0.000030 -0.000370 -0.034176 -0.000091 -0.001612 10 H 0.000081 0.000000 -0.000011 0.000947 -0.000004 -0.003709 11 H 0.000233 0.000005 -0.000036 -0.021156 -0.000200 -0.036904 12 C -0.032748 0.000970 -0.018043 0.004985 -0.000114 -0.031139 13 H -0.000152 -0.000003 -0.000410 -0.000106 0.000000 -0.000109 14 C -0.030923 -0.004501 -0.060784 -0.027050 -0.000154 -0.004000 15 H -0.003418 0.000003 0.000860 0.000776 -0.000002 0.000017 16 H -0.060053 0.000730 -0.059560 -0.013767 -0.000400 -0.000393 7 8 9 10 11 12 1 C 0.002291 0.002246 -0.005469 0.000081 0.000233 -0.032748 2 H -0.000031 -0.000012 0.000030 0.000000 0.000005 0.000970 3 H -0.000026 0.001357 -0.000370 -0.000011 -0.000036 -0.018043 4 C -0.045550 -0.046435 -0.034176 0.000947 -0.021156 0.004985 5 H -0.001670 0.001593 -0.000091 -0.000004 -0.000200 -0.000114 6 C 0.390265 0.402364 -0.001612 -0.003709 -0.036904 -0.031139 7 H 0.442959 -0.017281 -0.002491 -0.000075 0.000142 0.000802 8 H -0.017281 0.429305 -0.037272 -0.000391 -0.019326 -0.019780 9 C -0.002491 -0.037272 5.532385 0.390312 0.402810 0.411856 10 H -0.000075 -0.000391 0.390312 0.442985 -0.016993 -0.045279 11 H 0.000142 -0.019326 0.402810 -0.016993 0.427750 -0.046480 12 C 0.000802 -0.019780 0.411856 -0.045279 -0.046480 5.280607 13 H -0.000002 -0.000197 -0.037676 -0.001626 0.001589 0.408756 14 C 0.000058 0.000261 -0.100212 0.002303 0.002131 0.424523 15 H 0.000000 0.000005 0.002090 -0.000031 -0.000008 -0.042872 16 H -0.000006 -0.000067 0.003169 -0.000025 0.001359 -0.043686 13 14 15 16 1 C -0.000152 -0.030923 -0.003418 -0.060053 2 H -0.000003 -0.004501 0.000003 0.000730 3 H -0.000410 -0.060784 0.000860 -0.059560 4 C -0.000106 -0.027050 0.000776 -0.013767 5 H 0.000000 -0.000154 -0.000002 -0.000400 6 C -0.000109 -0.004000 0.000017 -0.000393 7 H -0.000002 0.000058 0.000000 -0.000006 8 H -0.000197 0.000261 0.000005 -0.000067 9 C -0.037676 -0.100212 0.002090 0.003169 10 H -0.001626 0.002303 -0.000031 -0.000025 11 H 0.001589 0.002131 -0.000008 0.001359 12 C 0.408756 0.424523 -0.042872 -0.043686 13 H 0.438312 -0.038234 -0.001407 0.001667 14 C -0.038234 5.619860 0.384956 0.400098 15 H -0.001407 0.384956 0.431558 -0.016298 16 H 0.001667 0.400098 -0.016298 0.453304 Mulliken atomic charges: 1 1 C -0.565356 2 H 0.240677 3 H 0.336695 4 C -0.253250 5 H 0.229500 6 C -0.522440 7 H 0.230618 8 H 0.303632 9 C -0.523283 10 H 0.231515 11 H 0.305083 12 C -0.252357 13 H 0.229597 14 C -0.568332 15 H 0.243772 16 H 0.333929 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012017 4 C -0.023750 6 C 0.011809 9 C 0.013315 12 C -0.022760 14 C 0.009369 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.900811 2 H 0.603274 3 H 0.317153 4 C -0.603501 5 H 0.593882 6 C -0.901299 7 H 0.600520 8 H 0.293843 9 C -0.893826 10 H 0.589507 11 H 0.297726 12 C -0.602968 13 H 0.592464 14 C -0.911478 15 H 0.615425 16 H 0.310089 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019616 2 H 0.000000 3 H 0.000000 4 C -0.009619 5 H 0.000000 6 C -0.006936 7 H 0.000000 8 H 0.000000 9 C -0.006593 10 H 0.000000 11 H 0.000000 12 C -0.010504 13 H 0.000000 14 C 0.014036 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.3643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0450 Y= 0.0931 Z= 0.0249 Tot= 0.1064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8172 YY= -34.5073 ZZ= -43.4849 XY= -0.5296 XZ= 6.1106 YZ= 0.4399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2141 YY= 5.0959 ZZ= -3.8818 XY= -0.5296 XZ= 6.1106 YZ= 0.4399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3035 YYY= 0.4322 ZZZ= 0.0768 XYY= -0.2924 XXY= -0.5168 XXZ= -0.1458 XZZ= -0.1115 YZZ= -0.0209 YYZ= 0.1159 XYZ= 0.8056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1890 YYYY= -304.4697 ZZZZ= -74.0978 XXXY= -2.7524 XXXZ= 30.7202 YYYX= -1.0891 YYYZ= 2.1157 ZZZX= 9.8693 ZZZY= 0.7058 XXYY= -119.1118 XXZZ= -92.9718 YYZZ= -74.0052 XXYZ= 0.5223 YYXZ= 10.2412 ZZXY= -0.1172 N-N= 2.285262465984D+02 E-N=-9.947401621613D+02 KE= 2.314717872391D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 93.068 -0.881 83.447 0.870 0.345 31.642 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 -0.030891343 0.008027776 0.054356860 2 1 0.002469073 -0.000096982 -0.005963159 3 1 -0.009726368 -0.011400149 0.072291114 4 6 0.006603092 -0.011687961 0.012973534 5 1 0.001516938 0.000789232 -0.004455020 6 6 0.003999018 -0.011504184 0.028936191 7 1 0.000703559 0.000779139 -0.004659484 8 1 -0.013191955 -0.002840242 0.048180121 9 6 0.014542872 0.010987665 -0.025864189 10 1 -0.000404410 -0.000306044 0.002385415 11 1 0.005968119 0.001800480 -0.049866803 12 6 0.009684543 0.010299009 -0.011481508 13 1 -0.000313685 -0.000690370 0.004673977 14 6 -0.009698570 -0.005018341 -0.060695634 15 1 -0.000271863 -0.000305781 0.008139952 16 1 0.019010979 0.011166753 -0.068951369 ------------------------------------------------------------------- Cartesian Forces: Max 0.072291114 RMS 0.023427912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061888845 RMS 0.011185352 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 --- -0.04685 0.00725 0.01152 0.01246 0.01293 Eigenvalues --- 0.01557 0.01623 0.01785 0.02337 0.02500 Eigenvalues --- 0.02634 0.02848 0.02903 0.03045 0.03819 Eigenvalues --- 0.03966 0.05291 0.05329 0.07111 0.07544 Eigenvalues --- 0.08047 0.08714 0.08810 0.10227 0.14901 Eigenvalues --- 0.15036 0.15218 0.17592 0.27448 0.29891 Eigenvalues --- 0.31448 0.35711 0.38090 0.38716 0.39079 Eigenvalues --- 0.40276 0.40347 0.40383 0.40409 0.45031 Eigenvalues --- 0.46954 0.54433 Eigenvectors required to have negative eigenvalues: A17 A19 A16 A24 R5 1 0.23961 -0.23953 -0.23876 0.23721 -0.21929 R4 A30 A34 A7 A5 1 -0.20905 0.17821 -0.17441 -0.17308 0.17273 RFO step: Lambda0=4.582184235D-03 Lambda=-7.90123106D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.02550903 RMS(Int)= 0.00047079 Iteration 2 RMS(Cart)= 0.00056236 RMS(Int)= 0.00019854 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02629 0.00037 0.00000 -0.00016 -0.00016 2.02613 R2 2.02950 0.00255 0.00000 -0.00522 -0.00504 2.02446 R3 2.62395 -0.01668 0.00000 0.00696 0.00713 2.63108 R4 2.99090 0.06054 0.00000 0.11987 0.11990 3.11080 R5 2.95725 0.06189 0.00000 0.12099 0.12110 3.07835 R6 2.03255 -0.00051 0.00000 0.00019 0.00019 2.03274 R7 2.62395 -0.00499 0.00000 -0.02566 -0.02585 2.59809 R8 2.02629 -0.00026 0.00000 0.00065 0.00065 2.02694 R9 2.02950 -0.00736 0.00000 -0.00873 -0.00892 2.02058 R10 3.31113 0.04135 0.00000 0.14345 0.14342 3.45455 R11 3.29133 0.04154 0.00000 0.14445 0.14442 3.43575 R12 2.02629 -0.00031 0.00000 0.00054 0.00054 2.02683 R13 2.02950 -0.00891 0.00000 -0.00924 -0.00943 2.02007 R14 2.62395 -0.00691 0.00000 -0.02674 -0.02694 2.59702 R15 2.03255 -0.00059 0.00000 0.00010 0.00010 2.03264 R16 2.62395 -0.01459 0.00000 0.00749 0.00765 2.63160 R17 2.02629 0.00038 0.00000 0.00002 0.00002 2.02630 R18 2.02950 0.00322 0.00000 -0.00537 -0.00521 2.02429 A1 2.04997 -0.00141 0.00000 -0.00614 -0.00613 2.04384 A2 2.11916 0.00209 0.00000 -0.00014 -0.00057 2.11858 A3 1.63302 -0.00338 0.00000 -0.02889 -0.02895 1.60407 A4 2.11406 -0.00068 0.00000 0.00628 0.00657 2.12063 A5 1.21374 0.00867 0.00000 0.05913 0.05895 1.27269 A6 1.85055 -0.00613 0.00000 -0.01276 -0.01278 1.83777 A7 1.91686 -0.00871 0.00000 -0.05979 -0.05956 1.85730 A8 2.05692 -0.00066 0.00000 -0.00770 -0.00763 2.04929 A9 2.16935 -0.00036 0.00000 0.00247 0.00230 2.17165 A10 2.05692 0.00102 0.00000 0.00523 0.00531 2.06222 A11 2.11915 -0.00076 0.00000 0.00089 0.00114 2.12030 A12 2.11405 0.00232 0.00000 -0.00199 -0.00237 2.11168 A13 1.59981 0.00301 0.00000 0.00270 0.00234 1.60215 A14 2.04998 -0.00157 0.00000 0.00110 0.00112 2.05110 A15 1.71513 -0.00512 0.00000 -0.00184 -0.00176 1.71337 A16 1.39547 0.00376 0.00000 -0.01455 -0.01441 1.38106 A17 1.74698 -0.00430 0.00000 0.01423 0.01406 1.76103 A18 1.65837 -0.00285 0.00000 0.00083 0.00091 1.65928 A19 1.40433 0.00410 0.00000 -0.01487 -0.01473 1.38960 A20 1.64586 0.00041 0.00000 -0.00151 -0.00188 1.64399 A21 2.04997 -0.00094 0.00000 0.00117 0.00121 2.05118 A22 2.11916 -0.00021 0.00000 0.00252 0.00276 2.12192 A23 2.11406 0.00115 0.00000 -0.00369 -0.00410 2.10995 A24 1.73604 -0.00359 0.00000 0.01487 0.01470 1.75075 A25 2.05692 0.00120 0.00000 0.00682 0.00688 2.06380 A26 2.16935 -0.00079 0.00000 -0.00023 -0.00040 2.16895 A27 2.05692 -0.00041 0.00000 -0.00659 -0.00652 2.05039 A28 1.78794 -0.00248 0.00000 -0.00216 -0.00215 1.78580 A29 1.68347 -0.00556 0.00000 -0.03849 -0.03856 1.64491 A30 1.22726 0.00813 0.00000 0.05930 0.05905 1.28632 A31 2.11915 0.00104 0.00000 -0.00033 -0.00071 2.11845 A32 2.11405 0.00122 0.00000 0.00842 0.00836 2.12241 A33 2.04998 -0.00226 0.00000 -0.00810 -0.00780 2.04217 A34 1.89536 -0.00794 0.00000 -0.05778 -0.05763 1.83774 D1 -1.59900 0.00060 0.00000 0.00572 0.00574 -1.59325 D2 1.54257 -0.00025 0.00000 0.02308 0.02313 1.56570 D3 -0.14751 0.00206 0.00000 0.00706 0.00662 -0.14089 D4 -0.00007 -0.00203 0.00000 -0.00577 -0.00580 -0.00587 D5 3.14154 -0.00509 0.00000 -0.01312 -0.01314 3.12839 D6 3.14154 -0.00115 0.00000 -0.02382 -0.02393 3.11761 D7 -0.00003 -0.00421 0.00000 -0.03117 -0.03128 -0.03131 D8 -1.82489 0.00560 0.00000 0.03962 0.03946 -1.78544 D9 1.31671 0.00254 0.00000 0.03227 0.03211 1.34883 D10 2.27406 -0.00001 0.00000 -0.00332 -0.00377 2.27029 D11 0.21420 0.00130 0.00000 -0.00041 -0.00021 0.21399 D12 -1.84234 -0.00074 0.00000 -0.01817 -0.01819 -1.86053 D13 -1.85796 -0.00132 0.00000 -0.01369 -0.01409 -1.87204 D14 2.25739 0.00020 0.00000 0.00051 -0.00017 2.25722 D15 0.21724 0.00114 0.00000 -0.00088 -0.00063 0.21661 D16 3.14147 0.00190 0.00000 0.00805 0.00805 -3.13367 D17 -0.00012 0.00368 0.00000 -0.00754 -0.00762 -0.00774 D18 -1.38349 -0.00237 0.00000 0.00770 0.00761 -1.37588 D19 -0.00011 -0.00116 0.00000 0.00070 0.00066 0.00055 D20 3.14149 0.00062 0.00000 -0.01488 -0.01501 3.12648 D21 1.75812 -0.00543 0.00000 0.00035 0.00022 1.75834 D22 -1.48289 -0.00492 0.00000 0.01141 0.01141 -1.47148 D23 1.65871 -0.00321 0.00000 -0.00357 -0.00366 1.65505 D24 0.01528 0.00048 0.00000 0.00606 0.00584 0.02112 D25 2.09298 0.00032 0.00000 -0.01247 -0.01289 2.08008 D26 -2.05939 -0.00053 0.00000 -0.01128 -0.01151 -2.07090 D27 -0.02473 -0.00120 0.00000 -0.01101 -0.01112 -0.03586 D28 -2.06756 -0.00071 0.00000 -0.01194 -0.01213 -2.07969 D29 -0.02489 -0.00120 0.00000 -0.01106 -0.01117 -0.03607 D30 2.08460 -0.00015 0.00000 -0.01438 -0.01477 2.06983 D31 0.01523 0.00049 0.00000 0.00604 0.00582 0.02105 D32 1.59867 -0.00048 0.00000 -0.00090 -0.00099 1.59768 D33 -1.54294 -0.00227 0.00000 0.01619 0.01618 -1.52677 D34 1.72000 -0.00407 0.00000 0.00285 0.00271 1.72271 D35 -1.42158 -0.00101 0.00000 0.01208 0.01200 -1.40958 D36 -0.00007 -0.00092 0.00000 0.00240 0.00236 0.00229 D37 3.14154 0.00213 0.00000 0.01163 0.01164 -3.13001 D38 3.14154 0.00094 0.00000 -0.01537 -0.01551 3.12604 D39 -0.00003 0.00400 0.00000 -0.00614 -0.00622 -0.00626 D40 1.29760 0.00383 0.00000 0.03571 0.03563 1.33322 D41 3.14147 -0.00437 0.00000 -0.01359 -0.01363 3.12784 D42 -0.00012 -0.00435 0.00000 -0.03294 -0.03311 -0.03323 D43 -1.84398 0.00688 0.00000 0.04494 0.04484 -1.79913 D44 -0.00011 -0.00131 0.00000 -0.00436 -0.00441 -0.00452 D45 3.14149 -0.00129 0.00000 -0.02371 -0.02389 3.11760 D46 -0.14568 0.00196 0.00000 0.00653 0.00613 -0.13954 D47 1.47643 0.00332 0.00000 0.03592 0.03598 1.51241 D48 -1.66516 0.00334 0.00000 0.01731 0.01732 -1.64784 Item Value Threshold Converged? Maximum Force 0.061889 0.000450 NO RMS Force 0.011185 0.000300 NO Maximum Displacement 0.099011 0.001800 NO RMS Displacement 0.025634 0.001200 NO Predicted change in Energy=-2.770315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270314 -1.645788 0.337280 2 1 0 1.151212 -1.094439 0.601108 3 1 0 0.395842 -2.683772 0.103814 4 6 0 -0.984505 -1.042751 0.319955 5 1 0 -1.037659 -0.002143 0.587156 6 6 0 -2.150898 -1.685079 -0.022328 7 1 0 -3.092683 -1.171741 -0.026443 8 1 0 -2.148485 -2.715243 -0.308750 9 6 0 -1.734565 -2.580314 -2.073978 10 1 0 -2.642260 -3.035562 -2.419236 11 1 0 -1.771653 -1.546335 -1.805233 12 6 0 -0.568152 -3.297859 -1.958825 13 1 0 -0.582515 -4.339309 -2.227434 14 6 0 0.637028 -2.767867 -1.505029 15 1 0 1.517453 -3.374236 -1.421737 16 1 0 0.731500 -1.734145 -1.240491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072181 0.000000 3 H 1.071296 1.828624 0.000000 4 C 1.392308 2.154763 2.155232 0.000000 5 H 2.115372 2.446316 3.078909 1.075680 0.000000 6 C 2.448086 3.411958 2.738464 1.374851 2.107853 7 H 3.415664 4.290738 3.804341 2.140337 2.442864 8 H 2.722439 3.787195 2.577751 2.132451 3.065533 9 C 3.272161 4.206141 3.048297 2.942380 3.770182 10 H 4.244165 5.223109 3.964795 3.771288 4.562321 11 H 2.961398 3.812851 3.104232 2.321556 2.940545 12 C 2.950332 3.790057 2.358149 3.232909 4.190966 13 H 3.815774 4.640651 3.022036 4.185461 5.190384 14 C 2.188068 2.738716 1.628993 2.989307 3.851109 15 H 2.763518 3.069774 2.015454 3.837852 4.683509 16 H 1.646165 1.994209 1.679766 2.420266 3.077344 6 7 8 9 10 6 C 0.000000 7 H 1.072609 0.000000 8 H 1.069243 1.831285 0.000000 9 C 2.276850 2.832130 1.818122 0.000000 10 H 2.794712 3.066296 2.191021 1.072550 0.000000 11 H 1.828067 2.247117 1.935926 1.068976 1.831052 12 C 2.975931 3.824622 2.357889 1.374282 2.140724 13 H 3.790417 4.602042 2.961622 2.108277 2.445218 14 C 3.338168 4.317936 3.031985 2.446085 3.414844 15 H 4.274155 5.296337 3.887431 3.410477 4.291027 16 H 3.129624 4.051491 3.181982 2.737185 3.803338 11 12 13 14 15 11 H 0.000000 12 C 2.130690 0.000000 13 H 3.064801 1.075628 0.000000 14 C 2.717353 1.392581 2.116266 0.000000 15 H 3.782395 2.155005 2.447525 1.072273 0.000000 16 H 2.572933 2.156456 3.080191 1.071209 1.827696 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 1.004463 1.272512 -0.163622 2 1 0 1.385481 2.196733 0.223953 3 1 0 0.147673 1.328191 -0.804314 4 6 0 1.610710 0.055562 0.136411 5 1 0 2.480797 0.078190 0.768491 6 6 0 1.167096 -1.165576 -0.313304 7 1 0 1.667273 -2.076183 -0.046642 8 1 0 0.298797 -1.241927 -0.932584 9 6 0 -1.017759 -1.253860 0.321252 10 1 0 -1.393870 -2.222246 0.054546 11 1 0 -0.153752 -1.215327 0.949516 12 6 0 -1.606528 -0.101039 -0.140275 13 1 0 -2.465453 -0.189622 -0.781660 14 6 0 -1.157814 1.182824 0.159112 15 1 0 -1.645993 2.051429 -0.237090 16 1 0 -0.321968 1.348217 0.808339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8366075 3.3920199 2.1249483 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5448096045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.458327846 A.U. after 15 cycles Convg = 0.1450D-08 -V/T = 2.0000 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 -0.021935201 0.001518794 0.040599393 2 1 0.001821460 0.000075135 -0.005125311 3 1 -0.008168251 -0.010700660 0.060825314 4 6 0.004984246 -0.007442438 0.011437434 5 1 0.001121449 0.000735130 -0.003814560 6 6 0.001715947 -0.008594626 0.024151284 7 1 0.000617836 0.000687366 -0.003623837 8 1 -0.011468730 -0.003382993 0.040211655 9 6 0.010515072 0.008163988 -0.022240113 10 1 -0.000264535 -0.000325321 0.001844547 11 1 0.004539749 0.002899564 -0.041667103 12 6 0.008276411 0.006515506 -0.010235138 13 1 -0.000424655 -0.000658625 0.003964426 14 6 -0.006326628 0.000525221 -0.044987859 15 1 -0.000587486 -0.000397489 0.006939510 16 1 0.015583315 0.010381448 -0.058279642 ------------------------------------------------------------------- Cartesian Forces: Max 0.060825314 RMS 0.018949693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049715777 RMS 0.009076377 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 --- -0.04544 0.00727 0.01151 0.01246 0.01293 Eigenvalues --- 0.01557 0.01602 0.01776 0.02329 0.02505 Eigenvalues --- 0.02632 0.02852 0.02900 0.03068 0.03788 Eigenvalues --- 0.03966 0.05131 0.05306 0.07005 0.07276 Eigenvalues --- 0.08044 0.08672 0.08739 0.10220 0.14902 Eigenvalues --- 0.15032 0.15215 0.17587 0.27415 0.29853 Eigenvalues --- 0.31428 0.35711 0.38065 0.38716 0.39079 Eigenvalues --- 0.40276 0.40347 0.40383 0.40409 0.45029 Eigenvalues --- 0.46953 0.54397 Eigenvectors required to have negative eigenvalues: A19 A17 A16 A24 R5 1 -0.24157 0.24124 -0.24084 0.23910 -0.22179 R4 A30 A34 A7 A5 1 -0.21211 0.17533 -0.17178 -0.17026 0.16988 RFO step: Lambda0=2.758969322D-03 Lambda=-6.33252787D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.02506976 RMS(Int)= 0.00046035 Iteration 2 RMS(Cart)= 0.00057425 RMS(Int)= 0.00018620 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00018620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02613 0.00027 0.00000 -0.00011 -0.00011 2.02602 R2 2.02446 0.00095 0.00000 -0.00766 -0.00750 2.01695 R3 2.63108 -0.01074 0.00000 0.00766 0.00781 2.63889 R4 3.11080 0.04866 0.00000 0.12217 0.12219 3.23299 R5 3.07835 0.04972 0.00000 0.12374 0.12383 3.20218 R6 2.03274 -0.00029 0.00000 0.00025 0.00025 2.03299 R7 2.59809 -0.00243 0.00000 -0.01923 -0.01939 2.57871 R8 2.02694 -0.00020 0.00000 0.00041 0.00041 2.02735 R9 2.02058 -0.00484 0.00000 -0.00658 -0.00674 2.01383 R10 3.45455 0.03454 0.00000 0.13994 0.13990 3.59445 R11 3.43575 0.03471 0.00000 0.14115 0.14111 3.57687 R12 2.02683 -0.00023 0.00000 0.00034 0.00034 2.02716 R13 2.02007 -0.00585 0.00000 -0.00669 -0.00686 2.01321 R14 2.59702 -0.00359 0.00000 -0.01966 -0.01983 2.57719 R15 2.03264 -0.00035 0.00000 0.00019 0.00019 2.03283 R16 2.63160 -0.00943 0.00000 0.00776 0.00790 2.63950 R17 2.02630 0.00028 0.00000 0.00001 0.00001 2.02631 R18 2.02429 0.00139 0.00000 -0.00771 -0.00756 2.01673 A1 2.04384 -0.00108 0.00000 -0.00445 -0.00445 2.03939 A2 2.11858 0.00109 0.00000 -0.00277 -0.00320 2.11538 A3 1.60407 -0.00329 0.00000 -0.02861 -0.02869 1.57538 A4 2.12063 -0.00001 0.00000 0.00690 0.00712 2.12775 A5 1.27269 0.00830 0.00000 0.06369 0.06351 1.33620 A6 1.83777 -0.00491 0.00000 -0.01410 -0.01420 1.82357 A7 1.85730 -0.00833 0.00000 -0.06433 -0.06409 1.79321 A8 2.04929 -0.00047 0.00000 -0.00605 -0.00597 2.04332 A9 2.17165 -0.00020 0.00000 0.00202 0.00185 2.17350 A10 2.06222 0.00066 0.00000 0.00398 0.00405 2.06628 A11 2.12030 -0.00030 0.00000 0.00126 0.00150 2.12180 A12 2.11168 0.00138 0.00000 -0.00254 -0.00287 2.10881 A13 1.60215 0.00182 0.00000 -0.00015 -0.00045 1.60170 A14 2.05110 -0.00107 0.00000 0.00115 0.00121 2.05231 A15 1.71337 -0.00420 0.00000 -0.00411 -0.00404 1.70933 A16 1.38106 0.00369 0.00000 -0.00438 -0.00425 1.37681 A17 1.76103 -0.00404 0.00000 0.00405 0.00389 1.76493 A18 1.65928 -0.00236 0.00000 -0.00069 -0.00062 1.65866 A19 1.38960 0.00386 0.00000 -0.00485 -0.00472 1.38488 A20 1.64399 -0.00022 0.00000 -0.00467 -0.00498 1.63900 A21 2.05118 -0.00057 0.00000 0.00141 0.00147 2.05266 A22 2.12192 0.00009 0.00000 0.00238 0.00261 2.12453 A23 2.10995 0.00050 0.00000 -0.00396 -0.00432 2.10564 A24 1.75075 -0.00355 0.00000 0.00474 0.00459 1.75533 A25 2.06380 0.00081 0.00000 0.00511 0.00517 2.06898 A26 2.16895 -0.00049 0.00000 0.00010 -0.00007 2.16888 A27 2.05039 -0.00033 0.00000 -0.00528 -0.00521 2.04518 A28 1.78580 -0.00204 0.00000 -0.00410 -0.00414 1.78165 A29 1.64491 -0.00511 0.00000 -0.03778 -0.03789 1.60702 A30 1.28632 0.00786 0.00000 0.06364 0.06339 1.34971 A31 2.11845 0.00041 0.00000 -0.00257 -0.00295 2.11550 A32 2.12241 0.00120 0.00000 0.00773 0.00760 2.13001 A33 2.04217 -0.00163 0.00000 -0.00553 -0.00524 2.03693 A34 1.83774 -0.00771 0.00000 -0.06229 -0.06214 1.77560 D1 -1.59325 0.00049 0.00000 0.00335 0.00341 -1.58985 D2 1.56570 0.00051 0.00000 0.02463 0.02478 1.59049 D3 -0.14089 0.00158 0.00000 0.00631 0.00588 -0.13501 D4 -0.00587 -0.00171 0.00000 -0.00497 -0.00497 -0.01084 D5 3.12839 -0.00416 0.00000 -0.01237 -0.01236 3.11604 D6 3.11761 -0.00175 0.00000 -0.02717 -0.02727 3.09034 D7 -0.03131 -0.00420 0.00000 -0.03457 -0.03466 -0.06597 D8 -1.78544 0.00527 0.00000 0.04127 0.04111 -1.74433 D9 1.34883 0.00282 0.00000 0.03387 0.03372 1.38255 D10 2.27029 -0.00008 0.00000 -0.00287 -0.00328 2.26701 D11 0.21399 0.00101 0.00000 0.00031 0.00055 0.21454 D12 -1.86053 -0.00115 0.00000 -0.01889 -0.01885 -1.87939 D13 -1.87204 -0.00147 0.00000 -0.01444 -0.01478 -1.88682 D14 2.25722 0.00016 0.00000 0.00095 0.00028 2.25750 D15 0.21661 0.00089 0.00000 -0.00010 0.00018 0.21679 D16 -3.13367 0.00150 0.00000 0.00660 0.00660 -3.12707 D17 -0.00774 0.00293 0.00000 -0.00315 -0.00322 -0.01096 D18 -1.37588 -0.00236 0.00000 0.00183 0.00175 -1.37412 D19 0.00055 -0.00098 0.00000 -0.00089 -0.00092 -0.00038 D20 3.12648 0.00046 0.00000 -0.01064 -0.01074 3.11574 D21 1.75834 -0.00484 0.00000 -0.00566 -0.00577 1.75257 D22 -1.47148 -0.00373 0.00000 0.00795 0.00795 -1.46354 D23 1.65505 -0.00235 0.00000 -0.00141 -0.00149 1.65356 D24 0.02112 0.00038 0.00000 0.00568 0.00549 0.02661 D25 2.08008 -0.00038 0.00000 -0.01346 -0.01384 2.06625 D26 -2.07090 -0.00087 0.00000 -0.01272 -0.01290 -2.08380 D27 -0.03586 -0.00112 0.00000 -0.01124 -0.01134 -0.04720 D28 -2.07969 -0.00094 0.00000 -0.01280 -0.01296 -2.09265 D29 -0.03607 -0.00112 0.00000 -0.01129 -0.01138 -0.04744 D30 2.06983 -0.00067 0.00000 -0.01441 -0.01477 2.05505 D31 0.02105 0.00039 0.00000 0.00567 0.00547 0.02653 D32 1.59768 -0.00019 0.00000 0.00210 0.00203 1.59971 D33 -1.52677 -0.00158 0.00000 0.01333 0.01333 -1.51344 D34 1.72271 -0.00371 0.00000 -0.00283 -0.00295 1.71976 D35 -1.40958 -0.00119 0.00000 0.00646 0.00638 -1.40320 D36 0.00229 -0.00079 0.00000 0.00055 0.00052 0.00281 D37 -3.13001 0.00174 0.00000 0.00984 0.00985 -3.12016 D38 3.12604 0.00065 0.00000 -0.01115 -0.01126 3.11477 D39 -0.00626 0.00317 0.00000 -0.00186 -0.00194 -0.00819 D40 1.33322 0.00383 0.00000 0.03706 0.03698 1.37021 D41 3.12784 -0.00367 0.00000 -0.01297 -0.01298 3.11486 D42 -0.03323 -0.00436 0.00000 -0.03626 -0.03639 -0.06962 D43 -1.79913 0.00633 0.00000 0.04624 0.04614 -1.75299 D44 -0.00452 -0.00116 0.00000 -0.00380 -0.00382 -0.00834 D45 3.11760 -0.00186 0.00000 -0.02708 -0.02723 3.09037 D46 -0.13954 0.00152 0.00000 0.00584 0.00546 -0.13408 D47 1.51241 0.00344 0.00000 0.03682 0.03695 1.54935 D48 -1.64784 0.00280 0.00000 0.01453 0.01455 -1.63329 Item Value Threshold Converged? Maximum Force 0.049716 0.000450 NO RMS Force 0.009076 0.000300 NO Maximum Displacement 0.104056 0.001800 NO RMS Displacement 0.025200 0.001200 NO Predicted change in Energy=-2.327871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265300 -1.661178 0.350022 2 1 0 1.151587 -1.108597 0.592085 3 1 0 0.384839 -2.704422 0.158877 4 6 0 -0.988624 -1.046790 0.334397 5 1 0 -1.024764 -0.001271 0.585303 6 6 0 -2.154622 -1.676595 0.008959 7 1 0 -3.091603 -1.154158 -0.000153 8 1 0 -2.160506 -2.705462 -0.268639 9 6 0 -1.728745 -2.589891 -2.107906 10 1 0 -2.634884 -3.053500 -2.446618 11 1 0 -1.769159 -1.557065 -1.849836 12 6 0 -0.568664 -3.294593 -1.975516 13 1 0 -0.572282 -4.341647 -2.222204 14 6 0 0.633530 -2.751354 -1.516638 15 1 0 1.511612 -3.357230 -1.408612 16 1 0 0.736958 -1.712833 -1.293694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072122 0.000000 3 H 1.067326 1.822698 0.000000 4 C 1.396439 2.156555 2.159850 0.000000 5 H 2.115399 2.441868 3.078286 1.075812 0.000000 6 C 2.443887 3.404948 2.743677 1.364593 2.101300 7 H 3.412988 4.284563 3.809759 2.132128 2.437976 8 H 2.712528 3.776346 2.580999 2.118526 3.054796 9 C 3.298504 4.216692 3.101397 2.982244 3.801305 10 H 4.262724 5.230079 4.003647 3.804089 4.593596 11 H 2.998205 3.833387 3.160865 2.374971 2.984044 12 C 2.961699 3.785554 2.411038 3.250335 4.196640 13 H 3.808254 4.620017 3.044033 4.191136 5.188998 14 C 2.192828 2.722820 1.694521 2.993869 3.838106 15 H 2.742750 3.031296 2.037842 3.824577 4.655251 16 H 1.710827 2.023161 1.793655 2.464128 3.092530 6 7 8 9 10 6 C 0.000000 7 H 1.072827 0.000000 8 H 1.065675 1.829091 0.000000 9 C 2.344483 2.891597 1.892796 0.000000 10 H 2.855937 3.130700 2.256048 1.072728 0.000000 11 H 1.902101 2.309225 1.993026 1.065347 1.828919 12 C 3.011863 3.853406 2.407169 1.363788 2.132915 13 H 3.818951 4.630828 3.002660 2.102169 2.442132 14 C 3.355048 4.327514 3.060432 2.440494 3.411552 15 H 4.274963 5.294041 3.899845 3.402607 4.285223 16 H 3.171664 4.079614 3.229760 2.740778 3.807353 11 12 13 14 15 11 H 0.000000 12 C 2.115652 0.000000 13 H 3.053697 1.075728 0.000000 14 C 2.703750 1.396764 2.116799 0.000000 15 H 3.768120 2.157047 2.444100 1.072279 0.000000 16 H 2.571805 2.161364 3.080082 1.067206 1.821355 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 1.020429 1.261715 -0.169486 2 1 0 1.389053 2.181798 0.239183 3 1 0 0.202466 1.330734 -0.851657 4 6 0 1.618664 0.039593 0.144482 5 1 0 2.468399 0.065437 0.803764 6 6 0 1.189038 -1.172121 -0.312993 7 1 0 1.677541 -2.084531 -0.030449 8 1 0 0.337002 -1.244920 -0.948916 9 6 0 -1.067091 -1.244754 0.320414 10 1 0 -1.450070 -2.205950 0.037263 11 1 0 -0.219059 -1.221477 0.964824 12 6 0 -1.615960 -0.087606 -0.148275 13 1 0 -2.456258 -0.151195 -0.816890 14 6 0 -1.145463 1.189556 0.165476 15 1 0 -1.600197 2.066952 -0.250668 16 1 0 -0.346584 1.344851 0.855840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8306349 3.3241233 2.1046017 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6558400543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.481978189 A.U. after 15 cycles Convg = 0.5335D-08 -V/T = 2.0003 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 -0.015259614 -0.003040984 0.028387266 2 1 0.001279267 0.000120489 -0.004039000 3 1 -0.007099638 -0.010505087 0.052260336 4 6 0.004314404 -0.004293683 0.010237909 5 1 0.000794407 0.000639811 -0.003244949 6 6 0.000171534 -0.006211800 0.019307047 7 1 0.000551612 0.000534407 -0.002698407 8 1 -0.010092432 -0.004278606 0.033225629 9 6 0.007120759 0.005920688 -0.018248197 10 1 -0.000087320 -0.000269566 0.001276652 11 1 0.003150456 0.004125387 -0.034597199 12 6 0.007554782 0.003599589 -0.008946189 13 1 -0.000513704 -0.000572623 0.003315972 14 6 -0.004400024 0.004430517 -0.031515034 15 1 -0.000690086 -0.000366433 0.005488860 16 1 0.013205598 0.010167894 -0.050210699 ------------------------------------------------------------------- Cartesian Forces: Max 0.052260336 RMS 0.015426197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040028065 RMS 0.007420009 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 --- -0.04444 0.00728 0.01149 0.01245 0.01292 Eigenvalues --- 0.01436 0.01559 0.01760 0.02307 0.02488 Eigenvalues --- 0.02628 0.02854 0.02889 0.03065 0.03618 Eigenvalues --- 0.03959 0.04655 0.05297 0.06756 0.07186 Eigenvalues --- 0.08037 0.08592 0.08726 0.10204 0.14899 Eigenvalues --- 0.15021 0.15208 0.17570 0.27308 0.29799 Eigenvalues --- 0.31381 0.35707 0.38011 0.38715 0.39078 Eigenvalues --- 0.40276 0.40347 0.40382 0.40409 0.45024 Eigenvalues --- 0.46950 0.54313 Eigenvectors required to have negative eigenvalues: A19 A16 A17 A24 R5 1 -0.24373 -0.24308 0.24304 0.24113 -0.22590 R4 A30 A34 A7 A5 1 -0.21661 0.17120 -0.16796 -0.16617 0.16573 RFO step: Lambda0=1.635841255D-03 Lambda=-5.36066877D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.02489278 RMS(Int)= 0.00051117 Iteration 2 RMS(Cart)= 0.00065027 RMS(Int)= 0.00018148 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02602 0.00021 0.00000 -0.00009 -0.00009 2.02593 R2 2.01695 0.00002 0.00000 -0.00962 -0.00946 2.00749 R3 2.63889 -0.00656 0.00000 0.00725 0.00738 2.64627 R4 3.23299 0.03918 0.00000 0.12510 0.12512 3.35811 R5 3.20218 0.04003 0.00000 0.12756 0.12764 3.32982 R6 2.03299 -0.00016 0.00000 0.00023 0.00023 2.03322 R7 2.57871 -0.00029 0.00000 -0.01137 -0.01151 2.56719 R8 2.02735 -0.00020 0.00000 0.00001 0.00001 2.02736 R9 2.01383 -0.00266 0.00000 -0.00332 -0.00346 2.01037 R10 3.59445 0.02833 0.00000 0.12904 0.12900 3.72345 R11 3.57687 0.02848 0.00000 0.13027 0.13023 3.70710 R12 2.02716 -0.00021 0.00000 -0.00002 -0.00002 2.02714 R13 2.01321 -0.00333 0.00000 -0.00332 -0.00347 2.00975 R14 2.57719 -0.00096 0.00000 -0.01132 -0.01146 2.56572 R15 2.03283 -0.00020 0.00000 0.00020 0.00020 2.03303 R16 2.63950 -0.00574 0.00000 0.00717 0.00730 2.64681 R17 2.02631 0.00019 0.00000 -0.00004 -0.00004 2.02628 R18 2.01673 0.00034 0.00000 -0.00938 -0.00925 2.00748 A1 2.03939 -0.00078 0.00000 -0.00299 -0.00309 2.03630 A2 2.11538 0.00034 0.00000 -0.00502 -0.00547 2.10991 A3 1.57538 -0.00312 0.00000 -0.02675 -0.02681 1.54856 A4 2.12775 0.00040 0.00000 0.00694 0.00705 2.13480 A5 1.33620 0.00834 0.00000 0.07266 0.07249 1.40869 A6 1.82357 -0.00408 0.00000 -0.01651 -0.01674 1.80683 A7 1.79321 -0.00835 0.00000 -0.07322 -0.07298 1.72023 A8 2.04332 -0.00032 0.00000 -0.00402 -0.00393 2.03939 A9 2.17350 -0.00005 0.00000 0.00161 0.00141 2.17491 A10 2.06628 0.00034 0.00000 0.00233 0.00241 2.06869 A11 2.12180 0.00010 0.00000 0.00217 0.00240 2.12420 A12 2.10881 0.00063 0.00000 -0.00307 -0.00339 2.10542 A13 1.60170 0.00092 0.00000 -0.00257 -0.00283 1.59887 A14 2.05231 -0.00070 0.00000 0.00085 0.00094 2.05324 A15 1.70933 -0.00348 0.00000 -0.00703 -0.00697 1.70235 A16 1.37681 0.00372 0.00000 0.00737 0.00749 1.38430 A17 1.76493 -0.00396 0.00000 -0.00779 -0.00794 1.75699 A18 1.65866 -0.00197 0.00000 -0.00247 -0.00241 1.65624 A19 1.38488 0.00381 0.00000 0.00688 0.00699 1.39187 A20 1.63900 -0.00070 0.00000 -0.00758 -0.00784 1.63117 A21 2.05266 -0.00030 0.00000 0.00139 0.00147 2.05413 A22 2.12453 0.00035 0.00000 0.00262 0.00285 2.12738 A23 2.10564 -0.00001 0.00000 -0.00411 -0.00442 2.10121 A24 1.75533 -0.00361 0.00000 -0.00704 -0.00719 1.74814 A25 2.06898 0.00043 0.00000 0.00281 0.00289 2.07187 A26 2.16888 -0.00021 0.00000 0.00077 0.00057 2.16946 A27 2.04518 -0.00025 0.00000 -0.00371 -0.00362 2.04157 A28 1.78165 -0.00188 0.00000 -0.00787 -0.00803 1.77363 A29 1.60702 -0.00458 0.00000 -0.03453 -0.03461 1.57242 A30 1.34971 0.00799 0.00000 0.07217 0.07192 1.42163 A31 2.11550 -0.00009 0.00000 -0.00486 -0.00527 2.11022 A32 2.13001 0.00115 0.00000 0.00717 0.00694 2.13695 A33 2.03693 -0.00111 0.00000 -0.00347 -0.00327 2.03366 A34 1.77560 -0.00787 0.00000 -0.07095 -0.07080 1.70479 D1 -1.58985 0.00012 0.00000 -0.00310 -0.00299 -1.59283 D2 1.59049 0.00127 0.00000 0.02830 0.02857 1.61906 D3 -0.13501 0.00122 0.00000 0.00582 0.00540 -0.12960 D4 -0.01084 -0.00129 0.00000 -0.00146 -0.00142 -0.01226 D5 3.11604 -0.00320 0.00000 -0.00837 -0.00832 3.10771 D6 3.09034 -0.00250 0.00000 -0.03415 -0.03422 3.05612 D7 -0.06597 -0.00441 0.00000 -0.04106 -0.04112 -0.10709 D8 -1.74433 0.00509 0.00000 0.04392 0.04376 -1.70057 D9 1.38255 0.00318 0.00000 0.03701 0.03686 1.41941 D10 2.26701 -0.00019 0.00000 -0.00389 -0.00424 2.26277 D11 0.21454 0.00079 0.00000 0.00076 0.00102 0.21557 D12 -1.87939 -0.00149 0.00000 -0.02020 -0.02011 -1.89950 D13 -1.88682 -0.00166 0.00000 -0.01645 -0.01670 -1.90353 D14 2.25750 0.00004 0.00000 -0.00043 -0.00104 2.25647 D15 0.21679 0.00070 0.00000 0.00037 0.00067 0.21747 D16 -3.12707 0.00108 0.00000 0.00451 0.00450 -3.12257 D17 -0.01096 0.00240 0.00000 0.00223 0.00216 -0.00880 D18 -1.37412 -0.00244 0.00000 -0.00511 -0.00519 -1.37932 D19 -0.00038 -0.00086 0.00000 -0.00254 -0.00256 -0.00293 D20 3.11574 0.00046 0.00000 -0.00481 -0.00489 3.11084 D21 1.75257 -0.00438 0.00000 -0.01215 -0.01225 1.74032 D22 -1.46354 -0.00287 0.00000 0.00355 0.00355 -1.45998 D23 1.65356 -0.00160 0.00000 0.00139 0.00133 1.65489 D24 0.02661 0.00036 0.00000 0.00577 0.00559 0.03220 D25 2.06625 -0.00094 0.00000 -0.01525 -0.01561 2.05063 D26 -2.08380 -0.00111 0.00000 -0.01439 -0.01452 -2.09832 D27 -0.04720 -0.00109 0.00000 -0.01204 -0.01212 -0.05932 D28 -2.09265 -0.00111 0.00000 -0.01393 -0.01406 -2.10671 D29 -0.04744 -0.00109 0.00000 -0.01208 -0.01215 -0.05960 D30 2.05505 -0.00110 0.00000 -0.01513 -0.01551 2.03955 D31 0.02653 0.00037 0.00000 0.00576 0.00559 0.03211 D32 1.59971 0.00015 0.00000 0.00627 0.00622 1.60593 D33 -1.51344 -0.00109 0.00000 0.00974 0.00975 -1.50369 D34 1.71976 -0.00345 0.00000 -0.00881 -0.00891 1.71085 D35 -1.40320 -0.00145 0.00000 -0.00039 -0.00048 -1.40368 D36 0.00281 -0.00072 0.00000 -0.00149 -0.00151 0.00130 D37 -3.12016 0.00129 0.00000 0.00693 0.00693 -3.11323 D38 3.11477 0.00056 0.00000 -0.00513 -0.00522 3.10955 D39 -0.00819 0.00257 0.00000 0.00328 0.00321 -0.00498 D40 1.37021 0.00395 0.00000 0.03975 0.03964 1.40985 D41 3.11486 -0.00286 0.00000 -0.00885 -0.00884 3.10602 D42 -0.06962 -0.00455 0.00000 -0.04214 -0.04224 -0.11186 D43 -1.75299 0.00592 0.00000 0.04799 0.04788 -1.70511 D44 -0.00834 -0.00089 0.00000 -0.00060 -0.00060 -0.00894 D45 3.09037 -0.00258 0.00000 -0.03389 -0.03400 3.05637 D46 -0.13408 0.00117 0.00000 0.00539 0.00503 -0.12905 D47 1.54935 0.00358 0.00000 0.03853 0.03876 1.58812 D48 -1.63329 0.00199 0.00000 0.00661 0.00667 -1.62662 Item Value Threshold Converged? Maximum Force 0.040028 0.000450 NO RMS Force 0.007420 0.000300 NO Maximum Displacement 0.111959 0.001800 NO RMS Displacement 0.025065 0.001200 NO Predicted change in Energy=-2.005019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261831 -1.681152 0.359968 2 1 0 1.152374 -1.127942 0.584096 3 1 0 0.373784 -2.727988 0.218124 4 6 0 -0.989720 -1.053187 0.344120 5 1 0 -1.009456 -0.003033 0.577396 6 6 0 -2.159185 -1.670977 0.033946 7 1 0 -3.091102 -1.139663 0.019741 8 1 0 -2.174583 -2.701638 -0.229231 9 6 0 -1.726340 -2.596255 -2.136136 10 1 0 -2.630022 -3.068883 -2.468859 11 1 0 -1.769813 -1.561480 -1.894456 12 6 0 -0.567991 -3.288505 -1.986381 13 1 0 -0.562101 -4.340725 -2.210480 14 6 0 0.631000 -2.730500 -1.525065 15 1 0 1.506714 -3.335806 -1.396732 16 1 0 0.744585 -1.688851 -1.350222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072074 0.000000 3 H 1.062318 1.816669 0.000000 4 C 1.400346 2.156790 2.163325 0.000000 5 H 2.116490 2.437001 3.076981 1.075933 0.000000 6 C 2.442889 3.400584 2.750840 1.358500 2.097439 7 H 3.413373 4.280855 3.816748 2.128029 2.436423 8 H 2.706411 3.769173 2.587469 2.109508 3.048055 9 C 3.319755 4.224051 3.157596 3.012531 3.821254 10 H 4.276782 5.233957 4.044618 3.829683 4.615770 11 H 3.037158 3.856210 3.227808 2.424486 3.019429 12 C 2.962692 3.772936 2.461902 3.256645 4.190725 13 H 3.789379 4.590322 3.061848 4.185301 5.175708 14 C 2.188782 2.699738 1.762065 2.988974 3.814514 15 H 2.715439 2.987290 2.064154 3.804352 4.619055 16 H 1.777037 2.054872 1.917553 2.506527 3.103925 6 7 8 9 10 6 C 0.000000 7 H 1.072830 0.000000 8 H 1.063842 1.828048 0.000000 9 C 2.398489 2.938034 1.961713 0.000000 10 H 2.905143 3.182391 2.314784 1.072717 0.000000 11 H 1.970363 2.363870 2.058343 1.063513 1.828158 12 C 3.038094 3.874033 2.452168 1.357722 2.129082 13 H 3.836102 4.649357 3.035136 2.098608 2.441442 14 C 3.367229 4.332577 3.090521 2.438951 3.411673 15 H 4.272857 5.288605 3.913717 3.397983 4.281739 16 H 3.216849 4.109853 3.286929 2.747092 3.813634 11 12 13 14 15 11 H 0.000000 12 C 2.106049 0.000000 13 H 3.046743 1.075835 0.000000 14 C 2.695730 1.400629 2.118044 0.000000 15 H 3.759201 2.157388 2.439681 1.072259 0.000000 16 H 2.575774 2.164820 3.078946 1.062311 1.815342 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 1.028179 1.253890 -0.177514 2 1 0 1.384649 2.170748 0.248682 3 1 0 0.256274 1.333667 -0.902991 4 6 0 1.620851 0.029052 0.153362 5 1 0 2.448996 0.059588 0.839565 6 6 0 1.207318 -1.178758 -0.311081 7 1 0 1.685931 -2.091466 -0.012991 8 1 0 0.374295 -1.250268 -0.968895 9 6 0 -1.106448 -1.239861 0.317809 10 1 0 -1.494654 -2.193982 0.018355 11 1 0 -0.277131 -1.230548 0.983546 12 6 0 -1.619287 -0.075788 -0.156888 13 1 0 -2.439218 -0.117764 -0.852138 14 6 0 -1.131376 1.194721 0.174040 15 1 0 -1.557812 2.078327 -0.258548 16 1 0 -0.376743 1.342162 0.907044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8120462 3.2812378 2.0921403 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9350343013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.502442345 A.U. after 14 cycles Convg = 0.8687D-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 -0.010104564 -0.006422713 0.017113491 2 1 0.000892608 0.000033423 -0.002848452 3 1 -0.006425547 -0.010967072 0.046265229 4 6 0.002352569 -0.002659648 0.009100870 5 1 0.000565821 0.000556842 -0.002856216 6 6 0.000716928 -0.004470529 0.015583583 7 1 0.000502343 0.000509006 -0.001995607 8 1 -0.009083157 -0.004600676 0.027747281 9 6 0.006220939 0.004149157 -0.014491139 10 1 0.000048813 -0.000299773 0.000837429 11 1 0.001952035 0.004652530 -0.029106290 12 6 0.005453502 0.002205956 -0.008277718 13 1 -0.000582080 -0.000498589 0.002856320 14 6 -0.003594127 0.007440594 -0.019431830 15 1 -0.000574235 -0.000216210 0.004023442 16 1 0.011658152 0.010587700 -0.044520392 ------------------------------------------------------------------- Cartesian Forces: Max 0.046265229 RMS 0.012858642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032335792 RMS 0.006207049 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 --- -0.04529 0.00721 0.01020 0.01150 0.01243 Eigenvalues --- 0.01292 0.01558 0.01755 0.02282 0.02446 Eigenvalues --- 0.02626 0.02851 0.02866 0.02986 0.03456 Eigenvalues --- 0.03943 0.04427 0.05284 0.06728 0.07160 Eigenvalues --- 0.08024 0.08546 0.08721 0.10177 0.14891 Eigenvalues --- 0.15000 0.15197 0.17533 0.27102 0.29755 Eigenvalues --- 0.31320 0.35695 0.37979 0.38713 0.39077 Eigenvalues --- 0.40276 0.40346 0.40381 0.40408 0.45016 Eigenvalues --- 0.46945 0.54300 Eigenvectors required to have negative eigenvalues: A19 A16 A17 A24 R5 1 0.23705 0.23644 -0.23592 -0.23434 0.20824 R4 A30 A34 A7 A5 1 0.19994 -0.18142 0.17833 0.17677 -0.17611 RFO step: Lambda0=9.405382677D-05 Lambda=-4.77728747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.02417168 RMS(Int)= 0.00050977 Iteration 2 RMS(Cart)= 0.00065613 RMS(Int)= 0.00013472 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02593 0.00016 0.00000 0.00015 0.00015 2.02607 R2 2.00749 -0.00035 0.00000 -0.01109 -0.01096 1.99653 R3 2.64627 -0.00352 0.00000 -0.00056 -0.00048 2.64579 R4 3.35811 0.03164 0.00000 0.13473 0.13471 3.49282 R5 3.32982 0.03234 0.00000 0.13856 0.13857 3.46839 R6 2.03322 -0.00009 0.00000 0.00021 0.00021 2.03343 R7 2.56719 -0.00037 0.00000 0.00009 0.00000 2.56719 R8 2.02736 -0.00016 0.00000 -0.00038 -0.00038 2.02698 R9 2.01037 -0.00150 0.00000 -0.00322 -0.00331 2.00706 R10 3.72345 0.02325 0.00000 0.10883 0.10884 3.83229 R11 3.70710 0.02338 0.00000 0.11005 0.11005 3.81715 R12 2.02714 -0.00017 0.00000 -0.00040 -0.00040 2.02674 R13 2.00975 -0.00193 0.00000 -0.00320 -0.00330 2.00645 R14 2.56572 -0.00079 0.00000 0.00038 0.00029 2.56601 R15 2.03303 -0.00011 0.00000 0.00024 0.00024 2.03328 R16 2.64681 -0.00300 0.00000 -0.00067 -0.00059 2.64622 R17 2.02628 0.00013 0.00000 0.00013 0.00013 2.02640 R18 2.00748 -0.00012 0.00000 -0.01061 -0.01054 1.99694 A1 2.03630 -0.00055 0.00000 -0.00063 -0.00084 2.03545 A2 2.10991 -0.00007 0.00000 -0.00529 -0.00569 2.10422 A3 1.54856 -0.00304 0.00000 -0.01908 -0.01911 1.52945 A4 2.13480 0.00047 0.00000 0.00363 0.00364 2.13845 A5 1.40869 0.00893 0.00000 0.07324 0.07319 1.48188 A6 1.80683 -0.00364 0.00000 -0.02056 -0.02080 1.78603 A7 1.72023 -0.00894 0.00000 -0.07376 -0.07360 1.64663 A8 2.03939 -0.00020 0.00000 0.00041 0.00050 2.03989 A9 2.17491 0.00005 0.00000 0.00019 -0.00001 2.17490 A10 2.06869 0.00012 0.00000 -0.00074 -0.00066 2.06803 A11 2.12420 0.00025 0.00000 0.00127 0.00137 2.12557 A12 2.10542 0.00021 0.00000 -0.00022 -0.00057 2.10485 A13 1.59887 0.00028 0.00000 -0.00555 -0.00561 1.59326 A14 2.05324 -0.00043 0.00000 -0.00070 -0.00055 2.05269 A15 1.70235 -0.00293 0.00000 -0.01659 -0.01663 1.68573 A16 1.38430 0.00375 0.00000 0.03550 0.03558 1.41988 A17 1.75699 -0.00392 0.00000 -0.03599 -0.03606 1.72093 A18 1.65624 -0.00169 0.00000 -0.00964 -0.00966 1.64658 A19 1.39187 0.00379 0.00000 0.03509 0.03516 1.42703 A20 1.63117 -0.00102 0.00000 -0.01154 -0.01163 1.61954 A21 2.05413 -0.00014 0.00000 0.00023 0.00027 2.05440 A22 2.12738 0.00040 0.00000 0.00103 0.00113 2.12851 A23 2.10121 -0.00023 0.00000 -0.00084 -0.00107 2.10014 A24 1.74814 -0.00367 0.00000 -0.03511 -0.03521 1.71293 A25 2.07187 0.00017 0.00000 -0.00108 -0.00100 2.07087 A26 2.16946 -0.00002 0.00000 0.00104 0.00085 2.17031 A27 2.04157 -0.00018 0.00000 -0.00014 -0.00006 2.04151 A28 1.77363 -0.00196 0.00000 -0.01400 -0.01418 1.75945 A29 1.57242 -0.00419 0.00000 -0.02421 -0.02425 1.54817 A30 1.42163 0.00864 0.00000 0.07198 0.07184 1.49347 A31 2.11022 -0.00035 0.00000 -0.00548 -0.00586 2.10436 A32 2.13695 0.00091 0.00000 0.00393 0.00371 2.14066 A33 2.03366 -0.00074 0.00000 -0.00084 -0.00086 2.03280 A34 1.70479 -0.00854 0.00000 -0.07110 -0.07105 1.63374 D1 -1.59283 -0.00039 0.00000 -0.01197 -0.01189 -1.60472 D2 1.61906 0.00208 0.00000 0.02508 0.02533 1.64439 D3 -0.12960 0.00094 0.00000 0.00471 0.00444 -0.12516 D4 -0.01226 -0.00074 0.00000 0.00414 0.00417 -0.00809 D5 3.10771 -0.00222 0.00000 -0.00369 -0.00366 3.10406 D6 3.05612 -0.00334 0.00000 -0.03424 -0.03427 3.02185 D7 -0.10709 -0.00482 0.00000 -0.04207 -0.04210 -0.14918 D8 -1.70057 0.00524 0.00000 0.04178 0.04163 -1.65894 D9 1.41941 0.00376 0.00000 0.03395 0.03380 1.45321 D10 2.26277 -0.00034 0.00000 -0.00223 -0.00240 2.26036 D11 0.21557 0.00061 0.00000 0.00269 0.00279 0.21835 D12 -1.89950 -0.00167 0.00000 -0.01533 -0.01514 -1.91463 D13 -1.90353 -0.00178 0.00000 -0.01315 -0.01319 -1.91672 D14 2.25647 -0.00015 0.00000 0.00017 -0.00018 2.25629 D15 0.21747 0.00054 0.00000 0.00230 0.00244 0.21990 D16 -3.12257 0.00079 0.00000 0.00267 0.00263 -3.11994 D17 -0.00880 0.00205 0.00000 0.01780 0.01774 0.00894 D18 -1.37932 -0.00247 0.00000 -0.02029 -0.02040 -1.39972 D19 -0.00293 -0.00071 0.00000 -0.00527 -0.00529 -0.00822 D20 3.11084 0.00054 0.00000 0.00986 0.00982 3.12066 D21 1.74032 -0.00397 0.00000 -0.02823 -0.02833 1.71200 D22 -1.45998 -0.00220 0.00000 -0.01145 -0.01147 -1.47146 D23 1.65489 -0.00098 0.00000 0.00310 0.00305 1.65794 D24 0.03220 0.00037 0.00000 0.00364 0.00356 0.03576 D25 2.05063 -0.00125 0.00000 -0.01054 -0.01078 2.03985 D26 -2.09832 -0.00129 0.00000 -0.01215 -0.01210 -2.11043 D27 -0.05932 -0.00111 0.00000 -0.00860 -0.00867 -0.06799 D28 -2.10671 -0.00125 0.00000 -0.01048 -0.01055 -2.11726 D29 -0.05960 -0.00111 0.00000 -0.00860 -0.00867 -0.06827 D30 2.03955 -0.00130 0.00000 -0.00869 -0.00905 2.03049 D31 0.03211 0.00037 0.00000 0.00366 0.00358 0.03569 D32 1.60593 0.00046 0.00000 0.01100 0.01094 1.61687 D33 -1.50369 -0.00071 0.00000 -0.00375 -0.00376 -1.50745 D34 1.71085 -0.00321 0.00000 -0.02391 -0.02400 1.68685 D35 -1.40368 -0.00164 0.00000 -0.01581 -0.01591 -1.41960 D36 0.00130 -0.00062 0.00000 -0.00527 -0.00530 -0.00401 D37 -3.11323 0.00095 0.00000 0.00282 0.00278 -3.11045 D38 3.10955 0.00059 0.00000 0.01009 0.01002 3.11957 D39 -0.00498 0.00217 0.00000 0.01818 0.01810 0.01312 D40 1.40985 0.00435 0.00000 0.03615 0.03601 1.44586 D41 3.10602 -0.00201 0.00000 -0.00324 -0.00323 3.10279 D42 -0.11186 -0.00493 0.00000 -0.04198 -0.04201 -0.15387 D43 -1.70511 0.00590 0.00000 0.04413 0.04398 -1.66113 D44 -0.00894 -0.00046 0.00000 0.00474 0.00474 -0.00420 D45 3.05637 -0.00338 0.00000 -0.03400 -0.03404 3.02233 D46 -0.12905 0.00090 0.00000 0.00437 0.00415 -0.12490 D47 1.58812 0.00388 0.00000 0.03219 0.03242 1.62053 D48 -1.62662 0.00110 0.00000 -0.00516 -0.00510 -1.63172 Item Value Threshold Converged? Maximum Force 0.032336 0.000450 NO RMS Force 0.006207 0.000300 NO Maximum Displacement 0.119934 0.001800 NO RMS Displacement 0.024369 0.001200 NO Predicted change in Energy=-1.803128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259280 -1.701906 0.370671 2 1 0 1.151774 -1.147461 0.584107 3 1 0 0.362678 -2.749570 0.281590 4 6 0 -0.986661 -1.063696 0.346537 5 1 0 -0.996974 -0.008656 0.557848 6 6 0 -2.161487 -1.675759 0.045392 7 1 0 -3.089050 -1.137626 0.021439 8 1 0 -2.187286 -2.711733 -0.187269 9 6 0 -1.727100 -2.592043 -2.150453 10 1 0 -2.629427 -3.072527 -2.474812 11 1 0 -1.769537 -1.552111 -1.940484 12 6 0 -0.566226 -3.277509 -1.988202 13 1 0 -0.558815 -4.334518 -2.189133 14 6 0 0.630115 -2.709049 -1.533762 15 1 0 1.503518 -3.315303 -1.394095 16 1 0 0.755173 -1.667117 -1.409546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072152 0.000000 3 H 1.056517 1.811338 0.000000 4 C 1.400094 2.153221 2.160349 0.000000 5 H 2.116673 2.432012 3.072065 1.076043 0.000000 6 C 2.442663 3.398089 2.753228 1.358501 2.097126 7 H 3.413456 4.277999 3.818437 2.128659 2.437025 8 H 2.704946 3.767133 2.592985 2.107717 3.046091 9 C 3.330783 4.225228 3.210423 3.019777 3.813380 10 H 4.280187 5.230712 4.081022 3.833287 4.609689 11 H 3.078957 3.882185 3.304219 2.466152 3.036572 12 C 2.954364 3.755716 2.508692 3.244802 4.165731 13 H 3.761985 4.557885 3.076635 4.160643 5.143051 14 C 2.186028 2.682546 1.835393 2.976016 3.783434 15 H 2.695474 2.955765 2.104635 3.781604 4.582189 16 H 1.848322 2.098092 2.045898 2.545963 3.113061 6 7 8 9 10 6 C 0.000000 7 H 1.072630 0.000000 8 H 1.062091 1.826075 0.000000 9 C 2.418678 2.947431 2.019948 0.000000 10 H 2.919136 3.191608 2.357650 1.072505 0.000000 11 H 2.027958 2.400427 2.143128 1.061766 1.826632 12 C 3.040717 3.870710 2.488232 1.357873 2.129696 13 H 3.825004 4.637762 3.048411 2.098239 2.441652 14 C 3.369637 4.326685 3.122626 2.439356 3.412082 15 H 4.265265 5.276144 3.929728 3.395891 4.278799 16 H 3.259420 4.135955 3.353095 2.750656 3.816475 11 12 13 14 15 11 H 0.000000 12 C 2.104100 0.000000 13 H 3.044580 1.075963 0.000000 14 C 2.694857 1.400319 2.117833 0.000000 15 H 3.757696 2.153655 2.433948 1.072327 0.000000 16 H 2.582495 2.162012 3.073979 1.056736 1.810187 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 1.033655 1.248237 -0.187134 2 1 0 1.382522 2.162065 0.251866 3 1 0 0.312823 1.336588 -0.954483 4 6 0 1.614022 0.023166 0.163065 5 1 0 2.418451 0.052428 0.877142 6 6 0 1.210351 -1.184969 -0.309146 7 1 0 1.675883 -2.098734 0.005256 8 1 0 0.407029 -1.254278 -1.000454 9 6 0 -1.125839 -1.237450 0.314925 10 1 0 -1.514533 -2.185736 -0.001204 11 1 0 -0.326102 -1.239721 1.013325 12 6 0 -1.612854 -0.064704 -0.166015 13 1 0 -2.409907 -0.094504 -0.888174 14 6 0 -1.120037 1.198391 0.184148 15 1 0 -1.527545 2.085201 -0.260138 16 1 0 -0.414407 1.340667 0.957798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7846226 3.2761642 2.0946937 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5802765514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.520745911 A.U. after 12 cycles Convg = 0.9162D-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 -0.005979402 -0.008060186 0.007725783 2 1 0.000678440 -0.000188301 -0.001788659 3 1 -0.005719147 -0.012187632 0.041690328 4 6 -0.001876853 -0.002298826 0.008077662 5 1 0.000485095 0.000516696 -0.002854147 6 6 0.003315878 -0.002847460 0.012984629 7 1 0.000435430 0.000597041 -0.001600427 8 1 -0.008222434 -0.005191234 0.024022747 9 6 0.007710039 0.002365205 -0.011020084 10 1 0.000055516 -0.000406127 0.000626484 11 1 0.001315072 0.005359508 -0.025288046 12 6 0.001227324 0.002115003 -0.008713943 13 1 -0.000666916 -0.000468426 0.002799346 14 6 -0.003181006 0.008914423 -0.009400293 15 1 -0.000318638 0.000040905 0.002818130 16 1 0.010741601 0.011739410 -0.040079511 ------------------------------------------------------------------- Cartesian Forces: Max 0.041690328 RMS 0.011200401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026255685 RMS 0.005390289 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 --- -0.04979 0.00649 0.00740 0.01145 0.01243 Eigenvalues --- 0.01291 0.01557 0.01759 0.02281 0.02433 Eigenvalues --- 0.02624 0.02787 0.02850 0.02897 0.03462 Eigenvalues --- 0.03920 0.04404 0.05265 0.06798 0.07142 Eigenvalues --- 0.08005 0.08484 0.08713 0.10137 0.14872 Eigenvalues --- 0.14972 0.15187 0.17492 0.26788 0.29535 Eigenvalues --- 0.31261 0.35675 0.37949 0.38712 0.39077 Eigenvalues --- 0.40276 0.40346 0.40380 0.40408 0.45007 Eigenvalues --- 0.46937 0.54259 Eigenvectors required to have negative eigenvalues: A30 A34 A7 A5 A19 1 -0.21771 0.21473 0.21436 -0.21321 0.20452 A16 A17 A24 R10 R11 1 0.20377 -0.20284 -0.20183 -0.16305 -0.16301 RFO step: Lambda0=1.846546824D-03 Lambda=-4.26979259D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02689729 RMS(Int)= 0.00053826 Iteration 2 RMS(Cart)= 0.00065123 RMS(Int)= 0.00014362 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02607 0.00011 0.00000 0.00063 0.00063 2.02670 R2 1.99653 0.00047 0.00000 -0.00890 -0.00886 1.98767 R3 2.64579 -0.00093 0.00000 -0.01590 -0.01592 2.62988 R4 3.49282 0.02567 0.00000 0.14131 0.14123 3.63405 R5 3.46839 0.02626 0.00000 0.14609 0.14598 3.61436 R6 2.03343 -0.00006 0.00000 0.00018 0.00018 2.03361 R7 2.56719 -0.00283 0.00000 0.01431 0.01430 2.58149 R8 2.02698 -0.00004 0.00000 -0.00060 -0.00060 2.02638 R9 2.00706 -0.00063 0.00000 -0.00486 -0.00485 2.00221 R10 3.83229 0.01943 0.00000 0.07601 0.07610 3.90839 R11 3.81715 0.01957 0.00000 0.07713 0.07724 3.89439 R12 2.02674 -0.00005 0.00000 -0.00063 -0.00063 2.02611 R13 2.00645 -0.00089 0.00000 -0.00485 -0.00487 2.00158 R14 2.56601 -0.00316 0.00000 0.01470 0.01470 2.58071 R15 2.03328 -0.00007 0.00000 0.00028 0.00028 2.03355 R16 2.64622 -0.00058 0.00000 -0.01596 -0.01597 2.63025 R17 2.02640 0.00008 0.00000 0.00056 0.00056 2.02696 R18 1.99694 0.00060 0.00000 -0.00838 -0.00838 1.98856 A1 2.03545 -0.00043 0.00000 0.00247 0.00232 2.03777 A2 2.10422 -0.00008 0.00000 -0.00192 -0.00201 2.10221 A3 1.52945 -0.00309 0.00000 -0.00538 -0.00537 1.52408 A4 2.13845 0.00017 0.00000 -0.00281 -0.00282 2.13562 A5 1.48188 0.00974 0.00000 0.05109 0.05121 1.53309 A6 1.78603 -0.00350 0.00000 -0.02354 -0.02372 1.76231 A7 1.64663 -0.00975 0.00000 -0.05156 -0.05158 1.59505 A8 2.03989 -0.00016 0.00000 0.00662 0.00671 2.04660 A9 2.17490 0.00012 0.00000 -0.00198 -0.00220 2.17270 A10 2.06803 0.00000 0.00000 -0.00488 -0.00480 2.06323 A11 2.12557 0.00014 0.00000 -0.00212 -0.00237 2.12320 A12 2.10485 0.00014 0.00000 0.00610 0.00548 2.11033 A13 1.59326 -0.00017 0.00000 -0.00785 -0.00781 1.58545 A14 2.05269 -0.00027 0.00000 -0.00357 -0.00334 2.04935 A15 1.68573 -0.00261 0.00000 -0.03174 -0.03190 1.65383 A16 1.41988 0.00392 0.00000 0.07516 0.07507 1.49494 A17 1.72093 -0.00404 0.00000 -0.07544 -0.07533 1.64560 A18 1.64658 -0.00157 0.00000 -0.02220 -0.02231 1.62427 A19 1.42703 0.00392 0.00000 0.07490 0.07480 1.50184 A20 1.61954 -0.00120 0.00000 -0.01475 -0.01477 1.60477 A21 2.05440 -0.00009 0.00000 -0.00251 -0.00265 2.05175 A22 2.12851 0.00022 0.00000 -0.00294 -0.00320 2.12531 A23 2.10014 -0.00011 0.00000 0.00607 0.00575 2.10589 A24 1.71293 -0.00386 0.00000 -0.07449 -0.07442 1.63852 A25 2.07087 0.00003 0.00000 -0.00596 -0.00588 2.06499 A26 2.17031 0.00006 0.00000 0.00063 0.00043 2.17074 A27 2.04151 -0.00013 0.00000 0.00508 0.00517 2.04668 A28 1.75945 -0.00217 0.00000 -0.01946 -0.01963 1.73981 A29 1.54817 -0.00404 0.00000 -0.00709 -0.00707 1.54110 A30 1.49347 0.00949 0.00000 0.04905 0.04911 1.54258 A31 2.10436 -0.00027 0.00000 -0.00258 -0.00267 2.10170 A32 2.14066 0.00044 0.00000 -0.00195 -0.00203 2.13862 A33 2.03280 -0.00054 0.00000 0.00215 0.00206 2.03486 A34 1.63374 -0.00941 0.00000 -0.04886 -0.04896 1.58479 D1 -1.60472 -0.00089 0.00000 -0.01715 -0.01726 -1.62198 D2 1.64439 0.00268 0.00000 0.00686 0.00679 1.65118 D3 -0.12516 0.00067 0.00000 0.00258 0.00256 -0.12260 D4 -0.00809 -0.00014 0.00000 0.00789 0.00784 -0.00025 D5 3.10406 -0.00138 0.00000 -0.00228 -0.00235 3.10171 D6 3.02185 -0.00387 0.00000 -0.01679 -0.01682 3.00503 D7 -0.14918 -0.00512 0.00000 -0.02696 -0.02701 -0.17619 D8 -1.65894 0.00570 0.00000 0.02917 0.02906 -1.62988 D9 1.45321 0.00445 0.00000 0.01900 0.01887 1.47208 D10 2.26036 -0.00049 0.00000 0.00436 0.00440 2.26477 D11 0.21835 0.00047 0.00000 0.00590 0.00575 0.22411 D12 -1.91463 -0.00156 0.00000 -0.00078 -0.00049 -1.91512 D13 -1.91672 -0.00164 0.00000 -0.00056 -0.00035 -1.91707 D14 2.25629 -0.00033 0.00000 0.00526 0.00525 2.26154 D15 0.21990 0.00042 0.00000 0.00556 0.00542 0.22532 D16 -3.11994 0.00071 0.00000 0.00119 0.00108 -3.11886 D17 0.00894 0.00198 0.00000 0.04085 0.04082 0.04976 D18 -1.39972 -0.00247 0.00000 -0.04152 -0.04167 -1.44139 D19 -0.00822 -0.00056 0.00000 -0.00895 -0.00902 -0.01725 D20 3.12066 0.00071 0.00000 0.03071 0.03072 -3.13181 D21 1.71200 -0.00374 0.00000 -0.05166 -0.05177 1.66022 D22 -1.47146 -0.00177 0.00000 -0.03649 -0.03663 -1.50809 D23 1.65794 -0.00055 0.00000 0.00156 0.00148 1.65943 D24 0.03576 0.00036 0.00000 -0.00162 -0.00143 0.03433 D25 2.03985 -0.00115 0.00000 0.00412 0.00419 2.04404 D26 -2.11043 -0.00130 0.00000 -0.00235 -0.00189 -2.11231 D27 -0.06799 -0.00107 0.00000 0.00149 0.00120 -0.06679 D28 -2.11726 -0.00121 0.00000 0.00054 0.00066 -2.11660 D29 -0.06827 -0.00107 0.00000 0.00153 0.00124 -0.06703 D30 2.03049 -0.00113 0.00000 0.00763 0.00739 2.03789 D31 0.03569 0.00037 0.00000 -0.00157 -0.00139 0.03430 D32 1.61687 0.00064 0.00000 0.01275 0.01262 1.62949 D33 -1.50745 -0.00056 0.00000 -0.02747 -0.02768 -1.53513 D34 1.68685 -0.00310 0.00000 -0.04642 -0.04647 1.64038 D35 -1.41960 -0.00179 0.00000 -0.03777 -0.03786 -1.45746 D36 -0.00401 -0.00050 0.00000 -0.01039 -0.01047 -0.01448 D37 -3.11045 0.00081 0.00000 -0.00174 -0.00186 -3.11232 D38 3.11957 0.00075 0.00000 0.03159 0.03157 -3.13205 D39 0.01312 0.00206 0.00000 0.04023 0.04018 0.05330 D40 1.44586 0.00494 0.00000 0.02058 0.02045 1.46631 D41 3.10279 -0.00123 0.00000 -0.00032 -0.00038 3.10241 D42 -0.15387 -0.00519 0.00000 -0.02559 -0.02560 -0.17947 D43 -1.66113 0.00623 0.00000 0.02929 0.02918 -1.63195 D44 -0.00420 0.00006 0.00000 0.00840 0.00835 0.00415 D45 3.02233 -0.00390 0.00000 -0.01687 -0.01687 3.00545 D46 -0.12490 0.00064 0.00000 0.00241 0.00242 -0.12248 D47 1.62053 0.00412 0.00000 0.01047 0.01040 1.63093 D48 -1.63172 0.00033 0.00000 -0.01412 -0.01420 -1.64592 Item Value Threshold Converged? Maximum Force 0.026256 0.000450 NO RMS Force 0.005390 0.000300 NO Maximum Displacement 0.114353 0.001800 NO RMS Displacement 0.027131 0.001200 NO Predicted change in Energy=-1.487864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256959 -1.713780 0.388672 2 1 0 1.147751 -1.155119 0.599880 3 1 0 0.354083 -2.760078 0.342103 4 6 0 -0.979921 -1.077645 0.341654 5 1 0 -0.996167 -0.017323 0.524763 6 6 0 -2.157961 -1.698552 0.036967 7 1 0 -3.083652 -1.159027 -0.006212 8 1 0 -2.192665 -2.742182 -0.142540 9 6 0 -1.729674 -2.569801 -2.143268 10 1 0 -2.634943 -3.053353 -2.453451 11 1 0 -1.762566 -1.522944 -1.985507 12 6 0 -0.563823 -3.262215 -1.980917 13 1 0 -0.571246 -4.323339 -2.159722 14 6 0 0.632434 -2.696692 -1.549111 15 1 0 1.502763 -3.307833 -1.409291 16 1 0 0.768603 -1.656702 -1.464193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072483 0.000000 3 H 1.051828 1.808936 0.000000 4 C 1.391671 2.144684 2.147125 0.000000 5 H 2.113483 2.428293 3.062555 1.076139 0.000000 6 C 2.440443 3.397045 2.744141 1.366066 2.101009 7 H 3.409306 4.274591 3.808242 2.133850 2.437830 8 H 2.709327 3.772046 2.592513 2.115626 3.049877 9 C 3.330195 4.219687 3.248895 2.993909 3.764513 10 H 4.270272 5.218707 4.103098 3.801991 4.557721 11 H 3.122759 3.910174 3.380602 2.495296 3.025841 12 C 2.947251 3.745644 2.547767 3.215559 4.122460 13 H 3.740326 4.539601 3.091787 4.118061 5.092032 14 C 2.205018 2.694469 1.912639 2.965804 3.759297 15 H 2.706604 2.965971 2.164920 3.768722 4.562091 16 H 1.923056 2.157716 2.156843 2.579482 3.123767 6 7 8 9 10 6 C 0.000000 7 H 1.072313 0.000000 8 H 1.059524 1.821763 0.000000 9 C 2.386615 2.896644 2.060822 0.000000 10 H 2.874923 3.127106 2.373341 1.072170 0.000000 11 H 2.068231 2.407346 2.251234 1.059189 1.822681 12 C 3.009680 3.830457 2.510615 1.365651 2.134585 13 H 3.772614 4.578500 3.032833 2.101695 2.440899 14 C 3.361284 4.307464 3.156215 2.438991 3.408928 15 H 4.252334 5.255587 3.947252 3.395889 4.275002 16 H 3.289378 4.148886 3.419669 2.745228 3.809645 11 12 13 14 15 11 H 0.000000 12 C 2.112361 0.000000 13 H 3.048246 1.076109 0.000000 14 C 2.702619 1.391870 2.113687 0.000000 15 H 3.765664 2.144671 2.428150 1.072621 0.000000 16 H 2.587755 2.149427 3.064296 1.052299 1.807827 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 1.048390 1.244344 -0.195239 2 1 0 1.397744 2.153981 0.252794 3 1 0 0.371366 1.339755 -0.994537 4 6 0 1.598782 0.020242 0.172717 5 1 0 2.377739 0.033234 0.915100 6 6 0 1.187195 -1.189423 -0.310441 7 1 0 1.630685 -2.107932 0.020488 8 1 0 0.429582 -1.251542 -1.048516 9 6 0 -1.115548 -1.235009 0.315041 10 1 0 -1.495340 -2.180999 -0.017239 11 1 0 -0.361719 -1.243622 1.059050 12 6 0 -1.597065 -0.054669 -0.174798 13 1 0 -2.369147 -0.089826 -0.923574 14 6 0 -1.121815 1.200899 0.192609 15 1 0 -1.522881 2.087044 -0.259508 16 1 0 -0.457654 1.341600 0.996616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7556555 3.3089813 2.1137896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6638952568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.535573987 A.U. after 12 cycles Convg = 0.6193D-08 -V/T = 2.0009 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 -0.003673289 -0.006315205 0.003720384 2 1 0.000583876 -0.000476030 -0.001248985 3 1 -0.004421659 -0.013342327 0.036399788 4 6 -0.006321329 -0.002626342 0.007438911 5 1 0.000612725 0.000507649 -0.003318215 6 6 0.006160777 -0.002255907 0.009141242 7 1 0.000282577 0.000624104 -0.001381788 8 1 -0.007364033 -0.006647369 0.022866756 9 6 0.009019074 0.001648994 -0.006339952 10 1 -0.000084859 -0.000448466 0.000525737 11 1 0.001774840 0.006858216 -0.023794263 12 6 -0.003067950 0.002641923 -0.009776257 13 1 -0.000750830 -0.000471420 0.003241552 14 6 -0.002602788 0.007163944 -0.004913022 15 1 -0.000138059 0.000328818 0.002220386 16 1 0.009990926 0.012809418 -0.034782274 ------------------------------------------------------------------- Cartesian Forces: Max 0.036399788 RMS 0.010084372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021737090 RMS 0.004848036 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 --- -0.04687 0.00301 0.00725 0.01142 0.01237 Eigenvalues --- 0.01288 0.01557 0.01779 0.02287 0.02437 Eigenvalues --- 0.02607 0.02659 0.02846 0.02873 0.03556 Eigenvalues --- 0.03898 0.04477 0.05241 0.06767 0.07108 Eigenvalues --- 0.07981 0.08400 0.08691 0.10094 0.14864 Eigenvalues --- 0.14950 0.15176 0.17455 0.26473 0.29602 Eigenvalues --- 0.31156 0.35643 0.37966 0.38711 0.39076 Eigenvalues --- 0.40275 0.40346 0.40379 0.40407 0.44999 Eigenvalues --- 0.46930 0.54268 Eigenvectors required to have negative eigenvalues: A30 A7 A34 A5 R11 1 -0.25266 0.25093 0.24978 -0.24971 -0.19835 R10 D47 D43 D40 A19 1 -0.19800 -0.17271 -0.17047 -0.16225 0.16177 RFO step: Lambda0=5.509323586D-03 Lambda=-3.83646673D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.03222467 RMS(Int)= 0.00081252 Iteration 2 RMS(Cart)= 0.00090734 RMS(Int)= 0.00024010 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00024010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02670 -0.00001 0.00000 0.00067 0.00067 2.02737 R2 1.98767 0.00264 0.00000 0.00057 0.00053 1.98820 R3 2.62988 0.00073 0.00000 -0.02299 -0.02305 2.60682 R4 3.63405 0.02124 0.00000 0.12975 0.12964 3.76369 R5 3.61436 0.02174 0.00000 0.13359 0.13342 3.74778 R6 2.03361 -0.00007 0.00000 0.00016 0.00016 2.03377 R7 2.58149 -0.00551 0.00000 0.01699 0.01705 2.59854 R8 2.02638 0.00013 0.00000 -0.00030 -0.00030 2.02608 R9 2.00221 0.00007 0.00000 -0.00569 -0.00562 1.99659 R10 3.90839 0.01671 0.00000 0.05758 0.05769 3.96608 R11 3.89439 0.01687 0.00000 0.05867 0.05884 3.95322 R12 2.02611 0.00012 0.00000 -0.00032 -0.00032 2.02579 R13 2.00158 -0.00004 0.00000 -0.00560 -0.00558 1.99600 R14 2.58071 -0.00582 0.00000 0.01715 0.01720 2.59791 R15 2.03355 -0.00007 0.00000 0.00025 0.00025 2.03380 R16 2.63025 0.00101 0.00000 -0.02297 -0.02304 2.60721 R17 2.02696 -0.00001 0.00000 0.00063 0.00063 2.02759 R18 1.98856 0.00264 0.00000 0.00075 0.00071 1.98927 A1 2.03777 -0.00043 0.00000 0.00273 0.00274 2.04051 A2 2.10221 0.00033 0.00000 0.00382 0.00395 2.10616 A3 1.52408 -0.00308 0.00000 0.00007 0.00018 1.52426 A4 2.13562 -0.00031 0.00000 -0.00646 -0.00660 2.12903 A5 1.53309 0.00957 0.00000 0.02506 0.02520 1.55829 A6 1.76231 -0.00343 0.00000 -0.02450 -0.02476 1.73755 A7 1.59505 -0.00962 0.00000 -0.02581 -0.02591 1.56914 A8 2.04660 -0.00022 0.00000 0.00813 0.00826 2.05485 A9 2.17270 0.00016 0.00000 -0.00285 -0.00317 2.16953 A10 2.06323 0.00002 0.00000 -0.00570 -0.00558 2.05765 A11 2.12320 -0.00021 0.00000 -0.00545 -0.00599 2.11722 A12 2.11033 0.00043 0.00000 0.00965 0.00868 2.11901 A13 1.58545 -0.00048 0.00000 -0.00999 -0.01017 1.57527 A14 2.04935 -0.00026 0.00000 -0.00545 -0.00524 2.04411 A15 1.65383 -0.00262 0.00000 -0.03995 -0.04009 1.61374 A16 1.49494 0.00475 0.00000 0.09970 0.09946 1.59440 A17 1.64560 -0.00483 0.00000 -0.09967 -0.09946 1.54614 A18 1.62427 -0.00177 0.00000 -0.03111 -0.03118 1.59310 A19 1.50184 0.00472 0.00000 0.09951 0.09925 1.60109 A20 1.60477 -0.00126 0.00000 -0.01611 -0.01635 1.58842 A21 2.05175 -0.00020 0.00000 -0.00501 -0.00524 2.04651 A22 2.12531 -0.00016 0.00000 -0.00620 -0.00676 2.11855 A23 2.10589 0.00032 0.00000 0.01004 0.00940 2.11529 A24 1.63852 -0.00469 0.00000 -0.09877 -0.09859 1.53993 A25 2.06499 0.00007 0.00000 -0.00660 -0.00647 2.05852 A26 2.17074 0.00000 0.00000 -0.00067 -0.00099 2.16975 A27 2.04668 -0.00012 0.00000 0.00688 0.00701 2.05369 A28 1.73981 -0.00228 0.00000 -0.02097 -0.02127 1.71855 A29 1.54110 -0.00393 0.00000 -0.00089 -0.00079 1.54031 A30 1.54258 0.00936 0.00000 0.02324 0.02339 1.56597 A31 2.10170 0.00019 0.00000 0.00321 0.00334 2.10504 A32 2.13862 -0.00016 0.00000 -0.00577 -0.00592 2.13270 A33 2.03486 -0.00047 0.00000 0.00252 0.00255 2.03741 A34 1.58479 -0.00929 0.00000 -0.02375 -0.02390 1.56088 D1 -1.62198 -0.00109 0.00000 -0.01305 -0.01324 -1.63522 D2 1.65118 0.00236 0.00000 -0.01410 -0.01436 1.63683 D3 -0.12260 0.00035 0.00000 -0.00044 -0.00038 -0.12299 D4 -0.00025 0.00028 0.00000 0.00669 0.00659 0.00634 D5 3.10171 -0.00097 0.00000 -0.00632 -0.00648 3.09522 D6 3.00503 -0.00335 0.00000 0.00766 0.00762 3.01265 D7 -0.17619 -0.00460 0.00000 -0.00535 -0.00545 -0.18165 D8 -1.62988 0.00591 0.00000 0.02044 0.02042 -1.60946 D9 1.47208 0.00466 0.00000 0.00743 0.00735 1.47943 D10 2.26477 -0.00046 0.00000 0.01016 0.01023 2.27500 D11 0.22411 0.00045 0.00000 0.00922 0.00913 0.23324 D12 -1.91512 -0.00094 0.00000 0.01260 0.01297 -1.90215 D13 -1.91707 -0.00098 0.00000 0.01215 0.01249 -1.90459 D14 2.26154 -0.00032 0.00000 0.01044 0.01050 2.27204 D15 0.22532 0.00041 0.00000 0.00898 0.00890 0.23422 D16 -3.11886 0.00068 0.00000 0.00002 -0.00010 -3.11896 D17 0.04976 0.00253 0.00000 0.05627 0.05626 0.10603 D18 -1.44139 -0.00271 0.00000 -0.05367 -0.05378 -1.49517 D19 -0.01725 -0.00058 0.00000 -0.01281 -0.01291 -0.03015 D20 -3.13181 0.00127 0.00000 0.04344 0.04346 -3.08835 D21 1.66022 -0.00398 0.00000 -0.06650 -0.06658 1.59364 D22 -1.50809 -0.00199 0.00000 -0.05348 -0.05376 -1.56185 D23 1.65943 -0.00022 0.00000 0.00048 0.00036 1.65979 D24 0.03433 0.00027 0.00000 -0.00612 -0.00571 0.02861 D25 2.04404 -0.00048 0.00000 0.01832 0.01857 2.06261 D26 -2.11231 -0.00092 0.00000 0.00901 0.00974 -2.10257 D27 -0.06679 -0.00081 0.00000 0.01068 0.01008 -0.05670 D28 -2.11660 -0.00082 0.00000 0.01177 0.01208 -2.10452 D29 -0.06703 -0.00081 0.00000 0.01074 0.01014 -0.05689 D30 2.03789 -0.00042 0.00000 0.02164 0.02151 2.05940 D31 0.03430 0.00027 0.00000 -0.00607 -0.00567 0.02863 D32 1.62949 0.00074 0.00000 0.01086 0.01065 1.64015 D33 -1.53513 -0.00104 0.00000 -0.04560 -0.04600 -1.58113 D34 1.64038 -0.00342 0.00000 -0.06176 -0.06176 1.57862 D35 -1.45746 -0.00214 0.00000 -0.05081 -0.05082 -1.50828 D36 -0.01448 -0.00054 0.00000 -0.01448 -0.01459 -0.02907 D37 -3.11232 0.00074 0.00000 -0.00353 -0.00365 -3.11597 D38 -3.13205 0.00131 0.00000 0.04436 0.04438 -3.08767 D39 0.05330 0.00260 0.00000 0.05532 0.05532 0.10862 D40 1.46631 0.00511 0.00000 0.00910 0.00904 1.47535 D41 3.10241 -0.00085 0.00000 -0.00385 -0.00399 3.09842 D42 -0.17947 -0.00466 0.00000 -0.00398 -0.00403 -0.18350 D43 -1.63195 0.00637 0.00000 0.02026 0.02026 -1.61169 D44 0.00415 0.00042 0.00000 0.00731 0.00722 0.01138 D45 3.00545 -0.00339 0.00000 0.00717 0.00719 3.01264 D46 -0.12248 0.00032 0.00000 -0.00050 -0.00043 -0.12292 D47 1.63093 0.00361 0.00000 -0.01100 -0.01128 1.61965 D48 -1.64592 -0.00001 0.00000 -0.01105 -0.01122 -1.65714 Item Value Threshold Converged? Maximum Force 0.021737 0.000450 NO RMS Force 0.004848 0.000300 NO Maximum Displacement 0.092781 0.001800 NO RMS Displacement 0.032624 0.001200 NO Predicted change in Energy=-1.187287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254195 -1.716004 0.412457 2 1 0 1.141446 -1.150858 0.623120 3 1 0 0.350608 -2.763471 0.391201 4 6 0 -0.974241 -1.093524 0.332430 5 1 0 -1.006624 -0.028257 0.482159 6 6 0 -2.148799 -1.734687 0.015905 7 1 0 -3.074948 -1.198938 -0.052917 8 1 0 -2.190188 -2.784455 -0.096201 9 6 0 -1.730709 -2.534359 -2.121691 10 1 0 -2.643474 -3.015282 -2.412822 11 1 0 -1.746615 -1.482367 -2.028447 12 6 0 -0.563820 -3.245160 -1.969770 13 1 0 -0.597671 -4.309503 -2.125725 14 6 0 0.636228 -2.694075 -1.570140 15 1 0 1.502447 -3.312164 -1.432796 16 1 0 0.782138 -1.653480 -1.506934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072839 0.000000 3 H 1.052110 1.811003 0.000000 4 C 1.379471 2.136333 2.132464 0.000000 5 H 2.107846 2.427819 3.054791 1.076225 0.000000 6 C 2.435566 3.396362 2.728787 1.375087 2.105673 7 H 3.401048 4.270517 3.792024 2.138358 2.436137 8 H 2.715756 3.779662 2.587208 2.126381 3.054824 9 C 3.321363 4.206820 3.270932 2.944649 3.685767 10 H 4.250507 5.197946 4.109803 3.743782 4.470180 11 H 3.164782 3.934667 3.448807 2.514260 2.994189 12 C 2.946603 3.743944 2.577282 3.177752 4.068967 13 H 3.727503 4.534062 3.102315 4.065323 5.029648 14 C 2.243493 2.728948 1.983242 2.962287 3.743992 15 H 2.740587 3.004723 2.225929 3.764621 4.554836 16 H 1.991657 2.217851 2.240807 2.604166 3.130098 6 7 8 9 10 6 C 0.000000 7 H 1.072155 0.000000 8 H 1.056548 1.816188 0.000000 9 C 2.320257 2.805380 2.091956 0.000000 10 H 2.789864 3.009058 2.371810 1.072000 0.000000 11 H 2.098760 2.397399 2.371870 1.056236 1.817121 12 C 2.955773 3.763923 2.523407 1.374754 2.138714 13 H 3.690834 4.484312 2.996807 2.105927 2.437774 14 C 3.345495 4.279045 3.188933 2.435592 3.401430 15 H 4.233057 5.227078 3.962389 3.396006 4.270509 16 H 3.303941 4.147034 3.479080 2.732814 3.796044 11 12 13 14 15 11 H 0.000000 12 C 2.123650 0.000000 13 H 3.053234 1.076240 0.000000 14 C 2.712236 1.379679 2.107317 0.000000 15 H 3.776157 2.135952 2.425970 1.072955 0.000000 16 H 2.587634 2.135244 3.056343 1.052674 1.809855 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 1.072977 1.240979 -0.199788 2 1 0 1.425622 2.145164 0.257460 3 1 0 0.423570 1.344526 -1.021056 4 6 0 1.579283 0.015720 0.181444 5 1 0 2.330233 0.001977 0.952253 6 6 0 1.145642 -1.190736 -0.315832 7 1 0 1.559758 -2.117190 0.030154 8 1 0 0.445786 -1.241201 -1.105736 9 6 0 -1.085649 -1.229303 0.319340 10 1 0 -1.448163 -2.176752 -0.027225 11 1 0 -0.389933 -1.238867 1.114024 12 6 0 -1.576883 -0.047595 -0.182861 13 1 0 -2.321261 -0.099890 -0.958399 14 6 0 -1.134730 1.202744 0.197488 15 1 0 -1.533190 2.086425 -0.262480 16 1 0 -0.496254 1.344953 1.022260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7352197 3.3618792 2.1434601 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0924857161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.547764259 A.U. after 12 cycles Convg = 0.7999D-08 -V/T = 2.0009 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 -0.004097394 -0.003914693 0.004951686 2 1 0.000413774 -0.000534274 -0.000996712 3 1 -0.002982664 -0.011506035 0.030518448 4 6 -0.004440489 -0.001812100 0.008316755 5 1 0.000802471 0.000482847 -0.003747999 6 6 0.004957886 -0.004960550 -0.000059143 7 1 0.000014379 0.000330238 -0.000776146 8 1 -0.006730295 -0.008603291 0.024053951 9 6 0.004516945 0.004606670 0.001728410 10 1 -0.000154727 -0.000203915 0.000000287 11 1 0.003034427 0.008795626 -0.024529526 12 6 -0.000932679 0.001669275 -0.009824960 13 1 -0.000759488 -0.000453551 0.003684774 14 6 -0.002432475 0.004735754 -0.006258459 15 1 -0.000155964 0.000397324 0.001834392 16 1 0.008946294 0.010970675 -0.028895758 ------------------------------------------------------------------- Cartesian Forces: Max 0.030518448 RMS 0.009059474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018871197 RMS 0.004343666 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 --- -0.05182 0.00021 0.00725 0.01140 0.01232 Eigenvalues --- 0.01285 0.01557 0.01778 0.02267 0.02429 Eigenvalues --- 0.02588 0.02643 0.02839 0.02869 0.03547 Eigenvalues --- 0.03883 0.04481 0.05201 0.06759 0.07082 Eigenvalues --- 0.07947 0.08338 0.08631 0.10040 0.14839 Eigenvalues --- 0.14929 0.15153 0.17399 0.26229 0.29572 Eigenvalues --- 0.30869 0.35568 0.37848 0.38709 0.39075 Eigenvalues --- 0.40275 0.40344 0.40375 0.40406 0.44982 Eigenvalues --- 0.46923 0.54254 Eigenvectors required to have negative eigenvalues: A30 A7 A5 A34 A19 1 -0.23556 0.23382 -0.23341 0.23264 0.18741 A16 A17 A24 D47 R10 1 0.18657 -0.18589 -0.18526 -0.17117 -0.16952 RFO step: Lambda0=5.765134994D-04 Lambda=-3.91839771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.03142453 RMS(Int)= 0.00075878 Iteration 2 RMS(Cart)= 0.00092057 RMS(Int)= 0.00017684 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02737 -0.00013 0.00000 -0.00036 -0.00036 2.02702 R2 1.98820 0.00309 0.00000 0.00738 0.00740 1.99560 R3 2.60682 0.00021 0.00000 -0.00536 -0.00536 2.60146 R4 3.76369 0.01845 0.00000 0.10782 0.10778 3.87147 R5 3.74778 0.01887 0.00000 0.11013 0.11009 3.85787 R6 2.03377 -0.00007 0.00000 0.00019 0.00019 2.03396 R7 2.59854 -0.00288 0.00000 0.00107 0.00110 2.59963 R8 2.02608 0.00020 0.00000 0.00032 0.00032 2.02640 R9 1.99659 0.00030 0.00000 -0.00342 -0.00340 1.99319 R10 3.96608 0.01409 0.00000 0.08558 0.08562 4.05170 R11 3.95322 0.01426 0.00000 0.08659 0.08662 4.03984 R12 2.02579 0.00022 0.00000 0.00036 0.00036 2.02614 R13 1.99600 0.00030 0.00000 -0.00309 -0.00310 1.99290 R14 2.59791 -0.00308 0.00000 0.00084 0.00084 2.59875 R15 2.03380 -0.00006 0.00000 0.00018 0.00018 2.03398 R16 2.60721 0.00041 0.00000 -0.00534 -0.00536 2.60185 R17 2.02759 -0.00012 0.00000 -0.00031 -0.00031 2.02728 R18 1.98927 0.00300 0.00000 0.00699 0.00699 1.99626 A1 2.04051 -0.00043 0.00000 -0.00347 -0.00347 2.03704 A2 2.10616 0.00056 0.00000 0.00353 0.00341 2.10956 A3 1.52426 -0.00254 0.00000 -0.01582 -0.01569 1.50857 A4 2.12903 -0.00040 0.00000 -0.00189 -0.00187 2.12716 A5 1.55829 0.00798 0.00000 0.05753 0.05763 1.61592 A6 1.73755 -0.00327 0.00000 -0.02734 -0.02748 1.71007 A7 1.56914 -0.00805 0.00000 -0.05856 -0.05861 1.51053 A8 2.05485 -0.00030 0.00000 0.00064 0.00074 2.05559 A9 2.16953 0.00017 0.00000 -0.00089 -0.00117 2.16836 A10 2.05765 0.00007 0.00000 -0.00042 -0.00033 2.05732 A11 2.11722 -0.00033 0.00000 -0.00344 -0.00387 2.11334 A12 2.11901 0.00042 0.00000 0.00307 0.00225 2.12126 A13 1.57527 -0.00087 0.00000 -0.01426 -0.01435 1.56092 A14 2.04411 -0.00033 0.00000 -0.00349 -0.00354 2.04056 A15 1.61374 -0.00290 0.00000 -0.02893 -0.02900 1.58474 A16 1.59440 0.00681 0.00000 0.09202 0.09196 1.68636 A17 1.54614 -0.00683 0.00000 -0.09206 -0.09200 1.45414 A18 1.59310 -0.00221 0.00000 -0.02470 -0.02472 1.56838 A19 1.60109 0.00674 0.00000 0.09177 0.09170 1.69279 A20 1.58842 -0.00145 0.00000 -0.01822 -0.01836 1.57006 A21 2.04651 -0.00031 0.00000 -0.00371 -0.00395 2.04256 A22 2.11855 -0.00031 0.00000 -0.00335 -0.00378 2.11477 A23 2.11529 0.00038 0.00000 0.00323 0.00261 2.11790 A24 1.53993 -0.00673 0.00000 -0.09141 -0.09137 1.44856 A25 2.05852 0.00013 0.00000 -0.00009 0.00003 2.05855 A26 2.16975 -0.00004 0.00000 -0.00192 -0.00226 2.16748 A27 2.05369 -0.00015 0.00000 0.00133 0.00145 2.05514 A28 1.71855 -0.00229 0.00000 -0.02097 -0.02109 1.69746 A29 1.54031 -0.00328 0.00000 -0.02113 -0.02101 1.51930 A30 1.56597 0.00781 0.00000 0.05666 0.05675 1.62272 A31 2.10504 0.00047 0.00000 0.00369 0.00358 2.10862 A32 2.13270 -0.00036 0.00000 -0.00289 -0.00304 2.12967 A33 2.03741 -0.00042 0.00000 -0.00274 -0.00260 2.03481 A34 1.56088 -0.00777 0.00000 -0.05700 -0.05710 1.50378 D1 -1.63522 -0.00109 0.00000 -0.01291 -0.01279 -1.64801 D2 1.63683 0.00128 0.00000 0.00265 0.00269 1.63952 D3 -0.12299 0.00014 0.00000 -0.00122 -0.00122 -0.12420 D4 0.00634 0.00034 0.00000 0.00955 0.00954 0.01588 D5 3.09522 -0.00097 0.00000 -0.00568 -0.00569 3.08954 D6 3.01265 -0.00219 0.00000 -0.00712 -0.00711 3.00555 D7 -0.18165 -0.00350 0.00000 -0.02235 -0.02233 -0.20398 D8 -1.60946 0.00520 0.00000 0.04394 0.04390 -1.56556 D9 1.47943 0.00389 0.00000 0.02872 0.02867 1.50810 D10 2.27500 -0.00022 0.00000 0.00236 0.00224 2.27724 D11 0.23324 0.00058 0.00000 0.00860 0.00862 0.24186 D12 -1.90215 -0.00023 0.00000 0.00203 0.00261 -1.89954 D13 -1.90459 -0.00023 0.00000 0.00344 0.00386 -1.90073 D14 2.27204 -0.00008 0.00000 0.00408 0.00383 2.27586 D15 0.23422 0.00055 0.00000 0.00846 0.00849 0.24271 D16 -3.11896 0.00027 0.00000 -0.00242 -0.00247 -3.12143 D17 0.10603 0.00378 0.00000 0.05408 0.05407 0.16009 D18 -1.49517 -0.00367 0.00000 -0.04512 -0.04514 -1.54030 D19 -0.03015 -0.00105 0.00000 -0.01764 -0.01768 -0.04783 D20 -3.08835 0.00246 0.00000 0.03886 0.03886 -3.04949 D21 1.59364 -0.00500 0.00000 -0.06034 -0.06035 1.53329 D22 -1.56185 -0.00308 0.00000 -0.04281 -0.04290 -1.60475 D23 1.65979 0.00029 0.00000 0.01144 0.01142 1.67120 D24 0.02861 0.00007 0.00000 -0.00317 -0.00295 0.02567 D25 2.06261 0.00019 0.00000 0.00937 0.00938 2.07199 D26 -2.10257 -0.00028 0.00000 0.00426 0.00464 -2.09792 D27 -0.05670 -0.00034 0.00000 0.00493 0.00462 -0.05208 D28 -2.10452 -0.00020 0.00000 0.00606 0.00624 -2.09829 D29 -0.05689 -0.00034 0.00000 0.00496 0.00465 -0.05224 D30 2.05940 0.00024 0.00000 0.01093 0.01072 2.07013 D31 0.02863 0.00007 0.00000 -0.00314 -0.00293 0.02571 D32 1.64015 0.00105 0.00000 0.01628 0.01620 1.65635 D33 -1.58113 -0.00234 0.00000 -0.03772 -0.03784 -1.61897 D34 1.57862 -0.00452 0.00000 -0.05762 -0.05760 1.52102 D35 -1.50828 -0.00320 0.00000 -0.04249 -0.04247 -1.55075 D36 -0.02907 -0.00103 0.00000 -0.01740 -0.01743 -0.04650 D37 -3.11597 0.00029 0.00000 -0.00227 -0.00231 -3.11827 D38 -3.08767 0.00250 0.00000 0.03884 0.03882 -3.04884 D39 0.10862 0.00382 0.00000 0.05397 0.05395 0.16257 D40 1.47535 0.00426 0.00000 0.03144 0.03139 1.50674 D41 3.09842 -0.00088 0.00000 -0.00532 -0.00535 3.09307 D42 -0.18350 -0.00355 0.00000 -0.02239 -0.02237 -0.20587 D43 -1.61169 0.00557 0.00000 0.04657 0.04653 -1.56516 D44 0.01138 0.00043 0.00000 0.00981 0.00979 0.02117 D45 3.01264 -0.00224 0.00000 -0.00726 -0.00723 3.00541 D46 -0.12292 0.00012 0.00000 -0.00136 -0.00134 -0.12425 D47 1.61965 0.00235 0.00000 0.00962 0.00960 1.62925 D48 -1.65714 -0.00016 0.00000 -0.00633 -0.00627 -1.66341 Item Value Threshold Converged? Maximum Force 0.018871 0.000450 NO RMS Force 0.004344 0.000300 NO Maximum Displacement 0.097894 0.001800 NO RMS Displacement 0.031897 0.001200 NO Predicted change in Energy=-1.382673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253301 -1.734587 0.421319 2 1 0 1.140553 -1.167151 0.624742 3 1 0 0.347411 -2.786222 0.441131 4 6 0 -0.972180 -1.116180 0.316947 5 1 0 -1.005586 -0.046469 0.431304 6 6 0 -2.142675 -1.766103 0.000721 7 1 0 -3.067639 -1.230423 -0.085096 8 1 0 -2.194506 -2.818612 -0.044398 9 6 0 -1.731250 -2.503643 -2.107490 10 1 0 -2.648968 -2.984066 -2.384214 11 1 0 -1.731606 -1.449414 -2.079605 12 6 0 -0.569082 -3.222928 -1.955295 13 1 0 -0.616950 -4.290977 -2.079696 14 6 0 0.635971 -2.674948 -1.576805 15 1 0 1.499855 -3.294212 -1.431553 16 1 0 0.793325 -1.630650 -1.552183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072650 0.000000 3 H 1.056024 1.812229 0.000000 4 C 1.376636 2.135644 2.132084 0.000000 5 H 2.105858 2.428839 3.055641 1.076324 0.000000 6 C 2.432817 3.395251 2.726744 1.375666 2.106066 7 H 3.396951 4.268108 3.789458 2.136735 2.433203 8 H 2.717308 3.781228 2.588074 2.126717 3.053620 9 C 3.305264 4.183128 3.300933 2.894674 3.606906 10 H 4.225562 5.168700 4.123106 3.687395 4.388316 11 H 3.205589 3.955055 3.530365 2.535987 2.966483 12 C 2.922288 3.715597 2.602601 3.124734 3.997034 13 H 3.680699 4.490110 3.090122 3.993673 4.946919 14 C 2.241253 2.715670 2.041498 2.932951 3.692711 15 H 2.723868 2.980241 2.256796 3.729884 4.505031 16 H 2.048691 2.252643 2.346804 2.622086 3.111259 6 7 8 9 10 6 C 0.000000 7 H 1.072322 0.000000 8 H 1.054750 1.812832 0.000000 9 C 2.271077 2.738084 2.137794 0.000000 10 H 2.725376 2.921727 2.389278 1.072188 0.000000 11 H 2.144067 2.410603 2.496207 1.054598 1.813696 12 C 2.902505 3.702770 2.541064 1.375198 2.137043 13 H 3.609842 4.399010 2.966308 2.106418 2.435127 14 C 3.321966 4.246006 3.221879 2.432017 3.396805 15 H 4.201731 5.189814 3.974757 3.394397 4.268077 16 H 3.324147 4.149646 3.551310 2.728363 3.791225 11 12 13 14 15 11 H 0.000000 12 C 2.124210 0.000000 13 H 3.052366 1.076334 0.000000 14 C 2.712961 1.376840 2.105768 0.000000 15 H 3.776981 2.135389 2.427858 1.072792 0.000000 16 H 2.585787 2.134011 3.056875 1.056374 1.811401 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 1.077498 1.237502 -0.205150 2 1 0 1.423862 2.138127 0.263343 3 1 0 0.469876 1.351170 -1.061339 4 6 0 1.551122 0.007468 0.192119 5 1 0 2.266578 -0.018861 0.995800 6 6 0 1.112976 -1.192412 -0.318542 7 1 0 1.504684 -2.123445 0.041483 8 1 0 0.476692 -1.235065 -1.158673 9 6 0 -1.065873 -1.222886 0.321364 10 1 0 -1.415559 -2.170203 -0.039050 11 1 0 -0.433877 -1.234902 1.165529 12 6 0 -1.549297 -0.042960 -0.193654 13 1 0 -2.258594 -0.098210 -1.001330 14 6 0 -1.125951 1.205531 0.203509 15 1 0 -1.508539 2.090801 -0.266389 16 1 0 -0.527974 1.347128 1.062753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7091295 3.4449765 2.1860100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8307096301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.561566080 A.U. after 12 cycles Convg = 0.4911D-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 -0.004560771 -0.006962943 0.002184211 2 1 0.000233948 -0.000167195 -0.000360600 3 1 -0.002942156 -0.007415153 0.027502581 4 6 0.000314452 -0.000067929 0.010446870 5 1 0.000753208 0.000435637 -0.003954384 6 6 0.002468469 -0.007340035 -0.007326632 7 1 -0.000151723 0.000023868 -0.000115813 8 1 -0.006401937 -0.009336408 0.023573318 9 6 -0.000724064 0.007358160 0.007515318 10 1 -0.000056166 0.000055327 -0.000594344 11 1 0.003295428 0.009445637 -0.023924401 12 6 0.004375385 -0.000272318 -0.009688181 13 1 -0.000869996 -0.000389610 0.003869118 14 6 -0.003443479 0.007443049 -0.003975923 15 1 -0.000070879 0.000117154 0.000977907 16 1 0.007780280 0.007072759 -0.026129044 ------------------------------------------------------------------- Cartesian Forces: Max 0.027502581 RMS 0.008669534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016468483 RMS 0.004028260 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 --- -0.05446 0.00159 0.00723 0.01136 0.01229 Eigenvalues --- 0.01279 0.01555 0.01772 0.02264 0.02413 Eigenvalues --- 0.02598 0.02697 0.02824 0.02861 0.03453 Eigenvalues --- 0.03849 0.04418 0.05131 0.06767 0.07051 Eigenvalues --- 0.07886 0.08272 0.08536 0.09935 0.14805 Eigenvalues --- 0.14887 0.15119 0.17306 0.25750 0.29625 Eigenvalues --- 0.30397 0.35520 0.37851 0.38704 0.39073 Eigenvalues --- 0.40274 0.40344 0.40374 0.40405 0.44941 Eigenvalues --- 0.46909 0.54262 Eigenvectors required to have negative eigenvalues: A19 A16 A17 A24 A30 1 0.21925 0.21839 -0.21794 -0.21725 -0.20366 A7 A5 A34 D47 D22 1 0.20147 -0.20133 0.20094 -0.16384 -0.15710 RFO step: Lambda0=3.534476486D-04 Lambda=-3.68829693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.03254431 RMS(Int)= 0.00077866 Iteration 2 RMS(Cart)= 0.00093649 RMS(Int)= 0.00018161 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00018161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02702 0.00004 0.00000 -0.00040 -0.00040 2.02661 R2 1.99560 0.00022 0.00000 -0.00029 -0.00023 1.99537 R3 2.60146 -0.00107 0.00000 0.00517 0.00521 2.60668 R4 3.87147 0.01613 0.00000 0.09254 0.09257 3.96404 R5 3.85787 0.01647 0.00000 0.09452 0.09454 3.95241 R6 2.03396 -0.00001 0.00000 0.00015 0.00015 2.03411 R7 2.59963 0.00113 0.00000 -0.00455 -0.00458 2.59505 R8 2.02640 0.00015 0.00000 0.00042 0.00042 2.02681 R9 1.99319 0.00080 0.00000 0.00165 0.00162 1.99481 R10 4.05170 0.01163 0.00000 0.08969 0.08965 4.14135 R11 4.03984 0.01178 0.00000 0.09056 0.09053 4.13038 R12 2.02614 0.00018 0.00000 0.00047 0.00047 2.02661 R13 1.99290 0.00079 0.00000 0.00176 0.00172 1.99462 R14 2.59875 0.00118 0.00000 -0.00439 -0.00444 2.59431 R15 2.03398 -0.00002 0.00000 0.00011 0.00011 2.03409 R16 2.60185 -0.00099 0.00000 0.00525 0.00528 2.60713 R17 2.02728 0.00001 0.00000 -0.00043 -0.00043 2.02686 R18 1.99626 0.00020 0.00000 -0.00040 -0.00035 1.99591 A1 2.03704 -0.00039 0.00000 -0.00517 -0.00540 2.03164 A2 2.10956 -0.00002 0.00000 -0.00205 -0.00249 2.10707 A3 1.50857 -0.00198 0.00000 -0.02291 -0.02274 1.48583 A4 2.12716 0.00007 0.00000 0.00111 0.00079 2.12796 A5 1.61592 0.00735 0.00000 0.08963 0.08963 1.70555 A6 1.71007 -0.00298 0.00000 -0.02506 -0.02538 1.68470 A7 1.51053 -0.00738 0.00000 -0.08990 -0.08982 1.42071 A8 2.05559 -0.00005 0.00000 -0.00130 -0.00118 2.05441 A9 2.16836 -0.00006 0.00000 -0.00159 -0.00192 2.16644 A10 2.05732 0.00004 0.00000 0.00202 0.00213 2.05945 A11 2.11334 -0.00002 0.00000 0.00048 0.00032 2.11366 A12 2.12126 -0.00020 0.00000 -0.00336 -0.00391 2.11735 A13 1.56092 -0.00125 0.00000 -0.01499 -0.01502 1.54590 A14 2.04056 -0.00030 0.00000 -0.00218 -0.00227 2.03830 A15 1.58474 -0.00296 0.00000 -0.01827 -0.01827 1.56647 A16 1.68636 0.00807 0.00000 0.07143 0.07152 1.75789 A17 1.45414 -0.00809 0.00000 -0.07164 -0.07171 1.38243 A18 1.56838 -0.00236 0.00000 -0.01572 -0.01570 1.55268 A19 1.69279 0.00802 0.00000 0.07120 0.07127 1.76406 A20 1.57006 -0.00175 0.00000 -0.01783 -0.01788 1.55218 A21 2.04256 -0.00030 0.00000 -0.00244 -0.00261 2.03995 A22 2.11477 -0.00001 0.00000 0.00053 0.00037 2.11514 A23 2.11790 -0.00020 0.00000 -0.00302 -0.00346 2.11444 A24 1.44856 -0.00800 0.00000 -0.07110 -0.07119 1.37737 A25 2.05855 0.00004 0.00000 0.00219 0.00231 2.06086 A26 2.16748 -0.00012 0.00000 -0.00245 -0.00280 2.16468 A27 2.05514 0.00001 0.00000 -0.00067 -0.00055 2.05459 A28 1.69746 -0.00232 0.00000 -0.02039 -0.02068 1.67677 A29 1.51930 -0.00249 0.00000 -0.02765 -0.02750 1.49180 A30 1.62272 0.00721 0.00000 0.08896 0.08894 1.71166 A31 2.10862 -0.00003 0.00000 -0.00176 -0.00219 2.10643 A32 2.12967 0.00004 0.00000 0.00019 -0.00032 2.12934 A33 2.03481 -0.00036 0.00000 -0.00466 -0.00467 2.03014 A34 1.50378 -0.00719 0.00000 -0.08861 -0.08861 1.41517 D1 -1.64801 -0.00125 0.00000 -0.01773 -0.01738 -1.66539 D2 1.63952 0.00139 0.00000 0.02944 0.02977 1.66929 D3 -0.12420 0.00021 0.00000 0.00147 0.00129 -0.12291 D4 0.01588 0.00058 0.00000 0.01607 0.01614 0.03201 D5 3.08954 -0.00078 0.00000 0.00068 0.00075 3.09029 D6 3.00555 -0.00220 0.00000 -0.03328 -0.03324 2.97231 D7 -0.20398 -0.00356 0.00000 -0.04867 -0.04862 -0.25260 D8 -1.56556 0.00470 0.00000 0.05829 0.05815 -1.50740 D9 1.50810 0.00334 0.00000 0.04290 0.04277 1.55087 D10 2.27724 -0.00015 0.00000 -0.00652 -0.00669 2.27056 D11 0.24186 0.00063 0.00000 0.00332 0.00358 0.24544 D12 -1.89954 -0.00045 0.00000 -0.01175 -0.01131 -1.91084 D13 -1.90073 -0.00043 0.00000 -0.01052 -0.01029 -1.91102 D14 2.27586 -0.00007 0.00000 -0.00519 -0.00556 2.27031 D15 0.24271 0.00060 0.00000 0.00320 0.00347 0.24617 D16 -3.12143 -0.00013 0.00000 -0.00222 -0.00218 -3.12361 D17 0.16009 0.00436 0.00000 0.04188 0.04186 0.20195 D18 -1.54030 -0.00434 0.00000 -0.03259 -0.03259 -1.57289 D19 -0.04783 -0.00149 0.00000 -0.01775 -0.01773 -0.06555 D20 -3.04949 0.00300 0.00000 0.02636 0.02632 -3.02318 D21 1.53329 -0.00570 0.00000 -0.04812 -0.04813 1.48516 D22 -1.60475 -0.00353 0.00000 -0.02536 -0.02518 -1.62992 D23 1.67120 0.00076 0.00000 0.01678 0.01684 1.68804 D24 0.02567 -0.00002 0.00000 0.00081 0.00082 0.02649 D25 2.07199 0.00002 0.00000 -0.00384 -0.00407 2.06792 D26 -2.09792 0.00000 0.00000 -0.00346 -0.00337 -2.10129 D27 -0.05208 -0.00010 0.00000 -0.00279 -0.00285 -0.05493 D28 -2.09829 0.00005 0.00000 -0.00248 -0.00248 -2.10076 D29 -0.05224 -0.00010 0.00000 -0.00279 -0.00285 -0.05508 D30 2.07013 0.00005 0.00000 -0.00310 -0.00344 2.06668 D31 0.02571 -0.00001 0.00000 0.00083 0.00084 0.02655 D32 1.65635 0.00142 0.00000 0.01956 0.01959 1.67594 D33 -1.61897 -0.00288 0.00000 -0.02170 -0.02155 -1.64052 D34 1.52102 -0.00532 0.00000 -0.04637 -0.04637 1.47465 D35 -1.55075 -0.00395 0.00000 -0.03022 -0.03019 -1.58094 D36 -0.04650 -0.00150 0.00000 -0.01722 -0.01719 -0.06369 D37 -3.11827 -0.00012 0.00000 -0.00106 -0.00101 -3.11928 D38 -3.04884 0.00299 0.00000 0.02599 0.02596 -3.02289 D39 0.16257 0.00437 0.00000 0.04214 0.04214 0.20471 D40 1.50674 0.00356 0.00000 0.04448 0.04437 1.55111 D41 3.09307 -0.00076 0.00000 -0.00038 -0.00032 3.09275 D42 -0.20587 -0.00359 0.00000 -0.04901 -0.04894 -0.25482 D43 -1.56516 0.00493 0.00000 0.06051 0.06039 -1.50477 D44 0.02117 0.00062 0.00000 0.01564 0.01570 0.03687 D45 3.00541 -0.00221 0.00000 -0.03299 -0.03292 2.97249 D46 -0.12425 0.00020 0.00000 0.00133 0.00117 -0.12308 D47 1.62925 0.00209 0.00000 0.03449 0.03475 1.66399 D48 -1.66341 -0.00060 0.00000 -0.01197 -0.01168 -1.67510 Item Value Threshold Converged? Maximum Force 0.016468 0.000450 NO RMS Force 0.004028 0.000300 NO Maximum Displacement 0.101087 0.001800 NO RMS Displacement 0.033056 0.001200 NO Predicted change in Energy=-1.329930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253862 -1.769383 0.413724 2 1 0 1.143787 -1.203650 0.608922 3 1 0 0.337411 -2.818863 0.494625 4 6 0 -0.969033 -1.141802 0.297980 5 1 0 -0.990694 -0.068757 0.380162 6 6 0 -2.141136 -1.788720 -0.007739 7 1 0 -3.063442 -1.249396 -0.101697 8 1 0 -2.205083 -2.842339 0.002490 9 6 0 -1.733457 -2.481334 -2.100969 10 1 0 -2.651956 -2.965292 -2.369782 11 1 0 -1.724146 -1.426225 -2.128453 12 6 0 -0.573809 -3.197688 -1.937347 13 1 0 -0.623142 -4.269140 -2.027775 14 6 0 0.632742 -2.639714 -1.568180 15 1 0 1.496249 -3.256525 -1.412299 16 1 0 0.801821 -1.597755 -1.603833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072438 0.000000 3 H 1.055903 1.808927 0.000000 4 C 1.379394 2.136473 2.134946 0.000000 5 H 2.107647 2.428235 3.056149 1.076405 0.000000 6 C 2.431876 3.393125 2.730707 1.373242 2.105292 7 H 3.397139 4.267066 3.792707 2.134917 2.433594 8 H 2.714178 3.777300 2.589792 2.122961 3.051252 9 C 3.283290 4.153856 3.337593 2.851956 3.539525 10 H 4.197842 5.136509 4.142774 3.643392 4.325725 11 H 3.239280 3.970869 3.615244 2.557082 2.945135 12 C 2.872739 3.661941 2.624560 3.062607 3.915974 13 H 3.602615 4.412646 3.064061 3.912675 4.855562 14 C 2.197491 2.657672 2.091525 2.879579 3.611288 15 H 2.662607 2.902389 2.273942 3.670794 4.422632 16 H 2.097677 2.273443 2.471903 2.638316 3.080127 6 7 8 9 10 6 C 0.000000 7 H 1.072542 0.000000 8 H 1.055608 1.812485 0.000000 9 C 2.242216 2.698819 2.185703 0.000000 10 H 2.687844 2.873644 2.417123 1.072434 0.000000 11 H 2.191508 2.435718 2.603381 1.055508 1.813228 12 C 2.857463 3.655643 2.559355 1.372850 2.135345 13 H 3.540811 4.334017 2.942835 2.105803 2.435790 14 C 3.294476 4.212521 3.249818 2.430607 3.396735 15 H 4.166271 5.151411 3.984099 3.392078 4.267223 16 H 3.353354 4.161494 3.629152 2.730475 3.792811 11 12 13 14 15 11 H 0.000000 12 C 2.120820 0.000000 13 H 3.050330 1.076392 0.000000 14 C 2.709499 1.379633 2.107962 0.000000 15 H 3.772774 2.136418 2.428172 1.072567 0.000000 16 H 2.585568 2.136207 3.057213 1.056191 1.808434 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 1.058553 1.234401 -0.212470 2 1 0 1.392685 2.134495 0.265347 3 1 0 0.516490 1.353037 -1.110816 4 6 0 1.517844 0.002544 0.205032 5 1 0 2.195082 -0.021967 1.041331 6 6 0 1.094031 -1.194986 -0.316597 7 1 0 1.472395 -2.126704 0.056350 8 1 0 0.516333 -1.235247 -1.199180 9 6 0 -1.056094 -1.220372 0.318893 10 1 0 -1.398838 -2.165343 -0.054835 11 1 0 -0.482671 -1.237165 1.204896 12 6 0 -1.516697 -0.038659 -0.206577 13 1 0 -2.188223 -0.085315 -1.046514 14 6 0 -1.097496 1.207505 0.211434 15 1 0 -1.460150 2.096146 -0.267313 16 1 0 -0.563946 1.345471 1.112449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6770645 3.5539864 2.2373616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7875408108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.574862114 A.U. after 12 cycles Convg = 0.6007D-08 -V/T = 2.0011 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 -0.002805371 -0.009640484 -0.004290830 2 1 0.000189481 0.000039315 0.000526067 3 1 -0.003304414 -0.006913703 0.026477163 4 6 -0.000221935 0.001185207 0.012114228 5 1 0.000676609 0.000338920 -0.004202850 6 6 0.002809526 -0.007447414 -0.008119064 7 1 -0.000123409 0.000005934 0.000134776 8 1 -0.006137163 -0.008101569 0.021294260 9 6 -0.000691797 0.007419975 0.008437905 10 1 0.000062510 0.000038598 -0.000742234 11 1 0.002667246 0.008230850 -0.021731058 12 6 0.004511480 -0.001352954 -0.011243489 13 1 -0.001019251 -0.000290279 0.004079907 14 6 -0.004064628 0.009912195 0.002616516 15 1 0.000254448 -0.000049272 -0.000027353 16 1 0.007196670 0.006624682 -0.025323943 ------------------------------------------------------------------- Cartesian Forces: Max 0.026477163 RMS 0.008454805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014079032 RMS 0.003775473 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 --- -0.05495 0.00196 0.00721 0.01129 0.01231 Eigenvalues --- 0.01274 0.01553 0.01771 0.02278 0.02395 Eigenvalues --- 0.02591 0.02725 0.02808 0.02850 0.03384 Eigenvalues --- 0.03791 0.04381 0.05043 0.06700 0.06990 Eigenvalues --- 0.07805 0.08136 0.08429 0.09788 0.14722 Eigenvalues --- 0.14847 0.15086 0.17182 0.24980 0.29540 Eigenvalues --- 0.29889 0.35438 0.37848 0.38696 0.39071 Eigenvalues --- 0.40273 0.40343 0.40373 0.40403 0.44878 Eigenvalues --- 0.46887 0.54263 Eigenvectors required to have negative eigenvalues: A30 A7 A5 A34 A19 1 -0.21503 0.21297 -0.21280 0.21251 0.20571 A16 A17 A24 D47 D2 1 0.20478 -0.20426 -0.20380 -0.17264 -0.15919 RFO step: Lambda0=1.310840786D-06 Lambda=-3.50215090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.03394604 RMS(Int)= 0.00082103 Iteration 2 RMS(Cart)= 0.00092777 RMS(Int)= 0.00018956 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00018956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02661 0.00027 0.00000 0.00059 0.00059 2.02720 R2 1.99537 0.00000 0.00000 -0.00196 -0.00188 1.99349 R3 2.60668 -0.00030 0.00000 -0.00278 -0.00276 2.60392 R4 3.96404 0.01380 0.00000 0.09944 0.09938 4.06342 R5 3.95241 0.01408 0.00000 0.10170 0.10163 4.05404 R6 2.03411 0.00000 0.00000 -0.00004 -0.00004 2.03407 R7 2.59505 0.00108 0.00000 0.00574 0.00569 2.60075 R8 2.02681 0.00010 0.00000 0.00019 0.00019 2.02700 R9 1.99481 0.00092 0.00000 0.00223 0.00219 1.99700 R10 4.14135 0.01019 0.00000 0.07224 0.07229 4.21364 R11 4.13038 0.01033 0.00000 0.07355 0.07362 4.20400 R12 2.02661 0.00012 0.00000 0.00023 0.00023 2.02684 R13 1.99462 0.00093 0.00000 0.00218 0.00213 1.99675 R14 2.59431 0.00115 0.00000 0.00615 0.00612 2.60043 R15 2.03409 -0.00001 0.00000 -0.00003 -0.00003 2.03406 R16 2.60713 -0.00036 0.00000 -0.00274 -0.00271 2.60442 R17 2.02686 0.00023 0.00000 0.00049 0.00049 2.02734 R18 1.99591 -0.00002 0.00000 -0.00190 -0.00184 1.99407 A1 2.03164 -0.00039 0.00000 -0.00372 -0.00414 2.02750 A2 2.10707 -0.00044 0.00000 -0.00239 -0.00276 2.10431 A3 1.48583 -0.00186 0.00000 -0.01329 -0.01313 1.47270 A4 2.12796 0.00017 0.00000 -0.00283 -0.00325 2.12470 A5 1.70555 0.00794 0.00000 0.08376 0.08386 1.78941 A6 1.68470 -0.00272 0.00000 -0.02411 -0.02441 1.66029 A7 1.42071 -0.00794 0.00000 -0.08345 -0.08347 1.33724 A8 2.05441 0.00026 0.00000 0.00436 0.00448 2.05889 A9 2.16644 -0.00048 0.00000 -0.00648 -0.00689 2.15955 A10 2.05945 0.00011 0.00000 0.00064 0.00075 2.06020 A11 2.11366 0.00001 0.00000 -0.00097 -0.00126 2.11240 A12 2.11735 -0.00033 0.00000 -0.00255 -0.00334 2.11401 A13 1.54590 -0.00124 0.00000 -0.01412 -0.01416 1.53174 A14 2.03830 -0.00032 0.00000 -0.00444 -0.00451 2.03378 A15 1.56647 -0.00261 0.00000 -0.02408 -0.02408 1.54239 A16 1.75789 0.00755 0.00000 0.08372 0.08376 1.84165 A17 1.38243 -0.00756 0.00000 -0.08385 -0.08388 1.29855 A18 1.55268 -0.00210 0.00000 -0.02002 -0.02002 1.53266 A19 1.76406 0.00749 0.00000 0.08332 0.08334 1.84740 A20 1.55218 -0.00165 0.00000 -0.01685 -0.01689 1.53529 A21 2.03995 -0.00035 0.00000 -0.00473 -0.00496 2.03499 A22 2.11514 -0.00001 0.00000 -0.00150 -0.00179 2.11335 A23 2.11444 -0.00029 0.00000 -0.00181 -0.00248 2.11196 A24 1.37737 -0.00749 0.00000 -0.08311 -0.08316 1.29421 A25 2.06086 0.00007 0.00000 0.00001 0.00010 2.06096 A26 2.16468 -0.00042 0.00000 -0.00529 -0.00568 2.15901 A27 2.05459 0.00024 0.00000 0.00380 0.00390 2.05849 A28 1.67677 -0.00229 0.00000 -0.02277 -0.02308 1.65370 A29 1.49180 -0.00220 0.00000 -0.01414 -0.01397 1.47783 A30 1.71166 0.00783 0.00000 0.08281 0.08287 1.79453 A31 2.10643 -0.00042 0.00000 -0.00250 -0.00288 2.10356 A32 2.12934 0.00011 0.00000 -0.00267 -0.00312 2.12623 A33 2.03014 -0.00036 0.00000 -0.00390 -0.00427 2.02587 A34 1.41517 -0.00779 0.00000 -0.08222 -0.08229 1.33288 D1 -1.66539 -0.00156 0.00000 -0.02315 -0.02301 -1.68841 D2 1.66929 0.00228 0.00000 0.02882 0.02884 1.69813 D3 -0.12291 0.00021 0.00000 0.00275 0.00267 -0.12024 D4 0.03201 0.00122 0.00000 0.02410 0.02408 0.05609 D5 3.09029 -0.00034 0.00000 0.00297 0.00290 3.09319 D6 2.97231 -0.00278 0.00000 -0.03022 -0.03017 2.94213 D7 -0.25260 -0.00434 0.00000 -0.05135 -0.05136 -0.30396 D8 -1.50740 0.00504 0.00000 0.05410 0.05394 -1.45346 D9 1.55087 0.00348 0.00000 0.03296 0.03276 1.58364 D10 2.27056 -0.00036 0.00000 -0.00643 -0.00637 2.26418 D11 0.24544 0.00047 0.00000 0.00117 0.00117 0.24661 D12 -1.91084 -0.00087 0.00000 -0.00917 -0.00887 -1.91971 D13 -1.91102 -0.00085 0.00000 -0.00909 -0.00883 -1.91985 D14 2.27031 -0.00033 0.00000 -0.00615 -0.00614 2.26417 D15 0.24617 0.00045 0.00000 0.00104 0.00104 0.24721 D16 -3.12361 -0.00001 0.00000 0.00023 0.00022 -3.12339 D17 0.20195 0.00426 0.00000 0.05300 0.05292 0.25487 D18 -1.57289 -0.00381 0.00000 -0.03639 -0.03641 -1.60930 D19 -0.06555 -0.00156 0.00000 -0.02079 -0.02082 -0.08637 D20 -3.02318 0.00271 0.00000 0.03197 0.03188 -2.99129 D21 1.48516 -0.00536 0.00000 -0.05742 -0.05744 1.42772 D22 -1.62992 -0.00313 0.00000 -0.03559 -0.03550 -1.66542 D23 1.68804 0.00093 0.00000 0.01466 0.01461 1.70265 D24 0.02649 0.00004 0.00000 -0.00061 -0.00050 0.02599 D25 2.06792 -0.00014 0.00000 0.00210 0.00197 2.06988 D26 -2.10129 -0.00001 0.00000 0.00218 0.00239 -2.09890 D27 -0.05493 -0.00020 0.00000 0.00032 0.00011 -0.05481 D28 -2.10076 0.00001 0.00000 0.00271 0.00275 -2.09801 D29 -0.05508 -0.00020 0.00000 0.00033 0.00012 -0.05496 D30 2.06668 -0.00011 0.00000 0.00300 0.00273 2.06942 D31 0.02655 0.00004 0.00000 -0.00059 -0.00048 0.02607 D32 1.67594 0.00148 0.00000 0.01900 0.01889 1.69483 D33 -1.64052 -0.00260 0.00000 -0.03214 -0.03211 -1.67263 D34 1.47465 -0.00505 0.00000 -0.05518 -0.05519 1.41946 D35 -1.58094 -0.00349 0.00000 -0.03454 -0.03455 -1.61549 D36 -0.06369 -0.00159 0.00000 -0.02160 -0.02163 -0.08532 D37 -3.11928 -0.00003 0.00000 -0.00096 -0.00099 -3.12027 D38 -3.02289 0.00270 0.00000 0.03207 0.03199 -2.99089 D39 0.20471 0.00426 0.00000 0.05271 0.05263 0.25734 D40 1.55111 0.00362 0.00000 0.03317 0.03297 1.58408 D41 3.09275 -0.00034 0.00000 0.00301 0.00295 3.09570 D42 -0.25482 -0.00433 0.00000 -0.05090 -0.05087 -0.30569 D43 -1.50477 0.00518 0.00000 0.05391 0.05376 -1.45101 D44 0.03687 0.00123 0.00000 0.02375 0.02373 0.06060 D45 2.97249 -0.00277 0.00000 -0.03015 -0.03009 2.94240 D46 -0.12308 0.00021 0.00000 0.00268 0.00262 -0.12047 D47 1.66399 0.00271 0.00000 0.02987 0.02990 1.69389 D48 -1.67510 -0.00113 0.00000 -0.02167 -0.02152 -1.69661 Item Value Threshold Converged? Maximum Force 0.014079 0.000450 NO RMS Force 0.003775 0.000300 NO Maximum Displacement 0.105469 0.001800 NO RMS Displacement 0.034441 0.001200 NO Predicted change in Energy=-1.300178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253242 -1.801292 0.407242 2 1 0 1.144816 -1.237034 0.600897 3 1 0 0.322940 -2.844363 0.548578 4 6 0 -0.963194 -1.167070 0.277829 5 1 0 -0.979310 -0.091814 0.324351 6 6 0 -2.136761 -1.819223 -0.024686 7 1 0 -3.057598 -1.279566 -0.131439 8 1 0 -2.211692 -2.870823 0.047986 9 6 0 -1.736021 -2.450935 -2.084278 10 1 0 -2.657002 -2.936148 -2.342614 11 1 0 -1.714732 -1.398270 -2.173295 12 6 0 -0.575898 -3.171748 -1.916445 13 1 0 -0.633616 -4.245107 -1.972640 14 6 0 0.630353 -2.607572 -1.561341 15 1 0 1.494454 -3.223447 -1.403295 16 1 0 0.809995 -1.572171 -1.657020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072750 0.000000 3 H 1.054908 1.806024 0.000000 4 C 1.377935 2.133770 2.130906 0.000000 5 H 2.109116 2.428975 3.053303 1.076382 0.000000 6 C 2.428785 3.391024 2.725742 1.376255 2.108426 7 H 3.394707 4.265959 3.786693 2.136979 2.436756 8 H 2.710878 3.773741 2.583728 2.124700 3.052546 9 C 3.253748 4.121036 3.365417 2.797341 3.455366 10 H 4.161626 5.099516 4.153007 3.586829 4.244713 11 H 3.270248 3.987374 3.694845 2.574154 2.913058 12 C 2.822259 3.611230 2.644131 2.997260 3.830130 13 H 3.524569 4.339864 3.038688 3.827211 4.758730 14 C 2.160468 2.611191 2.145304 2.827894 3.532122 15 H 2.615564 2.843390 2.307804 3.618688 4.348723 16 H 2.150268 2.307079 2.592366 2.655551 3.052687 6 7 8 9 10 6 C 0.000000 7 H 1.072645 0.000000 8 H 1.056768 1.811035 0.000000 9 C 2.191249 2.632916 2.224661 0.000000 10 H 2.625065 2.791780 2.432598 1.072556 0.000000 11 H 2.229761 2.446743 2.710991 1.056637 1.811522 12 C 2.800780 3.595195 2.573978 1.376090 2.137316 13 H 3.455269 4.249723 2.908936 2.108747 2.438103 14 C 3.261859 4.172434 3.276653 2.428524 3.394858 15 H 4.130149 5.110525 3.995758 3.390647 4.266081 16 H 3.377710 4.167888 3.704610 2.727082 3.788211 11 12 13 14 15 11 H 0.000000 12 C 2.123238 0.000000 13 H 3.051812 1.076378 0.000000 14 C 2.708565 1.378201 2.109101 0.000000 15 H 3.771345 2.133625 2.428297 1.072824 0.000000 16 H 2.582833 2.132287 3.054213 1.055216 1.805429 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 1.039890 1.232006 -0.218337 2 1 0 1.364883 2.132869 0.265005 3 1 0 0.567303 1.350533 -1.153988 4 6 0 1.482967 0.002858 0.219362 5 1 0 2.118130 -0.024754 1.087926 6 6 0 1.066356 -1.194677 -0.315824 7 1 0 1.427510 -2.128163 0.069843 8 1 0 0.556504 -1.231716 -1.240722 9 6 0 -1.031223 -1.219572 0.317511 10 1 0 -1.360576 -2.164259 -0.069099 11 1 0 -0.525401 -1.238414 1.245018 12 6 0 -1.481609 -0.035741 -0.220377 13 1 0 -2.111600 -0.082380 -1.091884 14 6 0 -1.075992 1.206482 0.217566 15 1 0 -1.428132 2.096712 -0.266623 16 1 0 -0.610956 1.341436 1.155121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6498073 3.6829418 2.2977552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9759353665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.587624913 A.U. after 12 cycles Convg = 0.5642D-08 -V/T = 2.0011 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 -0.001226134 -0.008379365 -0.006714925 2 1 0.000109387 0.000000084 0.000969787 3 1 -0.002995637 -0.007492510 0.023895129 4 6 -0.002332005 0.001970794 0.013714871 5 1 0.000773470 0.000153322 -0.004384827 6 6 0.004097912 -0.007195880 -0.011288977 7 1 -0.000268900 0.000131304 0.000919364 8 1 -0.005702423 -0.007040047 0.019696320 9 6 -0.000469316 0.007045152 0.011907506 10 1 0.000187234 -0.000126289 -0.001380181 11 1 0.002496289 0.007221575 -0.020083379 12 6 0.003101799 -0.001981759 -0.013628549 13 1 -0.000999788 -0.000128017 0.004277470 14 6 -0.003693840 0.008640976 0.005441253 15 1 0.000383538 -0.000037774 -0.000483296 16 1 0.006538412 0.007218435 -0.022857565 ------------------------------------------------------------------- Cartesian Forces: Max 0.023895129 RMS 0.008225518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012207516 RMS 0.003443935 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 --- -0.05483 0.00479 0.00720 0.01120 0.01240 Eigenvalues --- 0.01267 0.01551 0.01771 0.02279 0.02395 Eigenvalues --- 0.02575 0.02719 0.02799 0.02863 0.03423 Eigenvalues --- 0.03721 0.04354 0.04929 0.06591 0.06919 Eigenvalues --- 0.07702 0.07964 0.08279 0.09603 0.14603 Eigenvalues --- 0.14807 0.15040 0.17024 0.24123 0.29148 Eigenvalues --- 0.29588 0.35348 0.38041 0.38687 0.39069 Eigenvalues --- 0.40272 0.40342 0.40371 0.40402 0.44794 Eigenvalues --- 0.46861 0.54262 Eigenvectors required to have negative eigenvalues: A30 A7 A5 A34 A19 1 -0.21679 0.21477 -0.21461 0.21443 0.20162 A16 A17 A24 D47 D2 1 0.20072 -0.20024 -0.19986 -0.17748 -0.16429 RFO step: Lambda0=1.241463807D-05 Lambda=-3.03499302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.03428144 RMS(Int)= 0.00092742 Iteration 2 RMS(Cart)= 0.00096888 RMS(Int)= 0.00025762 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00025762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02720 0.00027 0.00000 0.00079 0.00079 2.02799 R2 1.99349 0.00182 0.00000 0.00522 0.00531 1.99880 R3 2.60392 0.00071 0.00000 0.00075 0.00081 2.60472 R4 4.06342 0.01195 0.00000 0.09877 0.09879 4.16220 R5 4.05404 0.01221 0.00000 0.10078 0.10076 4.15480 R6 2.03407 -0.00005 0.00000 -0.00027 -0.00027 2.03380 R7 2.60075 0.00044 0.00000 0.00388 0.00383 2.60458 R8 2.02700 0.00021 0.00000 0.00053 0.00053 2.02753 R9 1.99700 0.00142 0.00000 0.00372 0.00368 2.00068 R10 4.21364 0.00854 0.00000 0.06829 0.06828 4.28192 R11 4.20400 0.00869 0.00000 0.07003 0.07002 4.27402 R12 2.02684 0.00023 0.00000 0.00059 0.00059 2.02743 R13 1.99675 0.00149 0.00000 0.00384 0.00378 2.00053 R14 2.60043 0.00037 0.00000 0.00371 0.00365 2.60408 R15 2.03406 -0.00004 0.00000 -0.00024 -0.00024 2.03382 R16 2.60442 0.00060 0.00000 0.00036 0.00040 2.60483 R17 2.02734 0.00026 0.00000 0.00076 0.00076 2.02810 R18 1.99407 0.00177 0.00000 0.00515 0.00522 1.99928 A1 2.02750 -0.00045 0.00000 -0.00665 -0.00711 2.02039 A2 2.10431 -0.00041 0.00000 -0.00306 -0.00344 2.10086 A3 1.47270 -0.00154 0.00000 -0.01080 -0.01061 1.46209 A4 2.12470 0.00002 0.00000 -0.00190 -0.00234 2.12237 A5 1.78941 0.00740 0.00000 0.08315 0.08319 1.87259 A6 1.66029 -0.00249 0.00000 -0.02523 -0.02550 1.63479 A7 1.33724 -0.00739 0.00000 -0.08256 -0.08253 1.25470 A8 2.05889 0.00030 0.00000 0.00380 0.00386 2.06275 A9 2.15955 -0.00072 0.00000 -0.00857 -0.00908 2.15047 A10 2.06020 0.00026 0.00000 0.00215 0.00220 2.06240 A11 2.11240 -0.00027 0.00000 -0.00161 -0.00203 2.11037 A12 2.11401 -0.00032 0.00000 -0.00697 -0.00817 2.10584 A13 1.53174 -0.00091 0.00000 -0.00838 -0.00845 1.52329 A14 2.03378 -0.00035 0.00000 -0.00528 -0.00577 2.02801 A15 1.54239 -0.00203 0.00000 -0.01761 -0.01763 1.52477 A16 1.84165 0.00707 0.00000 0.08728 0.08745 1.92910 A17 1.29855 -0.00706 0.00000 -0.08726 -0.08741 1.21115 A18 1.53266 -0.00165 0.00000 -0.01518 -0.01519 1.51747 A19 1.84740 0.00698 0.00000 0.08655 0.08668 1.93408 A20 1.53529 -0.00115 0.00000 -0.00971 -0.00978 1.52550 A21 2.03499 -0.00038 0.00000 -0.00544 -0.00602 2.02897 A22 2.11335 -0.00030 0.00000 -0.00181 -0.00222 2.11113 A23 2.11196 -0.00026 0.00000 -0.00665 -0.00778 2.10418 A24 1.29421 -0.00699 0.00000 -0.08641 -0.08658 1.20764 A25 2.06096 0.00024 0.00000 0.00217 0.00223 2.06319 A26 2.15901 -0.00073 0.00000 -0.00876 -0.00929 2.14972 A27 2.05849 0.00032 0.00000 0.00394 0.00400 2.06250 A28 1.65370 -0.00206 0.00000 -0.02259 -0.02283 1.63087 A29 1.47783 -0.00186 0.00000 -0.01298 -0.01281 1.46502 A30 1.79453 0.00729 0.00000 0.08228 0.08230 1.87683 A31 2.10356 -0.00040 0.00000 -0.00281 -0.00319 2.10037 A32 2.12623 -0.00008 0.00000 -0.00305 -0.00356 2.12267 A33 2.02587 -0.00038 0.00000 -0.00585 -0.00621 2.01966 A34 1.33288 -0.00726 0.00000 -0.08151 -0.08153 1.25135 D1 -1.68841 -0.00168 0.00000 -0.02408 -0.02377 -1.71217 D2 1.69813 0.00218 0.00000 0.02877 0.02893 1.72706 D3 -0.12024 0.00011 0.00000 0.00300 0.00292 -0.11732 D4 0.05609 0.00159 0.00000 0.02966 0.02969 0.08578 D5 3.09319 -0.00030 0.00000 -0.00025 -0.00027 3.09292 D6 2.94213 -0.00243 0.00000 -0.02595 -0.02588 2.91625 D7 -0.30396 -0.00432 0.00000 -0.05587 -0.05585 -0.35980 D8 -1.45346 0.00486 0.00000 0.05717 0.05701 -1.39645 D9 1.58364 0.00296 0.00000 0.02725 0.02705 1.61069 D10 2.26418 -0.00048 0.00000 -0.00980 -0.00965 2.25453 D11 0.24661 0.00031 0.00000 -0.00061 -0.00062 0.24598 D12 -1.91971 -0.00081 0.00000 -0.01182 -0.01150 -1.93121 D13 -1.91985 -0.00080 0.00000 -0.01098 -0.01076 -1.93061 D14 2.26417 -0.00044 0.00000 -0.00896 -0.00892 2.25525 D15 0.24721 0.00029 0.00000 -0.00072 -0.00073 0.24649 D16 -3.12339 -0.00009 0.00000 -0.00223 -0.00217 -3.12556 D17 0.25487 0.00472 0.00000 0.06877 0.06864 0.32351 D18 -1.60930 -0.00299 0.00000 -0.02777 -0.02772 -1.63702 D19 -0.08637 -0.00198 0.00000 -0.03208 -0.03203 -0.11840 D20 -2.99129 0.00283 0.00000 0.03892 0.03878 -2.95252 D21 1.42772 -0.00488 0.00000 -0.05761 -0.05758 1.37014 D22 -1.66542 -0.00329 0.00000 -0.04478 -0.04442 -1.70984 D23 1.70265 0.00131 0.00000 0.02268 0.02268 1.72533 D24 0.02599 0.00003 0.00000 -0.00143 -0.00130 0.02470 D25 2.06988 0.00014 0.00000 0.00336 0.00344 2.07333 D26 -2.09890 0.00005 0.00000 0.00333 0.00328 -2.09562 D27 -0.05481 -0.00014 0.00000 0.00221 0.00196 -0.05285 D28 -2.09801 0.00004 0.00000 0.00361 0.00346 -2.09455 D29 -0.05496 -0.00014 0.00000 0.00223 0.00198 -0.05298 D30 2.06942 0.00016 0.00000 0.00380 0.00379 2.07321 D31 0.02607 0.00003 0.00000 -0.00143 -0.00129 0.02478 D32 1.69483 0.00168 0.00000 0.02499 0.02497 1.71980 D33 -1.67263 -0.00295 0.00000 -0.04274 -0.04241 -1.71504 D34 1.41946 -0.00462 0.00000 -0.05607 -0.05601 1.36345 D35 -1.61549 -0.00274 0.00000 -0.02643 -0.02635 -1.64184 D36 -0.08532 -0.00201 0.00000 -0.03255 -0.03250 -0.11782 D37 -3.12027 -0.00013 0.00000 -0.00292 -0.00284 -3.12311 D38 -2.99089 0.00284 0.00000 0.03873 0.03860 -2.95229 D39 0.25734 0.00472 0.00000 0.06837 0.06826 0.32560 D40 1.58408 0.00309 0.00000 0.02792 0.02773 1.61181 D41 3.09570 -0.00029 0.00000 -0.00052 -0.00055 3.09514 D42 -0.30569 -0.00432 0.00000 -0.05558 -0.05553 -0.36122 D43 -1.45101 0.00497 0.00000 0.05762 0.05748 -1.39353 D44 0.06060 0.00159 0.00000 0.02918 0.02920 0.08980 D45 2.94240 -0.00244 0.00000 -0.02588 -0.02577 2.91663 D46 -0.12047 0.00011 0.00000 0.00296 0.00289 -0.11757 D47 1.69389 0.00259 0.00000 0.03104 0.03113 1.72503 D48 -1.69661 -0.00127 0.00000 -0.02130 -0.02105 -1.71766 Item Value Threshold Converged? Maximum Force 0.012208 0.000450 NO RMS Force 0.003444 0.000300 NO Maximum Displacement 0.104597 0.001800 NO RMS Displacement 0.034776 0.001200 NO Predicted change in Energy=-1.199297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251829 -1.835826 0.400548 2 1 0 1.145583 -1.274580 0.595218 3 1 0 0.307827 -2.873091 0.599823 4 6 0 -0.958589 -1.191795 0.259165 5 1 0 -0.966032 -0.115626 0.269000 6 6 0 -2.131629 -1.847762 -0.046372 7 1 0 -3.051298 -1.307432 -0.162219 8 1 0 -2.218592 -2.893148 0.096752 9 6 0 -1.738924 -2.422570 -2.062840 10 1 0 -2.661938 -2.908463 -2.313841 11 1 0 -1.702434 -1.376412 -2.220745 12 6 0 -0.578460 -3.147120 -1.897627 13 1 0 -0.642147 -4.221304 -1.917449 14 6 0 0.626810 -2.572866 -1.554722 15 1 0 1.493615 -3.185491 -1.396129 16 1 0 0.814355 -1.543099 -1.708734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073168 0.000000 3 H 1.057717 1.804743 0.000000 4 C 1.378361 2.132446 2.132280 0.000000 5 H 2.111772 2.430743 3.055450 1.076239 0.000000 6 C 2.425026 3.388258 2.723934 1.378284 2.111485 7 H 3.392131 4.264809 3.783612 2.137841 2.440222 8 H 2.704293 3.766418 2.576097 2.123343 3.051753 9 C 3.221125 4.086996 3.388501 2.741429 3.369989 10 H 4.124136 5.062550 4.160553 3.531106 4.164985 11 H 3.301724 4.006397 3.773169 2.595639 2.886295 12 C 2.773172 3.562725 2.664180 2.935906 3.746257 13 H 3.444242 4.265285 3.009450 3.743756 4.662837 14 C 2.122951 2.564550 2.198625 2.776874 3.449802 15 H 2.567426 2.781756 2.342544 3.567650 4.271602 16 H 2.202543 2.343077 2.711989 2.671960 3.019750 6 7 8 9 10 6 C 0.000000 7 H 1.072925 0.000000 8 H 1.058715 1.809685 0.000000 9 C 2.133252 2.564803 2.261716 0.000000 10 H 2.558853 2.710051 2.451071 1.072869 0.000000 11 H 2.265894 2.462056 2.817392 1.058636 1.810109 12 C 2.743685 3.537092 2.594626 1.378022 2.138007 13 H 3.369449 4.168391 2.882044 2.111754 2.441359 14 C 3.226434 4.131448 3.305489 2.424350 3.391865 15 H 4.093135 5.070096 4.011812 3.387604 4.264688 16 H 3.396334 4.170194 3.779044 2.723618 3.783515 11 12 13 14 15 11 H 0.000000 12 C 2.122057 0.000000 13 H 3.051164 1.076253 0.000000 14 C 2.701937 1.378414 2.111675 0.000000 15 H 3.763972 2.132245 2.430260 1.073225 0.000000 16 H 2.573745 2.132720 3.055772 1.057976 1.804596 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 1.020964 1.228963 -0.225676 2 1 0 1.337571 2.131596 0.260847 3 1 0 0.617759 1.347063 -1.196368 4 6 0 1.449533 0.002259 0.234112 5 1 0 2.038543 -0.025717 1.134431 6 6 0 1.036088 -1.194538 -0.310321 7 1 0 1.382220 -2.129409 0.086387 8 1 0 0.605551 -1.227744 -1.276971 9 6 0 -1.004385 -1.217465 0.311539 10 1 0 -1.322158 -2.162013 -0.085826 11 1 0 -0.577369 -1.236707 1.280042 12 6 0 -1.448438 -0.032959 -0.235002 13 1 0 -2.032966 -0.076661 -1.137630 14 6 0 -1.053410 1.204851 0.225222 15 1 0 -1.394486 2.098438 -0.261586 16 1 0 -0.656780 1.334487 1.197432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6283866 3.8191681 2.3610815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2324862521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599250990 A.U. after 12 cycles Convg = 0.2047D-08 -V/T = 2.0011 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 -0.000914903 -0.007276360 -0.007576807 2 1 -0.000002495 0.000096787 0.001353623 3 1 -0.003044073 -0.005620265 0.020094924 4 6 -0.001309001 0.003024066 0.015678275 5 1 0.000889995 -0.000023427 -0.004341085 6 6 0.003734244 -0.007166502 -0.013231772 7 1 -0.000355989 0.000302715 0.001592410 8 1 -0.005277263 -0.005821347 0.016904092 9 6 -0.001683104 0.007113855 0.013542091 10 1 0.000341571 -0.000303655 -0.001950567 11 1 0.001797966 0.005993620 -0.017376485 12 6 0.004727829 -0.003251595 -0.014973661 13 1 -0.000880309 0.000047422 0.004288977 14 6 -0.003574573 0.007548923 0.006376094 15 1 0.000459581 -0.000085992 -0.000981275 16 1 0.005090526 0.005421754 -0.019398833 ------------------------------------------------------------------- Cartesian Forces: Max 0.020094924 RMS 0.007673128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010385987 RMS 0.002933254 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05455 0.00711 0.00847 0.01110 0.01245 Eigenvalues --- 0.01292 0.01548 0.01774 0.02275 0.02376 Eigenvalues --- 0.02553 0.02680 0.02813 0.03080 0.03373 Eigenvalues --- 0.03636 0.04352 0.04786 0.06451 0.06892 Eigenvalues --- 0.07578 0.07771 0.08084 0.09374 0.14452 Eigenvalues --- 0.14738 0.14972 0.16869 0.23178 0.28314 Eigenvalues --- 0.29526 0.35222 0.38162 0.38674 0.39066 Eigenvalues --- 0.40270 0.40340 0.40370 0.40401 0.44696 Eigenvalues --- 0.46830 0.54291 Eigenvectors required to have negative eigenvalues: A19 A16 A17 A24 A30 1 0.21084 0.21004 -0.20960 -0.20926 -0.20583 A7 A34 A5 D47 D2 1 0.20372 0.20372 -0.20349 -0.17740 -0.16501 RFO step: Lambda0=5.496491962D-05 Lambda=-2.31710874D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.03259405 RMS(Int)= 0.00100059 Iteration 2 RMS(Cart)= 0.00096518 RMS(Int)= 0.00034456 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00034456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02799 0.00029 0.00000 0.00086 0.00086 2.02886 R2 1.99880 0.00180 0.00000 0.00565 0.00572 2.00452 R3 2.60472 0.00013 0.00000 0.00329 0.00333 2.60805 R4 4.16220 0.01020 0.00000 0.10339 0.10337 4.26557 R5 4.15480 0.01039 0.00000 0.10471 0.10469 4.25948 R6 2.03380 -0.00007 0.00000 -0.00051 -0.00051 2.03328 R7 2.60458 0.00170 0.00000 0.00351 0.00346 2.60804 R8 2.02753 0.00029 0.00000 0.00110 0.00110 2.02863 R9 2.00068 0.00205 0.00000 0.00832 0.00827 2.00896 R10 4.28192 0.00695 0.00000 0.07332 0.07333 4.35525 R11 4.27402 0.00707 0.00000 0.07518 0.07520 4.34922 R12 2.02743 0.00030 0.00000 0.00116 0.00116 2.02859 R13 2.00053 0.00210 0.00000 0.00845 0.00838 2.00892 R14 2.60408 0.00177 0.00000 0.00383 0.00378 2.60787 R15 2.03382 -0.00007 0.00000 -0.00054 -0.00054 2.03329 R16 2.60483 0.00019 0.00000 0.00353 0.00358 2.60840 R17 2.02810 0.00028 0.00000 0.00083 0.00083 2.02893 R18 1.99928 0.00175 0.00000 0.00537 0.00543 2.00472 A1 2.02039 -0.00045 0.00000 -0.00827 -0.00910 2.01129 A2 2.10086 -0.00061 0.00000 -0.00399 -0.00458 2.09628 A3 1.46209 -0.00084 0.00000 -0.00675 -0.00660 1.45550 A4 2.12237 0.00007 0.00000 -0.00708 -0.00804 2.11433 A5 1.87259 0.00582 0.00000 0.09006 0.09012 1.96272 A6 1.63479 -0.00178 0.00000 -0.01889 -0.01908 1.61571 A7 1.25470 -0.00579 0.00000 -0.08840 -0.08848 1.16623 A8 2.06275 0.00035 0.00000 0.00375 0.00367 2.06643 A9 2.15047 -0.00107 0.00000 -0.01280 -0.01352 2.13695 A10 2.06240 0.00046 0.00000 0.00399 0.00389 2.06629 A11 2.11037 -0.00046 0.00000 -0.00332 -0.00380 2.10657 A12 2.10584 -0.00041 0.00000 -0.00958 -0.01093 2.09491 A13 1.52329 -0.00041 0.00000 -0.00087 -0.00091 1.52238 A14 2.02801 -0.00036 0.00000 -0.00709 -0.00785 2.02017 A15 1.52477 -0.00144 0.00000 -0.00780 -0.00783 1.51694 A16 1.92910 0.00599 0.00000 0.07619 0.07637 2.00547 A17 1.21115 -0.00598 0.00000 -0.07619 -0.07635 1.13480 A18 1.51747 -0.00113 0.00000 -0.00605 -0.00606 1.51141 A19 1.93408 0.00591 0.00000 0.07523 0.07537 2.00945 A20 1.52550 -0.00064 0.00000 -0.00196 -0.00200 1.52350 A21 2.02897 -0.00041 0.00000 -0.00754 -0.00834 2.02063 A22 2.11113 -0.00048 0.00000 -0.00360 -0.00407 2.10706 A23 2.10418 -0.00035 0.00000 -0.00875 -0.01005 2.09413 A24 1.20764 -0.00592 0.00000 -0.07532 -0.07550 1.13213 A25 2.06319 0.00043 0.00000 0.00372 0.00361 2.06681 A26 2.14972 -0.00107 0.00000 -0.01252 -0.01322 2.13649 A27 2.06250 0.00038 0.00000 0.00365 0.00356 2.06606 A28 1.63087 -0.00153 0.00000 -0.01821 -0.01841 1.61246 A29 1.46502 -0.00105 0.00000 -0.00819 -0.00804 1.45698 A30 1.87683 0.00574 0.00000 0.08962 0.08967 1.96651 A31 2.10037 -0.00059 0.00000 -0.00415 -0.00473 2.09564 A32 2.12267 0.00002 0.00000 -0.00700 -0.00797 2.11470 A33 2.01966 -0.00042 0.00000 -0.00808 -0.00884 2.01083 A34 1.25135 -0.00569 0.00000 -0.08770 -0.08782 1.16353 D1 -1.71217 -0.00156 0.00000 -0.02650 -0.02617 -1.73835 D2 1.72706 0.00218 0.00000 0.04501 0.04493 1.77199 D3 -0.11732 0.00018 0.00000 0.00718 0.00700 -0.11032 D4 0.08578 0.00187 0.00000 0.04265 0.04261 0.12839 D5 3.09292 -0.00037 0.00000 -0.00175 -0.00181 3.09110 D6 2.91625 -0.00201 0.00000 -0.03284 -0.03270 2.88355 D7 -0.35980 -0.00424 0.00000 -0.07724 -0.07712 -0.43692 D8 -1.39645 0.00389 0.00000 0.06152 0.06131 -1.33514 D9 1.61069 0.00165 0.00000 0.01712 0.01688 1.62757 D10 2.25453 -0.00054 0.00000 -0.01798 -0.01766 2.23686 D11 0.24598 0.00003 0.00000 -0.00961 -0.00960 0.23638 D12 -1.93121 -0.00101 0.00000 -0.02038 -0.02038 -1.95159 D13 -1.93061 -0.00103 0.00000 -0.02049 -0.02052 -1.95113 D14 2.25525 -0.00056 0.00000 -0.01785 -0.01760 2.23765 D15 0.24649 0.00002 0.00000 -0.00968 -0.00966 0.23683 D16 -3.12556 -0.00016 0.00000 -0.00158 -0.00151 -3.12707 D17 0.32351 0.00467 0.00000 0.07648 0.07629 0.39980 D18 -1.63702 -0.00205 0.00000 -0.01091 -0.01082 -1.64784 D19 -0.11840 -0.00240 0.00000 -0.04599 -0.04594 -0.16434 D20 -2.95252 0.00243 0.00000 0.03207 0.03185 -2.92067 D21 1.37014 -0.00429 0.00000 -0.05532 -0.05526 1.31488 D22 -1.70984 -0.00316 0.00000 -0.04363 -0.04325 -1.75309 D23 1.72533 0.00146 0.00000 0.03023 0.03012 1.75545 D24 0.02470 0.00009 0.00000 0.00118 0.00127 0.02596 D25 2.07333 0.00022 0.00000 -0.00052 -0.00034 2.07298 D26 -2.09562 -0.00010 0.00000 -0.00314 -0.00341 -2.09903 D27 -0.05285 -0.00022 0.00000 -0.00324 -0.00345 -0.05631 D28 -2.09455 -0.00012 0.00000 -0.00273 -0.00307 -2.09762 D29 -0.05298 -0.00022 0.00000 -0.00323 -0.00344 -0.05642 D30 2.07321 0.00021 0.00000 0.00019 0.00030 2.07351 D31 0.02478 0.00009 0.00000 0.00119 0.00127 0.02605 D32 1.71980 0.00177 0.00000 0.03153 0.03138 1.75118 D33 -1.71504 -0.00287 0.00000 -0.04203 -0.04170 -1.75674 D34 1.36345 -0.00409 0.00000 -0.05427 -0.05419 1.30925 D35 -1.64184 -0.00184 0.00000 -0.00966 -0.00957 -1.65141 D36 -0.11782 -0.00242 0.00000 -0.04636 -0.04631 -0.16413 D37 -3.12311 -0.00018 0.00000 -0.00175 -0.00169 -3.12480 D38 -2.95229 0.00241 0.00000 0.03140 0.03120 -2.92109 D39 0.32560 0.00466 0.00000 0.07601 0.07583 0.40143 D40 1.61181 0.00171 0.00000 0.01701 0.01678 1.62859 D41 3.09514 -0.00040 0.00000 -0.00312 -0.00317 3.09197 D42 -0.36122 -0.00423 0.00000 -0.07730 -0.07716 -0.43838 D43 -1.39353 0.00396 0.00000 0.06160 0.06138 -1.33214 D44 0.08980 0.00185 0.00000 0.04146 0.04143 0.13123 D45 2.91663 -0.00199 0.00000 -0.03272 -0.03256 2.88407 D46 -0.11757 0.00018 0.00000 0.00713 0.00697 -0.11061 D47 1.72503 0.00241 0.00000 0.04556 0.04550 1.77052 D48 -1.71766 -0.00129 0.00000 -0.02473 -0.02442 -1.74208 Item Value Threshold Converged? Maximum Force 0.010386 0.000450 NO RMS Force 0.002933 0.000300 NO Maximum Displacement 0.108491 0.001800 NO RMS Displacement 0.033048 0.001200 NO Predicted change in Energy=-1.016200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249214 -1.872820 0.389908 2 1 0 1.147407 -1.318909 0.587655 3 1 0 0.283962 -2.899793 0.653152 4 6 0 -0.954446 -1.212513 0.248728 5 1 0 -0.947926 -0.136912 0.221457 6 6 0 -2.127181 -1.869743 -0.063450 7 1 0 -3.045701 -1.326389 -0.179655 8 1 0 -2.227629 -2.907158 0.145951 9 6 0 -1.740958 -2.400653 -2.045749 10 1 0 -2.662845 -2.890080 -2.296656 11 1 0 -1.693027 -1.362459 -2.269311 12 6 0 -0.577954 -3.126319 -1.886691 13 1 0 -0.643010 -4.200144 -1.867217 14 6 0 0.621926 -2.535502 -1.545414 15 1 0 1.494000 -3.141360 -1.386735 16 1 0 0.814143 -1.515828 -1.766145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073626 0.000000 3 H 1.060745 1.802504 0.000000 4 C 1.380121 2.131661 2.131696 0.000000 5 H 2.115395 2.433442 3.055719 1.075967 0.000000 6 C 2.419255 3.383827 2.718112 1.380113 2.115305 7 H 3.388134 4.262743 3.775689 2.137715 2.444669 8 H 2.695204 3.756129 2.562303 2.122116 3.052475 9 C 3.189329 4.055569 3.410793 2.700908 3.300553 10 H 4.090541 5.030492 4.169548 3.494544 4.106309 11 H 3.332298 4.028923 3.848723 2.628404 2.874207 12 C 2.727337 3.516532 2.691656 2.892130 3.676645 13 H 3.362605 4.187303 2.983697 3.674256 4.578798 14 C 2.079310 2.511217 2.254022 2.730237 3.367417 15 H 2.512995 2.709183 2.384047 3.519954 4.192373 16 H 2.257244 2.385418 2.837154 2.698077 2.992801 6 7 8 9 10 6 C 0.000000 7 H 1.073506 0.000000 8 H 1.063094 1.809445 0.000000 9 C 2.088192 2.517679 2.301510 0.000000 10 H 2.513012 2.659587 2.481136 1.073484 0.000000 11 H 2.304701 2.489516 2.916399 1.063073 1.809674 12 C 2.702461 3.499071 2.626993 1.380024 2.137908 13 H 3.299562 4.108438 2.869788 2.115545 2.445490 14 C 3.193280 4.096186 3.334488 2.419037 3.388187 15 H 4.059685 5.035876 4.031687 3.383474 4.262682 16 H 3.416989 4.177468 3.852829 2.718388 3.776170 11 12 13 14 15 11 H 0.000000 12 C 2.121553 0.000000 13 H 3.052322 1.075970 0.000000 14 C 2.694265 1.380307 2.115337 0.000000 15 H 3.755073 2.131473 2.432837 1.073665 0.000000 16 H 2.561758 2.132170 3.055988 1.060851 1.802363 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 0.996421 1.225826 -0.232488 2 1 0 1.301204 2.133609 0.253012 3 1 0 0.673847 1.336410 -1.236927 4 6 0 1.424675 0.005530 0.249392 5 1 0 1.963038 -0.016498 1.180727 6 6 0 1.016096 -1.192382 -0.300865 7 1 0 1.356451 -2.126198 0.104797 8 1 0 0.665642 -1.225003 -1.304003 9 6 0 -0.983089 -1.217103 0.301789 10 1 0 -1.294644 -2.160505 -0.104775 11 1 0 -0.635290 -1.238803 1.306124 12 6 0 -1.423769 -0.031449 -0.250019 13 1 0 -1.957942 -0.068319 -1.183299 14 6 0 -1.030116 1.200479 0.232308 15 1 0 -1.359876 2.099063 -0.254067 16 1 0 -0.713740 1.320839 1.237706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6154486 3.9340886 2.4165221 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2748702500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.608991342 A.U. after 12 cycles Convg = 0.5754D-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 0.000817398 -0.005740141 -0.008160546 2 1 -0.000087569 0.000314303 0.001848426 3 1 -0.002667227 -0.004416558 0.015220934 4 6 -0.002177487 0.003776444 0.015064423 5 1 0.000785112 -0.000162066 -0.003927576 6 6 0.003253057 -0.006049017 -0.010697067 7 1 -0.000270169 0.000397369 0.001593776 8 1 -0.004372353 -0.003395026 0.012332526 9 6 -0.001109359 0.005930153 0.011060227 10 1 0.000418343 -0.000418953 -0.001852349 11 1 0.000828344 0.003536327 -0.012870217 12 6 0.003662100 -0.003751847 -0.014731516 13 1 -0.000808558 0.000175593 0.003864082 14 6 -0.002407032 0.005727400 0.007638456 15 1 0.000591688 -0.000295913 -0.001557890 16 1 0.003543710 0.004371931 -0.014825688 ------------------------------------------------------------------- Cartesian Forces: Max 0.015220934 RMS 0.006330958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007810465 RMS 0.002207556 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05440 0.00706 0.01080 0.01097 0.01233 Eigenvalues --- 0.01403 0.01545 0.01786 0.02273 0.02339 Eigenvalues --- 0.02525 0.02620 0.02793 0.03100 0.03513 Eigenvalues --- 0.03555 0.04336 0.04632 0.06267 0.06895 Eigenvalues --- 0.07437 0.07558 0.07863 0.09106 0.14275 Eigenvalues --- 0.14610 0.14854 0.16682 0.22133 0.27480 Eigenvalues --- 0.29405 0.35099 0.38257 0.38661 0.39062 Eigenvalues --- 0.40269 0.40339 0.40369 0.40399 0.44608 Eigenvalues --- 0.46793 0.54382 Eigenvectors required to have negative eigenvalues: A30 A19 A16 A17 A24 1 -0.20798 0.20753 0.20682 -0.20630 -0.20606 A34 A7 A5 D47 D2 1 0.20601 0.20585 -0.20554 -0.18155 -0.16948 RFO step: Lambda0=1.891663562D-06 Lambda=-1.45374202D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.03062238 RMS(Int)= 0.00115164 Iteration 2 RMS(Cart)= 0.00095572 RMS(Int)= 0.00052693 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00052693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02886 0.00043 0.00000 0.00164 0.00164 2.03050 R2 2.00452 0.00234 0.00000 0.00901 0.00907 2.01359 R3 2.60805 0.00118 0.00000 0.00407 0.00413 2.61218 R4 4.26557 0.00766 0.00000 0.11270 0.11269 4.37826 R5 4.25948 0.00781 0.00000 0.11430 0.11424 4.37373 R6 2.03328 -0.00006 0.00000 -0.00072 -0.00072 2.03257 R7 2.60804 0.00178 0.00000 0.00786 0.00781 2.61585 R8 2.02863 0.00026 0.00000 0.00141 0.00141 2.03005 R9 2.00896 0.00159 0.00000 0.00854 0.00850 2.01745 R10 4.35525 0.00534 0.00000 0.07478 0.07482 4.43008 R11 4.34922 0.00545 0.00000 0.07730 0.07733 4.42655 R12 2.02859 0.00026 0.00000 0.00143 0.00143 2.03002 R13 2.00892 0.00159 0.00000 0.00844 0.00837 2.01728 R14 2.60787 0.00172 0.00000 0.00781 0.00775 2.61562 R15 2.03329 -0.00006 0.00000 -0.00068 -0.00068 2.03261 R16 2.60840 0.00112 0.00000 0.00373 0.00377 2.61217 R17 2.02893 0.00042 0.00000 0.00157 0.00157 2.03050 R18 2.00472 0.00236 0.00000 0.00912 0.00916 2.01388 A1 2.01129 -0.00031 0.00000 -0.01067 -0.01219 1.99910 A2 2.09628 -0.00069 0.00000 -0.00542 -0.00626 2.09002 A3 1.45550 -0.00021 0.00000 0.00993 0.00990 1.46540 A4 2.11433 -0.00012 0.00000 -0.01365 -0.01497 2.09936 A5 1.96272 0.00411 0.00000 0.08344 0.08354 2.04626 A6 1.61571 -0.00100 0.00000 -0.01287 -0.01270 1.60301 A7 1.16623 -0.00405 0.00000 -0.08079 -0.08101 1.08522 A8 2.06643 0.00036 0.00000 0.00456 0.00414 2.07057 A9 2.13695 -0.00116 0.00000 -0.01733 -0.01841 2.11854 A10 2.06629 0.00044 0.00000 0.00273 0.00229 2.06858 A11 2.10657 -0.00063 0.00000 -0.00747 -0.00820 2.09837 A12 2.09491 -0.00023 0.00000 -0.01197 -0.01389 2.08102 A13 1.52238 0.00009 0.00000 0.00964 0.00960 1.53199 A14 2.02017 -0.00039 0.00000 -0.01024 -0.01126 2.00891 A15 1.51694 -0.00074 0.00000 -0.00560 -0.00559 1.51135 A16 2.00547 0.00389 0.00000 0.07474 0.07495 2.08042 A17 1.13480 -0.00389 0.00000 -0.07474 -0.07492 1.05988 A18 1.51141 -0.00051 0.00000 -0.00299 -0.00296 1.50844 A19 2.00945 0.00382 0.00000 0.07335 0.07351 2.08296 A20 1.52350 -0.00005 0.00000 0.00928 0.00927 1.53277 A21 2.02063 -0.00042 0.00000 -0.01062 -0.01171 2.00892 A22 2.10706 -0.00064 0.00000 -0.00772 -0.00848 2.09858 A23 2.09413 -0.00020 0.00000 -0.01163 -0.01353 2.08061 A24 1.13213 -0.00384 0.00000 -0.07361 -0.07382 1.05831 A25 2.06681 0.00040 0.00000 0.00248 0.00206 2.06887 A26 2.13649 -0.00113 0.00000 -0.01690 -0.01800 2.11850 A27 2.06606 0.00037 0.00000 0.00437 0.00396 2.07002 A28 1.61246 -0.00077 0.00000 -0.01176 -0.01157 1.60088 A29 1.45698 -0.00036 0.00000 0.00927 0.00922 1.46620 A30 1.96651 0.00402 0.00000 0.08258 0.08267 2.04918 A31 2.09564 -0.00066 0.00000 -0.00524 -0.00608 2.08956 A32 2.11470 -0.00019 0.00000 -0.01454 -0.01585 2.09885 A33 2.01083 -0.00028 0.00000 -0.00997 -0.01145 1.99937 A34 1.16353 -0.00398 0.00000 -0.08006 -0.08031 1.08322 D1 -1.73835 -0.00148 0.00000 -0.03752 -0.03711 -1.77546 D2 1.77199 0.00192 0.00000 0.04937 0.04902 1.82101 D3 -0.11032 0.00017 0.00000 0.01096 0.01083 -0.09948 D4 0.12839 0.00212 0.00000 0.06701 0.06690 0.19529 D5 3.09110 -0.00019 0.00000 0.00158 0.00148 3.09258 D6 2.88355 -0.00136 0.00000 -0.02526 -0.02504 2.85851 D7 -0.43692 -0.00367 0.00000 -0.09069 -0.09046 -0.52738 D8 -1.33514 0.00293 0.00000 0.06288 0.06264 -1.27250 D9 1.62757 0.00062 0.00000 -0.00255 -0.00278 1.62479 D10 2.23686 -0.00039 0.00000 -0.02089 -0.02018 2.21669 D11 0.23638 -0.00022 0.00000 -0.01848 -0.01874 0.21764 D12 -1.95159 -0.00097 0.00000 -0.02510 -0.02532 -1.97691 D13 -1.95113 -0.00099 0.00000 -0.02438 -0.02464 -1.97577 D14 2.23765 -0.00042 0.00000 -0.02021 -0.01955 2.21810 D15 0.23683 -0.00023 0.00000 -0.01860 -0.01885 0.21797 D16 -3.12707 0.00009 0.00000 0.00495 0.00500 -3.12207 D17 0.39980 0.00392 0.00000 0.09631 0.09592 0.49572 D18 -1.64784 -0.00066 0.00000 0.00497 0.00501 -1.64283 D19 -0.16434 -0.00222 0.00000 -0.06029 -0.06016 -0.22450 D20 -2.92067 0.00161 0.00000 0.03107 0.03076 -2.88990 D21 1.31488 -0.00297 0.00000 -0.06027 -0.06015 1.25473 D22 -1.75309 -0.00249 0.00000 -0.05399 -0.05362 -1.80671 D23 1.75545 0.00121 0.00000 0.03240 0.03212 1.78757 D24 0.02596 0.00016 0.00000 0.00289 0.00305 0.02902 D25 2.07298 0.00032 0.00000 0.00189 0.00234 2.07532 D26 -2.09903 -0.00026 0.00000 -0.00600 -0.00632 -2.10534 D27 -0.05631 -0.00038 0.00000 -0.00702 -0.00746 -0.06376 D28 -2.09762 -0.00030 0.00000 -0.00625 -0.00664 -2.10426 D29 -0.05642 -0.00037 0.00000 -0.00700 -0.00743 -0.06385 D30 2.07351 0.00028 0.00000 0.00215 0.00253 2.07604 D31 0.02605 0.00016 0.00000 0.00289 0.00304 0.02909 D32 1.75118 0.00144 0.00000 0.03453 0.03421 1.78539 D33 -1.75674 -0.00230 0.00000 -0.05287 -0.05252 -1.80926 D34 1.30925 -0.00281 0.00000 -0.05858 -0.05843 1.25082 D35 -1.65141 -0.00051 0.00000 0.00607 0.00613 -1.64528 D36 -0.16413 -0.00225 0.00000 -0.06148 -0.06134 -0.22548 D37 -3.12480 0.00004 0.00000 0.00316 0.00322 -3.12158 D38 -2.92109 0.00163 0.00000 0.03096 0.03067 -2.89042 D39 0.40143 0.00392 0.00000 0.09561 0.09524 0.49667 D40 1.62859 0.00067 0.00000 -0.00287 -0.00309 1.62550 D41 3.09197 -0.00017 0.00000 0.00115 0.00105 3.09302 D42 -0.43838 -0.00364 0.00000 -0.09041 -0.09015 -0.52853 D43 -1.33214 0.00296 0.00000 0.06194 0.06171 -1.27044 D44 0.13123 0.00212 0.00000 0.06596 0.06585 0.19708 D45 2.88407 -0.00135 0.00000 -0.02560 -0.02535 2.85872 D46 -0.11061 0.00018 0.00000 0.01100 0.01088 -0.09973 D47 1.77052 0.00213 0.00000 0.04968 0.04927 1.81980 D48 -1.74208 -0.00127 0.00000 -0.03664 -0.03627 -1.77835 Item Value Threshold Converged? Maximum Force 0.007810 0.000450 NO RMS Force 0.002208 0.000300 NO Maximum Displacement 0.114169 0.001800 NO RMS Displacement 0.030947 0.001200 NO Predicted change in Energy=-7.437546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245937 -1.905525 0.382853 2 1 0 1.146774 -1.359824 0.595560 3 1 0 0.255919 -2.920168 0.708106 4 6 0 -0.951476 -1.227743 0.250274 5 1 0 -0.931438 -0.154532 0.181666 6 6 0 -2.121611 -1.889422 -0.080036 7 1 0 -3.038437 -1.341666 -0.195854 8 1 0 -2.237929 -2.913474 0.198418 9 6 0 -1.741687 -2.381160 -2.028095 10 1 0 -2.661431 -2.875330 -2.280808 11 1 0 -1.683172 -1.356117 -2.320366 12 6 0 -0.574130 -3.111031 -1.887010 13 1 0 -0.642342 -4.182709 -1.825409 14 6 0 0.617482 -2.502699 -1.539514 15 1 0 1.498151 -3.100703 -1.393396 16 1 0 0.809366 -1.494482 -1.826561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074495 0.000000 3 H 1.065546 1.800267 0.000000 4 C 1.382304 2.130568 2.128783 0.000000 5 H 2.119591 2.437827 3.055437 1.075588 0.000000 6 C 2.412429 3.379238 2.708552 1.384248 2.120106 7 H 3.382301 4.259420 3.763189 2.137152 2.447704 8 H 2.686926 3.745366 2.545409 2.121165 3.052698 9 C 3.160625 4.033596 3.430416 2.673157 3.239972 10 H 4.060592 5.007262 4.176907 3.470572 4.057019 11 H 3.366111 4.063401 3.921475 2.675827 2.875600 12 C 2.697783 3.491617 2.731307 2.873525 3.626014 13 H 3.294089 4.126827 2.969778 3.624341 4.509783 14 C 2.046987 2.478882 2.314477 2.700090 3.297803 15 H 2.480232 2.666472 2.447866 3.494324 4.130817 16 H 2.316876 2.449213 2.960307 2.735864 2.976380 6 7 8 9 10 6 C 0.000000 7 H 1.074254 0.000000 8 H 1.067590 1.807441 0.000000 9 C 2.044769 2.473704 2.342429 0.000000 10 H 2.471197 2.615586 2.515426 1.074243 0.000000 11 H 2.344295 2.520020 3.012870 1.067501 1.807363 12 C 2.674356 3.473251 2.675120 1.384127 2.137161 13 H 3.239402 4.058109 2.872757 2.120194 2.448133 14 C 3.163671 4.064378 3.367865 2.412294 3.382254 15 H 4.036681 5.010883 4.065369 3.378925 4.259157 16 H 3.434669 4.181883 3.924294 2.708262 3.762913 11 12 13 14 15 11 H 0.000000 12 C 2.120730 0.000000 13 H 3.052529 1.075612 0.000000 14 C 2.686519 1.382302 2.119275 0.000000 15 H 3.744818 2.130284 2.437023 1.074494 0.000000 16 H 2.544746 2.128602 3.055163 1.065700 1.800556 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 0.978974 1.221375 -0.237447 2 1 0 1.282315 2.134792 0.240249 3 1 0 0.739121 1.320892 -1.270867 4 6 0 1.412562 0.008341 0.263864 5 1 0 1.894031 -0.009518 1.225508 6 6 0 0.996706 -1.190428 -0.289453 7 1 0 1.331160 -2.122821 0.126244 8 1 0 0.733908 -1.223964 -1.323648 9 6 0 -0.964108 -1.214986 0.289930 10 1 0 -1.272016 -2.156351 -0.126028 11 1 0 -0.702702 -1.240871 1.324606 12 6 0 -1.411793 -0.028245 -0.264173 13 1 0 -1.890252 -0.058983 -1.227020 14 6 0 -1.012027 1.196259 0.237362 15 1 0 -1.340145 2.100708 -0.241018 16 1 0 -0.777308 1.302225 1.271477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6118737 4.0096743 2.4572909 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9276434931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.616013467 A.U. after 12 cycles Convg = 0.1963D-08 -V/T = 2.0013 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 0.001458003 -0.002909686 -0.004501985 2 1 -0.000086251 0.000423243 0.001293313 3 1 -0.001760308 -0.002942093 0.008529568 4 6 -0.001795783 0.003032471 0.010740621 5 1 0.000670862 -0.000169539 -0.002904690 6 6 0.002210633 -0.003522986 -0.007555117 7 1 -0.000277213 0.000465688 0.001543681 8 1 -0.003131006 -0.001821898 0.006795150 9 6 -0.000973974 0.003404647 0.007695588 10 1 0.000351962 -0.000494660 -0.001668427 11 1 -0.000190696 0.002019661 -0.007370169 12 6 0.002312133 -0.003166085 -0.010594371 13 1 -0.000538042 0.000172036 0.002884018 14 6 -0.000491156 0.003006354 0.004535673 15 1 0.000410510 -0.000378765 -0.001101973 16 1 0.001830326 0.002881612 -0.008320878 ------------------------------------------------------------------- Cartesian Forces: Max 0.010740621 RMS 0.004010772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004774721 RMS 0.001326559 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05416 0.00695 0.01080 0.01179 0.01218 Eigenvalues --- 0.01538 0.01574 0.01884 0.02246 0.02316 Eigenvalues --- 0.02484 0.02553 0.02763 0.02982 0.03401 Eigenvalues --- 0.03667 0.04356 0.04462 0.06055 0.06780 Eigenvalues --- 0.07277 0.07385 0.07610 0.08802 0.14077 Eigenvalues --- 0.14366 0.14629 0.16426 0.21151 0.26610 Eigenvalues --- 0.29251 0.34924 0.38358 0.38649 0.39058 Eigenvalues --- 0.40267 0.40337 0.40366 0.40399 0.44552 Eigenvalues --- 0.46751 0.54521 Eigenvectors required to have negative eigenvalues: A19 A16 A17 A24 A30 1 0.20884 0.20826 -0.20758 -0.20746 -0.20596 A34 A7 A5 D47 D2 1 0.20426 0.20388 -0.20339 -0.18130 -0.16965 RFO step: Lambda0=6.025858175D-06 Lambda=-5.81498016D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.03318840 RMS(Int)= 0.00138581 Iteration 2 RMS(Cart)= 0.00118527 RMS(Int)= 0.00074697 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00074697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 0.00040 0.00000 0.00233 0.00233 2.03283 R2 2.01359 0.00212 0.00000 0.01270 0.01280 2.02639 R3 2.61218 0.00153 0.00000 0.00914 0.00922 2.62139 R4 4.37826 0.00466 0.00000 0.12112 0.12113 4.49939 R5 4.37373 0.00477 0.00000 0.12580 0.12576 4.49949 R6 2.03257 0.00003 0.00000 -0.00028 -0.00028 2.03228 R7 2.61585 0.00192 0.00000 0.00842 0.00834 2.62419 R8 2.03005 0.00031 0.00000 0.00238 0.00238 2.03243 R9 2.01745 0.00147 0.00000 0.01182 0.01177 2.02922 R10 4.43008 0.00298 0.00000 0.07134 0.07139 4.50147 R11 4.42655 0.00302 0.00000 0.07464 0.07463 4.50118 R12 2.03002 0.00032 0.00000 0.00246 0.00246 2.03248 R13 2.01728 0.00152 0.00000 0.01252 0.01242 2.02970 R14 2.61562 0.00191 0.00000 0.00879 0.00871 2.62433 R15 2.03261 0.00003 0.00000 -0.00029 -0.00029 2.03232 R16 2.61217 0.00165 0.00000 0.00937 0.00945 2.62163 R17 2.03050 0.00040 0.00000 0.00232 0.00232 2.03282 R18 2.01388 0.00209 0.00000 0.01165 0.01169 2.02557 A1 1.99910 -0.00009 0.00000 -0.01067 -0.01258 1.98651 A2 2.09002 -0.00056 0.00000 -0.01224 -0.01324 2.07678 A3 1.46540 0.00010 0.00000 0.01663 0.01640 1.48180 A4 2.09936 -0.00014 0.00000 -0.01607 -0.01729 2.08208 A5 2.04626 0.00190 0.00000 0.08110 0.08110 2.12735 A6 1.60301 -0.00040 0.00000 -0.01354 -0.01325 1.58976 A7 1.08522 -0.00186 0.00000 -0.07767 -0.07789 1.00732 A8 2.07057 0.00004 0.00000 -0.00105 -0.00212 2.06845 A9 2.11854 -0.00067 0.00000 -0.01612 -0.01773 2.10081 A10 2.06858 0.00025 0.00000 -0.00197 -0.00307 2.06551 A11 2.09837 -0.00053 0.00000 -0.01355 -0.01497 2.08339 A12 2.08102 -0.00025 0.00000 -0.01666 -0.01946 2.06157 A13 1.53199 0.00048 0.00000 0.03191 0.03168 1.56367 A14 2.00891 -0.00028 0.00000 -0.01635 -0.01799 1.99092 A15 1.51135 -0.00016 0.00000 0.00174 0.00218 1.51353 A16 2.08042 0.00185 0.00000 0.06457 0.06480 2.14522 A17 1.05988 -0.00184 0.00000 -0.06496 -0.06540 0.99448 A18 1.50844 -0.00002 0.00000 0.00348 0.00394 1.51238 A19 2.08296 0.00179 0.00000 0.06203 0.06219 2.14515 A20 1.53277 0.00037 0.00000 0.03085 0.03062 1.56339 A21 2.00892 -0.00030 0.00000 -0.01660 -0.01819 1.99073 A22 2.09858 -0.00053 0.00000 -0.01383 -0.01522 2.08336 A23 2.08061 -0.00022 0.00000 -0.01538 -0.01805 2.06256 A24 1.05831 -0.00182 0.00000 -0.06349 -0.06394 0.99437 A25 2.06887 0.00024 0.00000 -0.00228 -0.00337 2.06550 A26 2.11850 -0.00072 0.00000 -0.01557 -0.01714 2.10136 A27 2.07002 0.00010 0.00000 -0.00126 -0.00231 2.06772 A28 1.60088 -0.00026 0.00000 -0.01299 -0.01271 1.58817 A29 1.46620 0.00000 0.00000 0.01582 0.01565 1.48185 A30 2.04918 0.00184 0.00000 0.07864 0.07857 2.12775 A31 2.08956 -0.00055 0.00000 -0.01200 -0.01295 2.07661 A32 2.09885 -0.00014 0.00000 -0.01489 -0.01605 2.08280 A33 1.99937 -0.00010 0.00000 -0.01104 -0.01281 1.98657 A34 1.08322 -0.00181 0.00000 -0.07560 -0.07589 1.00733 D1 -1.77546 -0.00092 0.00000 -0.04066 -0.04038 -1.81584 D2 1.82101 0.00100 0.00000 0.05015 0.04970 1.87072 D3 -0.09948 0.00012 0.00000 0.01550 0.01536 -0.08412 D4 0.19529 0.00150 0.00000 0.09027 0.09001 0.28530 D5 3.09258 -0.00023 0.00000 -0.00007 -0.00027 3.09231 D6 2.85851 -0.00040 0.00000 -0.00491 -0.00463 2.85387 D7 -0.52738 -0.00212 0.00000 -0.09525 -0.09491 -0.62229 D8 -1.27250 0.00160 0.00000 0.07852 0.07825 -1.19425 D9 1.62479 -0.00013 0.00000 -0.01182 -0.01203 1.61276 D10 2.21669 -0.00009 0.00000 -0.02329 -0.02250 2.19418 D11 0.21764 -0.00026 0.00000 -0.02946 -0.02991 0.18774 D12 -1.97691 -0.00062 0.00000 -0.03459 -0.03494 -2.01185 D13 -1.97577 -0.00069 0.00000 -0.03556 -0.03590 -2.01166 D14 2.21810 -0.00016 0.00000 -0.02444 -0.02370 2.19440 D15 0.21797 -0.00027 0.00000 -0.02977 -0.03019 0.18778 D16 -3.12207 -0.00005 0.00000 0.00055 0.00085 -3.12122 D17 0.49572 0.00252 0.00000 0.11448 0.11383 0.60954 D18 -1.64283 0.00010 0.00000 0.02260 0.02266 -1.62018 D19 -0.22450 -0.00180 0.00000 -0.08957 -0.08915 -0.31365 D20 -2.88990 0.00077 0.00000 0.02437 0.02383 -2.86607 D21 1.25473 -0.00166 0.00000 -0.06751 -0.06734 1.18739 D22 -1.80671 -0.00160 0.00000 -0.06153 -0.06088 -1.86759 D23 1.78757 0.00091 0.00000 0.04603 0.04548 1.83305 D24 0.02902 0.00022 0.00000 0.01690 0.01711 0.04612 D25 2.07532 0.00010 0.00000 -0.01716 -0.01642 2.05890 D26 -2.10534 -0.00047 0.00000 -0.03384 -0.03414 -2.13948 D27 -0.06376 -0.00049 0.00000 -0.03782 -0.03867 -0.10243 D28 -2.10426 -0.00051 0.00000 -0.03386 -0.03418 -2.13843 D29 -0.06385 -0.00049 0.00000 -0.03779 -0.03858 -0.10243 D30 2.07604 0.00005 0.00000 -0.01674 -0.01612 2.05992 D31 0.02909 0.00022 0.00000 0.01688 0.01703 0.04611 D32 1.78539 0.00105 0.00000 0.04652 0.04594 1.83133 D33 -1.80926 -0.00144 0.00000 -0.05933 -0.05876 -1.86802 D34 1.25082 -0.00153 0.00000 -0.06495 -0.06478 1.18604 D35 -1.64528 0.00021 0.00000 0.02450 0.02454 -1.62074 D36 -0.22548 -0.00178 0.00000 -0.08847 -0.08806 -0.31354 D37 -3.12158 -0.00004 0.00000 0.00098 0.00126 -3.12032 D38 -2.89042 0.00077 0.00000 0.02366 0.02313 -2.86729 D39 0.49667 0.00251 0.00000 0.11311 0.11245 0.60912 D40 1.62550 -0.00009 0.00000 -0.01238 -0.01262 1.61288 D41 3.09302 -0.00022 0.00000 -0.00123 -0.00141 3.09161 D42 -0.52853 -0.00210 0.00000 -0.09365 -0.09331 -0.62183 D43 -1.27044 0.00164 0.00000 0.07727 0.07696 -1.19348 D44 0.19708 0.00151 0.00000 0.08841 0.08817 0.28525 D45 2.85872 -0.00038 0.00000 -0.00400 -0.00373 2.85499 D46 -0.09973 0.00013 0.00000 0.01568 0.01555 -0.08417 D47 1.81980 0.00114 0.00000 0.04992 0.04953 1.86933 D48 -1.77835 -0.00076 0.00000 -0.03817 -0.03786 -1.81621 Item Value Threshold Converged? Maximum Force 0.004775 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.111284 0.001800 NO RMS Displacement 0.033500 0.001200 NO Predicted change in Energy=-3.542418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242148 -1.945415 0.380837 2 1 0 1.144297 -1.409084 0.616772 3 1 0 0.223356 -2.948698 0.758907 4 6 0 -0.947522 -1.241568 0.264393 5 1 0 -0.902738 -0.173484 0.147100 6 6 0 -2.117944 -1.895971 -0.096499 7 1 0 -3.027409 -1.331350 -0.200464 8 1 0 -2.263860 -2.901130 0.251993 9 6 0 -1.745275 -2.374829 -2.012431 10 1 0 -2.654228 -2.887067 -2.273602 11 1 0 -1.689751 -1.366866 -2.379255 12 6 0 -0.564735 -3.097391 -1.899189 13 1 0 -0.628435 -4.164784 -1.784199 14 6 0 0.615021 -2.462619 -1.538835 15 1 0 1.506252 -3.051624 -1.412500 16 1 0 0.800798 -1.464704 -1.883199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 H 1.072319 1.799651 0.000000 4 C 1.387182 2.127896 2.128331 0.000000 5 H 2.122530 2.436729 3.056830 1.075438 0.000000 6 C 2.408387 3.374615 2.705853 1.388659 2.122034 7 H 3.377127 4.251710 3.755486 2.133091 2.444520 8 H 2.685157 3.738288 2.538793 2.118265 3.050198 9 C 3.140379 4.024300 3.447484 2.665449 3.196773 10 H 4.040019 4.996748 4.180957 3.473029 4.036217 11 H 3.418342 4.124292 4.001279 2.748723 2.902760 12 C 2.678923 3.478682 2.776449 2.876054 3.584797 13 H 3.220387 4.062157 2.944792 3.583816 4.442480 14 C 2.022790 2.456972 2.381028 2.680325 3.222749 15 H 2.457177 2.635696 2.524168 3.479840 4.064392 16 H 2.380974 2.524072 3.084867 2.778231 2.948118 6 7 8 9 10 6 C 0.000000 7 H 1.075514 0.000000 8 H 1.073816 1.803311 0.000000 9 C 2.009722 2.452741 2.381920 0.000000 10 H 2.451459 2.618668 2.555624 1.075544 0.000000 11 H 2.382074 2.556897 3.099522 1.074073 1.803439 12 C 2.665625 3.474093 2.748295 1.388738 2.133167 13 H 3.196010 4.036290 2.901296 2.122112 2.444568 14 C 3.141739 4.042067 3.418672 2.408941 3.377578 15 H 4.025195 4.998245 4.123947 3.374966 4.251844 16 H 3.449253 4.183844 4.001812 2.706938 3.756693 11 12 13 14 15 11 H 0.000000 12 C 2.119161 0.000000 13 H 3.051038 1.075457 0.000000 14 C 2.686812 1.387305 2.122204 0.000000 15 H 3.739982 2.127898 2.436016 1.075723 0.000000 16 H 2.541354 2.128522 3.056622 1.071884 1.799317 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 0.971295 1.211311 -0.249957 2 1 0 1.285098 2.128884 0.215635 3 1 0 0.810246 1.294959 -1.306807 4 6 0 1.411386 0.005604 0.276223 5 1 0 1.823316 -0.001160 1.269619 6 6 0 0.977434 -1.197017 -0.265777 7 1 0 1.313976 -2.122447 0.166716 8 1 0 0.811190 -1.243764 -1.325616 9 6 0 -0.960626 -1.210155 0.265949 10 1 0 -1.283215 -2.140127 -0.167507 11 1 0 -0.793746 -1.255681 1.326001 12 6 0 -1.411059 -0.013568 -0.276161 13 1 0 -1.821492 -0.025804 -1.270145 14 6 0 -0.988675 1.198570 0.250077 15 1 0 -1.314878 2.111317 -0.216469 16 1 0 -0.829027 1.285353 1.306447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6056723 4.0445867 2.4786236 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0599907151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619200733 A.U. after 12 cycles Convg = 0.3944D-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 0.000410056 0.001534819 0.000847280 2 1 0.000156218 0.000052558 0.000338138 3 1 -0.000592583 -0.000962507 0.000833132 4 6 0.001160797 0.001106494 0.002316751 5 1 0.000492081 0.000091508 -0.000829633 6 6 -0.000449600 -0.002469758 -0.001264582 7 1 -0.000062835 0.000244135 0.000027912 8 1 -0.001506274 -0.000158405 0.000298507 9 6 -0.000865622 0.002594501 0.001068010 10 1 -0.000008539 -0.000250397 -0.000133084 11 1 -0.001175340 0.000026741 -0.000817841 12 6 0.001953606 -0.001075106 -0.001773471 13 1 0.000081045 -0.000101007 0.000898295 14 6 0.000301247 -0.001847871 -0.000448197 15 1 0.000266919 -0.000066769 -0.000238246 16 1 -0.000161176 0.001281064 -0.001122970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594501 RMS 0.001031204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002716036 RMS 0.000500279 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05322 0.00664 0.01060 0.01164 0.01195 Eigenvalues --- 0.01533 0.01631 0.02037 0.02216 0.02296 Eigenvalues --- 0.02418 0.02505 0.02741 0.02988 0.03273 Eigenvalues --- 0.03677 0.04278 0.04344 0.05831 0.06501 Eigenvalues --- 0.07105 0.07252 0.07360 0.08465 0.13846 Eigenvalues --- 0.13928 0.14228 0.16117 0.20234 0.25812 Eigenvalues --- 0.29105 0.34769 0.38347 0.38638 0.39054 Eigenvalues --- 0.40265 0.40335 0.40363 0.40396 0.44521 Eigenvalues --- 0.46696 0.54583 Eigenvectors required to have negative eigenvalues: A16 A19 A17 A24 A30 1 0.21672 0.21649 -0.21539 -0.21507 -0.19558 A34 A7 A5 D22 D33 1 0.19462 0.19359 -0.19268 -0.18051 -0.17632 RFO step: Lambda0=1.066810300D-04 Lambda=-3.28149646D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01463030 RMS(Int)= 0.00020265 Iteration 2 RMS(Cart)= 0.00021831 RMS(Int)= 0.00009858 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03283 0.00023 0.00000 0.00038 0.00038 2.03321 R2 2.02639 0.00099 0.00000 0.00142 0.00138 2.02777 R3 2.62139 0.00007 0.00000 0.00392 0.00388 2.62527 R4 4.49939 0.00109 0.00000 0.01948 0.01950 4.51889 R5 4.49949 0.00103 0.00000 0.01580 0.01578 4.51527 R6 2.03228 0.00020 0.00000 0.00071 0.00071 2.03299 R7 2.62419 0.00272 0.00000 0.00289 0.00294 2.62713 R8 2.03243 0.00018 0.00000 0.00173 0.00173 2.03416 R9 2.02922 -0.00003 0.00000 0.00458 0.00463 2.03385 R10 4.50147 0.00024 0.00000 0.01365 0.01363 4.51510 R11 4.50118 0.00031 0.00000 0.01156 0.01157 4.51274 R12 2.03248 0.00016 0.00000 0.00160 0.00160 2.03408 R13 2.02970 -0.00020 0.00000 0.00378 0.00382 2.03352 R14 2.62433 0.00255 0.00000 0.00170 0.00174 2.62608 R15 2.03232 0.00019 0.00000 0.00067 0.00067 2.03299 R16 2.62163 0.00000 0.00000 0.00279 0.00274 2.62437 R17 2.03282 0.00023 0.00000 0.00025 0.00025 2.03307 R18 2.02557 0.00123 0.00000 0.00328 0.00324 2.02881 A1 1.98651 0.00006 0.00000 -0.00305 -0.00319 1.98333 A2 2.07678 0.00017 0.00000 -0.00093 -0.00092 2.07587 A3 1.48180 0.00029 0.00000 0.00746 0.00744 1.48924 A4 2.08208 -0.00021 0.00000 -0.00522 -0.00524 2.07684 A5 2.12735 -0.00035 0.00000 0.01877 0.01879 2.14614 A6 1.58976 0.00012 0.00000 -0.00856 -0.00858 1.58118 A7 1.00732 0.00042 0.00000 -0.01731 -0.01744 0.98989 A8 2.06845 -0.00033 0.00000 -0.00625 -0.00632 2.06213 A9 2.10081 0.00004 0.00000 0.00553 0.00548 2.10629 A10 2.06551 0.00018 0.00000 -0.00524 -0.00530 2.06021 A11 2.08339 -0.00027 0.00000 -0.00924 -0.00927 2.07412 A12 2.06157 0.00035 0.00000 0.01890 0.01905 2.08062 A13 1.56367 -0.00001 0.00000 0.01210 0.01205 1.57572 A14 1.99092 -0.00015 0.00000 -0.00479 -0.00491 1.98601 A15 1.51353 -0.00030 0.00000 -0.01661 -0.01658 1.49695 A16 2.14522 0.00031 0.00000 -0.00939 -0.00979 2.13542 A17 0.99448 -0.00036 0.00000 0.00649 0.00620 1.00067 A18 1.51238 -0.00027 0.00000 -0.01546 -0.01539 1.49700 A19 2.14515 0.00036 0.00000 -0.00739 -0.00783 2.13732 A20 1.56339 0.00002 0.00000 0.01459 0.01460 1.57799 A21 1.99073 -0.00014 0.00000 -0.00431 -0.00442 1.98631 A22 2.08336 -0.00024 0.00000 -0.00894 -0.00894 2.07442 A23 2.06256 0.00026 0.00000 0.01511 0.01524 2.07780 A24 0.99437 -0.00035 0.00000 0.00552 0.00524 0.99961 A25 2.06550 0.00015 0.00000 -0.00414 -0.00419 2.06131 A26 2.10136 0.00000 0.00000 0.00214 0.00206 2.10342 A27 2.06772 -0.00026 0.00000 -0.00428 -0.00437 2.06334 A28 1.58817 0.00030 0.00000 -0.00205 -0.00209 1.58608 A29 1.48185 0.00025 0.00000 0.00496 0.00492 1.48676 A30 2.12775 -0.00044 0.00000 0.02037 0.02043 2.14818 A31 2.07661 0.00016 0.00000 0.00016 0.00012 2.07673 A32 2.08280 -0.00028 0.00000 -0.01151 -0.01156 2.07124 A33 1.98657 0.00010 0.00000 -0.00062 -0.00078 1.98579 A34 1.00733 0.00040 0.00000 -0.01886 -0.01899 0.98834 D1 -1.81584 -0.00016 0.00000 -0.00896 -0.00898 -1.82482 D2 1.87072 -0.00025 0.00000 0.00781 0.00768 1.87840 D3 -0.08412 0.00006 0.00000 0.00887 0.00889 -0.07523 D4 0.28530 0.00025 0.00000 0.02833 0.02831 0.31360 D5 3.09231 -0.00009 0.00000 0.00737 0.00733 3.09965 D6 2.85387 0.00030 0.00000 0.00995 0.00996 2.86383 D7 -0.62229 -0.00004 0.00000 -0.01101 -0.01102 -0.63331 D8 -1.19425 -0.00014 0.00000 0.02452 0.02452 -1.16973 D9 1.61276 -0.00048 0.00000 0.00356 0.00355 1.61631 D10 2.19418 -0.00002 0.00000 -0.01469 -0.01458 2.17960 D11 0.18774 -0.00021 0.00000 -0.01945 -0.01950 0.16824 D12 -2.01185 0.00013 0.00000 -0.01505 -0.01496 -2.02682 D13 -2.01166 0.00011 0.00000 -0.01272 -0.01271 -2.02437 D14 2.19440 -0.00002 0.00000 -0.01293 -0.01287 2.18153 D15 0.18778 -0.00022 0.00000 -0.01929 -0.01935 0.16843 D16 -3.12122 0.00009 0.00000 0.01346 0.01350 -3.10773 D17 0.60954 0.00027 0.00000 0.00610 0.00615 0.61570 D18 -1.62018 -0.00024 0.00000 0.00164 0.00164 -1.61853 D19 -0.31365 -0.00034 0.00000 -0.00766 -0.00765 -0.32130 D20 -2.86607 -0.00017 0.00000 -0.01502 -0.01500 -2.88106 D21 1.18739 -0.00067 0.00000 -0.01948 -0.01950 1.16789 D22 -1.86759 -0.00029 0.00000 0.00098 0.00100 -1.86659 D23 1.83305 -0.00008 0.00000 -0.00399 -0.00404 1.82901 D24 0.04612 0.00025 0.00000 0.02743 0.02725 0.07337 D25 2.05890 0.00000 0.00000 -0.03194 -0.03190 2.02700 D26 -2.13948 -0.00026 0.00000 -0.04137 -0.04148 -2.18096 D27 -0.10243 -0.00057 0.00000 -0.06122 -0.06109 -0.16352 D28 -2.13843 -0.00030 0.00000 -0.04341 -0.04352 -2.18195 D29 -0.10243 -0.00057 0.00000 -0.06133 -0.06127 -0.16369 D30 2.05992 -0.00007 0.00000 -0.03406 -0.03402 2.02590 D31 0.04611 0.00025 0.00000 0.02753 0.02741 0.07352 D32 1.83133 0.00000 0.00000 -0.00078 -0.00081 1.83052 D33 -1.86802 -0.00030 0.00000 -0.00078 -0.00079 -1.86881 D34 1.18604 -0.00065 0.00000 -0.01918 -0.01915 1.16689 D35 -1.62074 -0.00025 0.00000 0.00261 0.00267 -1.61807 D36 -0.31354 -0.00036 0.00000 -0.01009 -0.01006 -0.32360 D37 -3.12032 0.00004 0.00000 0.01170 0.01176 -3.10855 D38 -2.86729 -0.00010 0.00000 -0.01215 -0.01209 -2.87938 D39 0.60912 0.00030 0.00000 0.00964 0.00974 0.61885 D40 1.61288 -0.00049 0.00000 0.00419 0.00422 1.61710 D41 3.09161 -0.00003 0.00000 0.00872 0.00868 3.10029 D42 -0.62183 -0.00003 0.00000 -0.01419 -0.01412 -0.63596 D43 -1.19348 -0.00016 0.00000 0.02598 0.02603 -1.16745 D44 0.28525 0.00029 0.00000 0.03051 0.03049 0.31574 D45 2.85499 0.00029 0.00000 0.00760 0.00769 2.86268 D46 -0.08417 0.00008 0.00000 0.00879 0.00880 -0.07537 D47 1.86933 -0.00011 0.00000 0.01291 0.01270 1.88202 D48 -1.81621 -0.00008 0.00000 -0.00840 -0.00845 -1.82466 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.061355 0.001800 NO RMS Displacement 0.014633 0.001200 NO Predicted change in Energy=-1.149294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246702 -1.958715 0.380761 2 1 0 1.149986 -1.426963 0.623540 3 1 0 0.220191 -2.959955 0.765788 4 6 0 -0.942042 -1.248518 0.269041 5 1 0 -0.885808 -0.182464 0.135844 6 6 0 -2.120962 -1.890937 -0.091713 7 1 0 -3.018439 -1.306592 -0.200246 8 1 0 -2.296328 -2.896832 0.248542 9 6 0 -1.746068 -2.380040 -2.017042 10 1 0 -2.647119 -2.910243 -2.273177 11 1 0 -1.715768 -1.370412 -2.388137 12 6 0 -0.558505 -3.092453 -1.901652 13 1 0 -0.617796 -4.158527 -1.769969 14 6 0 0.616591 -2.449763 -1.534580 15 1 0 1.513677 -3.031532 -1.415229 16 1 0 0.791661 -1.452637 -1.891944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075930 0.000000 3 H 1.073047 1.798560 0.000000 4 C 1.389235 2.129341 2.127572 0.000000 5 H 2.120762 2.435381 3.055245 1.075813 0.000000 6 C 2.415297 3.380231 2.712767 1.390215 2.120440 7 H 3.379938 4.250751 3.762387 2.129560 2.434078 8 H 2.713770 3.765398 2.569902 2.133413 3.061056 9 C 3.146126 4.033381 3.456388 2.674505 3.194418 10 H 4.040172 5.000910 4.178426 3.483029 4.043065 11 H 3.444442 4.157637 4.027633 2.770217 2.910418 12 C 2.672664 3.474104 2.781935 2.873867 3.567429 13 H 3.195648 4.039230 2.927261 3.568032 4.417355 14 C 2.011586 2.447063 2.389377 2.669340 3.191890 15 H 2.445760 2.619827 2.536743 3.470802 4.034916 16 H 2.391293 2.541007 3.108396 2.777993 2.922184 6 7 8 9 10 6 C 0.000000 7 H 1.076431 0.000000 8 H 1.076268 1.803252 0.000000 9 C 2.021549 2.464136 2.388040 0.000000 10 H 2.464673 2.647001 2.546036 1.076389 0.000000 11 H 2.389287 2.547134 3.101465 1.076094 1.803250 12 C 2.675966 3.483584 2.771576 1.389659 2.129211 13 H 3.196563 4.044830 2.912684 2.120627 2.435074 14 C 3.144575 4.037416 3.444488 2.412424 3.377776 15 H 4.032773 4.999168 4.159618 3.378248 4.250061 16 H 3.452002 4.171335 4.025302 2.704773 3.754353 11 12 13 14 15 11 H 0.000000 12 C 2.131044 0.000000 13 H 3.059617 1.075811 0.000000 14 C 2.708035 1.388756 2.121083 0.000000 15 H 3.759679 2.129380 2.437034 1.075855 0.000000 16 H 2.557376 2.124157 3.053406 1.073601 1.800410 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 0.985091 1.198440 -0.254922 2 1 0 1.314973 2.113165 0.205602 3 1 0 0.839370 1.278659 -1.314998 4 6 0 1.409352 -0.012895 0.276721 5 1 0 1.799252 -0.018397 1.279379 6 6 0 0.965759 -1.216776 -0.258621 7 1 0 1.288375 -2.137492 0.196246 8 1 0 0.801518 -1.290959 -1.319693 9 6 0 -0.988513 -1.197326 0.258203 10 1 0 -1.329515 -2.112441 -0.194452 11 1 0 -0.827292 -1.271467 1.319564 12 6 0 -1.410494 0.013619 -0.277238 13 1 0 -1.801251 0.015836 -1.279572 14 6 0 -0.960740 1.214936 0.254929 15 1 0 -1.272716 2.137232 -0.202788 16 1 0 -0.815449 1.285879 1.316285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5861938 4.0465338 2.4749516 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8411649414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619282562 A.U. after 12 cycles Convg = 0.3535D-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 0.000996595 0.000429341 -0.001105907 2 1 -0.000033950 0.000258528 0.000256401 3 1 -0.000357566 -0.000991097 0.000100898 4 6 -0.002615081 -0.000297362 0.000302986 5 1 -0.000018890 0.000058478 0.000145192 6 6 0.000904463 -0.000463738 0.001509676 7 1 0.000220349 -0.000342216 -0.000510523 8 1 0.000555514 0.001718354 0.000227954 9 6 0.000998632 0.000440764 -0.001596855 10 1 -0.000060133 0.000368121 0.000605743 11 1 0.000232817 -0.001517775 0.000083249 12 6 -0.002294390 -0.000227730 -0.000570744 13 1 0.000011236 -0.000065835 -0.000111335 14 6 0.001075843 0.000079363 0.000778372 15 1 0.000162021 -0.000145354 -0.000368863 16 1 0.000222540 0.000698158 0.000253757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002615081 RMS 0.000823806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001744191 RMS 0.000422889 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05588 0.00203 0.01065 0.01192 0.01241 Eigenvalues --- 0.01533 0.01622 0.01988 0.02269 0.02313 Eigenvalues --- 0.02505 0.02519 0.02758 0.03103 0.03344 Eigenvalues --- 0.03807 0.04303 0.04397 0.05794 0.06468 Eigenvalues --- 0.07098 0.07264 0.07432 0.08426 0.13800 Eigenvalues --- 0.13835 0.14137 0.16071 0.20038 0.25840 Eigenvalues --- 0.29351 0.34714 0.38354 0.38637 0.39053 Eigenvalues --- 0.40265 0.40337 0.40369 0.40401 0.44517 Eigenvalues --- 0.46682 0.54588 Eigenvectors required to have negative eigenvalues: A19 A16 A24 A17 A30 1 0.21264 0.21143 -0.20828 -0.20822 -0.19990 A34 A7 A5 D22 D33 1 0.19778 0.19766 -0.19699 -0.17229 -0.17013 RFO step: Lambda0=1.402844853D-05 Lambda=-3.57757128D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04346813 RMS(Int)= 0.00124673 Iteration 2 RMS(Cart)= 0.00142572 RMS(Int)= 0.00038554 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00038554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.00016 0.00000 0.00036 0.00036 2.03357 R2 2.02777 0.00086 0.00000 0.01368 0.01389 2.04166 R3 2.62527 0.00085 0.00000 0.00201 0.00213 2.62740 R4 4.51889 0.00001 0.00000 0.00144 0.00151 4.52040 R5 4.51527 0.00013 0.00000 0.03470 0.03449 4.54976 R6 2.03299 0.00004 0.00000 0.00023 0.00023 2.03322 R7 2.62713 -0.00174 0.00000 -0.00983 -0.00988 2.61725 R8 2.03416 -0.00032 0.00000 -0.00083 -0.00083 2.03333 R9 2.03385 -0.00153 0.00000 -0.00997 -0.01008 2.02377 R10 4.51510 0.00040 0.00000 -0.00613 -0.00609 4.50901 R11 4.51274 0.00033 0.00000 0.01447 0.01455 4.52729 R12 2.03408 -0.00028 0.00000 -0.00030 -0.00030 2.03378 R13 2.03352 -0.00138 0.00000 -0.00627 -0.00637 2.02715 R14 2.62608 -0.00111 0.00000 -0.00085 -0.00096 2.62511 R15 2.03299 0.00005 0.00000 0.00039 0.00039 2.03338 R16 2.62437 0.00140 0.00000 0.01077 0.01082 2.63519 R17 2.03307 0.00017 0.00000 0.00120 0.00120 2.03427 R18 2.02881 0.00058 0.00000 0.00374 0.00374 2.03255 A1 1.98333 0.00027 0.00000 0.00360 0.00337 1.98670 A2 2.07587 -0.00003 0.00000 -0.00079 -0.00055 2.07532 A3 1.48924 -0.00010 0.00000 0.02617 0.02641 1.51565 A4 2.07684 -0.00032 0.00000 -0.01076 -0.01078 2.06606 A5 2.14614 -0.00010 0.00000 0.00703 0.00675 2.15289 A6 1.58118 0.00034 0.00000 -0.01600 -0.01642 1.56476 A7 0.98989 0.00004 0.00000 -0.00135 -0.00178 0.98811 A8 2.06213 -0.00008 0.00000 0.00374 0.00401 2.06615 A9 2.10629 -0.00025 0.00000 -0.01782 -0.01883 2.08746 A10 2.06021 0.00030 0.00000 0.00447 0.00461 2.06482 A11 2.07412 0.00004 0.00000 0.00450 0.00512 2.07925 A12 2.08062 -0.00001 0.00000 -0.02285 -0.02364 2.05698 A13 1.57572 0.00033 0.00000 0.05359 0.05315 1.62887 A14 1.98601 -0.00008 0.00000 0.00568 0.00576 1.99177 A15 1.49695 -0.00001 0.00000 -0.05207 -0.05187 1.44508 A16 2.13542 -0.00023 0.00000 0.01919 0.01921 2.15464 A17 1.00067 0.00028 0.00000 -0.01927 -0.01998 0.98069 A18 1.49700 0.00007 0.00000 -0.04536 -0.04509 1.45191 A19 2.13732 -0.00027 0.00000 0.00220 0.00196 2.13927 A20 1.57799 -0.00002 0.00000 0.03772 0.03701 1.61500 A21 1.98631 -0.00017 0.00000 0.00067 0.00059 1.98691 A22 2.07442 0.00003 0.00000 0.00079 0.00140 2.07582 A23 2.07780 0.00026 0.00000 -0.00063 -0.00102 2.07679 A24 0.99961 0.00025 0.00000 -0.00998 -0.01057 0.98905 A25 2.06131 0.00019 0.00000 -0.00560 -0.00530 2.05601 A26 2.10342 -0.00009 0.00000 0.00692 0.00590 2.10933 A27 2.06334 -0.00013 0.00000 -0.00807 -0.00768 2.05566 A28 1.58608 -0.00031 0.00000 -0.05256 -0.05269 1.53339 A29 1.48676 0.00016 0.00000 0.04767 0.04787 1.53464 A30 2.14818 -0.00002 0.00000 -0.01152 -0.01136 2.13682 A31 2.07673 -0.00007 0.00000 -0.00721 -0.00671 2.07002 A32 2.07124 0.00017 0.00000 0.03355 0.03327 2.10451 A33 1.98579 -0.00001 0.00000 -0.01722 -0.01731 1.96848 A34 0.98834 0.00007 0.00000 0.01285 0.01224 1.00058 D1 -1.82482 -0.00003 0.00000 -0.01700 -0.01723 -1.84205 D2 1.87840 0.00010 0.00000 -0.00331 -0.00383 1.87457 D3 -0.07523 -0.00001 0.00000 0.02409 0.02431 -0.05092 D4 0.31360 0.00031 0.00000 0.06379 0.06366 0.37726 D5 3.09965 0.00026 0.00000 0.03466 0.03428 3.13392 D6 2.86383 0.00026 0.00000 0.05054 0.05058 2.91441 D7 -0.63331 0.00021 0.00000 0.02141 0.02120 -0.61212 D8 -1.16973 0.00023 0.00000 0.04271 0.04254 -1.12719 D9 1.61631 0.00019 0.00000 0.01358 0.01316 1.62947 D10 2.17960 0.00022 0.00000 -0.03125 -0.03094 2.14866 D11 0.16824 -0.00002 0.00000 -0.05488 -0.05499 0.11325 D12 -2.02682 0.00017 0.00000 -0.03152 -0.03116 -2.05798 D13 -2.02437 0.00003 0.00000 -0.05158 -0.05213 -2.07650 D14 2.18153 0.00008 0.00000 -0.04756 -0.04715 2.13438 D15 0.16843 -0.00001 0.00000 -0.05666 -0.05617 0.11226 D16 -3.10773 0.00037 0.00000 0.05157 0.05185 -3.05587 D17 0.61570 0.00049 0.00000 0.07318 0.07294 0.68863 D18 -1.61853 0.00055 0.00000 0.02150 0.02184 -1.59669 D19 -0.32130 0.00025 0.00000 0.02233 0.02238 -0.29892 D20 -2.88106 0.00037 0.00000 0.04394 0.04346 -2.83760 D21 1.16789 0.00043 0.00000 -0.00774 -0.00763 1.16026 D22 -1.86659 -0.00040 0.00000 -0.04464 -0.04370 -1.91029 D23 1.82901 -0.00033 0.00000 -0.02430 -0.02407 1.80494 D24 0.07337 -0.00013 0.00000 0.02903 0.02924 0.10261 D25 2.02700 0.00030 0.00000 -0.04355 -0.04299 1.98401 D26 -2.18096 0.00031 0.00000 -0.04158 -0.04200 -2.22296 D27 -0.16352 0.00016 0.00000 -0.06522 -0.06599 -0.22951 D28 -2.18195 0.00039 0.00000 -0.03465 -0.03527 -2.21722 D29 -0.16369 0.00016 0.00000 -0.06374 -0.06385 -0.22754 D30 2.02590 0.00036 0.00000 -0.03388 -0.03420 1.99170 D31 0.07352 -0.00013 0.00000 0.02773 0.02733 0.10086 D32 1.83052 -0.00032 0.00000 -0.03016 -0.03008 1.80044 D33 -1.86881 -0.00012 0.00000 -0.02844 -0.02788 -1.89669 D34 1.16689 0.00042 0.00000 0.00344 0.00336 1.17025 D35 -1.61807 0.00056 0.00000 0.02620 0.02640 -1.59166 D36 -0.32360 0.00035 0.00000 0.03446 0.03449 -0.28911 D37 -3.10855 0.00049 0.00000 0.05722 0.05753 -3.05102 D38 -2.87938 0.00019 0.00000 0.03271 0.03249 -2.84689 D39 0.61885 0.00034 0.00000 0.05547 0.05553 0.67439 D40 1.61710 0.00011 0.00000 -0.00054 -0.00130 1.61581 D41 3.10029 0.00013 0.00000 0.02505 0.02466 3.12495 D42 -0.63596 0.00027 0.00000 0.03576 0.03593 -0.60003 D43 -1.16745 0.00019 0.00000 0.02175 0.02127 -1.14618 D44 0.31574 0.00021 0.00000 0.04734 0.04723 0.36296 D45 2.86268 0.00035 0.00000 0.05805 0.05849 2.92117 D46 -0.07537 -0.00002 0.00000 0.02538 0.02516 -0.05021 D47 1.88202 -0.00033 0.00000 -0.03060 -0.03150 1.85052 D48 -1.82466 -0.00022 0.00000 -0.01829 -0.01861 -1.84327 Item Value Threshold Converged? Maximum Force 0.001744 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.141361 0.001800 NO RMS Displacement 0.043407 0.001200 NO Predicted change in Energy=-1.892311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232694 -1.986987 0.384756 2 1 0 1.141202 -1.489516 0.676590 3 1 0 0.162027 -3.006969 0.733902 4 6 0 -0.936731 -1.242567 0.278045 5 1 0 -0.854940 -0.178771 0.139181 6 6 0 -2.112309 -1.866444 -0.105344 7 1 0 -2.994294 -1.270580 -0.262858 8 1 0 -2.308882 -2.845182 0.282385 9 6 0 -1.752970 -2.404680 -2.005952 10 1 0 -2.652620 -2.963142 -2.198372 11 1 0 -1.759177 -1.415823 -2.421710 12 6 0 -0.546578 -3.086469 -1.908385 13 1 0 -0.582656 -4.151197 -1.757149 14 6 0 0.625521 -2.419053 -1.554375 15 1 0 1.537228 -2.985817 -1.474377 16 1 0 0.792457 -1.403388 -1.866509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076119 0.000000 3 H 1.080398 1.806857 0.000000 4 C 1.390361 2.130171 2.127954 0.000000 5 H 2.124359 2.447742 3.063759 1.075935 0.000000 6 C 2.398701 3.367318 2.679130 1.384989 2.118729 7 H 3.368397 4.246507 3.737772 2.127658 2.435266 8 H 2.684509 3.727775 2.517029 2.109785 3.040428 9 C 3.135732 4.050900 3.396582 2.689497 3.219119 10 H 3.993803 4.982978 4.064774 3.469480 4.055679 11 H 3.488557 4.244655 4.022519 2.827563 2.984310 12 C 2.659816 3.475768 2.736809 2.886637 3.569640 13 H 3.152198 3.997414 2.840624 3.567564 4.410258 14 C 2.025148 2.471269 2.407631 2.680021 3.174706 15 H 2.481097 2.649984 2.601561 3.497195 4.025611 16 H 2.392094 2.568344 3.119464 2.759541 2.869912 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.070936 1.801791 0.000000 9 C 2.007768 2.421869 2.395740 0.000000 10 H 2.423932 2.593785 2.507234 1.076232 0.000000 11 H 2.386066 2.491436 3.107632 1.072722 1.800644 12 C 2.681591 3.463601 2.821952 1.389150 2.129487 13 H 3.207552 4.043125 2.974093 2.117040 2.427119 14 C 3.146550 4.011243 3.487979 2.421022 3.384816 15 H 4.055412 4.994448 4.230668 3.383148 4.252001 16 H 3.428380 4.114465 4.039161 2.738837 3.796252 11 12 13 14 15 11 H 0.000000 12 C 2.127195 0.000000 13 H 3.050920 1.076020 0.000000 14 C 2.728649 1.394484 2.121587 0.000000 15 H 3.772083 2.130902 2.435565 1.076490 0.000000 16 H 2.611367 2.151170 3.074630 1.075579 1.792354 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 0.899217 1.246111 -0.285682 2 1 0 1.191350 2.198512 0.121285 3 1 0 0.721609 1.262718 -1.351252 4 6 0 1.416808 0.086257 0.279952 5 1 0 1.791921 0.131859 1.287347 6 6 0 1.043416 -1.147522 -0.226567 7 1 0 1.384793 -2.041115 0.266096 8 1 0 0.945444 -1.243557 -1.288679 9 6 0 -0.908666 -1.263894 0.228369 10 1 0 -1.147427 -2.183414 -0.277350 11 1 0 -0.786163 -1.371336 1.288643 12 6 0 -1.411894 -0.070417 -0.273736 13 1 0 -1.786740 -0.068667 -1.282352 14 6 0 -1.041839 1.152816 0.284247 15 1 0 -1.441551 2.056283 -0.143314 16 1 0 -0.855480 1.238605 1.340079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956581 4.0335554 2.4747068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8040107630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618480624 A.U. after 13 cycles Convg = 0.4551D-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 0.000238783 -0.001766991 0.004789884 2 1 0.000702800 -0.000487822 -0.001243727 3 1 0.000998086 0.004167212 -0.001359249 4 6 0.005605352 0.001109319 -0.003847770 5 1 0.000587312 0.000063703 0.000806422 6 6 -0.004870304 0.000918314 -0.000841916 7 1 -0.000544526 -0.000101024 0.002177378 8 1 -0.001564326 -0.003407057 -0.001414683 9 6 -0.000846626 -0.000352192 0.001696506 10 1 0.000726661 -0.000201286 -0.002092470 11 1 0.000171286 0.001501271 0.000347802 12 6 0.003807457 0.003137802 0.001768258 13 1 0.000974654 -0.000085796 -0.000839847 14 6 -0.002331914 -0.002572140 -0.000291455 15 1 -0.000531386 -0.000619552 0.002156706 16 1 -0.003123309 -0.001303761 -0.001811839 ------------------------------------------------------------------- Cartesian Forces: Max 0.005605352 RMS 0.002120523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005661125 RMS 0.001296158 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05557 -0.00446 0.01088 0.01194 0.01259 Eigenvalues --- 0.01552 0.01688 0.01989 0.02268 0.02310 Eigenvalues --- 0.02508 0.02621 0.02796 0.03165 0.03748 Eigenvalues --- 0.03898 0.04351 0.05378 0.05776 0.06437 Eigenvalues --- 0.07131 0.07276 0.07549 0.08373 0.13648 Eigenvalues --- 0.13792 0.14009 0.15986 0.20102 0.25637 Eigenvalues --- 0.29811 0.34637 0.38285 0.38651 0.39051 Eigenvalues --- 0.40265 0.40338 0.40369 0.40399 0.44685 Eigenvalues --- 0.46664 0.54533 Eigenvectors required to have negative eigenvalues: A16 A19 A17 A24 A30 1 -0.21395 -0.20988 0.20868 0.20647 0.20014 A34 A7 A5 D22 D33 1 -0.19951 -0.19833 0.19830 0.17876 0.17821 RFO step: Lambda0=9.363072416D-06 Lambda=-4.64408841D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.05923763 RMS(Int)= 0.00489949 Iteration 2 RMS(Cart)= 0.00407103 RMS(Int)= 0.00150718 Iteration 3 RMS(Cart)= 0.00001195 RMS(Int)= 0.00150710 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03357 0.00003 0.00000 -0.00029 -0.00029 2.03328 R2 2.04166 -0.00307 0.00000 -0.03373 -0.03428 2.00738 R3 2.62740 -0.00052 0.00000 -0.00002 -0.00024 2.62716 R4 4.52040 -0.00052 0.00000 0.01557 0.01639 4.53679 R5 4.54976 -0.00150 0.00000 -0.02993 -0.03033 4.51944 R6 2.03322 0.00000 0.00000 0.00097 0.00097 2.03419 R7 2.61725 0.00566 0.00000 0.03815 0.03847 2.65572 R8 2.03333 0.00007 0.00000 0.00195 0.00195 2.03528 R9 2.02377 0.00216 0.00000 0.01793 0.01870 2.04248 R10 4.50901 0.00010 0.00000 0.02573 0.02470 4.53371 R11 4.52729 0.00060 0.00000 0.01069 0.01100 4.53830 R12 2.03378 -0.00013 0.00000 -0.00007 -0.00007 2.03372 R13 2.02715 0.00089 0.00000 -0.00024 0.00040 2.02755 R14 2.62511 0.00116 0.00000 0.00265 0.00284 2.62795 R15 2.03338 -0.00007 0.00000 0.00080 0.00080 2.03418 R16 2.63519 -0.00473 0.00000 -0.03701 -0.03739 2.59781 R17 2.03427 0.00004 0.00000 -0.00278 -0.00278 2.03149 R18 2.03255 -0.00060 0.00000 0.00388 0.00377 2.03632 A1 1.98670 -0.00053 0.00000 -0.00531 -0.00555 1.98114 A2 2.07532 0.00054 0.00000 0.01779 0.01935 2.09467 A3 1.51565 0.00052 0.00000 0.09101 0.09135 1.60700 A4 2.06606 0.00041 0.00000 0.00158 -0.00056 2.06550 A5 2.15289 0.00032 0.00000 0.00240 -0.00185 2.15104 A6 1.56476 -0.00137 0.00000 -0.10468 -0.10292 1.46184 A7 0.98811 0.00022 0.00000 0.00935 0.00628 0.99439 A8 2.06615 -0.00059 0.00000 -0.01734 -0.01726 2.04889 A9 2.08746 0.00149 0.00000 0.04772 0.04848 2.13595 A10 2.06482 -0.00069 0.00000 -0.03344 -0.03399 2.03083 A11 2.07925 -0.00013 0.00000 -0.03883 -0.03911 2.04014 A12 2.05698 0.00170 0.00000 0.10183 0.10279 2.15976 A13 1.62887 -0.00237 0.00000 0.01211 0.00996 1.63883 A14 1.99177 -0.00079 0.00000 -0.05012 -0.05053 1.94124 A15 1.44508 0.00117 0.00000 -0.04353 -0.04371 1.40138 A16 2.15464 -0.00021 0.00000 -0.02145 -0.02604 2.12860 A17 0.98069 -0.00009 0.00000 -0.00377 -0.00708 0.97361 A18 1.45191 0.00024 0.00000 -0.06859 -0.06710 1.38481 A19 2.13927 0.00018 0.00000 0.00042 -0.00548 2.13379 A20 1.61500 0.00021 0.00000 0.07773 0.07824 1.69324 A21 1.98691 0.00007 0.00000 -0.01916 -0.01976 1.96715 A22 2.07582 0.00000 0.00000 -0.02263 -0.02187 2.05395 A23 2.07679 -0.00038 0.00000 0.02492 0.02382 2.10060 A24 0.98905 0.00004 0.00000 -0.01161 -0.01440 0.97465 A25 2.05601 0.00015 0.00000 0.00416 0.00468 2.06069 A26 2.10933 0.00027 0.00000 -0.03060 -0.03022 2.07911 A27 2.05566 -0.00013 0.00000 0.02309 0.02227 2.07793 A28 1.53339 0.00301 0.00000 0.02039 0.01939 1.55278 A29 1.53464 -0.00128 0.00000 0.01683 0.01498 1.54961 A30 2.13682 -0.00042 0.00000 0.01346 0.01000 2.14682 A31 2.07002 0.00056 0.00000 0.04255 0.04272 2.11274 A32 2.10451 -0.00278 0.00000 -0.13382 -0.13336 1.97115 A33 1.96848 0.00158 0.00000 0.07511 0.07518 2.04366 A34 1.00058 -0.00006 0.00000 -0.00856 -0.01221 0.98837 D1 -1.84205 -0.00019 0.00000 -0.03087 -0.03035 -1.87240 D2 1.87457 -0.00106 0.00000 -0.06016 -0.05921 1.81537 D3 -0.05092 0.00029 0.00000 0.08833 0.08813 0.03721 D4 0.37726 -0.00173 0.00000 0.03408 0.03382 0.41108 D5 3.13392 -0.00132 0.00000 0.01780 0.01788 -3.13138 D6 2.91441 -0.00117 0.00000 0.05689 0.05581 2.97022 D7 -0.61212 -0.00075 0.00000 0.04061 0.03987 -0.57224 D8 -1.12719 -0.00155 0.00000 -0.01122 -0.01137 -1.13857 D9 1.62947 -0.00113 0.00000 -0.02751 -0.02731 1.60216 D10 2.14866 -0.00083 0.00000 -0.13816 -0.13604 2.01261 D11 0.11325 -0.00064 0.00000 -0.19677 -0.19625 -0.08300 D12 -2.05798 -0.00022 0.00000 -0.11678 -0.11867 -2.17665 D13 -2.07650 0.00070 0.00000 -0.04766 -0.04730 -2.12380 D14 2.13438 0.00024 0.00000 -0.08801 -0.08842 2.04597 D15 0.11226 -0.00068 0.00000 -0.19443 -0.19502 -0.08276 D16 -3.05587 -0.00108 0.00000 0.03978 0.03911 -3.01677 D17 0.68863 -0.00218 0.00000 0.03358 0.03328 0.72191 D18 -1.59669 -0.00105 0.00000 -0.00319 -0.00484 -1.60153 D19 -0.29892 -0.00064 0.00000 0.02701 0.02674 -0.27219 D20 -2.83760 -0.00174 0.00000 0.02081 0.02091 -2.81669 D21 1.16026 -0.00061 0.00000 -0.01596 -0.01721 1.14304 D22 -1.91029 0.00228 0.00000 -0.00583 -0.00767 -1.91796 D23 1.80494 0.00107 0.00000 -0.01216 -0.01334 1.79161 D24 0.10261 0.00022 0.00000 0.09297 0.08909 0.19170 D25 1.98401 -0.00032 0.00000 -0.07932 -0.07977 1.90424 D26 -2.22296 -0.00019 0.00000 -0.11966 -0.12035 -2.34331 D27 -0.22951 -0.00040 0.00000 -0.21271 -0.21074 -0.44025 D28 -2.21722 -0.00072 0.00000 -0.14658 -0.14827 -2.36550 D29 -0.22754 -0.00045 0.00000 -0.21375 -0.21410 -0.44164 D30 1.99170 -0.00068 0.00000 -0.11613 -0.11509 1.87661 D31 0.10086 0.00029 0.00000 0.09426 0.09277 0.19363 D32 1.80044 0.00074 0.00000 -0.00804 -0.00893 1.79151 D33 -1.89669 0.00019 0.00000 -0.04562 -0.04735 -1.94404 D34 1.17025 -0.00071 0.00000 -0.01868 -0.01795 1.15230 D35 -1.59166 -0.00153 0.00000 -0.01413 -0.01363 -1.60530 D36 -0.28911 -0.00110 0.00000 0.01645 0.01698 -0.27213 D37 -3.05102 -0.00192 0.00000 0.02100 0.02129 -3.02973 D38 -2.84689 -0.00053 0.00000 0.05376 0.05557 -2.79132 D39 0.67439 -0.00135 0.00000 0.05832 0.05988 0.73427 D40 1.61581 -0.00039 0.00000 0.00676 0.00875 1.62456 D41 3.12495 -0.00024 0.00000 0.03412 0.03482 -3.12342 D42 -0.60003 -0.00091 0.00000 0.02895 0.03023 -0.56980 D43 -1.14618 -0.00127 0.00000 0.01529 0.01696 -1.12922 D44 0.36296 -0.00112 0.00000 0.04265 0.04302 0.40599 D45 2.92117 -0.00179 0.00000 0.03748 0.03844 2.95960 D46 -0.05021 0.00037 0.00000 0.08708 0.08694 0.03673 D47 1.85052 0.00196 0.00000 0.01111 0.01128 1.86180 D48 -1.84327 0.00111 0.00000 0.00114 0.00043 -1.84284 Item Value Threshold Converged? Maximum Force 0.005661 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.347960 0.001800 NO RMS Displacement 0.059618 0.001200 NO Predicted change in Energy=-2.237558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270099 -2.010705 0.411477 2 1 0 1.179222 -1.524202 0.718898 3 1 0 0.198915 -3.019765 0.735702 4 6 0 -0.902356 -1.275183 0.280694 5 1 0 -0.806534 -0.216649 0.110219 6 6 0 -2.119631 -1.861707 -0.105614 7 1 0 -2.943693 -1.194394 -0.294290 8 1 0 -2.466470 -2.819115 0.256696 9 6 0 -1.731055 -2.412361 -1.993019 10 1 0 -2.620314 -2.990308 -2.175762 11 1 0 -1.770722 -1.438312 -2.441175 12 6 0 -0.523362 -3.095963 -1.903141 13 1 0 -0.554429 -4.162825 -1.763254 14 6 0 0.609638 -2.407611 -1.539434 15 1 0 1.562342 -2.901630 -1.476430 16 1 0 0.608325 -1.385855 -1.881739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075964 0.000000 3 H 1.062258 1.788294 0.000000 4 C 1.390232 2.141728 2.112675 0.000000 5 H 2.113890 2.454264 3.042961 1.076447 0.000000 6 C 2.449569 3.417040 2.724805 1.405348 2.115898 7 H 3.390122 4.258374 3.777412 2.122307 2.384756 8 H 2.857673 3.896345 2.715508 2.197898 3.090255 9 C 3.153973 4.075909 3.397005 2.673889 3.177971 10 H 4.000989 4.996498 4.052844 3.453579 4.026002 11 H 3.553900 4.323842 4.058696 2.861685 2.988600 12 C 2.676718 3.499187 2.736966 2.868450 3.524805 13 H 3.168742 4.016088 2.849368 3.554891 4.375587 14 C 2.019622 2.490964 2.391583 2.623239 3.086618 15 H 2.455164 2.619838 2.601234 3.436211 3.916394 16 H 2.400765 2.666154 3.112600 2.640174 2.708646 6 7 8 9 10 6 C 0.000000 7 H 1.077025 0.000000 8 H 1.080831 1.780743 0.000000 9 C 2.004123 2.416529 2.401563 0.000000 10 H 2.410381 2.621033 2.443323 1.076196 0.000000 11 H 2.399135 2.458551 3.109533 1.072934 1.789118 12 C 2.702325 3.473091 2.918426 1.390652 2.117237 13 H 3.239254 4.083873 3.088957 2.121642 2.410983 14 C 3.130935 3.955810 3.585786 2.384241 3.343207 15 H 4.064172 4.961497 4.386555 3.369379 4.241643 16 H 3.289802 3.895315 4.010175 2.557107 3.617295 11 12 13 14 15 11 H 0.000000 12 C 2.143174 0.000000 13 H 3.059725 1.076442 0.000000 14 C 2.723746 1.374700 2.118000 0.000000 15 H 3.765813 2.137758 2.480646 1.075020 0.000000 16 H 2.444501 2.050767 3.012905 1.077572 1.836300 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 1.164092 1.048383 -0.292117 2 1 0 1.665188 1.912810 0.107091 3 1 0 0.985279 1.107378 -1.337553 4 6 0 1.383033 -0.203960 0.270421 5 1 0 1.721163 -0.235803 1.291887 6 6 0 0.764509 -1.367258 -0.218625 7 1 0 0.902025 -2.269372 0.353445 8 1 0 0.642204 -1.585526 -1.270099 9 6 0 -1.162229 -1.021129 0.210772 10 1 0 -1.594903 -1.849007 -0.323654 11 1 0 -1.109960 -1.192846 1.268585 12 6 0 -1.393324 0.258219 -0.282966 13 1 0 -1.762166 0.353616 -1.289734 14 6 0 -0.748156 1.325346 0.295652 15 1 0 -0.916562 2.329118 -0.050398 16 1 0 -0.579812 1.192030 1.351610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5766533 4.0667684 2.4809760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0177409118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614765794 A.U. after 14 cycles Convg = 0.9636D-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 -0.010900152 0.007531756 0.000217769 2 1 -0.000216102 0.001922130 -0.003965192 3 1 -0.000201784 -0.009116776 0.003203677 4 6 -0.005342801 -0.004949952 0.001847223 5 1 -0.000135131 0.000342139 0.002324319 6 6 0.004478972 0.004078433 -0.006028203 7 1 -0.000174295 0.001310282 0.002001055 8 1 0.010334235 0.002292758 0.000885380 9 6 -0.010875919 -0.004977407 0.002192799 10 1 -0.000481396 0.000014273 -0.003146785 11 1 0.003072025 0.002296043 0.001767179 12 6 -0.005575932 -0.011193415 0.004756636 13 1 -0.000045458 0.000048949 -0.000643175 14 6 0.003892735 0.009136711 -0.009148246 15 1 0.000021112 0.001748454 -0.000113620 16 1 0.012149893 -0.000484377 0.003849185 ------------------------------------------------------------------- Cartesian Forces: Max 0.012149893 RMS 0.005093743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011221057 RMS 0.002915585 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05519 -0.00180 0.01084 0.01185 0.01251 Eigenvalues --- 0.01566 0.01713 0.02001 0.02264 0.02450 Eigenvalues --- 0.02620 0.02706 0.02796 0.03186 0.03723 Eigenvalues --- 0.03840 0.04450 0.05705 0.06370 0.06644 Eigenvalues --- 0.07130 0.07415 0.08339 0.08488 0.13638 Eigenvalues --- 0.13766 0.13995 0.15950 0.20134 0.25301 Eigenvalues --- 0.29966 0.34336 0.37981 0.38709 0.39049 Eigenvalues --- 0.40264 0.40339 0.40376 0.40395 0.45372 Eigenvalues --- 0.46653 0.54491 Eigenvectors required to have negative eigenvalues: A19 A30 A34 A16 A7 1 -0.20914 0.20875 -0.20808 -0.20541 -0.20299 A5 A24 D22 A17 D33 1 0.20140 0.19898 0.19864 0.19500 0.18262 RFO step: Lambda0=1.811637304D-05 Lambda=-7.04904005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07607463 RMS(Int)= 0.00942399 Iteration 2 RMS(Cart)= 0.00666672 RMS(Int)= 0.00218032 Iteration 3 RMS(Cart)= 0.00007139 RMS(Int)= 0.00217913 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00217913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 -0.00045 0.00000 0.00060 0.00060 2.03388 R2 2.00738 0.00714 0.00000 0.01872 0.01800 2.02537 R3 2.62716 -0.00475 0.00000 0.00393 0.00378 2.63094 R4 4.53679 0.00065 0.00000 -0.01476 -0.01462 4.52217 R5 4.51944 0.00342 0.00000 -0.00885 -0.00880 4.51064 R6 2.03419 -0.00004 0.00000 -0.00101 -0.00101 2.03318 R7 2.65572 -0.00938 0.00000 -0.02590 -0.02544 2.63028 R8 2.03528 0.00059 0.00000 -0.00170 -0.00170 2.03359 R9 2.04248 -0.00097 0.00000 -0.01115 -0.01034 2.03213 R10 4.53371 -0.00044 0.00000 -0.01110 -0.01149 4.52222 R11 4.53830 -0.00377 0.00000 -0.00799 -0.00801 4.53028 R12 2.03372 0.00092 0.00000 -0.00054 -0.00054 2.03318 R13 2.02755 0.00318 0.00000 -0.00106 -0.00067 2.02688 R14 2.62795 0.00401 0.00000 -0.00688 -0.00672 2.62123 R15 2.03418 -0.00013 0.00000 -0.00089 -0.00089 2.03329 R16 2.59781 0.01122 0.00000 0.02358 0.02311 2.62092 R17 2.03149 -0.00079 0.00000 0.00182 0.00182 2.03331 R18 2.03632 -0.00152 0.00000 -0.00033 -0.00031 2.03600 A1 1.98114 0.00218 0.00000 -0.01207 -0.01231 1.96883 A2 2.09467 -0.00108 0.00000 -0.02355 -0.02162 2.07305 A3 1.60700 -0.00388 0.00000 -0.09112 -0.09047 1.51653 A4 2.06550 -0.00100 0.00000 0.02251 0.02053 2.08603 A5 2.15104 -0.00220 0.00000 0.00057 -0.00548 2.14556 A6 1.46184 0.00540 0.00000 0.10775 0.10732 1.56916 A7 0.99439 0.00041 0.00000 0.00280 -0.00194 0.99245 A8 2.04889 0.00082 0.00000 0.00563 0.00572 2.05460 A9 2.13595 -0.00285 0.00000 -0.02269 -0.02289 2.11305 A10 2.03083 0.00229 0.00000 0.02475 0.02468 2.05551 A11 2.04014 0.00018 0.00000 0.03240 0.03329 2.07343 A12 2.15976 -0.00529 0.00000 -0.07257 -0.07184 2.08793 A13 1.63883 0.00577 0.00000 -0.06078 -0.06453 1.57429 A14 1.94124 0.00264 0.00000 0.04283 0.04175 1.98299 A15 1.40138 0.00058 0.00000 0.07760 0.07917 1.48055 A16 2.12860 -0.00119 0.00000 0.02421 0.01613 2.14474 A17 0.97361 0.00223 0.00000 0.02253 0.01750 0.99111 A18 1.38481 0.00344 0.00000 0.08488 0.08736 1.47216 A19 2.13379 -0.00116 0.00000 0.01645 0.00812 2.14191 A20 1.69324 -0.00253 0.00000 -0.10187 -0.10386 1.58937 A21 1.96715 -0.00048 0.00000 0.02778 0.02653 1.99368 A22 2.05395 -0.00031 0.00000 0.02324 0.02463 2.07858 A23 2.10060 0.00119 0.00000 -0.02860 -0.02942 2.07118 A24 0.97465 0.00104 0.00000 0.02477 0.01975 0.99439 A25 2.06069 -0.00009 0.00000 0.00436 0.00494 2.06563 A26 2.07911 -0.00020 0.00000 0.01439 0.01367 2.09278 A27 2.07793 0.00011 0.00000 -0.01269 -0.01283 2.06511 A28 1.55278 -0.00770 0.00000 0.05197 0.04964 1.60242 A29 1.54961 0.00213 0.00000 -0.05969 -0.05987 1.48974 A30 2.14682 0.00086 0.00000 0.00734 0.00097 2.14778 A31 2.11274 -0.00099 0.00000 -0.03433 -0.03307 2.07967 A32 1.97115 0.00798 0.00000 0.07891 0.07833 2.04947 A33 2.04366 -0.00455 0.00000 -0.04840 -0.04843 1.99523 A34 0.98837 0.00112 0.00000 0.00424 -0.00042 0.98795 D1 -1.87240 0.00361 0.00000 0.02746 0.02694 -1.84546 D2 1.81537 0.00373 0.00000 0.05845 0.05753 1.87290 D3 0.03721 -0.00143 0.00000 -0.10828 -0.10823 -0.07102 D4 0.41108 -0.00073 0.00000 -0.06746 -0.06792 0.34316 D5 -3.13138 0.00057 0.00000 -0.03972 -0.04041 3.11140 D6 2.97022 0.00017 0.00000 -0.09554 -0.09626 2.87396 D7 -0.57224 0.00148 0.00000 -0.06779 -0.06874 -0.64098 D8 -1.13857 0.00051 0.00000 -0.02703 -0.02625 -1.16481 D9 1.60216 0.00182 0.00000 0.00072 0.00127 1.60342 D10 2.01261 0.00192 0.00000 0.15617 0.15802 2.17064 D11 -0.08300 0.00310 0.00000 0.24216 0.24133 0.15833 D12 -2.17665 0.00113 0.00000 0.13979 0.13806 -2.03858 D13 -2.12380 -0.00162 0.00000 0.10424 0.10446 -2.01934 D14 2.04597 -0.00083 0.00000 0.13843 0.13904 2.18500 D15 -0.08276 0.00294 0.00000 0.24112 0.24126 0.15850 D16 -3.01677 -0.00217 0.00000 -0.06305 -0.06280 -3.07957 D17 0.72191 0.00155 0.00000 -0.08470 -0.08379 0.63812 D18 -1.60153 0.00137 0.00000 -0.00693 -0.00833 -1.60987 D19 -0.27219 -0.00117 0.00000 -0.03953 -0.03933 -0.31151 D20 -2.81669 0.00254 0.00000 -0.06117 -0.06032 -2.87701 D21 1.14304 0.00237 0.00000 0.01659 0.01514 1.15818 D22 -1.91796 -0.00319 0.00000 0.04415 0.04202 -1.87594 D23 1.79161 0.00089 0.00000 0.02396 0.02209 1.81370 D24 0.19170 -0.00102 0.00000 -0.10986 -0.11512 0.07658 D25 1.90424 0.00053 0.00000 0.12828 0.12737 2.03161 D26 -2.34331 -0.00019 0.00000 0.16996 0.16704 -2.17626 D27 -0.44025 0.00323 0.00000 0.26793 0.26878 -0.17147 D28 -2.36550 0.00180 0.00000 0.18615 0.18274 -2.18275 D29 -0.44164 0.00327 0.00000 0.27075 0.27042 -0.17121 D30 1.87661 0.00159 0.00000 0.14375 0.14453 2.02114 D31 0.19363 -0.00127 0.00000 -0.11318 -0.11716 0.07647 D32 1.79151 0.00225 0.00000 0.01882 0.01727 1.80878 D33 -1.94404 0.00276 0.00000 0.06511 0.06369 -1.88035 D34 1.15230 0.00219 0.00000 0.00617 0.00580 1.15810 D35 -1.60530 0.00266 0.00000 -0.00797 -0.00810 -1.61340 D36 -0.27213 -0.00039 0.00000 -0.03868 -0.03801 -0.31014 D37 -3.02973 0.00008 0.00000 -0.05282 -0.05191 -3.08164 D38 -2.79132 -0.00090 0.00000 -0.08746 -0.08608 -2.87740 D39 0.73427 -0.00043 0.00000 -0.10160 -0.09998 0.63429 D40 1.62456 -0.00012 0.00000 -0.01114 -0.00908 1.61548 D41 -3.12342 -0.00224 0.00000 -0.04815 -0.04867 3.11109 D42 -0.56980 0.00057 0.00000 -0.06806 -0.06874 -0.63854 D43 -1.12922 0.00040 0.00000 -0.02926 -0.02690 -1.15612 D44 0.40599 -0.00171 0.00000 -0.06628 -0.06650 0.33949 D45 2.95960 0.00110 0.00000 -0.08618 -0.08657 2.87304 D46 0.03673 -0.00119 0.00000 -0.10639 -0.10769 -0.07096 D47 1.86180 -0.00474 0.00000 0.02921 0.02812 1.88991 D48 -1.84284 -0.00098 0.00000 0.01294 0.01184 -1.83100 Item Value Threshold Converged? Maximum Force 0.011221 0.000450 NO RMS Force 0.002916 0.000300 NO Maximum Displacement 0.292337 0.001800 NO RMS Displacement 0.078333 0.001200 NO Predicted change in Energy=-4.928578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253453 -1.960395 0.385080 2 1 0 1.150036 -1.424265 0.644098 3 1 0 0.241833 -2.960735 0.769655 4 6 0 -0.941251 -1.254248 0.273943 5 1 0 -0.881836 -0.189641 0.130169 6 6 0 -2.121938 -1.893384 -0.093252 7 1 0 -3.011959 -1.302860 -0.224380 8 1 0 -2.315262 -2.892959 0.252973 9 6 0 -1.740545 -2.377538 -2.016651 10 1 0 -2.650882 -2.899668 -2.253833 11 1 0 -1.699037 -1.373060 -2.390454 12 6 0 -0.559322 -3.096528 -1.908038 13 1 0 -0.620383 -4.162434 -1.774504 14 6 0 0.610351 -2.452365 -1.533206 15 1 0 1.513694 -3.026856 -1.425171 16 1 0 0.763023 -1.449649 -1.896599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076283 0.000000 3 H 1.071780 1.789227 0.000000 4 C 1.392233 2.130587 2.134834 0.000000 5 H 2.118828 2.432473 3.057865 1.075914 0.000000 6 C 2.424000 3.386676 2.733361 1.391887 2.119083 7 H 3.386254 4.253375 3.784682 2.130380 2.429483 8 H 2.735951 3.783957 2.609653 2.138626 3.062307 9 C 3.149342 4.042744 3.468925 2.673476 3.183256 10 H 4.035005 5.002179 4.184855 3.466973 4.019607 11 H 3.443947 4.162733 4.034102 2.772610 2.902041 12 C 2.685106 3.497394 2.798272 2.881129 3.564870 13 H 3.205678 4.059752 2.942829 3.571644 4.413528 14 C 2.012271 2.467570 2.386925 2.666222 3.180151 15 H 2.450012 2.642427 2.537570 3.472159 4.025847 16 H 2.393027 2.570129 3.108685 2.766583 2.898443 6 7 8 9 10 6 C 0.000000 7 H 1.076128 0.000000 8 H 1.075359 1.800464 0.000000 9 C 2.019736 2.446153 2.397322 0.000000 10 H 2.441414 2.607461 2.529183 1.075913 0.000000 11 H 2.393057 2.533884 3.110874 1.072581 1.804220 12 C 2.680070 3.473813 2.791905 1.387094 2.129073 13 H 3.198416 4.037287 2.931697 2.121144 2.438701 14 C 3.138683 4.019392 3.455976 2.401256 3.369722 15 H 4.034426 4.989549 4.182703 3.370688 4.248124 16 H 3.431029 4.131386 4.022393 2.672685 3.726248 11 12 13 14 15 11 H 0.000000 12 C 2.121796 0.000000 13 H 3.053441 1.075972 0.000000 14 C 2.689432 1.386931 2.120676 0.000000 15 H 3.740115 2.129650 2.442511 1.075984 0.000000 16 H 2.512270 2.112093 3.047609 1.077405 1.809235 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 1.047071 1.154865 -0.251963 2 1 0 1.438400 2.046534 0.206483 3 1 0 0.906029 1.258955 -1.309312 4 6 0 1.408383 -0.082791 0.273368 5 1 0 1.785425 -0.108108 1.280734 6 6 0 0.902219 -1.264791 -0.259572 7 1 0 1.159999 -2.197717 0.210800 8 1 0 0.746478 -1.345793 -1.320506 9 6 0 -1.046191 -1.142183 0.258112 10 1 0 -1.410384 -2.045052 -0.199905 11 1 0 -0.896799 -1.215424 1.317710 12 6 0 -1.414475 0.082550 -0.278941 13 1 0 -1.800907 0.104814 -1.282879 14 6 0 -0.898130 1.254499 0.253508 15 1 0 -1.169753 2.196241 -0.190434 16 1 0 -0.751753 1.292654 1.320241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906762 4.0402298 2.4733335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8240542739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619039754 A.U. after 14 cycles Convg = 0.4887D-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 -0.001097515 0.000811310 -0.000776282 2 1 0.000109135 0.000890875 -0.001739478 3 1 -0.002027047 -0.002164499 0.000409406 4 6 -0.002097746 -0.002138751 -0.000741698 5 1 -0.000214930 0.000215074 0.000673531 6 6 0.002775212 0.001778511 0.001185686 7 1 0.000034595 0.000213517 0.000691580 8 1 0.001458319 0.000694637 -0.000231815 9 6 -0.001505026 -0.002327495 -0.000606313 10 1 0.000103282 0.000364515 -0.001258078 11 1 -0.000737259 0.001194001 -0.000224656 12 6 -0.002772947 -0.003051420 0.002723010 13 1 -0.000220699 -0.000020112 -0.000306675 14 6 0.003875484 0.004690713 -0.001404653 15 1 0.000233106 0.000601290 -0.000191300 16 1 0.002084036 -0.001752167 0.001797735 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690713 RMS 0.001628107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004317026 RMS 0.000965947 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 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 --- -0.05896 0.00435 0.01082 0.01190 0.01259 Eigenvalues --- 0.01490 0.01579 0.01958 0.02264 0.02431 Eigenvalues --- 0.02536 0.02771 0.03049 0.03707 0.03786 Eigenvalues --- 0.04351 0.04570 0.05788 0.06448 0.06754 Eigenvalues --- 0.07377 0.07404 0.08402 0.09711 0.13773 Eigenvalues --- 0.13905 0.14202 0.16109 0.21032 0.25749 Eigenvalues --- 0.30339 0.35003 0.38388 0.38806 0.39053 Eigenvalues --- 0.40266 0.40353 0.40374 0.40403 0.46347 Eigenvalues --- 0.46969 0.54622 Eigenvectors required to have negative eigenvalues: A30 A34 D47 A19 A24 1 0.21243 -0.21118 0.19913 -0.19633 0.19565 A16 A7 A17 A5 D22 1 -0.19501 -0.19345 0.19182 0.18969 0.17535 RFO step: Lambda0=4.217031733D-05 Lambda=-6.18239820D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01298700 RMS(Int)= 0.00017601 Iteration 2 RMS(Cart)= 0.00014025 RMS(Int)= 0.00005140 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03388 0.00012 0.00000 -0.00040 -0.00040 2.03348 R2 2.02537 0.00157 0.00000 0.00522 0.00520 2.03058 R3 2.63094 -0.00082 0.00000 -0.00589 -0.00589 2.62505 R4 4.52217 -0.00083 0.00000 -0.00641 -0.00634 4.51583 R5 4.51064 0.00015 0.00000 0.00376 0.00373 4.51437 R6 2.03318 0.00011 0.00000 -0.00003 -0.00003 2.03315 R7 2.63028 -0.00359 0.00000 -0.00510 -0.00508 2.62520 R8 2.03359 0.00000 0.00000 -0.00020 -0.00020 2.03338 R9 2.03213 -0.00022 0.00000 -0.00304 -0.00301 2.02913 R10 4.52222 0.00070 0.00000 0.00072 0.00068 4.52290 R11 4.53028 -0.00043 0.00000 -0.00866 -0.00866 4.52162 R12 2.03318 0.00001 0.00000 0.00016 0.00016 2.03334 R13 2.02688 0.00123 0.00000 0.00307 0.00308 2.02997 R14 2.62123 0.00101 0.00000 0.00508 0.00509 2.62632 R15 2.03329 -0.00001 0.00000 -0.00021 -0.00021 2.03308 R16 2.62092 0.00432 0.00000 0.00548 0.00547 2.62639 R17 2.03331 -0.00014 0.00000 0.00013 0.00013 2.03344 R18 2.03600 -0.00172 0.00000 -0.00707 -0.00711 2.02889 A1 1.96883 0.00140 0.00000 0.02120 0.02115 1.98998 A2 2.07305 -0.00027 0.00000 0.00459 0.00465 2.07770 A3 1.51653 -0.00166 0.00000 -0.02435 -0.02431 1.49221 A4 2.08603 -0.00131 0.00000 -0.01795 -0.01797 2.06806 A5 2.14556 -0.00024 0.00000 -0.00578 -0.00574 2.13982 A6 1.56916 0.00204 0.00000 0.01732 0.01737 1.58653 A7 0.99245 -0.00049 0.00000 0.00397 0.00391 0.99636 A8 2.05460 0.00040 0.00000 0.00847 0.00844 2.06305 A9 2.11305 -0.00061 0.00000 -0.01143 -0.01141 2.10164 A10 2.05551 0.00038 0.00000 0.00713 0.00709 2.06260 A11 2.07343 0.00013 0.00000 0.00253 0.00246 2.07589 A12 2.08793 -0.00104 0.00000 -0.01014 -0.01010 2.07782 A13 1.57429 0.00141 0.00000 0.00355 0.00347 1.57777 A14 1.98299 0.00044 0.00000 0.00174 0.00171 1.98470 A15 1.48055 0.00012 0.00000 0.01185 0.01185 1.49240 A16 2.14474 -0.00059 0.00000 -0.00226 -0.00226 2.14247 A17 0.99111 0.00081 0.00000 0.00327 0.00326 0.99437 A18 1.47216 0.00123 0.00000 0.02066 0.02071 1.49287 A19 2.14191 -0.00061 0.00000 0.00103 0.00101 2.14292 A20 1.58937 -0.00106 0.00000 -0.01149 -0.01147 1.57791 A21 1.99368 -0.00065 0.00000 -0.00928 -0.00933 1.98436 A22 2.07858 0.00011 0.00000 -0.00281 -0.00281 2.07577 A23 2.07118 0.00082 0.00000 0.00650 0.00650 2.07769 A24 0.99439 0.00040 0.00000 -0.00054 -0.00054 0.99385 A25 2.06563 -0.00049 0.00000 -0.00370 -0.00370 2.06193 A26 2.09278 0.00046 0.00000 0.01044 0.01043 2.10321 A27 2.06511 0.00008 0.00000 -0.00295 -0.00300 2.06211 A28 1.60242 -0.00275 0.00000 -0.02060 -0.02051 1.58191 A29 1.48974 0.00064 0.00000 0.00715 0.00708 1.49682 A30 2.14778 0.00097 0.00000 -0.00603 -0.00593 2.14185 A31 2.07967 -0.00019 0.00000 -0.00292 -0.00297 2.07670 A32 2.04947 0.00202 0.00000 0.02245 0.02237 2.07184 A33 1.99523 -0.00124 0.00000 -0.00930 -0.00933 1.98590 A34 0.98795 -0.00025 0.00000 0.00774 0.00767 0.99562 D1 -1.84546 0.00130 0.00000 0.01941 0.01956 -1.82590 D2 1.87290 0.00162 0.00000 0.00396 0.00408 1.87697 D3 -0.07102 0.00003 0.00000 -0.00007 -0.00007 -0.07109 D4 0.34316 -0.00039 0.00000 -0.02409 -0.02406 0.31910 D5 3.11140 0.00024 0.00000 -0.00999 -0.00995 3.10145 D6 2.87396 -0.00021 0.00000 -0.00299 -0.00298 2.87098 D7 -0.64098 0.00042 0.00000 0.01111 0.01113 -0.62985 D8 -1.16481 0.00038 0.00000 -0.00566 -0.00573 -1.17054 D9 1.60342 0.00101 0.00000 0.00844 0.00839 1.61181 D10 2.17064 0.00055 0.00000 0.00800 0.00818 2.17882 D11 0.15833 0.00005 0.00000 0.00045 0.00046 0.15879 D12 -2.03858 0.00021 0.00000 0.01228 0.01229 -2.02629 D13 -2.01934 -0.00067 0.00000 -0.00877 -0.00890 -2.02824 D14 2.18500 -0.00068 0.00000 -0.00732 -0.00736 2.17764 D15 0.15850 0.00016 0.00000 0.00046 0.00047 0.15897 D16 -3.07957 -0.00086 0.00000 -0.02070 -0.02070 -3.10027 D17 0.63812 -0.00013 0.00000 -0.01021 -0.01023 0.62789 D18 -1.60987 0.00005 0.00000 -0.00533 -0.00535 -1.61522 D19 -0.31151 -0.00022 0.00000 -0.00631 -0.00631 -0.31782 D20 -2.87701 0.00051 0.00000 0.00417 0.00416 -2.87285 D21 1.15818 0.00069 0.00000 0.00905 0.00904 1.16723 D22 -1.87594 -0.00062 0.00000 0.00085 0.00085 -1.87508 D23 1.81370 0.00014 0.00000 0.01032 0.01030 1.82401 D24 0.07658 -0.00001 0.00000 -0.00526 -0.00526 0.07131 D25 2.03161 -0.00039 0.00000 0.00079 0.00080 2.03240 D26 -2.17626 -0.00040 0.00000 0.00243 0.00246 -2.17381 D27 -0.17147 0.00009 0.00000 0.01203 0.01202 -0.15944 D28 -2.18275 0.00018 0.00000 0.00897 0.00891 -2.17384 D29 -0.17121 0.00010 0.00000 0.01172 0.01173 -0.15948 D30 2.02114 0.00001 0.00000 0.01132 0.01137 2.03251 D31 0.07647 -0.00004 0.00000 -0.00513 -0.00514 0.07133 D32 1.80878 0.00076 0.00000 0.01589 0.01586 1.82464 D33 -1.88035 0.00127 0.00000 0.00484 0.00482 -1.87553 D34 1.15810 0.00074 0.00000 0.00811 0.00820 1.16630 D35 -1.61340 0.00057 0.00000 -0.00252 -0.00244 -1.61583 D36 -0.31014 -0.00007 0.00000 -0.00925 -0.00923 -0.31938 D37 -3.08164 -0.00024 0.00000 -0.01989 -0.01987 -3.10151 D38 -2.87740 -0.00039 0.00000 0.00416 0.00420 -2.87320 D39 0.63429 -0.00056 0.00000 -0.00648 -0.00643 0.62786 D40 1.61548 0.00030 0.00000 -0.00490 -0.00490 1.61058 D41 3.11109 -0.00050 0.00000 -0.00816 -0.00813 3.10296 D42 -0.63854 0.00010 0.00000 0.00636 0.00652 -0.63202 D43 -1.15612 0.00025 0.00000 -0.01537 -0.01539 -1.17152 D44 0.33949 -0.00055 0.00000 -0.01863 -0.01862 0.32087 D45 2.87304 0.00004 0.00000 -0.00411 -0.00397 2.86907 D46 -0.07096 -0.00013 0.00000 -0.00031 -0.00032 -0.07128 D47 1.88991 -0.00148 0.00000 -0.01464 -0.01470 1.87521 D48 -1.83100 -0.00062 0.00000 0.00069 0.00067 -1.83033 Item Value Threshold Converged? Maximum Force 0.004317 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.061807 0.001800 NO RMS Displacement 0.012989 0.001200 NO Predicted change in Energy=-2.906964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245484 -1.955022 0.381267 2 1 0 1.149148 -1.425365 0.627818 3 1 0 0.209951 -2.959643 0.760869 4 6 0 -0.943722 -1.245417 0.272218 5 1 0 -0.889252 -0.179104 0.139683 6 6 0 -2.118031 -1.892506 -0.091294 7 1 0 -3.017582 -1.313332 -0.206124 8 1 0 -2.290495 -2.893882 0.255812 9 6 0 -1.744669 -2.376880 -2.015746 10 1 0 -2.649476 -2.903277 -2.264736 11 1 0 -1.712911 -1.371157 -2.391839 12 6 0 -0.558979 -3.093280 -1.904305 13 1 0 -0.620693 -4.159223 -1.772268 14 6 0 0.619571 -2.454317 -1.537762 15 1 0 1.515902 -3.038698 -1.423855 16 1 0 0.795730 -1.455481 -1.889907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076073 0.000000 3 H 1.074534 1.803830 0.000000 4 C 1.389115 2.130478 2.123278 0.000000 5 H 2.121290 2.438548 3.053771 1.075897 0.000000 6 C 2.411104 3.377840 2.698974 1.389197 2.121083 7 H 3.377039 4.250841 3.749984 2.129395 2.436359 8 H 2.707099 3.758467 2.551791 2.128733 3.057284 9 C 3.143938 4.033360 3.445250 2.675165 3.194970 10 H 4.035011 4.998064 4.163386 3.477677 4.037417 11 H 3.444753 4.160847 4.019981 2.775727 2.916848 12 C 2.677057 3.480128 2.777096 2.880951 3.574827 13 H 3.201012 4.045582 2.923310 3.574148 4.423689 14 C 2.017896 2.455388 2.388901 2.679804 3.204209 15 H 2.459020 2.635662 2.546523 3.484576 4.050517 16 H 2.389674 2.542588 3.103587 2.782913 2.930450 6 7 8 9 10 6 C 0.000000 7 H 1.076021 0.000000 8 H 1.073769 1.800049 0.000000 9 C 2.019290 2.454826 2.392738 0.000000 10 H 2.455187 2.627035 2.546001 1.075995 0.000000 11 H 2.393415 2.546146 3.108432 1.074213 1.800195 12 C 2.675726 3.478040 2.775610 1.389788 2.129833 13 H 3.194635 4.036951 2.915893 2.121167 2.436367 14 C 3.146802 4.037819 3.446535 2.413317 3.378865 15 H 4.036699 5.001223 4.163041 3.379299 4.251564 16 H 3.451956 4.170932 4.024660 2.705261 3.755803 11 12 13 14 15 11 H 0.000000 12 C 2.129544 0.000000 13 H 3.057796 1.075860 0.000000 14 C 2.709825 1.389823 2.121309 0.000000 15 H 3.760707 2.130480 2.437623 1.076051 0.000000 16 H 2.559750 2.125519 3.054556 1.073644 1.800674 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 0.956839 1.221320 -0.252911 2 1 0 1.265816 2.145370 0.203815 3 1 0 0.804127 1.287764 -1.314460 4 6 0 1.413783 0.021296 0.276982 5 1 0 1.804986 0.024217 1.279233 6 6 0 0.995139 -1.189469 -0.260283 7 1 0 1.333489 -2.104918 0.192809 8 1 0 0.840072 -1.263767 -1.320195 9 6 0 -0.955549 -1.220682 0.260653 10 1 0 -1.264846 -2.146431 -0.192214 11 1 0 -0.798633 -1.290097 1.321074 12 6 0 -1.413102 -0.023446 -0.276730 13 1 0 -1.803287 -0.033559 -1.279292 14 6 0 -0.996520 1.192273 0.252509 15 1 0 -1.337612 2.104490 -0.205096 16 1 0 -0.847651 1.269171 1.312998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920445 4.0346907 2.4719544 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7786082694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619306249 A.U. after 13 cycles Convg = 0.4883D-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 0.000003945 -0.000982367 0.000472995 2 1 -0.000052344 -0.000235738 0.000092258 3 1 0.000707634 0.000159299 0.000087865 4 6 0.000013390 0.000288524 -0.000813333 5 1 -0.000110225 0.000000666 0.000081252 6 6 -0.000474895 0.000874948 -0.000107008 7 1 -0.000055919 0.000041500 0.000023765 8 1 0.000278351 -0.000360244 0.000122705 9 6 0.000108020 -0.000716201 -0.000228017 10 1 -0.000044919 -0.000093021 0.000007461 11 1 0.000341518 0.000047405 0.000143959 12 6 -0.000312762 0.000358782 0.000520820 13 1 -0.000044918 -0.000034641 -0.000148328 14 6 -0.000484882 0.000113201 -0.000482604 15 1 -0.000080258 0.000005040 0.000287263 16 1 0.000208264 0.000532846 -0.000061053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982367 RMS 0.000351609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000602991 RMS 0.000192031 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 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04720 0.00336 0.00954 0.01099 0.01185 Eigenvalues --- 0.01570 0.01659 0.02260 0.02399 0.02421 Eigenvalues --- 0.02720 0.02850 0.03103 0.03743 0.03835 Eigenvalues --- 0.04086 0.05810 0.06356 0.06613 0.06762 Eigenvalues --- 0.07272 0.07569 0.08425 0.09633 0.13872 Eigenvalues --- 0.13947 0.14246 0.16240 0.21310 0.25775 Eigenvalues --- 0.30330 0.35611 0.38396 0.38815 0.39053 Eigenvalues --- 0.40266 0.40362 0.40375 0.40406 0.46432 Eigenvalues --- 0.47098 0.54639 Eigenvectors required to have negative eigenvalues: R10 A30 D47 R11 A16 1 0.20157 0.19999 0.19985 0.19756 -0.19607 A19 A17 A24 A34 D42 1 -0.19500 0.19388 0.19221 -0.19032 -0.18601 RFO step: Lambda0=1.899897811D-06 Lambda=-6.14283644D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00500001 RMS(Int)= 0.00003456 Iteration 2 RMS(Cart)= 0.00003179 RMS(Int)= 0.00002095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00014 0.00000 -0.00019 -0.00019 2.03329 R2 2.03058 -0.00034 0.00000 -0.00149 -0.00151 2.02907 R3 2.62505 0.00060 0.00000 0.00366 0.00365 2.62870 R4 4.51583 0.00016 0.00000 0.00364 0.00363 4.51946 R5 4.51437 0.00003 0.00000 -0.00183 -0.00182 4.51254 R6 2.03315 -0.00001 0.00000 -0.00021 -0.00021 2.03294 R7 2.62520 0.00002 0.00000 -0.00098 -0.00096 2.62424 R8 2.03338 0.00007 0.00000 -0.00015 -0.00015 2.03324 R9 2.02913 0.00045 0.00000 0.00105 0.00107 2.03020 R10 4.52290 -0.00020 0.00000 0.00003 0.00004 4.52294 R11 4.52162 -0.00004 0.00000 -0.00244 -0.00245 4.51917 R12 2.03334 0.00008 0.00000 -0.00006 -0.00006 2.03328 R13 2.02997 0.00022 0.00000 -0.00071 -0.00070 2.02926 R14 2.62632 -0.00055 0.00000 -0.00323 -0.00322 2.62310 R15 2.03308 0.00002 0.00000 -0.00008 -0.00008 2.03300 R16 2.62639 0.00001 0.00000 0.00099 0.00098 2.62736 R17 2.03344 -0.00004 0.00000 -0.00009 -0.00009 2.03335 R18 2.02889 0.00024 0.00000 0.00316 0.00316 2.03205 A1 1.98998 -0.00037 0.00000 -0.00419 -0.00421 1.98578 A2 2.07770 -0.00006 0.00000 -0.00219 -0.00222 2.07549 A3 1.49221 0.00005 0.00000 -0.00347 -0.00349 1.48872 A4 2.06806 0.00053 0.00000 0.01250 0.01248 2.08053 A5 2.13982 0.00029 0.00000 -0.00066 -0.00063 2.13919 A6 1.58653 -0.00058 0.00000 -0.00844 -0.00844 1.57809 A7 0.99636 -0.00017 0.00000 0.00072 0.00069 0.99705 A8 2.06305 0.00003 0.00000 0.00055 0.00052 2.06357 A9 2.10164 0.00008 0.00000 -0.00011 -0.00011 2.10153 A10 2.06260 -0.00007 0.00000 0.00272 0.00270 2.06530 A11 2.07589 0.00017 0.00000 0.00511 0.00511 2.08099 A12 2.07782 -0.00030 0.00000 -0.01068 -0.01068 2.06714 A13 1.57777 0.00010 0.00000 -0.00372 -0.00375 1.57402 A14 1.98470 0.00013 0.00000 0.00424 0.00423 1.98894 A15 1.49240 0.00008 0.00000 0.01115 0.01115 1.50355 A16 2.14247 -0.00009 0.00000 -0.00159 -0.00170 2.14077 A17 0.99437 0.00006 0.00000 0.00228 0.00227 0.99664 A18 1.49287 0.00003 0.00000 0.01153 0.01153 1.50440 A19 2.14292 -0.00007 0.00000 0.00123 0.00114 2.14406 A20 1.57791 0.00020 0.00000 -0.00299 -0.00303 1.57488 A21 1.98436 0.00017 0.00000 0.00339 0.00337 1.98773 A22 2.07577 0.00013 0.00000 0.00478 0.00476 2.08053 A23 2.07769 -0.00035 0.00000 -0.01173 -0.01173 2.06596 A24 0.99385 0.00011 0.00000 0.00108 0.00106 0.99491 A25 2.06193 0.00000 0.00000 0.00390 0.00389 2.06582 A26 2.10321 0.00003 0.00000 -0.00379 -0.00379 2.09942 A27 2.06211 0.00001 0.00000 0.00221 0.00220 2.06431 A28 1.58191 0.00003 0.00000 0.00099 0.00098 1.58289 A29 1.49682 -0.00030 0.00000 -0.00920 -0.00921 1.48762 A30 2.14185 0.00005 0.00000 0.00063 0.00064 2.14249 A31 2.07670 -0.00009 0.00000 -0.00090 -0.00090 2.07580 A32 2.07184 0.00017 0.00000 0.00333 0.00332 2.07516 A33 1.98590 0.00001 0.00000 0.00121 0.00120 1.98710 A34 0.99562 -0.00019 0.00000 -0.00145 -0.00147 0.99415 D1 -1.82590 -0.00007 0.00000 0.00522 0.00521 -1.82069 D2 1.87697 -0.00022 0.00000 -0.00432 -0.00434 1.87263 D3 -0.07109 -0.00010 0.00000 -0.00280 -0.00280 -0.07389 D4 0.31910 -0.00006 0.00000 -0.01321 -0.01320 0.30589 D5 3.10145 0.00004 0.00000 -0.00288 -0.00288 3.09857 D6 2.87098 0.00001 0.00000 -0.00349 -0.00346 2.86752 D7 -0.62985 0.00011 0.00000 0.00684 0.00687 -0.62298 D8 -1.17054 0.00020 0.00000 -0.00461 -0.00461 -1.17515 D9 1.61181 0.00030 0.00000 0.00572 0.00572 1.61753 D10 2.17882 -0.00014 0.00000 -0.00132 -0.00133 2.17749 D11 0.15879 0.00021 0.00000 0.00622 0.00622 0.16500 D12 -2.02629 -0.00015 0.00000 -0.00274 -0.00272 -2.02902 D13 -2.02824 -0.00008 0.00000 0.00098 0.00100 -2.02723 D14 2.17764 0.00000 0.00000 0.00170 0.00170 2.17934 D15 0.15897 0.00019 0.00000 0.00632 0.00633 0.16530 D16 -3.10027 -0.00004 0.00000 -0.00997 -0.00998 -3.11025 D17 0.62789 -0.00008 0.00000 -0.00893 -0.00890 0.61899 D18 -1.61522 0.00009 0.00000 0.00051 0.00050 -1.61472 D19 -0.31782 0.00008 0.00000 -0.00008 -0.00008 -0.31791 D20 -2.87285 0.00004 0.00000 0.00096 0.00100 -2.87185 D21 1.16723 0.00021 0.00000 0.01040 0.01040 1.17762 D22 -1.87508 0.00015 0.00000 0.00525 0.00520 -1.86988 D23 1.82401 0.00009 0.00000 0.00563 0.00561 1.82961 D24 0.07131 -0.00006 0.00000 -0.01126 -0.01127 0.06005 D25 2.03240 -0.00019 0.00000 0.00790 0.00791 2.04031 D26 -2.17381 -0.00004 0.00000 0.01296 0.01295 -2.16086 D27 -0.15944 0.00015 0.00000 0.02525 0.02524 -0.13420 D28 -2.17384 -0.00006 0.00000 0.01284 0.01283 -2.16101 D29 -0.15948 0.00015 0.00000 0.02501 0.02503 -0.13445 D30 2.03251 -0.00018 0.00000 0.00819 0.00820 2.04071 D31 0.07133 -0.00005 0.00000 -0.01102 -0.01106 0.06027 D32 1.82464 0.00007 0.00000 0.00736 0.00733 1.83197 D33 -1.87553 0.00004 0.00000 0.00301 0.00298 -1.87255 D34 1.16630 0.00024 0.00000 0.00986 0.00985 1.17615 D35 -1.61583 0.00009 0.00000 0.00215 0.00214 -1.61369 D36 -0.31938 0.00011 0.00000 -0.00147 -0.00147 -0.32085 D37 -3.10151 -0.00005 0.00000 -0.00918 -0.00918 -3.11069 D38 -2.87320 0.00014 0.00000 0.00393 0.00395 -2.86924 D39 0.62786 -0.00001 0.00000 -0.00377 -0.00376 0.62410 D40 1.61058 0.00039 0.00000 0.00743 0.00744 1.61802 D41 3.10296 0.00007 0.00000 -0.00252 -0.00252 3.10044 D42 -0.63202 0.00023 0.00000 0.00445 0.00445 -0.62757 D43 -1.17152 0.00024 0.00000 -0.00062 -0.00061 -1.17213 D44 0.32087 -0.00009 0.00000 -0.01056 -0.01056 0.31030 D45 2.86907 0.00008 0.00000 -0.00359 -0.00359 2.86547 D46 -0.07128 -0.00007 0.00000 -0.00281 -0.00281 -0.07408 D47 1.87521 0.00017 0.00000 0.00219 0.00218 1.87739 D48 -1.83033 0.00029 0.00000 0.00808 0.00808 -1.82225 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.021752 0.001800 NO RMS Displacement 0.004998 0.001200 NO Predicted change in Energy=-2.984414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243997 -1.958530 0.383593 2 1 0 1.148578 -1.428801 0.626151 3 1 0 0.216592 -2.963586 0.760452 4 6 0 -0.943937 -1.243854 0.269297 5 1 0 -0.885895 -0.177290 0.141285 6 6 0 -2.119777 -1.888046 -0.092461 7 1 0 -3.021709 -1.312013 -0.203624 8 1 0 -2.282742 -2.890385 0.258184 9 6 0 -1.746073 -2.381023 -2.015917 10 1 0 -2.651941 -2.902400 -2.271403 11 1 0 -1.701400 -1.376508 -2.392859 12 6 0 -0.561864 -3.096276 -1.902625 13 1 0 -0.619288 -4.162896 -1.774524 14 6 0 0.614620 -2.451472 -1.537710 15 1 0 1.511927 -3.033316 -1.419068 16 1 0 0.788887 -1.450190 -1.888943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075971 0.000000 3 H 1.073737 1.800611 0.000000 4 C 1.391047 2.130767 2.132027 0.000000 5 H 2.123248 2.437305 3.059785 1.075785 0.000000 6 C 2.412265 3.377788 2.709772 1.388687 2.122212 7 H 3.380480 4.253641 3.760815 2.132004 2.443002 8 H 2.696014 3.747744 2.550353 2.122166 3.053806 9 C 3.145875 4.033145 3.449588 2.675590 3.201541 10 H 4.040588 5.001125 4.174251 3.481840 4.045516 11 H 3.439768 4.152051 4.017572 2.770997 2.919770 12 C 2.677811 3.478620 2.777693 2.880051 3.578134 13 H 3.203430 4.045228 2.926286 3.578185 4.430175 14 C 2.017860 2.452195 2.387935 2.674456 3.200386 15 H 2.452020 2.624769 2.536349 3.476208 4.042417 16 H 2.391597 2.540774 3.104381 2.775473 2.923524 6 7 8 9 10 6 C 0.000000 7 H 1.075943 0.000000 8 H 1.074334 1.802941 0.000000 9 C 2.020487 2.460576 2.391442 0.000000 10 H 2.461687 2.634723 2.556415 1.075966 0.000000 11 H 2.393437 2.557367 3.107702 1.073840 1.801840 12 C 2.676492 3.481528 2.770001 1.388082 2.131198 13 H 3.202460 4.045601 2.918606 2.122023 2.442829 14 C 3.143742 4.037454 3.436943 2.409671 3.378174 15 H 4.032469 4.999405 4.151279 3.375838 4.252224 16 H 3.446649 4.168937 4.014875 2.703441 3.754262 11 12 13 14 15 11 H 0.000000 12 C 2.120489 0.000000 13 H 3.052419 1.075818 0.000000 14 C 2.692726 1.390341 2.123106 0.000000 15 H 3.744163 2.130353 2.438110 1.076002 0.000000 16 H 2.541828 2.129393 3.058566 1.075314 1.802736 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 0.989238 1.196012 -0.257082 2 1 0 1.319770 2.111237 0.202076 3 1 0 0.833298 1.274897 -1.316502 4 6 0 1.412351 -0.016152 0.278311 5 1 0 1.808186 -0.020186 1.278617 6 6 0 0.964035 -1.216121 -0.257915 7 1 0 1.280371 -2.142202 0.189251 8 1 0 0.806945 -1.275319 -1.319053 9 6 0 -0.989512 -1.194880 0.257420 10 1 0 -1.326977 -2.114093 -0.188525 11 1 0 -0.836472 -1.256813 1.318493 12 6 0 -1.413215 0.013460 -0.278457 13 1 0 -1.809094 0.018118 -1.278779 14 6 0 -0.961974 1.214634 0.256903 15 1 0 -1.273975 2.137787 -0.199412 16 1 0 -0.807585 1.284850 1.318757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947828 4.0341301 2.4735080 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7993116279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619287502 A.U. after 12 cycles Convg = 0.3130D-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 -0.000362541 0.001321425 -0.001469849 2 1 -0.000033049 0.000038379 0.000347649 3 1 -0.000609887 -0.000106755 0.000409275 4 6 0.000831096 -0.000665531 0.000820918 5 1 0.000120764 -0.000060962 -0.000189802 6 6 0.000359734 -0.000686477 0.000785631 7 1 0.000166159 0.000048524 -0.000213098 8 1 -0.000707171 0.000043748 -0.000271682 9 6 0.000027687 0.000433586 -0.001188228 10 1 -0.000021188 -0.000057143 0.000402582 11 1 -0.000811808 0.000505823 0.000093565 12 6 0.000977715 -0.000138416 0.000277993 13 1 0.000016774 0.000049338 0.000216815 14 6 0.000051786 -0.000011835 0.000103292 15 1 0.000150191 0.000098600 -0.000316242 16 1 -0.000156263 -0.000812305 0.000191182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469849 RMS 0.000522455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001138571 RMS 0.000252721 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 13 14 15 16 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 --- -0.05102 -0.00074 0.00835 0.01178 0.01290 Eigenvalues --- 0.01573 0.01661 0.02239 0.02413 0.02589 Eigenvalues --- 0.02728 0.03009 0.03244 0.03718 0.03830 Eigenvalues --- 0.04020 0.05823 0.06511 0.06750 0.07140 Eigenvalues --- 0.07462 0.08177 0.08562 0.09595 0.13932 Eigenvalues --- 0.13963 0.14272 0.16295 0.21503 0.25805 Eigenvalues --- 0.31069 0.35723 0.38390 0.38817 0.39055 Eigenvalues --- 0.40267 0.40362 0.40371 0.40404 0.46459 Eigenvalues --- 0.47163 0.54662 Eigenvectors required to have negative eigenvalues: A16 A17 A19 A30 D47 1 -0.20435 0.19946 -0.19866 0.19788 0.19691 A24 R10 R5 A34 R11 1 0.19633 0.19542 -0.18921 -0.18903 0.18840 RFO step: Lambda0=6.813745753D-08 Lambda=-7.47598459D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07431436 RMS(Int)= 0.01443288 Iteration 2 RMS(Cart)= 0.00918475 RMS(Int)= 0.00274531 Iteration 3 RMS(Cart)= 0.00016337 RMS(Int)= 0.00274088 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00274088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 0.00007 0.00000 0.00218 0.00218 2.03548 R2 2.02907 0.00030 0.00000 -0.00144 -0.00352 2.02555 R3 2.62870 -0.00114 0.00000 0.00442 0.00255 2.63125 R4 4.51946 -0.00026 0.00000 0.03529 0.03606 4.55552 R5 4.51254 0.00011 0.00000 0.02765 0.02864 4.54118 R6 2.03294 -0.00003 0.00000 0.00113 0.00113 2.03407 R7 2.62424 0.00026 0.00000 -0.00009 0.00149 2.62572 R8 2.03324 -0.00009 0.00000 0.00298 0.00298 2.03622 R9 2.03020 -0.00025 0.00000 -0.00256 -0.00065 2.02955 R10 4.52294 0.00027 0.00000 -0.06354 -0.06444 4.45850 R11 4.51917 0.00016 0.00000 -0.08100 -0.08166 4.43751 R12 2.03328 -0.00005 0.00000 0.00216 0.00216 2.03544 R13 2.02926 0.00010 0.00000 -0.00777 -0.00552 2.02374 R14 2.62310 0.00092 0.00000 -0.00816 -0.00660 2.61650 R15 2.03300 -0.00002 0.00000 0.00094 0.00094 2.03394 R16 2.62736 -0.00038 0.00000 -0.00317 -0.00505 2.62231 R17 2.03335 0.00004 0.00000 0.00124 0.00124 2.03459 R18 2.03205 -0.00051 0.00000 0.00949 0.00768 2.03973 A1 1.98578 0.00015 0.00000 0.00970 0.00987 1.99565 A2 2.07549 0.00013 0.00000 -0.01585 -0.01471 2.06078 A3 1.48872 0.00012 0.00000 -0.00441 -0.00515 1.48358 A4 2.08053 -0.00055 0.00000 0.03908 0.03629 2.11682 A5 2.13919 -0.00016 0.00000 -0.00270 -0.00038 2.13881 A6 1.57809 0.00060 0.00000 -0.05842 -0.05994 1.51815 A7 0.99705 0.00001 0.00000 0.00695 0.00442 1.00147 A8 2.06357 -0.00009 0.00000 -0.01910 -0.01950 2.04406 A9 2.10153 0.00010 0.00000 0.03349 0.03189 2.13342 A10 2.06530 -0.00003 0.00000 -0.02651 -0.02538 2.03992 A11 2.08099 -0.00010 0.00000 -0.04170 -0.04172 2.03928 A12 2.06714 0.00026 0.00000 0.05637 0.05871 2.12585 A13 1.57402 -0.00010 0.00000 0.11310 0.11026 1.68428 A14 1.98894 -0.00004 0.00000 -0.03908 -0.04131 1.94763 A15 1.50355 -0.00025 0.00000 -0.07215 -0.06842 1.43514 A16 2.14077 0.00008 0.00000 -0.02258 -0.03509 2.10568 A17 0.99664 -0.00002 0.00000 0.00244 -0.00441 0.99223 A18 1.50440 -0.00023 0.00000 -0.05985 -0.05526 1.44914 A19 2.14406 -0.00004 0.00000 -0.00688 -0.02016 2.12390 A20 1.57488 -0.00031 0.00000 0.13486 0.13253 1.70741 A21 1.98773 -0.00004 0.00000 -0.04459 -0.04740 1.94034 A22 2.08053 -0.00006 0.00000 -0.04391 -0.04493 2.03560 A23 2.06596 0.00040 0.00000 0.03604 0.03654 2.10249 A24 0.99491 -0.00005 0.00000 -0.00560 -0.01231 0.98260 A25 2.06582 -0.00010 0.00000 -0.02166 -0.02044 2.04538 A26 2.09942 0.00014 0.00000 0.02408 0.02231 2.12173 A27 2.06431 -0.00007 0.00000 -0.01527 -0.01574 2.04857 A28 1.58289 -0.00007 0.00000 -0.03547 -0.03736 1.54553 A29 1.48762 0.00028 0.00000 0.01681 0.01621 1.50383 A30 2.14249 0.00004 0.00000 -0.00348 -0.00146 2.14104 A31 2.07580 0.00014 0.00000 -0.01142 -0.00933 2.06648 A32 2.07516 -0.00013 0.00000 0.01844 0.01633 2.09149 A33 1.98710 -0.00011 0.00000 0.00391 0.00440 1.99150 A34 0.99415 0.00013 0.00000 0.00417 0.00174 0.99589 D1 -1.82069 -0.00009 0.00000 0.01799 0.01740 -1.80329 D2 1.87263 0.00032 0.00000 -0.03449 -0.03796 1.83467 D3 -0.07389 0.00008 0.00000 0.01774 0.01760 -0.05630 D4 0.30589 0.00027 0.00000 0.01890 0.01936 0.32525 D5 3.09857 0.00022 0.00000 -0.02529 -0.02561 3.07297 D6 2.86752 -0.00018 0.00000 0.08329 0.08521 2.95273 D7 -0.62298 -0.00023 0.00000 0.03911 0.04024 -0.58274 D8 -1.17515 -0.00019 0.00000 0.05564 0.05692 -1.11823 D9 1.61753 -0.00025 0.00000 0.01145 0.01195 1.62948 D10 2.17749 0.00008 0.00000 -0.03118 -0.03057 2.14692 D11 0.16500 -0.00015 0.00000 -0.03936 -0.03895 0.12605 D12 -2.02902 0.00015 0.00000 -0.04168 -0.03845 -2.06747 D13 -2.02723 0.00007 0.00000 -0.03311 -0.02996 -2.05719 D14 2.17934 -0.00007 0.00000 -0.02424 -0.02315 2.15620 D15 0.16530 -0.00013 0.00000 -0.03954 -0.03912 0.12618 D16 -3.11025 0.00009 0.00000 0.04069 0.04343 -3.06682 D17 0.61899 -0.00011 0.00000 0.09767 0.10084 0.71983 D18 -1.61472 -0.00025 0.00000 0.02304 0.02367 -1.59105 D19 -0.31791 0.00002 0.00000 -0.00207 -0.00033 -0.31823 D20 -2.87185 -0.00018 0.00000 0.05491 0.05708 -2.81477 D21 1.17762 -0.00032 0.00000 -0.01972 -0.02008 1.15754 D22 -1.86988 0.00001 0.00000 -0.05158 -0.05137 -1.92126 D23 1.82961 -0.00016 0.00000 0.00552 0.00570 1.83532 D24 0.06005 0.00016 0.00000 0.14316 0.13901 0.19906 D25 2.04031 -0.00008 0.00000 -0.17054 -0.16778 1.87254 D26 -2.16086 -0.00016 0.00000 -0.21843 -0.21993 -2.38079 D27 -0.13420 -0.00036 0.00000 -0.32030 -0.31735 -0.45155 D28 -2.16101 -0.00014 0.00000 -0.22516 -0.22579 -2.38680 D29 -0.13445 -0.00035 0.00000 -0.32207 -0.32169 -0.45613 D30 2.04071 -0.00011 0.00000 -0.17311 -0.16963 1.87108 D31 0.06027 0.00015 0.00000 0.14477 0.14291 0.20318 D32 1.83197 -0.00022 0.00000 0.02802 0.02829 1.86027 D33 -1.87255 0.00028 0.00000 -0.07690 -0.07604 -1.94859 D34 1.17615 -0.00030 0.00000 -0.01074 -0.01133 1.16482 D35 -1.61369 -0.00022 0.00000 0.03315 0.03359 -1.58010 D36 -0.32085 0.00014 0.00000 -0.01932 -0.01696 -0.33782 D37 -3.11069 0.00022 0.00000 0.02457 0.02796 -3.08274 D38 -2.86924 -0.00040 0.00000 0.08954 0.09158 -2.77766 D39 0.62410 -0.00032 0.00000 0.13343 0.13650 0.76060 D40 1.61802 -0.00026 0.00000 -0.00471 -0.00366 1.61435 D41 3.10044 0.00001 0.00000 -0.00472 -0.00518 3.09527 D42 -0.62757 -0.00020 0.00000 0.01657 0.01757 -0.61000 D43 -1.17213 -0.00018 0.00000 0.04042 0.04225 -1.12988 D44 0.31030 0.00010 0.00000 0.04041 0.04073 0.35104 D45 2.86547 -0.00012 0.00000 0.06170 0.06349 2.92896 D46 -0.07408 0.00005 0.00000 0.01809 0.01790 -0.05619 D47 1.87739 -0.00014 0.00000 -0.01992 -0.02311 1.85429 D48 -1.82225 -0.00026 0.00000 -0.00494 -0.00593 -1.82818 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.302113 0.001800 NO RMS Displacement 0.077798 0.001200 NO Predicted change in Energy=-2.915483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247108 -2.017265 0.414636 2 1 0 1.154242 -1.495566 0.669865 3 1 0 0.222726 -3.041379 0.730086 4 6 0 -0.922329 -1.272864 0.284042 5 1 0 -0.814821 -0.211723 0.139046 6 6 0 -2.123003 -1.843639 -0.119980 7 1 0 -2.956469 -1.175323 -0.260478 8 1 0 -2.442613 -2.803784 0.239780 9 6 0 -1.758468 -2.424818 -1.974382 10 1 0 -2.615388 -3.035284 -2.205009 11 1 0 -1.837655 -1.458988 -2.430196 12 6 0 -0.535892 -3.071265 -1.907254 13 1 0 -0.550791 -4.138473 -1.768324 14 6 0 0.623465 -2.397462 -1.550181 15 1 0 1.538714 -2.959063 -1.471995 16 1 0 0.761146 -1.369690 -1.849826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077127 0.000000 3 H 1.071873 1.805792 0.000000 4 C 1.392398 2.123818 2.153544 0.000000 5 H 2.112730 2.409820 3.071284 1.076385 0.000000 6 C 2.435855 3.389004 2.767606 1.389474 2.107507 7 H 3.380466 4.226823 3.817154 2.108018 2.382184 8 H 2.807808 3.851464 2.720457 2.157994 3.062456 9 C 3.145766 4.042206 3.408728 2.669571 3.202318 10 H 4.011581 4.984550 4.082856 3.488258 4.087680 11 H 3.570852 4.308499 4.091029 2.870463 3.033623 12 C 2.667429 3.461346 2.744441 2.861006 3.527340 13 H 3.146662 3.979555 2.836195 3.544286 4.373459 14 C 2.036345 2.454331 2.403090 2.649259 3.114420 15 H 2.472772 2.622443 2.566664 3.461743 3.960108 16 H 2.410680 2.553274 3.120959 2.719717 2.789296 6 7 8 9 10 6 C 0.000000 7 H 1.077520 0.000000 8 H 1.073991 1.779380 0.000000 9 C 1.977236 2.435963 2.348230 0.000000 10 H 2.451490 2.712377 2.461795 1.077111 0.000000 11 H 2.359339 2.457619 3.050119 1.070918 1.772085 12 C 2.687068 3.487931 2.883901 1.384591 2.101013 13 H 3.233443 4.103796 3.064778 2.106550 2.381235 14 C 3.145677 3.996609 3.573499 2.419566 3.365380 15 H 4.059592 4.985596 4.336502 3.377753 4.218966 16 H 3.396368 4.047773 4.084991 2.734459 3.781711 11 12 13 14 15 11 H 0.000000 12 C 2.137169 0.000000 13 H 3.045280 1.076316 0.000000 14 C 2.777098 1.387667 2.111299 0.000000 15 H 3.816836 2.122740 2.417612 1.076656 0.000000 16 H 2.664314 2.140318 3.064961 1.079379 1.809275 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 0.987300 1.200887 -0.312843 2 1 0 1.321793 2.120976 0.136327 3 1 0 0.776322 1.272218 -1.361324 4 6 0 1.403137 0.002390 0.261140 5 1 0 1.767060 0.043419 1.273307 6 6 0 0.960093 -1.232087 -0.197569 7 1 0 1.281017 -2.100017 0.354479 8 1 0 0.861994 -1.444433 -1.245778 9 6 0 -0.977937 -1.202794 0.193127 10 1 0 -1.340890 -2.065856 -0.339373 11 1 0 -0.900911 -1.400144 1.242882 12 6 0 -1.410015 0.032484 -0.259078 13 1 0 -1.795889 0.081423 -1.262653 14 6 0 -0.952405 1.213961 0.306894 15 1 0 -1.288666 2.146697 -0.112775 16 1 0 -0.742877 1.256680 1.364879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5523703 4.0803204 2.4716811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8715571248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617170819 A.U. after 12 cycles Convg = 0.5580D-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 -0.006729596 0.011149560 -0.000928489 2 1 -0.000257103 -0.001481198 0.000612408 3 1 -0.002511800 -0.000201422 0.001352722 4 6 0.012992029 -0.003865438 0.003569511 5 1 0.000426111 0.000131447 0.002135457 6 6 -0.009560312 -0.004485620 -0.006281102 7 1 -0.000174621 -0.000205323 -0.001135722 8 1 0.005322856 -0.001309502 0.003421756 9 6 -0.014514156 0.004766197 -0.004046453 10 1 -0.001801394 0.000022969 0.002474979 11 1 0.004486909 0.004414488 -0.000013281 12 6 0.013749706 -0.003020439 0.006359372 13 1 0.001099244 -0.000368066 -0.001321713 14 6 -0.001707555 -0.002559936 -0.008215200 15 1 0.000222653 0.001150627 0.000960413 16 1 -0.001042970 -0.004138345 0.001055343 ------------------------------------------------------------------- Cartesian Forces: Max 0.014514156 RMS 0.005032472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012377920 RMS 0.002215554 Search for a saddle point. Step number 21 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 16 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05315 0.00526 0.00934 0.01195 0.01302 Eigenvalues --- 0.01572 0.01676 0.02240 0.02451 0.02616 Eigenvalues --- 0.02751 0.03009 0.03505 0.03686 0.03965 Eigenvalues --- 0.04257 0.05770 0.06456 0.06756 0.07110 Eigenvalues --- 0.07499 0.08068 0.08474 0.09532 0.13768 Eigenvalues --- 0.13831 0.14086 0.16012 0.21582 0.25483 Eigenvalues --- 0.31536 0.35474 0.38138 0.38809 0.39049 Eigenvalues --- 0.40266 0.40362 0.40385 0.40404 0.46479 Eigenvalues --- 0.47074 0.54535 Eigenvectors required to have negative eigenvalues: R11 R10 A30 D47 A24 1 0.22790 0.21543 0.18637 0.18609 0.18407 D38 R5 A19 A34 A17 1 -0.18345 -0.18228 -0.18033 -0.17850 0.17828 RFO step: Lambda0=1.386084481D-03 Lambda=-4.32903994D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04475557 RMS(Int)= 0.00200275 Iteration 2 RMS(Cart)= 0.00213228 RMS(Int)= 0.00109423 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00109423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03548 -0.00079 0.00000 -0.00260 -0.00260 2.03288 R2 2.02555 0.00096 0.00000 0.00471 0.00374 2.02928 R3 2.63125 -0.01031 0.00000 -0.00581 -0.00654 2.62471 R4 4.55552 0.00049 0.00000 -0.02951 -0.02929 4.52624 R5 4.54118 0.00167 0.00000 -0.01956 -0.01895 4.52223 R6 2.03407 -0.00012 0.00000 -0.00060 -0.00060 2.03348 R7 2.62572 0.00689 0.00000 -0.00125 -0.00051 2.62522 R8 2.03622 0.00016 0.00000 -0.00183 -0.00183 2.03438 R9 2.02955 -0.00039 0.00000 -0.00035 0.00054 2.03009 R10 4.45850 0.00050 0.00000 0.04816 0.04773 4.50623 R11 4.43751 -0.00031 0.00000 0.06859 0.06815 4.50566 R12 2.03544 0.00089 0.00000 -0.00068 -0.00068 2.03476 R13 2.02374 0.00196 0.00000 0.00658 0.00763 2.03137 R14 2.61650 0.01238 0.00000 0.00862 0.00929 2.62579 R15 2.03394 0.00018 0.00000 -0.00058 -0.00058 2.03336 R16 2.62231 -0.00542 0.00000 0.00468 0.00388 2.62619 R17 2.03459 -0.00034 0.00000 -0.00146 -0.00146 2.03313 R18 2.03973 -0.00263 0.00000 -0.00855 -0.00927 2.03046 A1 1.99565 -0.00033 0.00000 -0.01063 -0.01085 1.98480 A2 2.06078 0.00109 0.00000 0.01855 0.01820 2.07897 A3 1.48358 0.00130 0.00000 0.02026 0.01948 1.50306 A4 2.11682 -0.00130 0.00000 -0.04024 -0.04201 2.07481 A5 2.13881 -0.00242 0.00000 0.00898 0.01018 2.14899 A6 1.51815 0.00267 0.00000 0.04457 0.04454 1.56268 A7 1.00147 0.00168 0.00000 -0.01070 -0.01180 0.98967 A8 2.04406 -0.00042 0.00000 0.01282 0.01259 2.05665 A9 2.13342 0.00023 0.00000 -0.02369 -0.02413 2.10929 A10 2.03992 0.00039 0.00000 0.01744 0.01797 2.05789 A11 2.03928 0.00049 0.00000 0.02677 0.02650 2.06578 A12 2.12585 -0.00240 0.00000 -0.03885 -0.03814 2.08772 A13 1.68428 0.00016 0.00000 -0.05867 -0.05961 1.62467 A14 1.94763 0.00124 0.00000 0.03236 0.03167 1.97930 A15 1.43514 -0.00136 0.00000 0.02932 0.03097 1.46610 A16 2.10568 0.00263 0.00000 0.02244 0.01781 2.12349 A17 0.99223 -0.00174 0.00000 0.01486 0.01274 1.00497 A18 1.44914 -0.00123 0.00000 0.01237 0.01459 1.46372 A19 2.12390 0.00193 0.00000 0.00416 -0.00072 2.12318 A20 1.70741 -0.00263 0.00000 -0.08424 -0.08494 1.62247 A21 1.94034 0.00094 0.00000 0.04041 0.03873 1.97907 A22 2.03560 0.00060 0.00000 0.03181 0.03011 2.06571 A23 2.10249 -0.00010 0.00000 -0.01109 -0.01196 2.09054 A24 0.98260 -0.00197 0.00000 0.02435 0.02217 1.00477 A25 2.04538 0.00042 0.00000 0.01320 0.01370 2.05908 A26 2.12173 -0.00009 0.00000 -0.01381 -0.01441 2.10732 A27 2.04857 -0.00027 0.00000 0.00864 0.00847 2.05705 A28 1.54553 -0.00084 0.00000 0.01905 0.01886 1.56439 A29 1.50383 0.00110 0.00000 -0.00305 -0.00350 1.50033 A30 2.14104 -0.00119 0.00000 0.00937 0.01020 2.15123 A31 2.06648 0.00062 0.00000 0.00927 0.01006 2.07654 A32 2.09149 0.00090 0.00000 -0.01668 -0.01792 2.07357 A33 1.99150 -0.00089 0.00000 -0.00453 -0.00422 1.98728 A34 0.99589 0.00199 0.00000 -0.00697 -0.00793 0.98796 D1 -1.80329 0.00027 0.00000 -0.02110 -0.02067 -1.82397 D2 1.83467 0.00107 0.00000 0.04057 0.03909 1.87376 D3 -0.05630 0.00036 0.00000 0.00299 0.00291 -0.05338 D4 0.32525 -0.00005 0.00000 0.00478 0.00528 0.33053 D5 3.07297 0.00060 0.00000 0.02793 0.02836 3.10133 D6 2.95273 -0.00129 0.00000 -0.06784 -0.06683 2.88590 D7 -0.58274 -0.00064 0.00000 -0.04469 -0.04374 -0.62648 D8 -1.11823 -0.00286 0.00000 -0.04033 -0.03995 -1.15818 D9 1.62948 -0.00220 0.00000 -0.01719 -0.01686 1.61262 D10 2.14692 -0.00066 0.00000 -0.00444 -0.00440 2.14252 D11 0.12605 -0.00062 0.00000 -0.00704 -0.00680 0.11925 D12 -2.06747 -0.00005 0.00000 0.00639 0.00771 -2.05976 D13 -2.05719 -0.00051 0.00000 -0.00450 -0.00319 -2.06039 D14 2.15620 -0.00114 0.00000 -0.01229 -0.01185 2.14435 D15 0.12618 -0.00053 0.00000 -0.00699 -0.00678 0.11940 D16 -3.06682 -0.00039 0.00000 -0.00913 -0.00833 -3.07515 D17 0.71983 0.00024 0.00000 -0.05603 -0.05478 0.66505 D18 -1.59105 -0.00181 0.00000 -0.00362 -0.00325 -1.59429 D19 -0.31823 0.00009 0.00000 0.01302 0.01363 -0.30461 D20 -2.81477 0.00072 0.00000 -0.03388 -0.03283 -2.84760 D21 1.15754 -0.00133 0.00000 0.01853 0.01871 1.17625 D22 -1.92126 -0.00126 0.00000 0.03246 0.03162 -1.88963 D23 1.83532 -0.00049 0.00000 -0.01209 -0.01255 1.82277 D24 0.19906 -0.00072 0.00000 -0.07832 -0.08068 0.11838 D25 1.87254 0.00090 0.00000 0.09463 0.09526 1.96780 D26 -2.38079 0.00130 0.00000 0.12907 0.12850 -2.25229 D27 -0.45155 0.00215 0.00000 0.18554 0.18647 -0.26508 D28 -2.38680 0.00180 0.00000 0.13637 0.13637 -2.25042 D29 -0.45613 0.00235 0.00000 0.19205 0.19110 -0.26503 D30 1.87108 0.00113 0.00000 0.09723 0.09845 1.96953 D31 0.20318 -0.00101 0.00000 -0.08425 -0.08489 0.11829 D32 1.86027 -0.00109 0.00000 -0.04048 -0.04095 1.81931 D33 -1.94859 0.00120 0.00000 0.05973 0.05976 -1.88883 D34 1.16482 -0.00126 0.00000 0.01134 0.01111 1.17593 D35 -1.58010 -0.00141 0.00000 -0.01341 -0.01344 -1.59354 D36 -0.33782 0.00135 0.00000 0.03570 0.03677 -0.30104 D37 -3.08274 0.00121 0.00000 0.01095 0.01222 -3.07051 D38 -2.77766 -0.00116 0.00000 -0.07157 -0.07085 -2.84851 D39 0.76060 -0.00130 0.00000 -0.09632 -0.09540 0.66520 D40 1.61435 -0.00180 0.00000 -0.00039 0.00024 1.61459 D41 3.09527 -0.00105 0.00000 0.00583 0.00599 3.10126 D42 -0.61000 -0.00012 0.00000 -0.01844 -0.01792 -0.62791 D43 -1.12988 -0.00210 0.00000 -0.02615 -0.02542 -1.15530 D44 0.35104 -0.00135 0.00000 -0.01994 -0.01967 0.33136 D45 2.92896 -0.00041 0.00000 -0.04421 -0.04358 2.88538 D46 -0.05619 0.00022 0.00000 0.00274 0.00270 -0.05349 D47 1.85429 -0.00120 0.00000 0.02349 0.02260 1.87689 D48 -1.82818 0.00013 0.00000 0.00465 0.00454 -1.82364 Item Value Threshold Converged? Maximum Force 0.012378 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.190317 0.001800 NO RMS Displacement 0.045274 0.001200 NO Predicted change in Energy=-1.864071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244469 -1.980621 0.386623 2 1 0 1.155094 -1.470602 0.647177 3 1 0 0.197589 -2.991551 0.745753 4 6 0 -0.932608 -1.250822 0.281585 5 1 0 -0.853531 -0.185042 0.155951 6 6 0 -2.119584 -1.864127 -0.098990 7 1 0 -2.994169 -1.249776 -0.227959 8 1 0 -2.341901 -2.854601 0.252590 9 6 0 -1.750283 -2.405174 -2.012989 10 1 0 -2.641120 -2.967358 -2.236037 11 1 0 -1.764241 -1.407219 -2.412270 12 6 0 -0.545920 -3.090466 -1.909964 13 1 0 -0.582180 -4.157271 -1.774303 14 6 0 0.618968 -2.428174 -1.541558 15 1 0 1.528109 -2.993353 -1.434025 16 1 0 0.771282 -1.420428 -1.881756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075753 0.000000 3 H 1.073850 1.799950 0.000000 4 C 1.388938 2.130835 2.126720 0.000000 5 H 2.117290 2.434860 3.054376 1.076069 0.000000 6 C 2.416224 3.381588 2.711820 1.389206 2.118304 7 H 3.376481 4.246294 3.764202 2.123599 2.421441 8 H 2.733335 3.781551 2.590556 2.135195 3.057962 9 C 3.149194 4.048595 3.427638 2.695587 3.230704 10 H 4.022266 4.996443 4.117029 3.493412 4.081466 11 H 3.492493 4.229273 4.041286 2.823638 2.986448 12 C 2.670353 3.472230 2.759606 2.887335 3.578284 13 H 3.176595 4.012465 2.884029 3.577278 4.424716 14 C 2.014556 2.448456 2.393062 2.667845 3.175127 15 H 2.447063 2.605631 2.553766 3.469130 4.010841 16 H 2.395181 2.558385 3.114700 2.758995 2.884172 6 7 8 9 10 6 C 0.000000 7 H 1.076550 0.000000 8 H 1.074278 1.797733 0.000000 9 C 2.022994 2.463438 2.384291 0.000000 10 H 2.460912 2.665916 2.509085 1.076751 0.000000 11 H 2.384596 2.511718 3.087084 1.074957 1.798335 12 C 2.694429 3.494453 2.820961 1.389507 2.123992 13 H 3.229364 4.081959 2.983599 2.119264 2.422462 14 C 3.146239 4.021060 3.488202 2.415808 3.376566 15 H 4.045137 4.994563 4.223850 3.380682 4.245748 16 H 3.425235 4.116162 4.037846 2.710210 3.763376 11 12 13 14 15 11 H 0.000000 12 C 2.137740 0.000000 13 H 3.060564 1.076007 0.000000 14 C 2.734991 1.389719 2.118184 0.000000 15 H 3.783167 2.130152 2.433889 1.075885 0.000000 16 H 2.590463 2.127168 3.055113 1.074471 1.802039 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 0.984294 1.192819 -0.276850 2 1 0 1.321137 2.117451 0.157705 3 1 0 0.814768 1.249626 -1.335711 4 6 0 1.417915 -0.008244 0.269566 5 1 0 1.810870 0.008218 1.271184 6 6 0 0.968258 -1.222946 -0.232628 7 1 0 1.281157 -2.127414 0.260315 8 1 0 0.827844 -1.340514 -1.291181 9 6 0 -1.000315 -1.198622 0.232809 10 1 0 -1.332774 -2.094978 -0.262579 11 1 0 -0.862788 -1.322196 1.291747 12 6 0 -1.418258 0.027279 -0.270401 13 1 0 -1.809336 0.054762 -1.272446 14 6 0 -0.952284 1.216291 0.277720 15 1 0 -1.265109 2.148942 -0.157976 16 1 0 -0.783430 1.266644 1.337645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5846430 4.0273909 2.4635128 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6073675058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619051534 A.U. after 12 cycles Convg = 0.4717D-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 0.000804773 -0.000925874 -0.000487240 2 1 -0.000046566 0.000393768 0.000275125 3 1 0.000009680 -0.000385184 0.000078210 4 6 -0.000593894 0.000565110 -0.002667666 5 1 -0.000127820 0.000077879 0.000267842 6 6 -0.001410683 -0.000329547 0.001625586 7 1 -0.000098356 -0.000433362 -0.000292051 8 1 0.001430251 -0.000215716 0.000325942 9 6 -0.000994853 0.000334148 -0.001729381 10 1 -0.000018280 0.000517141 0.000029956 11 1 0.001710625 -0.000417991 0.000383995 12 6 -0.001298286 0.000587113 0.002399180 13 1 -0.000100673 -0.000050703 -0.000295893 14 6 0.000397675 0.000425095 0.000230491 15 1 0.000155714 -0.000060013 -0.000369925 16 1 0.000180695 -0.000081865 0.000225828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667666 RMS 0.000833886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000913304 RMS 0.000355275 Search for a saddle point. Step number 22 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 14 15 16 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05674 0.00420 0.00951 0.01193 0.01313 Eigenvalues --- 0.01573 0.01819 0.02289 0.02453 0.02748 Eigenvalues --- 0.02787 0.03004 0.03705 0.03753 0.03990 Eigenvalues --- 0.04298 0.05797 0.06495 0.06758 0.07208 Eigenvalues --- 0.07517 0.08256 0.08704 0.09530 0.13844 Eigenvalues --- 0.13907 0.14224 0.16196 0.21493 0.25868 Eigenvalues --- 0.31919 0.35722 0.38333 0.38815 0.39053 Eigenvalues --- 0.40266 0.40363 0.40388 0.40422 0.46489 Eigenvalues --- 0.47186 0.54633 Eigenvectors required to have negative eigenvalues: R11 R10 A30 A34 R5 1 0.23017 0.22121 0.19489 -0.18666 -0.18246 D47 D38 A24 A17 A19 1 0.18116 -0.17978 0.17818 0.17456 -0.17427 RFO step: Lambda0=9.185554637D-06 Lambda=-8.03265010D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04397000 RMS(Int)= 0.00132763 Iteration 2 RMS(Cart)= 0.00174212 RMS(Int)= 0.00056065 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00056065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03288 0.00021 0.00000 0.00143 0.00143 2.03431 R2 2.02928 0.00027 0.00000 0.00337 0.00332 2.03260 R3 2.62471 0.00091 0.00000 0.00048 0.00045 2.62516 R4 4.52624 -0.00053 0.00000 -0.00545 -0.00540 4.52083 R5 4.52223 -0.00033 0.00000 -0.01133 -0.01127 4.51096 R6 2.03348 0.00004 0.00000 -0.00040 -0.00040 2.03307 R7 2.62522 -0.00033 0.00000 0.00206 0.00210 2.62732 R8 2.03438 -0.00013 0.00000 -0.00111 -0.00111 2.03328 R9 2.03009 -0.00044 0.00000 -0.00183 -0.00186 2.02823 R10 4.50623 0.00007 0.00000 0.02799 0.02782 4.53406 R11 4.50566 0.00021 0.00000 0.01038 0.01043 4.51608 R12 2.03476 -0.00026 0.00000 -0.00205 -0.00205 2.03272 R13 2.03137 -0.00087 0.00000 -0.00372 -0.00354 2.02783 R14 2.62579 -0.00062 0.00000 0.00138 0.00141 2.62720 R15 2.03336 0.00002 0.00000 -0.00013 -0.00013 2.03323 R16 2.62619 0.00032 0.00000 -0.00232 -0.00236 2.62382 R17 2.03313 0.00013 0.00000 0.00085 0.00085 2.03398 R18 2.03046 -0.00012 0.00000 -0.00018 -0.00024 2.03021 A1 1.98480 0.00026 0.00000 0.00548 0.00523 1.99003 A2 2.07897 -0.00003 0.00000 -0.00749 -0.00727 2.07170 A3 1.50306 -0.00014 0.00000 -0.02039 -0.01999 1.48306 A4 2.07481 -0.00034 0.00000 0.00566 0.00596 2.08077 A5 2.14899 0.00040 0.00000 -0.01234 -0.01252 2.13646 A6 1.56268 -0.00005 0.00000 0.02157 0.02080 1.58348 A7 0.98967 -0.00048 0.00000 0.00732 0.00654 0.99620 A8 2.05665 0.00013 0.00000 0.00677 0.00672 2.06338 A9 2.10929 -0.00001 0.00000 -0.00132 -0.00206 2.10723 A10 2.05789 0.00004 0.00000 0.00667 0.00670 2.06459 A11 2.06578 0.00013 0.00000 0.01149 0.01172 2.07750 A12 2.08772 0.00015 0.00000 -0.00628 -0.00563 2.08208 A13 1.62467 -0.00077 0.00000 -0.06793 -0.06831 1.55635 A14 1.97930 -0.00007 0.00000 0.00799 0.00717 1.98647 A15 1.46610 0.00001 0.00000 0.02656 0.02710 1.49321 A16 2.12349 0.00044 0.00000 0.02850 0.02679 2.15029 A17 1.00497 -0.00045 0.00000 -0.01848 -0.02002 0.98494 A18 1.46372 0.00000 0.00000 0.03478 0.03508 1.49881 A19 2.12318 0.00058 0.00000 0.04214 0.04062 2.16380 A20 1.62247 -0.00061 0.00000 -0.05950 -0.06007 1.56240 A21 1.97907 -0.00005 0.00000 0.00565 0.00463 1.98370 A22 2.06571 0.00021 0.00000 0.01010 0.01053 2.07625 A23 2.09054 -0.00009 0.00000 -0.01919 -0.01828 2.07226 A24 1.00477 -0.00041 0.00000 -0.02635 -0.02786 0.97691 A25 2.05908 -0.00029 0.00000 0.00335 0.00341 2.06249 A26 2.10732 0.00045 0.00000 0.00076 0.00003 2.10735 A27 2.05705 0.00003 0.00000 0.00651 0.00654 2.06359 A28 1.56439 -0.00022 0.00000 0.01948 0.01881 1.58320 A29 1.50033 0.00002 0.00000 -0.00734 -0.00700 1.49333 A30 2.15123 0.00049 0.00000 -0.00596 -0.00622 2.14502 A31 2.07654 0.00025 0.00000 -0.00228 -0.00210 2.07444 A32 2.07357 -0.00034 0.00000 0.00353 0.00383 2.07740 A33 1.98728 0.00000 0.00000 -0.00589 -0.00611 1.98118 A34 0.98796 -0.00041 0.00000 0.00450 0.00373 0.99169 D1 -1.82397 -0.00026 0.00000 -0.00192 -0.00217 -1.82614 D2 1.87376 -0.00007 0.00000 -0.00579 -0.00668 1.86708 D3 -0.05338 -0.00003 0.00000 -0.03201 -0.03183 -0.08522 D4 0.33053 -0.00005 0.00000 -0.03202 -0.03214 0.29839 D5 3.10133 0.00044 0.00000 0.00584 0.00529 3.10662 D6 2.88590 -0.00017 0.00000 -0.02352 -0.02319 2.86271 D7 -0.62648 0.00032 0.00000 0.01434 0.01425 -0.61224 D8 -1.15818 0.00013 0.00000 -0.02113 -0.02114 -1.17932 D9 1.61262 0.00063 0.00000 0.01673 0.01629 1.62891 D10 2.14252 0.00036 0.00000 0.06129 0.06159 2.20411 D11 0.11925 0.00005 0.00000 0.07172 0.07157 0.19083 D12 -2.05976 0.00035 0.00000 0.05297 0.05327 -2.00649 D13 -2.06039 0.00046 0.00000 0.05493 0.05527 -2.00512 D14 2.14435 0.00019 0.00000 0.05852 0.05868 2.20303 D15 0.11940 0.00006 0.00000 0.07224 0.07234 0.19174 D16 -3.07515 -0.00012 0.00000 -0.03768 -0.03682 -3.11197 D17 0.66505 -0.00048 0.00000 -0.06414 -0.06369 0.60136 D18 -1.59429 -0.00052 0.00000 -0.04392 -0.04370 -1.63800 D19 -0.30461 0.00039 0.00000 0.00023 0.00065 -0.30396 D20 -2.84760 0.00003 0.00000 -0.02623 -0.02622 -2.87382 D21 1.17625 -0.00001 0.00000 -0.00601 -0.00624 1.17001 D22 -1.88963 0.00025 0.00000 0.02479 0.02594 -1.86369 D23 1.82277 -0.00016 0.00000 -0.00187 -0.00137 1.82140 D24 0.11838 -0.00035 0.00000 -0.05625 -0.05650 0.06188 D25 1.96780 0.00048 0.00000 0.07743 0.07715 2.04494 D26 -2.25229 0.00068 0.00000 0.09525 0.09457 -2.15772 D27 -0.26508 0.00067 0.00000 0.12590 0.12616 -0.13892 D28 -2.25042 0.00062 0.00000 0.08894 0.08789 -2.16253 D29 -0.26503 0.00065 0.00000 0.12390 0.12505 -0.13998 D30 1.96953 0.00035 0.00000 0.07314 0.07273 2.04226 D31 0.11829 -0.00032 0.00000 -0.05450 -0.05550 0.06279 D32 1.81931 -0.00005 0.00000 0.01575 0.01618 1.83550 D33 -1.88883 0.00014 0.00000 0.01369 0.01481 -1.87402 D34 1.17593 -0.00008 0.00000 -0.01165 -0.01202 1.16391 D35 -1.59354 -0.00065 0.00000 -0.04479 -0.04469 -1.63823 D36 -0.30104 0.00024 0.00000 -0.01922 -0.01888 -0.31993 D37 -3.07051 -0.00033 0.00000 -0.05236 -0.05155 -3.12206 D38 -2.84851 0.00013 0.00000 -0.01499 -0.01489 -2.86340 D39 0.66520 -0.00044 0.00000 -0.04813 -0.04755 0.61765 D40 1.61459 0.00056 0.00000 0.01063 0.01013 1.62473 D41 3.10126 0.00044 0.00000 0.01319 0.01264 3.11389 D42 -0.62791 0.00027 0.00000 0.00280 0.00269 -0.62523 D43 -1.15530 0.00005 0.00000 -0.02182 -0.02191 -1.17720 D44 0.33136 -0.00006 0.00000 -0.01926 -0.01940 0.31196 D45 2.88538 -0.00024 0.00000 -0.02965 -0.02935 2.85603 D46 -0.05349 -0.00004 0.00000 -0.03249 -0.03255 -0.08604 D47 1.87689 -0.00027 0.00000 -0.00586 -0.00678 1.87011 D48 -1.82364 -0.00034 0.00000 -0.01478 -0.01515 -1.83879 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.160478 0.001800 NO RMS Displacement 0.044620 0.001200 NO Predicted change in Energy=-4.499741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247782 -1.952822 0.382117 2 1 0 1.144949 -1.408362 0.621963 3 1 0 0.228825 -2.956939 0.767243 4 6 0 -0.944958 -1.251613 0.257683 5 1 0 -0.896694 -0.184912 0.126206 6 6 0 -2.120865 -1.906070 -0.091477 7 1 0 -3.023451 -1.331909 -0.207135 8 1 0 -2.286286 -2.908733 0.253859 9 6 0 -1.746527 -2.362829 -2.009288 10 1 0 -2.651897 -2.882437 -2.268856 11 1 0 -1.701023 -1.360559 -2.389929 12 6 0 -0.565569 -3.086632 -1.889897 13 1 0 -0.633908 -4.152818 -1.762513 14 6 0 0.619758 -2.457209 -1.533990 15 1 0 1.510865 -3.050993 -1.425145 16 1 0 0.808973 -1.461747 -1.891012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076509 0.000000 3 H 1.075608 1.805126 0.000000 4 C 1.389175 2.127200 2.132031 0.000000 5 H 2.121514 2.431236 3.059715 1.075856 0.000000 6 C 2.415982 3.379682 2.713443 1.390318 2.123292 7 H 3.381378 4.250742 3.763966 2.131346 2.439224 8 H 2.711405 3.762976 2.567425 2.131953 3.060468 9 C 3.140731 4.024316 3.458918 2.648863 3.166366 10 H 4.037323 4.994573 4.185930 3.457835 4.011695 11 H 3.439892 4.144072 4.029948 2.755604 2.891371 12 C 2.666292 3.471585 2.776379 2.850146 3.548844 13 H 3.196372 4.047480 2.928156 3.548935 4.402339 14 C 2.015996 2.454392 2.387098 2.666814 3.196750 15 H 2.463240 2.650053 2.541464 3.478613 4.051845 16 H 2.392322 2.535897 3.104592 2.781605 2.934072 6 7 8 9 10 6 C 0.000000 7 H 1.075964 0.000000 8 H 1.073291 1.800639 0.000000 9 C 2.006678 2.437434 2.389809 0.000000 10 H 2.444640 2.606315 2.549206 1.075668 0.000000 11 H 2.399319 2.552298 3.119133 1.073082 1.798591 12 C 2.654617 3.457156 2.754670 1.390255 2.130275 13 H 3.170375 4.010816 2.888573 2.121999 2.437731 14 C 3.145730 4.037303 3.441711 2.415393 3.380025 15 H 4.034722 4.999882 4.154232 3.380147 4.250747 16 H 3.466944 4.188052 4.034212 2.712291 3.760152 11 12 13 14 15 11 H 0.000000 12 C 2.125704 0.000000 13 H 3.054357 1.075941 0.000000 14 C 2.705790 1.388468 2.121082 0.000000 15 H 3.755609 2.128108 2.434725 1.076335 0.000000 16 H 2.561101 2.128290 3.056187 1.074342 1.798717 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 0.936435 1.240812 -0.248055 2 1 0 1.230750 2.162116 0.224648 3 1 0 0.787363 1.321800 -1.310200 4 6 0 1.396020 0.042143 0.282776 5 1 0 1.786584 0.046194 1.285227 6 6 0 1.008903 -1.173994 -0.268709 7 1 0 1.359200 -2.086462 0.181172 8 1 0 0.854631 -1.244678 -1.328501 9 6 0 -0.923651 -1.236677 0.268006 10 1 0 -1.221330 -2.170734 -0.174697 11 1 0 -0.776731 -1.290770 1.329605 12 6 0 -1.396139 -0.050341 -0.281695 13 1 0 -1.786100 -0.074878 -1.284181 14 6 0 -1.017083 1.176806 0.245816 15 1 0 -1.380429 2.076798 -0.219470 16 1 0 -0.880844 1.268120 1.307565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5758796 4.0830428 2.4890668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1467724913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619091398 A.U. after 12 cycles Convg = 0.8170D-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 -0.000990721 0.001173583 0.000171938 2 1 -0.000082464 -0.000679554 0.000069191 3 1 -0.000220775 0.001264634 -0.000119308 4 6 -0.000056274 -0.000088483 0.005818436 5 1 -0.000118742 -0.000251782 -0.000442650 6 6 0.000995837 0.002734998 -0.003470601 7 1 -0.000034864 0.000249942 0.000848944 8 1 0.000327658 -0.000432750 0.000613320 9 6 0.000466970 -0.002518529 0.000750146 10 1 -0.000180182 -0.000441441 -0.000056261 11 1 -0.000156323 0.001240746 0.000487453 12 6 0.001312255 -0.001582820 -0.004163293 13 1 -0.000045073 0.000135936 0.000343252 14 6 -0.000356043 -0.001044257 -0.002102643 15 1 -0.000284640 -0.000023329 0.000875716 16 1 -0.000576618 0.000263106 0.000376360 ------------------------------------------------------------------- Cartesian Forces: Max 0.005818436 RMS 0.001432651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001870628 RMS 0.000752246 Search for a saddle point. Step number 23 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 13 14 15 16 18 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05722 0.00597 0.00967 0.01157 0.01339 Eigenvalues --- 0.01574 0.01805 0.02195 0.02438 0.02702 Eigenvalues --- 0.02762 0.03007 0.03695 0.03906 0.03986 Eigenvalues --- 0.04227 0.05829 0.06572 0.06749 0.07140 Eigenvalues --- 0.08224 0.08673 0.09555 0.10080 0.13991 Eigenvalues --- 0.14067 0.14318 0.17303 0.21646 0.25638 Eigenvalues --- 0.32081 0.36164 0.38759 0.38820 0.39055 Eigenvalues --- 0.40267 0.40368 0.40393 0.40449 0.46476 Eigenvalues --- 0.47249 0.54899 Eigenvectors required to have negative eigenvalues: R10 R11 A30 A34 D47 1 0.23293 0.22659 0.20768 -0.19585 0.17983 A7 R5 D22 A5 D38 1 -0.17923 -0.17907 0.17690 0.17429 -0.17205 RFO step: Lambda0=1.356809910D-05 Lambda=-4.97920833D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01564219 RMS(Int)= 0.00015441 Iteration 2 RMS(Cart)= 0.00017766 RMS(Int)= 0.00006298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03431 -0.00040 0.00000 -0.00093 -0.00093 2.03338 R2 2.03260 -0.00075 0.00000 -0.00296 -0.00293 2.02967 R3 2.62516 -0.00121 0.00000 0.00024 0.00028 2.62544 R4 4.52083 0.00109 0.00000 -0.00322 -0.00325 4.51758 R5 4.51096 0.00090 0.00000 0.00841 0.00840 4.51936 R6 2.03307 -0.00020 0.00000 -0.00008 -0.00008 2.03299 R7 2.62732 -0.00051 0.00000 -0.00170 -0.00173 2.62559 R8 2.03328 0.00007 0.00000 0.00007 0.00007 2.03335 R9 2.02823 0.00141 0.00000 0.00191 0.00182 2.03005 R10 4.53406 0.00017 0.00000 -0.01331 -0.01335 4.52070 R11 4.51608 0.00032 0.00000 0.00329 0.00337 4.51945 R12 2.03272 0.00038 0.00000 0.00067 0.00067 2.03338 R13 2.02783 0.00187 0.00000 0.00216 0.00217 2.03000 R14 2.62720 0.00000 0.00000 -0.00147 -0.00151 2.62569 R15 2.03323 -0.00009 0.00000 -0.00016 -0.00016 2.03308 R16 2.62382 -0.00033 0.00000 0.00153 0.00156 2.62539 R17 2.03398 -0.00013 0.00000 -0.00051 -0.00051 2.03347 R18 2.03021 0.00035 0.00000 -0.00040 -0.00035 2.02986 A1 1.99003 -0.00048 0.00000 -0.00417 -0.00421 1.98583 A2 2.07170 -0.00009 0.00000 0.00487 0.00482 2.07653 A3 1.48306 0.00059 0.00000 0.01295 0.01303 1.49610 A4 2.08077 0.00056 0.00000 -0.00651 -0.00647 2.07431 A5 2.13646 -0.00116 0.00000 0.00441 0.00432 2.14078 A6 1.58348 0.00052 0.00000 -0.00385 -0.00391 1.57957 A7 0.99620 0.00143 0.00000 0.00036 0.00024 0.99644 A8 2.06338 0.00046 0.00000 -0.00023 -0.00026 2.06311 A9 2.10723 -0.00076 0.00000 -0.00432 -0.00444 2.10279 A10 2.06459 -0.00002 0.00000 -0.00161 -0.00167 2.06292 A11 2.07750 -0.00020 0.00000 -0.00100 -0.00104 2.07647 A12 2.08208 -0.00051 0.00000 -0.00686 -0.00690 2.07519 A13 1.55635 0.00150 0.00000 0.02474 0.02476 1.58111 A14 1.98647 0.00025 0.00000 -0.00074 -0.00079 1.98568 A15 1.49321 0.00052 0.00000 0.00042 0.00043 1.49364 A16 2.15029 -0.00119 0.00000 -0.01005 -0.01008 2.14020 A17 0.98494 0.00135 0.00000 0.01141 0.01129 0.99624 A18 1.49881 0.00045 0.00000 -0.00509 -0.00513 1.49368 A19 2.16380 -0.00161 0.00000 -0.02268 -0.02266 2.14114 A20 1.56240 0.00085 0.00000 0.01848 0.01844 1.58084 A21 1.98370 0.00025 0.00000 0.00183 0.00174 1.98544 A22 2.07625 -0.00040 0.00000 -0.00011 -0.00006 2.07619 A23 2.07226 0.00024 0.00000 0.00296 0.00299 2.07525 A24 0.97691 0.00145 0.00000 0.01886 0.01876 0.99568 A25 2.06249 0.00045 0.00000 0.00019 0.00016 2.06265 A26 2.10735 -0.00121 0.00000 -0.00409 -0.00419 2.10316 A27 2.06359 0.00043 0.00000 -0.00059 -0.00058 2.06301 A28 1.58320 0.00057 0.00000 -0.00438 -0.00442 1.57878 A29 1.49333 0.00011 0.00000 0.00105 0.00111 1.49444 A30 2.14502 -0.00167 0.00000 -0.00552 -0.00564 2.13938 A31 2.07444 -0.00064 0.00000 0.00242 0.00238 2.07682 A32 2.07740 0.00091 0.00000 -0.00242 -0.00235 2.07505 A33 1.98118 0.00013 0.00000 0.00582 0.00576 1.98694 A34 0.99169 0.00141 0.00000 0.00566 0.00555 0.99724 D1 -1.82614 0.00029 0.00000 -0.00179 -0.00175 -1.82788 D2 1.86708 0.00034 0.00000 0.00691 0.00687 1.87395 D3 -0.08522 0.00007 0.00000 0.01466 0.01476 -0.07045 D4 0.29839 0.00046 0.00000 0.02019 0.02018 0.31857 D5 3.10662 -0.00064 0.00000 -0.00078 -0.00082 3.10580 D6 2.86271 0.00029 0.00000 0.00803 0.00805 2.87076 D7 -0.61224 -0.00081 0.00000 -0.01293 -0.01295 -0.62519 D8 -1.17932 -0.00050 0.00000 0.00771 0.00763 -1.17169 D9 1.62891 -0.00160 0.00000 -0.01326 -0.01337 1.61554 D10 2.20411 -0.00057 0.00000 -0.02898 -0.02897 2.17514 D11 0.19083 -0.00015 0.00000 -0.03343 -0.03353 0.15730 D12 -2.00649 -0.00073 0.00000 -0.02417 -0.02421 -2.03070 D13 -2.00512 -0.00103 0.00000 -0.02535 -0.02536 -2.03049 D14 2.20303 -0.00034 0.00000 -0.02810 -0.02809 2.17494 D15 0.19174 -0.00021 0.00000 -0.03466 -0.03457 0.15718 D16 -3.11197 0.00006 0.00000 0.00893 0.00897 -3.10300 D17 0.60136 0.00087 0.00000 0.02551 0.02546 0.62682 D18 -1.63800 0.00150 0.00000 0.02331 0.02330 -1.61470 D19 -0.30396 -0.00095 0.00000 -0.01179 -0.01177 -0.31573 D20 -2.87382 -0.00014 0.00000 0.00478 0.00472 -2.86910 D21 1.17001 0.00049 0.00000 0.00258 0.00256 1.17257 D22 -1.86369 -0.00070 0.00000 -0.01083 -0.01070 -1.87439 D23 1.82140 0.00020 0.00000 0.00488 0.00492 1.82632 D24 0.06188 0.00002 0.00000 0.01066 0.01069 0.07257 D25 2.04494 0.00009 0.00000 -0.01693 -0.01706 2.02788 D26 -2.15772 -0.00029 0.00000 -0.02036 -0.02035 -2.17807 D27 -0.13892 0.00010 0.00000 -0.02327 -0.02327 -0.16219 D28 -2.16253 -0.00010 0.00000 -0.01546 -0.01557 -2.17810 D29 -0.13998 0.00013 0.00000 -0.02244 -0.02230 -0.16227 D30 2.04226 0.00040 0.00000 -0.01400 -0.01415 2.02810 D31 0.06279 -0.00002 0.00000 0.00993 0.00985 0.07264 D32 1.83550 -0.00017 0.00000 -0.00873 -0.00869 1.82681 D33 -1.87402 -0.00015 0.00000 -0.00087 -0.00075 -1.87477 D34 1.16391 0.00061 0.00000 0.00783 0.00775 1.17165 D35 -1.63823 0.00163 0.00000 0.02272 0.02267 -1.61557 D36 -0.31993 -0.00040 0.00000 0.00337 0.00337 -0.31655 D37 -3.12206 0.00062 0.00000 0.01825 0.01829 -3.10377 D38 -2.86340 -0.00064 0.00000 -0.00562 -0.00563 -2.86903 D39 0.61765 0.00037 0.00000 0.00927 0.00929 0.62694 D40 1.62473 -0.00146 0.00000 -0.00910 -0.00920 1.61553 D41 3.11389 -0.00099 0.00000 -0.01040 -0.01046 3.10343 D42 -0.62523 -0.00023 0.00000 0.00200 0.00197 -0.62326 D43 -1.17720 -0.00045 0.00000 0.00565 0.00558 -1.17162 D44 0.31196 0.00002 0.00000 0.00435 0.00432 0.31628 D45 2.85603 0.00078 0.00000 0.01675 0.01675 2.87278 D46 -0.08604 0.00015 0.00000 0.01576 0.01569 -0.07035 D47 1.87011 0.00038 0.00000 0.00234 0.00228 1.87239 D48 -1.83879 0.00084 0.00000 0.01318 0.01317 -1.82562 Item Value Threshold Converged? Maximum Force 0.001871 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.053702 0.001800 NO RMS Displacement 0.015607 0.001200 NO Predicted change in Energy=-2.458958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244980 -1.958758 0.383130 2 1 0 1.148650 -1.431233 0.633947 3 1 0 0.211704 -2.964124 0.759602 4 6 0 -0.941863 -1.245260 0.271137 5 1 0 -0.883796 -0.178889 0.141309 6 6 0 -2.118809 -1.887783 -0.092739 7 1 0 -3.016493 -1.305687 -0.207211 8 1 0 -2.293282 -2.888598 0.256477 9 6 0 -1.746208 -2.381739 -2.015858 10 1 0 -2.649653 -2.910855 -2.264138 11 1 0 -1.715093 -1.377008 -2.394695 12 6 0 -0.558610 -3.094186 -1.903545 13 1 0 -0.616225 -4.160510 -1.772770 14 6 0 0.618039 -2.450829 -1.540594 15 1 0 1.516393 -3.032040 -1.426250 16 1 0 0.790241 -1.449086 -1.887973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076017 0.000000 3 H 1.074058 1.800948 0.000000 4 C 1.389322 2.129897 2.126925 0.000000 5 H 2.121449 2.437600 3.056132 1.075814 0.000000 6 C 2.412257 3.378283 2.704863 1.389404 2.121404 7 H 3.378196 4.251085 3.755849 2.129920 2.437117 8 H 2.706181 3.756766 2.556128 2.127700 3.056540 9 C 3.146250 4.037962 3.446124 2.677481 3.201511 10 H 4.036510 5.001528 4.163317 3.481145 4.045747 11 H 3.449149 4.168530 4.022570 2.778831 2.925382 12 C 2.676534 3.481238 2.775365 2.880044 3.575770 13 H 3.199577 4.044258 2.920567 3.575231 4.425901 14 C 2.020401 2.459625 2.391543 2.677509 3.200940 15 H 2.458105 2.634811 2.546521 3.480908 4.044579 16 H 2.390603 2.547323 3.104786 2.775515 2.921264 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074254 1.801013 0.000000 9 C 2.020200 2.458194 2.391591 0.000000 10 H 2.458342 2.634784 2.545781 1.076020 0.000000 11 H 2.392253 2.546334 3.106110 1.074230 1.800870 12 C 2.677432 3.481016 2.777958 1.389455 2.129812 13 H 3.200867 4.045032 2.923718 2.121316 2.436783 14 C 3.147004 4.037212 3.449187 2.412532 3.378306 15 H 4.037606 5.001340 4.167225 3.378623 4.251197 16 H 3.446431 4.163742 4.022309 2.705507 3.756479 11 12 13 14 15 11 H 0.000000 12 C 2.127765 0.000000 13 H 3.056499 1.075857 0.000000 14 C 2.706674 1.389296 2.121396 0.000000 15 H 3.757595 2.130096 2.437535 1.076067 0.000000 16 H 2.557081 2.127438 3.056671 1.074158 1.801729 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 0.974808 1.207424 -0.257158 2 1 0 1.300179 2.127610 0.195834 3 1 0 0.819279 1.278010 -1.317549 4 6 0 1.413181 0.002275 0.277314 5 1 0 1.806540 0.003219 1.278635 6 6 0 0.978857 -1.204830 -0.256264 7 1 0 1.305269 -2.123471 0.199072 8 1 0 0.824729 -1.278112 -1.316876 9 6 0 -0.975238 -1.207649 0.256293 10 1 0 -1.299229 -2.127066 -0.199253 11 1 0 -0.821706 -1.280804 1.316974 12 6 0 -1.412950 -0.001725 -0.277319 13 1 0 -1.805544 -0.002041 -1.278987 14 6 0 -0.978973 1.204880 0.257386 15 1 0 -1.305175 2.124127 -0.197035 16 1 0 -0.822450 1.276277 1.317677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910868 4.0322581 2.4709385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7432622292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320458 A.U. after 12 cycles Convg = 0.3577D-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 -0.000092847 0.000087586 0.000370567 2 1 0.000080745 -0.000013080 -0.000231414 3 1 -0.000015071 -0.000135494 0.000053565 4 6 0.000059450 -0.000212129 -0.000179184 5 1 0.000009225 0.000015907 -0.000002470 6 6 -0.000120018 -0.000053001 -0.000018394 7 1 -0.000010561 0.000007707 -0.000099746 8 1 0.000088454 0.000000951 0.000022578 9 6 -0.000055642 0.000002035 -0.000112160 10 1 -0.000052351 -0.000001097 0.000128081 11 1 0.000104813 0.000035037 0.000051325 12 6 -0.000001164 0.000204063 0.000092578 13 1 0.000030274 0.000011013 -0.000010378 14 6 -0.000038106 -0.000000939 0.000032030 15 1 -0.000032317 0.000076370 0.000060369 16 1 0.000045117 -0.000024929 -0.000157348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370567 RMS 0.000101422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123936 RMS 0.000054638 Search for a saddle point. Step number 24 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 13 14 15 16 18 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05869 0.00560 0.00902 0.01206 0.01429 Eigenvalues --- 0.01571 0.01742 0.02279 0.02411 0.02713 Eigenvalues --- 0.02999 0.03071 0.03701 0.04001 0.04111 Eigenvalues --- 0.04243 0.05838 0.06605 0.06750 0.07217 Eigenvalues --- 0.08307 0.08776 0.09628 0.10255 0.13961 Eigenvalues --- 0.13968 0.14273 0.17550 0.21820 0.25832 Eigenvalues --- 0.32354 0.36158 0.38766 0.38824 0.39056 Eigenvalues --- 0.40268 0.40378 0.40394 0.40466 0.46506 Eigenvalues --- 0.47361 0.55031 Eigenvectors required to have negative eigenvalues: R10 R11 A30 R5 A34 1 0.22308 0.21343 0.19624 -0.19450 -0.18804 D22 A16 A17 D38 A7 1 0.18139 -0.18015 0.17856 -0.17564 -0.17485 RFO step: Lambda0=1.222841195D-08 Lambda=-4.61354819D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115567 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 0.00001 0.00000 0.00002 0.00002 2.03340 R2 2.02967 0.00005 0.00000 0.00038 0.00038 2.03006 R3 2.62544 -0.00006 0.00000 0.00000 0.00000 2.62544 R4 4.51758 0.00004 0.00000 0.00123 0.00123 4.51881 R5 4.51936 0.00004 0.00000 -0.00041 -0.00041 4.51895 R6 2.03299 0.00002 0.00000 0.00005 0.00005 2.03304 R7 2.62559 0.00000 0.00000 0.00005 0.00005 2.62564 R8 2.03335 0.00002 0.00000 0.00000 0.00000 2.03334 R9 2.03005 -0.00005 0.00000 0.00005 0.00005 2.03010 R10 4.52070 -0.00006 0.00000 -0.00200 -0.00200 4.51870 R11 4.51945 -0.00004 0.00000 0.00121 0.00121 4.52066 R12 2.03338 0.00001 0.00000 -0.00001 -0.00001 2.03337 R13 2.03000 -0.00002 0.00000 -0.00003 -0.00003 2.02997 R14 2.62569 -0.00005 0.00000 -0.00015 -0.00015 2.62554 R15 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R16 2.62539 -0.00009 0.00000 -0.00003 -0.00003 2.62536 R17 2.03347 -0.00006 0.00000 -0.00016 -0.00016 2.03332 R18 2.02986 -0.00005 0.00000 -0.00016 -0.00016 2.02970 A1 1.98583 0.00003 0.00000 0.00166 0.00166 1.98748 A2 2.07653 0.00006 0.00000 0.00055 0.00055 2.07708 A3 1.49610 -0.00011 0.00000 -0.00337 -0.00337 1.49273 A4 2.07431 -0.00001 0.00000 0.00017 0.00017 2.07447 A5 2.14078 0.00007 0.00000 0.00022 0.00022 2.14100 A6 1.57957 -0.00007 0.00000 -0.00106 -0.00106 1.57851 A7 0.99644 -0.00009 0.00000 -0.00055 -0.00055 0.99590 A8 2.06311 -0.00005 0.00000 0.00004 0.00004 2.06315 A9 2.10279 0.00010 0.00000 -0.00003 -0.00002 2.10276 A10 2.06292 -0.00005 0.00000 0.00001 0.00000 2.06293 A11 2.07647 0.00004 0.00000 0.00033 0.00033 2.07680 A12 2.07519 -0.00005 0.00000 -0.00106 -0.00106 2.07412 A13 1.58111 -0.00006 0.00000 -0.00089 -0.00089 1.58022 A14 1.98568 0.00003 0.00000 0.00066 0.00066 1.98634 A15 1.49364 -0.00007 0.00000 -0.00055 -0.00055 1.49309 A16 2.14020 0.00011 0.00000 0.00176 0.00176 2.14197 A17 0.99624 -0.00009 0.00000 -0.00117 -0.00117 0.99507 A18 1.49368 -0.00008 0.00000 -0.00148 -0.00148 1.49220 A19 2.14114 0.00008 0.00000 -0.00052 -0.00052 2.14062 A20 1.58084 -0.00002 0.00000 -0.00109 -0.00109 1.57975 A21 1.98544 0.00005 0.00000 0.00158 0.00158 1.98702 A22 2.07619 0.00005 0.00000 0.00093 0.00093 2.07712 A23 2.07525 -0.00008 0.00000 -0.00060 -0.00060 2.07465 A24 0.99568 -0.00008 0.00000 0.00025 0.00025 0.99593 A25 2.06265 0.00000 0.00000 0.00042 0.00042 2.06307 A26 2.10316 0.00007 0.00000 -0.00025 -0.00025 2.10291 A27 2.06301 -0.00006 0.00000 0.00004 0.00004 2.06305 A28 1.57878 -0.00002 0.00000 -0.00002 -0.00002 1.57875 A29 1.49444 -0.00006 0.00000 -0.00133 -0.00133 1.49311 A30 2.13938 0.00012 0.00000 0.00172 0.00172 2.14111 A31 2.07682 0.00007 0.00000 0.00052 0.00052 2.07734 A32 2.07505 -0.00006 0.00000 -0.00081 -0.00081 2.07423 A33 1.98694 -0.00002 0.00000 0.00017 0.00017 1.98711 A34 0.99724 -0.00010 0.00000 -0.00130 -0.00130 0.99594 D1 -1.82788 0.00009 0.00000 0.00348 0.00348 -1.82440 D2 1.87395 -0.00006 0.00000 -0.00083 -0.00083 1.87313 D3 -0.07045 0.00000 0.00000 0.00039 0.00039 -0.07007 D4 0.31857 -0.00012 0.00000 -0.00415 -0.00415 0.31442 D5 3.10580 -0.00012 0.00000 -0.00409 -0.00409 3.10171 D6 2.87076 0.00002 0.00000 0.00073 0.00073 2.87149 D7 -0.62519 0.00003 0.00000 0.00079 0.00079 -0.62441 D8 -1.17169 0.00005 0.00000 0.00032 0.00032 -1.17137 D9 1.61554 0.00005 0.00000 0.00038 0.00038 1.61592 D10 2.17514 -0.00003 0.00000 -0.00101 -0.00102 2.17413 D11 0.15730 0.00000 0.00000 -0.00079 -0.00079 0.15650 D12 -2.03070 0.00004 0.00000 -0.00027 -0.00027 -2.03096 D13 -2.03049 0.00004 0.00000 -0.00041 -0.00041 -2.03089 D14 2.17494 -0.00003 0.00000 -0.00097 -0.00097 2.17396 D15 0.15718 0.00000 0.00000 -0.00066 -0.00066 0.15651 D16 -3.10300 0.00003 0.00000 -0.00003 -0.00002 -3.10302 D17 0.62682 -0.00002 0.00000 -0.00011 -0.00011 0.62671 D18 -1.61470 -0.00008 0.00000 -0.00116 -0.00116 -1.61586 D19 -0.31573 0.00004 0.00000 0.00004 0.00004 -0.31569 D20 -2.86910 -0.00001 0.00000 -0.00004 -0.00004 -2.86914 D21 1.17257 -0.00007 0.00000 -0.00110 -0.00110 1.17148 D22 -1.87439 0.00003 0.00000 -0.00031 -0.00031 -1.87470 D23 1.82632 -0.00002 0.00000 -0.00032 -0.00032 1.82600 D24 0.07257 -0.00002 0.00000 -0.00107 -0.00108 0.07149 D25 2.02788 -0.00002 0.00000 0.00129 0.00129 2.02917 D26 -2.17807 0.00002 0.00000 0.00171 0.00171 -2.17636 D27 -0.16219 0.00004 0.00000 0.00252 0.00253 -0.15966 D28 -2.17810 0.00002 0.00000 0.00193 0.00193 -2.17617 D29 -0.16227 0.00005 0.00000 0.00273 0.00273 -0.15954 D30 2.02810 -0.00003 0.00000 0.00086 0.00085 2.02896 D31 0.07264 -0.00002 0.00000 -0.00125 -0.00125 0.07140 D32 1.82681 -0.00005 0.00000 -0.00232 -0.00232 1.82448 D33 -1.87477 0.00002 0.00000 0.00133 0.00133 -1.87345 D34 1.17165 -0.00005 0.00000 0.00056 0.00056 1.17221 D35 -1.61557 -0.00006 0.00000 -0.00013 -0.00013 -1.61570 D36 -0.31655 0.00006 0.00000 0.00288 0.00288 -0.31367 D37 -3.10377 0.00005 0.00000 0.00219 0.00219 -3.10158 D38 -2.86903 0.00000 0.00000 -0.00113 -0.00113 -2.87016 D39 0.62694 -0.00001 0.00000 -0.00182 -0.00182 0.62512 D40 1.61553 0.00008 0.00000 0.00102 0.00102 1.61654 D41 3.10343 -0.00001 0.00000 -0.00053 -0.00053 3.10290 D42 -0.62326 -0.00004 0.00000 -0.00072 -0.00072 -0.62398 D43 -1.17162 0.00006 0.00000 0.00025 0.00025 -1.17137 D44 0.31628 -0.00003 0.00000 -0.00130 -0.00130 0.31498 D45 2.87278 -0.00006 0.00000 -0.00148 -0.00148 2.87129 D46 -0.07035 0.00000 0.00000 0.00027 0.00027 -0.07008 D47 1.87239 0.00002 0.00000 0.00095 0.00095 1.87334 D48 -1.82562 0.00002 0.00000 0.00091 0.00091 -1.82470 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.006181 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-2.300602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244776 -1.959324 0.383562 2 1 0 1.149397 -1.431662 0.630676 3 1 0 0.211310 -2.964898 0.760037 4 6 0 -0.941943 -1.245775 0.270576 5 1 0 -0.883746 -0.179460 0.140127 6 6 0 -2.118799 -1.888455 -0.093414 7 1 0 -3.016569 -1.306661 -0.208733 8 1 0 -2.292468 -2.889071 0.256855 9 6 0 -1.746101 -2.381228 -2.016103 10 1 0 -2.650403 -2.909687 -2.262633 11 1 0 -1.713769 -1.376081 -2.393680 12 6 0 -0.558759 -3.093824 -1.903003 13 1 0 -0.616173 -4.160193 -1.772588 14 6 0 0.617645 -2.450290 -1.539640 15 1 0 1.516070 -3.030984 -1.424005 16 1 0 0.789505 -1.448994 -1.888205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076026 0.000000 3 H 1.074259 1.802097 0.000000 4 C 1.389323 2.130242 2.127192 0.000000 5 H 2.121495 2.437688 3.056485 1.075840 0.000000 6 C 2.412263 3.378472 2.704906 1.389430 2.121452 7 H 3.378336 4.251530 3.755991 2.130145 2.437461 8 H 2.705197 3.756357 2.554965 2.127093 3.056160 9 C 3.146424 4.036214 3.446604 2.676718 3.200119 10 H 4.035789 4.999427 4.162809 3.479164 4.043324 11 H 3.448064 4.165038 4.021965 2.776861 2.922502 12 C 2.676030 3.478521 2.775141 2.878638 3.574005 13 H 3.199068 4.042004 2.920214 3.574140 4.424512 14 C 2.019600 2.455735 2.391327 2.675827 3.198822 15 H 2.456001 2.629447 2.544957 3.478563 4.041883 16 H 2.391253 2.544520 3.105714 2.774805 2.919866 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074282 1.801421 0.000000 9 C 2.019520 2.456698 2.392229 0.000000 10 H 2.455815 2.631022 2.544870 1.076015 0.000000 11 H 2.391193 2.544819 3.106344 1.074212 1.801778 12 C 2.676051 3.479272 2.777167 1.389376 2.130308 13 H 3.199735 4.043537 2.923074 2.121498 2.437622 14 C 3.145688 4.035680 3.447997 2.412277 3.378446 15 H 4.035854 4.999499 4.165380 3.378539 4.251765 16 H 3.445669 4.162582 4.021649 2.704574 3.755900 11 12 13 14 15 11 H 0.000000 12 C 2.127311 0.000000 13 H 3.056428 1.075847 0.000000 14 C 2.705329 1.389279 2.121400 0.000000 15 H 3.756439 2.130329 2.437844 1.075985 0.000000 16 H 2.554839 2.126853 3.056125 1.074071 1.801685 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 0.978935 1.204218 -0.257374 2 1 0 1.303930 2.123468 0.197807 3 1 0 0.823860 1.275291 -1.318003 4 6 0 1.412350 -0.002517 0.277564 5 1 0 1.804855 -0.003004 1.279248 6 6 0 0.974019 -1.208039 -0.256383 7 1 0 1.296425 -2.128056 0.199029 8 1 0 0.820816 -1.279672 -1.317268 9 6 0 -0.979288 -1.204368 0.256490 10 1 0 -1.304215 -2.123166 -0.199625 11 1 0 -0.825191 -1.276755 1.317124 12 6 0 -1.412244 0.002972 -0.277592 13 1 0 -1.804928 0.004221 -1.279213 14 6 0 -0.973970 1.207903 0.257341 15 1 0 -1.295676 2.128589 -0.197176 16 1 0 -0.818685 1.278076 1.317807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910457 4.0358408 2.4725768 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7848046143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321705 A.U. after 9 cycles Convg = 0.5313D-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 -0.000122673 0.000125848 -0.000021445 2 1 -0.000032083 -0.000065373 0.000090902 3 1 0.000073467 0.000056853 0.000061210 4 6 0.000004635 -0.000060020 0.000050899 5 1 0.000029438 -0.000005207 -0.000033918 6 6 0.000020195 0.000030946 0.000167845 7 1 -0.000008817 -0.000004723 -0.000019827 8 1 -0.000014256 -0.000009478 -0.000074295 9 6 0.000007099 -0.000037480 0.000196344 10 1 0.000038770 0.000028641 -0.000090267 11 1 -0.000028469 -0.000007403 -0.000059955 12 6 0.000056901 -0.000011541 -0.000137923 13 1 -0.000014123 0.000013718 0.000045180 14 6 -0.000121148 -0.000154777 -0.000062304 15 1 0.000005693 0.000011381 -0.000051331 16 1 0.000105371 0.000088615 -0.000061114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196344 RMS 0.000072046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100005 RMS 0.000030950 Search for a saddle point. Step number 25 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 13 14 15 16 18 19 20 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06047 0.00615 0.00755 0.01380 0.01455 Eigenvalues --- 0.01587 0.02046 0.02225 0.02433 0.02843 Eigenvalues --- 0.02997 0.03543 0.03764 0.03972 0.04067 Eigenvalues --- 0.04256 0.05882 0.06646 0.06749 0.07196 Eigenvalues --- 0.08324 0.08781 0.09577 0.10812 0.13971 Eigenvalues --- 0.13989 0.14297 0.17755 0.21995 0.25846 Eigenvalues --- 0.32380 0.36199 0.38802 0.38833 0.39055 Eigenvalues --- 0.40282 0.40381 0.40407 0.40474 0.46518 Eigenvalues --- 0.47385 0.55089 Eigenvectors required to have negative eigenvalues: R10 R5 R11 A30 A16 1 0.22971 -0.20063 0.20045 0.19164 -0.18830 A34 A17 D22 R4 A7 1 -0.18401 0.18350 0.18346 -0.17705 -0.17296 RFO step: Lambda0=4.332152163D-08 Lambda=-1.41908760D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066005 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00004 0.00000 -0.00004 -0.00004 2.03335 R2 2.03006 -0.00003 0.00000 -0.00018 -0.00018 2.02988 R3 2.62544 -0.00008 0.00000 -0.00007 -0.00007 2.62537 R4 4.51881 0.00010 0.00000 0.00125 0.00125 4.52007 R5 4.51895 0.00007 0.00000 0.00071 0.00071 4.51966 R6 2.03304 0.00000 0.00000 0.00001 0.00001 2.03305 R7 2.62564 -0.00001 0.00000 -0.00019 -0.00019 2.62545 R8 2.03334 0.00001 0.00000 0.00001 0.00001 2.03336 R9 2.03010 0.00000 0.00000 -0.00006 -0.00005 2.03004 R10 4.51870 0.00004 0.00000 0.00168 0.00168 4.52038 R11 4.52066 0.00000 0.00000 -0.00070 -0.00070 4.51995 R12 2.03337 -0.00003 0.00000 -0.00004 -0.00004 2.03334 R13 2.02997 0.00000 0.00000 0.00008 0.00008 2.03005 R14 2.62554 -0.00001 0.00000 -0.00011 -0.00011 2.62543 R15 2.03306 -0.00001 0.00000 -0.00001 -0.00001 2.03305 R16 2.62536 -0.00005 0.00000 0.00002 0.00002 2.62537 R17 2.03332 -0.00001 0.00000 0.00003 0.00003 2.03334 R18 2.02970 0.00009 0.00000 0.00021 0.00021 2.02991 A1 1.98748 -0.00006 0.00000 -0.00085 -0.00085 1.98663 A2 2.07708 0.00003 0.00000 0.00003 0.00003 2.07711 A3 1.49273 0.00005 0.00000 0.00030 0.00030 1.49303 A4 2.07447 0.00000 0.00000 0.00036 0.00036 2.07483 A5 2.14100 -0.00003 0.00000 -0.00039 -0.00039 2.14061 A6 1.57851 0.00003 0.00000 0.00087 0.00087 1.57938 A7 0.99590 0.00005 0.00000 0.00029 0.00029 0.99619 A8 2.06315 -0.00003 0.00000 -0.00013 -0.00013 2.06302 A9 2.10276 0.00001 0.00000 0.00016 0.00016 2.10293 A10 2.06293 0.00002 0.00000 0.00003 0.00003 2.06296 A11 2.07680 0.00000 0.00000 0.00033 0.00033 2.07713 A12 2.07412 0.00003 0.00000 0.00055 0.00055 2.07468 A13 1.58022 0.00000 0.00000 -0.00068 -0.00068 1.57954 A14 1.98634 -0.00001 0.00000 0.00025 0.00025 1.98659 A15 1.49309 0.00000 0.00000 -0.00008 -0.00008 1.49301 A16 2.14197 -0.00004 0.00000 -0.00117 -0.00117 2.14080 A17 0.99507 0.00004 0.00000 0.00091 0.00091 0.99598 A18 1.49220 0.00003 0.00000 0.00100 0.00100 1.49320 A19 2.14062 -0.00001 0.00000 0.00049 0.00049 2.14111 A20 1.57975 0.00003 0.00000 -0.00008 -0.00008 1.57968 A21 1.98702 -0.00003 0.00000 -0.00052 -0.00052 1.98651 A22 2.07712 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A23 2.07465 0.00001 0.00000 -0.00019 -0.00019 2.07446 A24 0.99593 0.00002 0.00000 -0.00014 -0.00014 0.99578 A25 2.06307 0.00000 0.00000 -0.00015 -0.00015 2.06292 A26 2.10291 -0.00002 0.00000 0.00005 0.00005 2.10296 A27 2.06305 0.00002 0.00000 -0.00004 -0.00004 2.06301 A28 1.57875 0.00003 0.00000 0.00062 0.00062 1.57937 A29 1.49311 0.00004 0.00000 0.00032 0.00032 1.49343 A30 2.14111 -0.00007 0.00000 -0.00022 -0.00022 2.14088 A31 2.07734 0.00000 0.00000 -0.00031 -0.00031 2.07703 A32 2.07423 0.00002 0.00000 0.00049 0.00049 2.07473 A33 1.98711 -0.00003 0.00000 -0.00067 -0.00067 1.98644 A34 0.99594 0.00004 0.00000 0.00007 0.00007 0.99601 D1 -1.82440 -0.00002 0.00000 -0.00049 -0.00049 -1.82489 D2 1.87313 0.00000 0.00000 0.00032 0.00032 1.87345 D3 -0.07007 -0.00002 0.00000 -0.00094 -0.00094 -0.07100 D4 0.31442 0.00005 0.00000 0.00079 0.00079 0.31522 D5 3.10171 0.00005 0.00000 0.00099 0.00099 3.10270 D6 2.87149 0.00000 0.00000 -0.00033 -0.00033 2.87116 D7 -0.62441 -0.00001 0.00000 -0.00013 -0.00013 -0.62454 D8 -1.17137 -0.00001 0.00000 -0.00004 -0.00004 -1.17141 D9 1.61592 -0.00002 0.00000 0.00016 0.00016 1.61608 D10 2.17413 0.00000 0.00000 0.00123 0.00123 2.17536 D11 0.15650 0.00004 0.00000 0.00214 0.00214 0.15864 D12 -2.03096 0.00003 0.00000 0.00117 0.00117 -2.02979 D13 -2.03089 0.00001 0.00000 0.00114 0.00114 -2.02976 D14 2.17396 0.00002 0.00000 0.00151 0.00151 2.17547 D15 0.15651 0.00004 0.00000 0.00215 0.00215 0.15866 D16 -3.10302 0.00002 0.00000 0.00041 0.00041 -3.10261 D17 0.62671 -0.00002 0.00000 -0.00174 -0.00174 0.62497 D18 -1.61586 0.00002 0.00000 -0.00007 -0.00007 -1.61593 D19 -0.31569 0.00000 0.00000 0.00058 0.00058 -0.31511 D20 -2.86914 -0.00004 0.00000 -0.00157 -0.00157 -2.87072 D21 1.17148 0.00000 0.00000 0.00009 0.00009 1.17157 D22 -1.87470 0.00001 0.00000 0.00109 0.00109 -1.87361 D23 1.82600 -0.00002 0.00000 -0.00098 -0.00098 1.82503 D24 0.07149 0.00001 0.00000 -0.00039 -0.00039 0.07110 D25 2.02917 0.00001 0.00000 0.00042 0.00042 2.02958 D26 -2.17636 0.00001 0.00000 0.00081 0.00081 -2.17555 D27 -0.15966 -0.00001 0.00000 0.00079 0.00079 -0.15887 D28 -2.17617 0.00000 0.00000 0.00049 0.00049 -2.17568 D29 -0.15954 -0.00002 0.00000 0.00065 0.00065 -0.15890 D30 2.02896 0.00001 0.00000 0.00057 0.00057 2.02952 D31 0.07140 0.00001 0.00000 -0.00027 -0.00027 0.07113 D32 1.82448 0.00002 0.00000 0.00095 0.00095 1.82543 D33 -1.87345 -0.00003 0.00000 -0.00039 -0.00039 -1.87384 D34 1.17221 -0.00001 0.00000 -0.00065 -0.00065 1.17156 D35 -1.61570 0.00001 0.00000 -0.00018 -0.00018 -1.61588 D36 -0.31367 -0.00007 0.00000 -0.00175 -0.00175 -0.31542 D37 -3.10158 -0.00005 0.00000 -0.00129 -0.00129 -3.10287 D38 -2.87016 0.00000 0.00000 -0.00019 -0.00019 -2.87035 D39 0.62512 0.00002 0.00000 0.00027 0.00027 0.62539 D40 1.61654 -0.00006 0.00000 -0.00060 -0.00060 1.61595 D41 3.10290 0.00000 0.00000 0.00013 0.00013 3.10303 D42 -0.62398 -0.00001 0.00000 -0.00098 -0.00098 -0.62496 D43 -1.17137 -0.00004 0.00000 -0.00011 -0.00011 -1.17148 D44 0.31498 0.00003 0.00000 0.00061 0.00061 0.31560 D45 2.87129 0.00002 0.00000 -0.00050 -0.00050 2.87080 D46 -0.07008 -0.00001 0.00000 -0.00094 -0.00094 -0.07102 D47 1.87334 -0.00001 0.00000 0.00022 0.00022 1.87356 D48 -1.82470 -0.00001 0.00000 -0.00074 -0.00074 -1.82545 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002253 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-6.878814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244723 -1.958720 0.383698 2 1 0 1.149072 -1.430840 0.631241 3 1 0 0.212108 -2.964062 0.760603 4 6 0 -0.942235 -1.245630 0.270811 5 1 0 -0.884294 -0.179325 0.140136 6 6 0 -2.119012 -1.888594 -0.092538 7 1 0 -3.017025 -1.307230 -0.208214 8 1 0 -2.292169 -2.889697 0.256502 9 6 0 -1.746085 -2.381014 -2.015945 10 1 0 -2.650289 -2.909055 -2.263644 11 1 0 -1.713399 -1.375841 -2.393543 12 6 0 -0.558942 -3.093890 -1.903227 13 1 0 -0.616757 -4.160212 -1.772647 14 6 0 0.617715 -2.450784 -1.539890 15 1 0 1.515865 -3.032026 -1.424759 16 1 0 0.790698 -1.449664 -1.888754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 H 1.074166 1.801502 0.000000 4 C 1.389284 2.130206 2.127301 0.000000 5 H 2.121379 2.437633 3.056442 1.075844 0.000000 6 C 2.412253 3.378428 2.705291 1.389327 2.121384 7 H 3.378431 4.251627 3.756460 2.130261 2.437634 8 H 2.705313 3.756439 2.555591 2.127318 3.056431 9 C 3.146416 4.036379 3.447271 2.676662 3.199813 10 H 4.036415 5.000062 4.164421 3.479639 4.043306 11 H 3.447762 4.164864 4.022271 2.776767 2.922088 12 C 2.676661 3.479451 2.776214 2.879135 3.574336 13 H 3.199772 4.043056 2.921498 3.574415 4.424678 14 C 2.020258 2.456916 2.391703 2.676654 3.199694 15 H 2.457297 2.631629 2.545626 3.479717 4.043212 16 H 2.391916 2.545420 3.106004 2.776402 2.921601 6 7 8 9 10 6 C 0.000000 7 H 1.076007 0.000000 8 H 1.074253 1.801549 0.000000 9 C 2.020160 2.456866 2.391857 0.000000 10 H 2.457091 2.631564 2.545537 1.075996 0.000000 11 H 2.392084 2.545548 3.106360 1.074254 1.801494 12 C 2.676781 3.479568 2.776725 1.389319 2.130210 13 H 3.199966 4.043296 2.922098 2.121348 2.437564 14 C 3.146516 4.036386 3.447766 2.412269 3.378413 15 H 4.036656 5.000200 4.165095 3.378407 4.251551 16 H 3.447530 4.164523 4.022422 2.705338 3.756428 11 12 13 14 15 11 H 0.000000 12 C 2.127175 0.000000 13 H 3.056282 1.075842 0.000000 14 C 2.705239 1.389287 2.121377 0.000000 15 H 3.756281 2.130160 2.437602 1.075998 0.000000 16 H 2.555536 2.127255 3.056383 1.074183 1.801396 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 0.976295 1.206598 -0.256964 2 1 0 1.299532 2.126500 0.198096 3 1 0 0.821441 1.278092 -1.317503 4 6 0 1.412546 0.000782 0.277641 5 1 0 1.804847 0.001066 1.279409 6 6 0 0.977600 -1.205655 -0.256741 7 1 0 1.301765 -2.125126 0.198541 8 1 0 0.823245 -1.277499 -1.317416 9 6 0 -0.976219 -1.206649 0.256716 10 1 0 -1.299691 -2.126435 -0.198396 11 1 0 -0.822054 -1.278207 1.317439 12 6 0 -1.412542 -0.000691 -0.277600 13 1 0 -1.804953 -0.000870 -1.279324 14 6 0 -0.977519 1.205620 0.256896 15 1 0 -1.302116 2.125116 -0.198008 16 1 0 -0.822977 1.277329 1.317483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910110 4.0339866 2.4718325 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7648150651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322386 A.U. after 10 cycles Convg = 0.4545D-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 0.000004416 0.000070518 -0.000020938 2 1 -0.000008547 -0.000008725 0.000010566 3 1 -0.000005522 -0.000028788 0.000054604 4 6 -0.000008249 -0.000067156 0.000034626 5 1 0.000008241 -0.000006588 -0.000016183 6 6 0.000010988 -0.000006552 -0.000036436 7 1 0.000008061 -0.000007087 0.000017646 8 1 -0.000010683 0.000020090 0.000014853 9 6 0.000022558 0.000019256 -0.000031205 10 1 -0.000001327 0.000001184 0.000006820 11 1 -0.000021248 -0.000003534 0.000007688 12 6 0.000004163 0.000038814 -0.000007224 13 1 0.000005555 0.000000887 0.000022052 14 6 -0.000010982 -0.000057753 -0.000057459 15 1 -0.000002909 0.000000910 0.000024882 16 1 0.000005484 0.000034523 -0.000024292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070518 RMS 0.000025843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034787 RMS 0.000011244 Search for a saddle point. Step number 26 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 13 14 15 16 18 19 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06005 0.00270 0.00960 0.01360 0.01551 Eigenvalues --- 0.01773 0.02124 0.02207 0.02461 0.02958 Eigenvalues --- 0.03018 0.03143 0.03715 0.03998 0.04080 Eigenvalues --- 0.04267 0.05893 0.06634 0.06754 0.07177 Eigenvalues --- 0.08326 0.08822 0.09537 0.10796 0.13969 Eigenvalues --- 0.13977 0.14307 0.17789 0.22039 0.25849 Eigenvalues --- 0.32387 0.36142 0.38804 0.38836 0.39055 Eigenvalues --- 0.40284 0.40381 0.40404 0.40476 0.46521 Eigenvalues --- 0.47398 0.55004 Eigenvectors required to have negative eigenvalues: R10 R5 R11 R4 A16 1 0.22380 -0.21129 0.20060 -0.19108 -0.19049 A17 A30 D22 A34 A24 1 0.18639 0.18532 0.18288 -0.17790 0.17629 RFO step: Lambda0=4.560145289D-09 Lambda=-3.20813086D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096856 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.02988 0.00003 0.00000 0.00009 0.00009 2.02997 R3 2.62537 -0.00003 0.00000 0.00003 0.00003 2.62540 R4 4.52007 0.00002 0.00000 0.00034 0.00034 4.52041 R5 4.51966 0.00003 0.00000 0.00074 0.00074 4.52041 R6 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R7 2.62545 -0.00002 0.00000 -0.00027 -0.00027 2.62518 R8 2.03336 -0.00001 0.00000 -0.00006 -0.00006 2.03330 R9 2.03004 -0.00002 0.00000 -0.00013 -0.00013 2.02991 R10 4.52038 0.00000 0.00000 0.00027 0.00027 4.52066 R11 4.51995 0.00001 0.00000 0.00083 0.00083 4.52079 R12 2.03334 0.00000 0.00000 0.00001 0.00001 2.03334 R13 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02998 R14 2.62543 0.00000 0.00000 -0.00014 -0.00014 2.62529 R15 2.03305 0.00000 0.00000 0.00003 0.00003 2.03307 R16 2.62537 -0.00002 0.00000 0.00008 0.00008 2.62545 R17 2.03334 0.00000 0.00000 0.00003 0.00003 2.03337 R18 2.02991 0.00003 0.00000 0.00027 0.00027 2.03018 A1 1.98663 0.00000 0.00000 -0.00038 -0.00038 1.98626 A2 2.07711 0.00001 0.00000 -0.00019 -0.00019 2.07691 A3 1.49303 0.00001 0.00000 -0.00042 -0.00042 1.49261 A4 2.07483 -0.00002 0.00000 0.00003 0.00003 2.07486 A5 2.14061 0.00001 0.00000 0.00028 0.00028 2.14089 A6 1.57938 0.00000 0.00000 0.00097 0.00097 1.58034 A7 0.99619 -0.00001 0.00000 -0.00034 -0.00034 0.99585 A8 2.06302 -0.00002 0.00000 -0.00034 -0.00034 2.06267 A9 2.10293 0.00003 0.00000 0.00036 0.00036 2.10328 A10 2.06296 -0.00001 0.00000 -0.00015 -0.00015 2.06281 A11 2.07713 0.00000 0.00000 0.00008 0.00008 2.07721 A12 2.07468 -0.00001 0.00000 -0.00023 -0.00023 2.07445 A13 1.57954 0.00000 0.00000 -0.00054 -0.00054 1.57901 A14 1.98659 0.00000 0.00000 0.00000 0.00000 1.98659 A15 1.49301 0.00000 0.00000 0.00051 0.00051 1.49352 A16 2.14080 0.00001 0.00000 0.00038 0.00038 2.14118 A17 0.99598 -0.00001 0.00000 -0.00022 -0.00022 0.99576 A18 1.49320 0.00000 0.00000 0.00023 0.00023 1.49343 A19 2.14111 0.00000 0.00000 -0.00005 -0.00005 2.14105 A20 1.57968 -0.00001 0.00000 -0.00115 -0.00115 1.57853 A21 1.98651 0.00000 0.00000 -0.00002 -0.00002 1.98648 A22 2.07707 0.00000 0.00000 0.00007 0.00007 2.07714 A23 2.07446 0.00001 0.00000 0.00052 0.00052 2.07497 A24 0.99578 -0.00001 0.00000 0.00003 0.00003 0.99582 A25 2.06292 0.00000 0.00000 -0.00012 -0.00012 2.06280 A26 2.10296 0.00001 0.00000 0.00032 0.00032 2.10328 A27 2.06301 -0.00002 0.00000 -0.00036 -0.00036 2.06265 A28 1.57937 0.00000 0.00000 0.00096 0.00096 1.58034 A29 1.49343 -0.00001 0.00000 -0.00168 -0.00168 1.49175 A30 2.14088 0.00000 0.00000 -0.00011 -0.00012 2.14077 A31 2.07703 0.00001 0.00000 -0.00022 -0.00022 2.07681 A32 2.07473 -0.00002 0.00000 0.00021 0.00021 2.07494 A33 1.98644 0.00001 0.00000 0.00035 0.00035 1.98679 A34 0.99601 0.00000 0.00000 -0.00015 -0.00015 0.99586 D1 -1.82489 -0.00001 0.00000 -0.00051 -0.00051 -1.82540 D2 1.87345 -0.00001 0.00000 0.00049 0.00049 1.87394 D3 -0.07100 0.00000 0.00000 -0.00118 -0.00118 -0.07218 D4 0.31522 0.00001 0.00000 0.00021 0.00021 0.31543 D5 3.10270 0.00000 0.00000 -0.00027 -0.00027 3.10244 D6 2.87116 -0.00001 0.00000 -0.00090 -0.00090 2.87026 D7 -0.62454 -0.00001 0.00000 -0.00138 -0.00138 -0.62591 D8 -1.17141 0.00000 0.00000 0.00015 0.00015 -1.17126 D9 1.61608 -0.00001 0.00000 -0.00033 -0.00033 1.61575 D10 2.17536 0.00000 0.00000 0.00196 0.00196 2.17732 D11 0.15864 0.00000 0.00000 0.00264 0.00264 0.16128 D12 -2.02979 0.00002 0.00000 0.00171 0.00171 -2.02808 D13 -2.02976 0.00001 0.00000 0.00162 0.00162 -2.02814 D14 2.17547 0.00000 0.00000 0.00187 0.00187 2.17734 D15 0.15866 0.00000 0.00000 0.00260 0.00260 0.16127 D16 -3.10261 -0.00001 0.00000 -0.00066 -0.00066 -3.10327 D17 0.62497 0.00001 0.00000 -0.00039 -0.00039 0.62458 D18 -1.61593 -0.00001 0.00000 -0.00038 -0.00038 -1.61631 D19 -0.31511 -0.00001 0.00000 -0.00118 -0.00118 -0.31629 D20 -2.87072 0.00000 0.00000 -0.00091 -0.00091 -2.87162 D21 1.17157 -0.00001 0.00000 -0.00089 -0.00089 1.17068 D22 -1.87361 0.00000 0.00000 0.00014 0.00014 -1.87347 D23 1.82503 0.00001 0.00000 0.00036 0.00036 1.82539 D24 0.07110 0.00000 0.00000 -0.00053 -0.00053 0.07058 D25 2.02958 -0.00001 0.00000 0.00064 0.00063 2.03022 D26 -2.17555 -0.00001 0.00000 0.00074 0.00074 -2.17481 D27 -0.15887 -0.00001 0.00000 0.00117 0.00117 -0.15769 D28 -2.17568 0.00000 0.00000 0.00110 0.00110 -2.17458 D29 -0.15890 -0.00001 0.00000 0.00121 0.00121 -0.15768 D30 2.02952 0.00000 0.00000 0.00094 0.00094 2.03046 D31 0.07113 0.00000 0.00000 -0.00056 -0.00056 0.07057 D32 1.82543 0.00000 0.00000 -0.00031 -0.00031 1.82512 D33 -1.87384 0.00001 0.00000 0.00069 0.00069 -1.87315 D34 1.17156 -0.00001 0.00000 -0.00108 -0.00108 1.17048 D35 -1.61588 -0.00001 0.00000 -0.00049 -0.00049 -1.61638 D36 -0.31542 0.00000 0.00000 -0.00070 -0.00070 -0.31612 D37 -3.10287 0.00001 0.00000 -0.00011 -0.00011 -3.10298 D38 -2.87035 -0.00001 0.00000 -0.00173 -0.00173 -2.87208 D39 0.62539 -0.00001 0.00000 -0.00115 -0.00115 0.62424 D40 1.61595 0.00000 0.00000 0.00012 0.00011 1.61606 D41 3.10303 -0.00001 0.00000 -0.00126 -0.00126 3.10176 D42 -0.62496 0.00000 0.00000 -0.00052 -0.00052 -0.62548 D43 -1.17148 0.00001 0.00000 0.00065 0.00065 -1.17083 D44 0.31560 -0.00001 0.00000 -0.00072 -0.00072 0.31487 D45 2.87080 0.00001 0.00000 0.00001 0.00001 2.87081 D46 -0.07102 0.00000 0.00000 -0.00115 -0.00115 -0.07217 D47 1.87356 -0.00001 0.00000 0.00035 0.00035 1.87391 D48 -1.82545 0.00001 0.00000 0.00087 0.00087 -1.82458 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002909 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-1.580713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244998 -1.958218 0.383433 2 1 0 1.148887 -1.429443 0.630699 3 1 0 0.213383 -2.963212 0.761484 4 6 0 -0.942539 -1.246039 0.270698 5 1 0 -0.885063 -0.179745 0.139656 6 6 0 -2.118969 -1.889401 -0.092532 7 1 0 -3.017405 -1.308595 -0.207408 8 1 0 -2.291240 -2.890696 0.256183 9 6 0 -1.746072 -2.380195 -2.016538 10 1 0 -2.650480 -2.907790 -2.264455 11 1 0 -1.713265 -1.374731 -2.393245 12 6 0 -0.559343 -3.093550 -1.903412 13 1 0 -0.617809 -4.159759 -1.772097 14 6 0 0.617772 -2.451274 -1.539932 15 1 0 1.515093 -3.033566 -1.423478 16 1 0 0.792026 -1.450372 -1.889227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074213 1.801311 0.000000 4 C 1.389300 2.130094 2.127372 0.000000 5 H 2.121186 2.437174 3.056295 1.075852 0.000000 6 C 2.412389 3.378388 2.705971 1.389186 2.121169 7 H 3.378517 4.251473 3.756927 2.130157 2.437548 8 H 2.705220 3.756328 2.556115 2.126994 3.056169 9 C 3.146790 4.036407 3.449171 2.676457 3.198826 10 H 4.036929 5.000262 4.166664 3.479293 4.042113 11 H 3.447490 4.164030 4.023376 2.776179 2.920530 12 C 2.676864 3.479802 2.777726 2.878695 3.573580 13 H 3.199614 4.043424 2.922608 3.573266 4.423430 14 C 2.020246 2.457206 2.392096 2.676853 3.199902 15 H 2.456509 2.631912 2.544299 3.479287 4.043318 16 H 2.392097 2.545155 3.106409 2.777722 2.922923 6 7 8 9 10 6 C 0.000000 7 H 1.075974 0.000000 8 H 1.074184 1.801465 0.000000 9 C 2.020329 2.457146 2.392296 0.000000 10 H 2.457004 2.631255 2.546166 1.075999 0.000000 11 H 2.392229 2.546181 3.106714 1.074217 1.801453 12 C 2.676134 3.479161 2.775693 1.389244 2.130191 13 H 3.198272 4.041713 2.919728 2.121221 2.437538 14 C 3.146493 4.036812 3.446951 2.412460 3.378582 15 H 4.035707 4.999789 4.162913 3.378433 4.251478 16 H 3.448876 4.166579 4.022915 2.706052 3.757088 11 12 13 14 15 11 H 0.000000 12 C 2.127395 0.000000 13 H 3.056506 1.075856 0.000000 14 C 2.705702 1.389329 2.121199 0.000000 15 H 3.756923 2.130074 2.437031 1.076015 0.000000 16 H 2.556606 2.127541 3.056491 1.074326 1.801735 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 0.979176 1.204656 -0.256092 2 1 0 1.304649 2.123262 0.199967 3 1 0 0.825758 1.277761 -1.316778 4 6 0 1.412334 -0.002691 0.277613 5 1 0 1.804127 -0.003886 1.279588 6 6 0 0.974645 -1.207728 -0.257319 7 1 0 1.297091 -2.128203 0.197076 8 1 0 0.819891 -1.278347 -1.317949 9 6 0 -0.979032 -1.204514 0.257332 10 1 0 -1.304414 -2.123793 -0.197452 11 1 0 -0.824415 -1.276202 1.317944 12 6 0 -1.412292 0.002152 -0.277682 13 1 0 -1.803653 0.002427 -1.279831 14 6 0 -0.975019 1.207942 0.256263 15 1 0 -1.296645 2.127677 -0.200305 16 1 0 -0.821265 1.280402 1.317058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904595 4.0344575 2.4718655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7655690055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322257 A.U. after 10 cycles Convg = 0.7788D-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 -0.000014921 0.000000059 0.000012088 2 1 0.000007391 0.000007242 -0.000014687 3 1 -0.000025268 -0.000032748 -0.000008476 4 6 0.000047129 0.000078131 0.000010518 5 1 -0.000007444 0.000005915 0.000004202 6 6 -0.000009896 0.000011254 0.000050849 7 1 -0.000004353 0.000010737 -0.000015989 8 1 -0.000037445 -0.000042660 -0.000000959 9 6 0.000002327 -0.000048447 0.000018048 10 1 0.000007367 -0.000004096 0.000007437 11 1 0.000018599 0.000005926 -0.000021093 12 6 0.000045445 0.000017535 -0.000028464 13 1 -0.000010717 0.000001775 -0.000018098 14 6 -0.000017412 0.000024154 0.000051202 15 1 0.000007456 0.000036710 -0.000052622 16 1 -0.000008258 -0.000071487 0.000006044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078131 RMS 0.000027987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056880 RMS 0.000017045 Search for a saddle point. Step number 27 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 13 14 15 16 18 19 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06136 0.00105 0.00961 0.01366 0.01550 Eigenvalues --- 0.01717 0.01946 0.02174 0.02520 0.02802 Eigenvalues --- 0.02984 0.03034 0.03753 0.03981 0.04119 Eigenvalues --- 0.04513 0.05881 0.06607 0.06757 0.07154 Eigenvalues --- 0.08316 0.08827 0.09538 0.10608 0.13969 Eigenvalues --- 0.13976 0.14309 0.17907 0.22078 0.25854 Eigenvalues --- 0.32384 0.36022 0.38803 0.38838 0.39055 Eigenvalues --- 0.40284 0.40381 0.40395 0.40477 0.46520 Eigenvalues --- 0.47385 0.54906 Eigenvectors required to have negative eigenvalues: R5 R10 R4 A16 R11 1 -0.22815 0.22028 -0.20283 -0.19203 0.19158 A17 D22 A30 A34 A24 1 0.18830 0.18705 0.18390 -0.17682 0.17578 RFO step: Lambda0=2.777317473D-09 Lambda=-4.70674031D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125114 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00001 0.00000 -0.00001 -0.00001 2.03332 R2 2.02997 0.00003 0.00000 -0.00002 -0.00002 2.02995 R3 2.62540 0.00001 0.00000 -0.00003 -0.00003 2.62537 R4 4.52041 -0.00001 0.00000 0.00008 0.00008 4.52049 R5 4.52041 0.00002 0.00000 0.00010 0.00010 4.52051 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R7 2.62518 0.00004 0.00000 0.00012 0.00012 2.62530 R8 2.03330 0.00001 0.00000 0.00004 0.00004 2.03333 R9 2.02991 0.00005 0.00000 0.00007 0.00007 2.02998 R10 4.52066 0.00001 0.00000 -0.00009 -0.00009 4.52057 R11 4.52079 0.00002 0.00000 -0.00021 -0.00021 4.52058 R12 2.03334 -0.00001 0.00000 0.00001 0.00001 2.03335 R13 2.02998 0.00002 0.00000 0.00003 0.00003 2.03001 R14 2.62529 -0.00002 0.00000 0.00009 0.00009 2.62538 R15 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R16 2.62545 -0.00003 0.00000 -0.00002 -0.00002 2.62543 R17 2.03337 -0.00002 0.00000 -0.00003 -0.00003 2.03335 R18 2.03018 -0.00006 0.00000 -0.00004 -0.00004 2.03015 A1 1.98626 0.00000 0.00000 0.00024 0.00024 1.98650 A2 2.07691 -0.00002 0.00000 0.00031 0.00031 2.07722 A3 1.49261 0.00000 0.00000 0.00092 0.00092 1.49353 A4 2.07486 0.00002 0.00000 -0.00043 -0.00043 2.07443 A5 2.14089 -0.00002 0.00000 0.00036 0.00036 2.14126 A6 1.58034 0.00000 0.00000 -0.00126 -0.00127 1.57908 A7 0.99585 0.00001 0.00000 -0.00015 -0.00015 0.99570 A8 2.06267 0.00002 0.00000 0.00011 0.00011 2.06278 A9 2.10328 -0.00003 0.00000 -0.00019 -0.00019 2.10309 A10 2.06281 0.00001 0.00000 0.00003 0.00003 2.06284 A11 2.07721 -0.00001 0.00000 -0.00023 -0.00022 2.07698 A12 2.07445 0.00002 0.00000 0.00023 0.00023 2.07468 A13 1.57901 -0.00001 0.00000 0.00119 0.00119 1.58019 A14 1.98659 0.00000 0.00000 -0.00014 -0.00014 1.98644 A15 1.49352 0.00001 0.00000 -0.00095 -0.00095 1.49257 A16 2.14118 -0.00002 0.00000 -0.00018 -0.00018 2.14100 A17 0.99576 0.00002 0.00000 -0.00001 -0.00001 0.99575 A18 1.49343 -0.00001 0.00000 -0.00073 -0.00073 1.49270 A19 2.14105 -0.00001 0.00000 -0.00008 -0.00008 2.14098 A20 1.57853 0.00004 0.00000 0.00133 0.00133 1.57986 A21 1.98648 0.00001 0.00000 -0.00020 -0.00020 1.98628 A22 2.07714 0.00001 0.00000 -0.00024 -0.00024 2.07690 A23 2.07497 -0.00003 0.00000 0.00005 0.00005 2.07502 A24 0.99582 0.00002 0.00000 -0.00006 -0.00006 0.99576 A25 2.06280 -0.00001 0.00000 0.00001 0.00001 2.06281 A26 2.10328 -0.00001 0.00000 -0.00013 -0.00013 2.10314 A27 2.06265 0.00002 0.00000 0.00011 0.00011 2.06276 A28 1.58034 0.00000 0.00000 -0.00128 -0.00128 1.57905 A29 1.49175 0.00003 0.00000 0.00130 0.00130 1.49306 A30 2.14077 0.00000 0.00000 0.00036 0.00035 2.14112 A31 2.07681 0.00000 0.00000 0.00030 0.00030 2.07711 A32 2.07494 0.00001 0.00000 -0.00042 -0.00042 2.07452 A33 1.98679 -0.00003 0.00000 0.00006 0.00006 1.98685 A34 0.99586 0.00001 0.00000 -0.00014 -0.00015 0.99572 D1 -1.82540 0.00002 0.00000 -0.00006 -0.00006 -1.82546 D2 1.87394 0.00001 0.00000 -0.00039 -0.00039 1.87355 D3 -0.07218 0.00001 0.00000 0.00154 0.00154 -0.07064 D4 0.31543 0.00000 0.00000 0.00080 0.00080 0.31623 D5 3.10244 -0.00001 0.00000 0.00065 0.00065 3.10309 D6 2.87026 0.00002 0.00000 0.00110 0.00110 2.87137 D7 -0.62591 0.00001 0.00000 0.00096 0.00096 -0.62496 D8 -1.17126 0.00000 0.00000 0.00046 0.00046 -1.17080 D9 1.61575 -0.00001 0.00000 0.00031 0.00031 1.61606 D10 2.17732 -0.00001 0.00000 -0.00246 -0.00246 2.17486 D11 0.16128 -0.00001 0.00000 -0.00346 -0.00346 0.15783 D12 -2.02808 -0.00003 0.00000 -0.00207 -0.00207 -2.03016 D13 -2.02814 -0.00002 0.00000 -0.00206 -0.00206 -2.03020 D14 2.17734 -0.00002 0.00000 -0.00243 -0.00243 2.17492 D15 0.16127 -0.00001 0.00000 -0.00346 -0.00346 0.15781 D16 -3.10327 0.00002 0.00000 0.00087 0.00087 -3.10241 D17 0.62458 0.00000 0.00000 0.00117 0.00117 0.62575 D18 -1.61631 0.00002 0.00000 0.00045 0.00045 -1.61585 D19 -0.31629 0.00001 0.00000 0.00073 0.00073 -0.31556 D20 -2.87162 -0.00001 0.00000 0.00104 0.00104 -2.87058 D21 1.17068 0.00002 0.00000 0.00032 0.00032 1.17100 D22 -1.87347 0.00001 0.00000 -0.00056 -0.00056 -1.87403 D23 1.82539 0.00000 0.00000 -0.00024 -0.00024 1.82516 D24 0.07058 0.00000 0.00000 0.00122 0.00122 0.07180 D25 2.03022 0.00001 0.00000 -0.00159 -0.00159 2.02863 D26 -2.17481 0.00000 0.00000 -0.00189 -0.00189 -2.17669 D27 -0.15769 0.00000 0.00000 -0.00274 -0.00274 -0.16043 D28 -2.17458 -0.00001 0.00000 -0.00199 -0.00199 -2.17658 D29 -0.15768 0.00000 0.00000 -0.00275 -0.00275 -0.16043 D30 2.03046 -0.00001 0.00000 -0.00166 -0.00166 2.02880 D31 0.07057 0.00000 0.00000 0.00123 0.00123 0.07179 D32 1.82512 0.00000 0.00000 0.00007 0.00007 1.82520 D33 -1.87315 -0.00002 0.00000 -0.00070 -0.00070 -1.87384 D34 1.17048 0.00001 0.00000 0.00049 0.00049 1.17097 D35 -1.61638 0.00001 0.00000 0.00051 0.00051 -1.61587 D36 -0.31612 0.00000 0.00000 0.00058 0.00058 -0.31555 D37 -3.10298 0.00000 0.00000 0.00060 0.00060 -3.10239 D38 -2.87208 0.00001 0.00000 0.00137 0.00137 -2.87072 D39 0.62424 0.00001 0.00000 0.00139 0.00139 0.62563 D40 1.61606 -0.00001 0.00000 0.00013 0.00013 1.61619 D41 3.10176 0.00002 0.00000 0.00090 0.00090 3.10266 D42 -0.62548 -0.00002 0.00000 0.00080 0.00080 -0.62469 D43 -1.17083 -0.00001 0.00000 0.00017 0.00017 -1.17066 D44 0.31487 0.00002 0.00000 0.00094 0.00094 0.31581 D45 2.87081 -0.00002 0.00000 0.00084 0.00084 2.87165 D46 -0.07217 0.00000 0.00000 0.00154 0.00154 -0.07063 D47 1.87391 0.00001 0.00000 -0.00041 -0.00041 1.87350 D48 -1.82458 -0.00002 0.00000 -0.00042 -0.00042 -1.82500 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003877 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-2.339492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244860 -1.959102 0.383619 2 1 0 1.149201 -1.431494 0.631699 3 1 0 0.211801 -2.964408 0.760681 4 6 0 -0.942065 -1.245934 0.270849 5 1 0 -0.883805 -0.179674 0.139875 6 6 0 -2.118897 -1.888517 -0.092705 7 1 0 -3.016657 -1.306788 -0.208383 8 1 0 -2.292589 -2.889392 0.256625 9 6 0 -1.746138 -2.381090 -2.016165 10 1 0 -2.650199 -2.909621 -2.263380 11 1 0 -1.714327 -1.376016 -2.394051 12 6 0 -0.558844 -3.093636 -1.903314 13 1 0 -0.616524 -4.159886 -1.772013 14 6 0 0.617793 -2.450392 -1.540045 15 1 0 1.515955 -3.031541 -1.424507 16 1 0 0.790409 -1.449093 -1.888955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074201 1.801438 0.000000 4 C 1.389286 2.130267 2.127086 0.000000 5 H 2.121240 2.437633 3.056222 1.075852 0.000000 6 C 2.412304 3.378474 2.705172 1.389251 2.121247 7 H 3.378383 4.251548 3.756291 2.130094 2.437361 8 H 2.705589 3.756603 2.555713 2.127223 3.056285 9 C 3.146603 4.036818 3.447413 2.676854 3.199743 10 H 4.036267 5.000177 4.164011 3.479640 4.043314 11 H 3.448746 4.166297 4.023094 2.777589 2.922632 12 C 2.676410 3.479428 2.776232 2.878862 3.573708 13 H 3.198778 4.042244 2.920587 3.573567 4.423668 14 C 2.020131 2.457034 2.392150 2.676418 3.198920 15 H 2.456650 2.631092 2.545658 3.479150 4.042188 16 H 2.392138 2.546122 3.106692 2.776237 2.920713 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074221 1.801428 0.000000 9 C 2.020217 2.456912 2.392186 0.000000 10 H 2.456983 2.631801 2.545333 1.076005 0.000000 11 H 2.392181 2.545191 3.106570 1.074235 1.801353 12 C 2.676637 3.479434 2.777215 1.389289 2.130088 13 H 3.199425 4.042987 2.922109 2.121262 2.437301 14 C 3.146422 4.036134 3.448343 2.412398 3.378443 15 H 4.036378 4.999830 4.165503 3.378520 4.251518 16 H 3.447269 4.163931 4.022791 2.705341 3.756476 11 12 13 14 15 11 H 0.000000 12 C 2.127482 0.000000 13 H 3.056474 1.075851 0.000000 14 C 2.705992 1.389317 2.121253 0.000000 15 H 3.757059 2.130235 2.437496 1.076001 0.000000 16 H 2.556200 2.127254 3.056392 1.074306 1.801741 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 0.978247 1.204995 -0.257020 2 1 0 1.303317 2.124420 0.197659 3 1 0 0.823972 1.276398 -1.317684 4 6 0 1.412418 -0.001546 0.277648 5 1 0 1.804170 -0.001731 1.279640 6 6 0 0.975508 -1.207307 -0.256457 7 1 0 1.298107 -2.127124 0.199208 8 1 0 0.821703 -1.279314 -1.317169 9 6 0 -0.978515 -1.205097 0.256445 10 1 0 -1.303328 -2.124051 -0.199414 11 1 0 -0.824864 -1.277878 1.317141 12 6 0 -1.412375 0.001804 -0.277671 13 1 0 -1.803932 0.002621 -1.279738 14 6 0 -0.975360 1.207298 0.257121 15 1 0 -1.297865 2.127463 -0.197921 16 1 0 -0.820820 1.278319 1.317879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906847 4.0344249 2.4719289 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7668531192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322374 A.U. after 9 cycles Convg = 0.6048D-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 -0.000042083 0.000012041 0.000022181 2 1 0.000000200 0.000012051 -0.000014238 3 1 0.000023743 -0.000036350 0.000010899 4 6 0.000028796 0.000048058 -0.000016408 5 1 -0.000003897 0.000002491 0.000004333 6 6 -0.000035874 0.000017711 0.000030863 7 1 -0.000004202 -0.000000771 0.000003564 8 1 0.000000689 -0.000024925 -0.000013084 9 6 -0.000011628 -0.000041198 -0.000015928 10 1 0.000000533 -0.000000696 0.000006053 11 1 0.000035557 0.000010038 0.000013662 12 6 0.000028087 0.000020056 -0.000002625 13 1 -0.000003416 -0.000000254 -0.000009704 14 6 -0.000049432 0.000020358 -0.000002184 15 1 0.000000485 0.000019115 -0.000027629 16 1 0.000032442 -0.000057724 0.000010245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057724 RMS 0.000022843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040860 RMS 0.000011852 Search for a saddle point. Step number 28 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 13 14 15 16 18 19 20 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06142 0.00581 0.00897 0.01302 0.01399 Eigenvalues --- 0.01578 0.01921 0.02177 0.02474 0.02822 Eigenvalues --- 0.02992 0.03092 0.03810 0.04039 0.04160 Eigenvalues --- 0.04791 0.05897 0.06621 0.06750 0.07158 Eigenvalues --- 0.08322 0.08815 0.09675 0.10457 0.13969 Eigenvalues --- 0.13993 0.14310 0.18020 0.22130 0.25870 Eigenvalues --- 0.32472 0.36035 0.38815 0.38841 0.39055 Eigenvalues --- 0.40286 0.40385 0.40395 0.40485 0.46528 Eigenvalues --- 0.47439 0.54913 Eigenvectors required to have negative eigenvalues: R5 R10 R4 R11 A16 1 -0.23672 0.21667 -0.21062 0.19158 -0.18758 A30 A17 D22 A34 A24 1 0.18546 0.18490 0.18280 -0.17814 0.17410 RFO step: Lambda0=2.427185085D-10 Lambda=-2.87654798D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051533 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R2 2.02995 0.00003 0.00000 0.00025 0.00025 2.03020 R3 2.62537 0.00001 0.00000 0.00000 0.00000 2.62537 R4 4.52049 0.00000 0.00000 0.00064 0.00064 4.52113 R5 4.52051 0.00002 0.00000 0.00095 0.00095 4.52146 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62530 0.00002 0.00000 0.00006 0.00006 2.62536 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.02998 0.00002 0.00000 0.00003 0.00003 2.03002 R10 4.52057 0.00000 0.00000 0.00032 0.00032 4.52089 R11 4.52058 0.00001 0.00000 0.00029 0.00029 4.52087 R12 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03333 R13 2.03001 0.00001 0.00000 0.00004 0.00004 2.03005 R14 2.62538 -0.00001 0.00000 -0.00009 -0.00009 2.62529 R15 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R16 2.62543 -0.00003 0.00000 -0.00016 -0.00016 2.62527 R17 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R18 2.03015 -0.00004 0.00000 -0.00028 -0.00028 2.02987 A1 1.98650 0.00000 0.00000 0.00007 0.00007 1.98657 A2 2.07722 -0.00002 0.00000 -0.00030 -0.00030 2.07692 A3 1.49353 0.00000 0.00000 -0.00071 -0.00071 1.49282 A4 2.07443 0.00002 0.00000 0.00042 0.00042 2.07485 A5 2.14126 -0.00002 0.00000 -0.00029 -0.00029 2.14097 A6 1.57908 0.00001 0.00000 0.00048 0.00048 1.57956 A7 0.99570 0.00001 0.00000 0.00010 0.00010 0.99579 A8 2.06278 0.00001 0.00000 -0.00001 -0.00001 2.06277 A9 2.10309 -0.00002 0.00000 0.00015 0.00015 2.10324 A10 2.06284 0.00000 0.00000 -0.00011 -0.00011 2.06273 A11 2.07698 -0.00001 0.00000 0.00002 0.00002 2.07700 A12 2.07468 0.00002 0.00000 0.00036 0.00036 2.07503 A13 1.58019 -0.00002 0.00000 -0.00082 -0.00082 1.57937 A14 1.98644 0.00000 0.00000 -0.00015 -0.00015 1.98629 A15 1.49257 0.00001 0.00000 0.00060 0.00060 1.49317 A16 2.14100 -0.00001 0.00000 -0.00014 -0.00014 2.14086 A17 0.99575 0.00001 0.00000 0.00020 0.00020 0.99595 A18 1.49270 0.00000 0.00000 -0.00007 -0.00007 1.49264 A19 2.14098 -0.00001 0.00000 -0.00013 -0.00013 2.14085 A20 1.57986 0.00002 0.00000 -0.00003 -0.00003 1.57983 A21 1.98628 0.00001 0.00000 0.00044 0.00044 1.98672 A22 2.07690 0.00000 0.00000 0.00023 0.00023 2.07713 A23 2.07502 -0.00002 0.00000 -0.00048 -0.00048 2.07455 A24 0.99576 0.00002 0.00000 0.00019 0.00019 0.99595 A25 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A26 2.10314 0.00000 0.00000 -0.00004 -0.00004 2.10311 A27 2.06276 0.00001 0.00000 0.00006 0.00006 2.06282 A28 1.57905 0.00000 0.00000 0.00041 0.00040 1.57946 A29 1.49306 0.00001 0.00000 0.00007 0.00007 1.49312 A30 2.14112 0.00000 0.00000 -0.00021 -0.00021 2.14091 A31 2.07711 0.00000 0.00000 -0.00002 -0.00002 2.07709 A32 2.07452 0.00001 0.00000 0.00041 0.00041 2.07493 A33 1.98685 -0.00002 0.00000 -0.00057 -0.00057 1.98627 A34 0.99572 0.00001 0.00000 0.00021 0.00021 0.99592 D1 -1.82546 0.00001 0.00000 0.00035 0.00035 -1.82511 D2 1.87355 0.00000 0.00000 0.00013 0.00013 1.87369 D3 -0.07064 0.00000 0.00000 -0.00070 -0.00070 -0.07134 D4 0.31623 -0.00001 0.00000 -0.00051 -0.00051 0.31571 D5 3.10309 -0.00001 0.00000 -0.00047 -0.00047 3.10262 D6 2.87137 0.00001 0.00000 -0.00015 -0.00015 2.87122 D7 -0.62496 0.00001 0.00000 -0.00011 -0.00011 -0.62507 D8 -1.17080 -0.00001 0.00000 0.00002 0.00002 -1.17078 D9 1.61606 -0.00001 0.00000 0.00006 0.00006 1.61613 D10 2.17486 0.00001 0.00000 0.00115 0.00116 2.17602 D11 0.15783 0.00001 0.00000 0.00162 0.00162 0.15944 D12 -2.03016 -0.00001 0.00000 0.00084 0.00084 -2.02932 D13 -2.03020 0.00000 0.00000 0.00088 0.00088 -2.02932 D14 2.17492 0.00000 0.00000 0.00093 0.00093 2.17585 D15 0.15781 0.00001 0.00000 0.00163 0.00163 0.15944 D16 -3.10241 0.00000 0.00000 -0.00036 -0.00036 -3.10276 D17 0.62575 -0.00001 0.00000 -0.00073 -0.00073 0.62502 D18 -1.61585 0.00001 0.00000 -0.00013 -0.00013 -1.61599 D19 -0.31556 0.00000 0.00000 -0.00029 -0.00029 -0.31585 D20 -2.87058 -0.00001 0.00000 -0.00067 -0.00067 -2.87125 D21 1.17100 0.00001 0.00000 -0.00007 -0.00007 1.17093 D22 -1.87403 0.00002 0.00000 0.00053 0.00053 -1.87350 D23 1.82516 0.00000 0.00000 0.00013 0.00013 1.82529 D24 0.07180 0.00000 0.00000 -0.00047 -0.00047 0.07133 D25 2.02863 0.00001 0.00000 0.00078 0.00078 2.02941 D26 -2.17669 0.00001 0.00000 0.00085 0.00085 -2.17584 D27 -0.16043 0.00001 0.00000 0.00104 0.00104 -0.15939 D28 -2.17658 0.00000 0.00000 0.00058 0.00058 -2.17599 D29 -0.16043 0.00001 0.00000 0.00104 0.00104 -0.15939 D30 2.02880 0.00000 0.00000 0.00035 0.00035 2.02914 D31 0.07179 0.00000 0.00000 -0.00046 -0.00046 0.07133 D32 1.82520 -0.00001 0.00000 -0.00030 -0.00030 1.82489 D33 -1.87384 -0.00001 0.00000 0.00012 0.00012 -1.87372 D34 1.17097 0.00001 0.00000 -0.00019 -0.00019 1.17078 D35 -1.61587 0.00000 0.00000 -0.00032 -0.00032 -1.61619 D36 -0.31555 0.00000 0.00000 -0.00009 -0.00009 -0.31564 D37 -3.10239 0.00000 0.00000 -0.00022 -0.00022 -3.10261 D38 -2.87072 0.00000 0.00000 -0.00058 -0.00058 -2.87130 D39 0.62563 -0.00001 0.00000 -0.00071 -0.00071 0.62492 D40 1.61619 -0.00001 0.00000 -0.00012 -0.00012 1.61607 D41 3.10266 0.00001 0.00000 0.00018 0.00018 3.10285 D42 -0.62469 -0.00001 0.00000 -0.00033 -0.00033 -0.62502 D43 -1.17066 -0.00001 0.00000 -0.00024 -0.00024 -1.17090 D44 0.31581 0.00001 0.00000 0.00006 0.00006 0.31588 D45 2.87165 -0.00001 0.00000 -0.00045 -0.00045 2.87120 D46 -0.07063 -0.00001 0.00000 -0.00072 -0.00072 -0.07135 D47 1.87350 0.00001 0.00000 0.00007 0.00007 1.87357 D48 -1.82500 -0.00001 0.00000 -0.00026 -0.00026 -1.82526 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001867 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-1.436992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244753 -1.958797 0.383800 2 1 0 1.148913 -1.430555 0.631237 3 1 0 0.212410 -2.964117 0.761266 4 6 0 -0.942346 -1.245936 0.270898 5 1 0 -0.884328 -0.179701 0.139636 6 6 0 -2.119180 -1.888740 -0.092374 7 1 0 -3.017088 -1.307192 -0.207807 8 1 0 -2.292780 -2.889806 0.256508 9 6 0 -1.745970 -2.380900 -2.016225 10 1 0 -2.650250 -2.908954 -2.263596 11 1 0 -1.713339 -1.375615 -2.393534 12 6 0 -0.558887 -3.093716 -1.903438 13 1 0 -0.616805 -4.159971 -1.772268 14 6 0 0.617830 -2.450760 -1.540232 15 1 0 1.515892 -3.032085 -1.424903 16 1 0 0.791149 -1.449739 -1.889140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074334 1.801599 0.000000 4 C 1.389288 2.130093 2.127455 0.000000 5 H 2.121232 2.437289 3.056506 1.075850 0.000000 6 C 2.412432 3.378458 2.705817 1.389281 2.121203 7 H 3.378491 4.251445 3.756882 2.130133 2.437338 8 H 2.705930 3.757005 2.556614 2.127484 3.056479 9 C 3.146628 4.036405 3.448166 2.676730 3.199287 10 H 4.036403 4.999936 4.165052 3.479400 4.042626 11 H 3.447870 4.164703 4.023010 2.776768 2.921373 12 C 2.676815 3.479550 2.777111 2.879074 3.573730 13 H 3.199388 4.042810 2.921723 3.573808 4.423743 14 C 2.020671 2.457264 2.392654 2.676927 3.199398 15 H 2.457468 2.631974 2.546178 3.479799 4.042887 16 H 2.392476 2.545715 3.106916 2.777103 2.921669 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074238 1.801355 0.000000 9 C 2.020571 2.457430 2.392342 0.000000 10 H 2.457046 2.631821 2.545403 1.075990 0.000000 11 H 2.392351 2.545947 3.106646 1.074255 1.801614 12 C 2.677020 3.479883 2.777289 1.389242 2.130176 13 H 3.199635 4.043173 2.922011 2.121231 2.437487 14 C 3.146964 4.036797 3.448577 2.412260 3.378393 15 H 4.036907 5.000449 4.165737 3.378379 4.251506 16 H 3.448348 4.165317 4.023458 2.705584 3.756694 11 12 13 14 15 11 H 0.000000 12 C 2.127163 0.000000 13 H 3.056304 1.075854 0.000000 14 C 2.705256 1.389234 2.121218 0.000000 15 H 3.756337 2.130141 2.437454 1.075990 0.000000 16 H 2.555850 2.127313 3.056362 1.074160 1.801274 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 0.974669 1.208100 -0.256854 2 1 0 1.296524 2.128282 0.198607 3 1 0 0.820451 1.279705 -1.317648 4 6 0 1.412469 0.002819 0.277703 5 1 0 1.803942 0.003682 1.279801 6 6 0 0.979621 -1.204327 -0.256659 7 1 0 1.305310 -2.123153 0.198804 8 1 0 0.825618 -1.276904 -1.317321 9 6 0 -0.974638 -1.208034 0.256729 10 1 0 -1.296326 -2.128325 -0.198612 11 1 0 -0.820347 -1.279324 1.317454 12 6 0 -1.412513 -0.002792 -0.277735 13 1 0 -1.804091 -0.003576 -1.279796 14 6 0 -0.979629 1.204221 0.256776 15 1 0 -1.305326 2.123171 -0.198425 16 1 0 -0.825625 1.276520 1.317377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906108 4.0333729 2.4715393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7553527974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322405 A.U. after 9 cycles Convg = 0.2802D-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 -0.000008247 -0.000017046 0.000010445 2 1 0.000004260 -0.000014133 0.000002440 3 1 -0.000001740 0.000065521 -0.000036654 4 6 0.000012473 -0.000049236 -0.000009994 5 1 -0.000001499 0.000002586 0.000014800 6 6 0.000006432 0.000007844 -0.000010389 7 1 0.000004236 0.000007627 -0.000023061 8 1 0.000034968 -0.000004119 0.000012027 9 6 -0.000022257 0.000028997 0.000004799 10 1 0.000003558 0.000009376 -0.000017226 11 1 -0.000027503 -0.000012467 -0.000001786 12 6 -0.000016984 -0.000018386 0.000027313 13 1 0.000005295 0.000000346 -0.000010362 14 6 0.000031983 -0.000057300 0.000030120 15 1 -0.000004701 -0.000014318 0.000022431 16 1 -0.000020275 0.000064708 -0.000014904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065521 RMS 0.000023446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054841 RMS 0.000013426 Search for a saddle point. Step number 29 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 13 14 15 16 18 19 20 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06216 0.00401 0.00854 0.01143 0.01564 Eigenvalues --- 0.01634 0.01857 0.02180 0.02511 0.02800 Eigenvalues --- 0.02991 0.03394 0.03795 0.04062 0.04174 Eigenvalues --- 0.05649 0.06228 0.06638 0.06839 0.07147 Eigenvalues --- 0.08446 0.08863 0.10034 0.10331 0.13993 Eigenvalues --- 0.14063 0.14335 0.18179 0.22876 0.25929 Eigenvalues --- 0.32492 0.36064 0.38831 0.38851 0.39056 Eigenvalues --- 0.40292 0.40387 0.40397 0.40491 0.46573 Eigenvalues --- 0.47566 0.54916 Eigenvectors required to have negative eigenvalues: R5 R4 R10 R11 A30 1 -0.24845 -0.21959 0.21527 0.18848 0.18733 A16 A17 A34 D22 D47 1 -0.18470 0.18183 -0.18030 0.17953 0.17404 RFO step: Lambda0=6.137227497D-10 Lambda=-1.61645431D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025076 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.03020 -0.00005 0.00000 -0.00025 -0.00025 2.02995 R3 2.62537 -0.00003 0.00000 -0.00007 -0.00007 2.62531 R4 4.52113 0.00000 0.00000 0.00006 0.00006 4.52119 R5 4.52146 -0.00004 0.00000 -0.00051 -0.00051 4.52095 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62536 -0.00001 0.00000 -0.00006 -0.00006 2.62530 R8 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03002 0.00000 0.00000 0.00005 0.00005 2.03007 R10 4.52089 -0.00001 0.00000 -0.00012 -0.00012 4.52076 R11 4.52087 -0.00001 0.00000 0.00011 0.00011 4.52098 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03005 -0.00001 0.00000 -0.00007 -0.00007 2.02998 R14 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R15 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R16 2.62527 0.00002 0.00000 0.00007 0.00007 2.62534 R17 2.03333 0.00001 0.00000 0.00001 0.00001 2.03333 R18 2.02987 0.00005 0.00000 0.00025 0.00025 2.03012 A1 1.98657 -0.00001 0.00000 -0.00010 -0.00010 1.98647 A2 2.07692 0.00002 0.00000 0.00012 0.00012 2.07704 A3 1.49282 0.00000 0.00000 0.00000 0.00000 1.49282 A4 2.07485 -0.00001 0.00000 0.00003 0.00003 2.07488 A5 2.14097 0.00002 0.00000 -0.00007 -0.00007 2.14089 A6 1.57956 -0.00001 0.00000 0.00001 0.00001 1.57957 A7 0.99579 0.00000 0.00000 0.00011 0.00011 0.99591 A8 2.06277 0.00000 0.00000 0.00005 0.00005 2.06281 A9 2.10324 0.00001 0.00000 -0.00010 -0.00010 2.10314 A10 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A11 2.07700 0.00000 0.00000 0.00011 0.00011 2.07711 A12 2.07503 -0.00002 0.00000 -0.00037 -0.00037 2.07467 A13 1.57937 0.00002 0.00000 0.00016 0.00016 1.57953 A14 1.98629 0.00002 0.00000 0.00033 0.00033 1.98663 A15 1.49317 -0.00002 0.00000 -0.00034 -0.00034 1.49283 A16 2.14086 0.00000 0.00000 0.00009 0.00009 2.14095 A17 0.99595 -0.00001 0.00000 -0.00007 -0.00007 0.99588 A18 1.49264 0.00002 0.00000 0.00044 0.00044 1.49308 A19 2.14085 0.00001 0.00000 -0.00001 -0.00001 2.14083 A20 1.57983 -0.00003 0.00000 -0.00052 -0.00052 1.57931 A21 1.98672 -0.00002 0.00000 -0.00027 -0.00027 1.98645 A22 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07708 A23 2.07455 0.00002 0.00000 0.00038 0.00038 2.07492 A24 0.99595 -0.00001 0.00000 0.00003 0.00003 0.99598 A25 2.06283 0.00000 0.00000 -0.00006 -0.00006 2.06277 A26 2.10311 0.00001 0.00000 0.00014 0.00014 2.10324 A27 2.06282 -0.00001 0.00000 -0.00004 -0.00004 2.06278 A28 1.57946 0.00001 0.00000 0.00024 0.00024 1.57970 A29 1.49312 -0.00001 0.00000 -0.00019 -0.00019 1.49294 A30 2.14091 -0.00001 0.00000 0.00005 0.00005 2.14097 A31 2.07709 0.00000 0.00000 -0.00005 -0.00005 2.07704 A32 2.07493 -0.00001 0.00000 -0.00019 -0.00019 2.07474 A33 1.98627 0.00002 0.00000 0.00016 0.00016 1.98643 A34 0.99592 -0.00001 0.00000 -0.00011 -0.00011 0.99581 D1 -1.82511 -0.00001 0.00000 0.00004 0.00004 -1.82507 D2 1.87369 0.00000 0.00000 -0.00009 -0.00009 1.87360 D3 -0.07134 0.00000 0.00000 -0.00007 -0.00007 -0.07141 D4 0.31571 0.00000 0.00000 -0.00021 -0.00021 0.31550 D5 3.10262 0.00000 0.00000 -0.00005 -0.00005 3.10256 D6 2.87122 -0.00001 0.00000 -0.00014 -0.00014 2.87107 D7 -0.62507 -0.00001 0.00000 0.00002 0.00002 -0.62505 D8 -1.17078 0.00000 0.00000 -0.00021 -0.00021 -1.17099 D9 1.61613 0.00000 0.00000 -0.00005 -0.00005 1.61607 D10 2.17602 -0.00001 0.00000 0.00001 0.00001 2.17602 D11 0.15944 -0.00001 0.00000 0.00014 0.00014 0.15958 D12 -2.02932 0.00001 0.00000 0.00013 0.00013 -2.02919 D13 -2.02932 0.00000 0.00000 0.00017 0.00017 -2.02915 D14 2.17585 0.00000 0.00000 0.00023 0.00023 2.17608 D15 0.15944 -0.00001 0.00000 0.00015 0.00015 0.15959 D16 -3.10276 0.00000 0.00000 0.00002 0.00002 -3.10274 D17 0.62502 0.00000 0.00000 -0.00021 -0.00021 0.62481 D18 -1.61599 -0.00001 0.00000 -0.00027 -0.00027 -1.61626 D19 -0.31585 0.00001 0.00000 0.00017 0.00017 -0.31568 D20 -2.87125 0.00000 0.00000 -0.00006 -0.00006 -2.87131 D21 1.17093 -0.00001 0.00000 -0.00012 -0.00012 1.17080 D22 -1.87350 -0.00002 0.00000 -0.00012 -0.00012 -1.87362 D23 1.82529 -0.00001 0.00000 -0.00028 -0.00028 1.82500 D24 0.07133 0.00000 0.00000 -0.00014 -0.00014 0.07120 D25 2.02941 -0.00001 0.00000 0.00001 0.00001 2.02942 D26 -2.17584 0.00000 0.00000 0.00011 0.00011 -2.17573 D27 -0.15939 0.00000 0.00000 0.00031 0.00031 -0.15909 D28 -2.17599 0.00001 0.00000 0.00035 0.00035 -2.17565 D29 -0.15939 0.00000 0.00000 0.00032 0.00032 -0.15908 D30 2.02914 0.00001 0.00000 0.00038 0.00038 2.02952 D31 0.07133 0.00000 0.00000 -0.00014 -0.00014 0.07119 D32 1.82489 0.00002 0.00000 0.00024 0.00024 1.82513 D33 -1.87372 0.00002 0.00000 0.00028 0.00028 -1.87344 D34 1.17078 0.00000 0.00000 0.00026 0.00026 1.17104 D35 -1.61619 0.00000 0.00000 0.00014 0.00014 -1.61604 D36 -0.31564 0.00000 0.00000 0.00003 0.00003 -0.31561 D37 -3.10261 0.00000 0.00000 -0.00008 -0.00008 -3.10268 D38 -2.87130 0.00000 0.00000 0.00004 0.00004 -2.87126 D39 0.62492 0.00000 0.00000 -0.00007 -0.00007 0.62485 D40 1.61607 0.00000 0.00000 -0.00002 -0.00002 1.61606 D41 3.10285 -0.00001 0.00000 -0.00009 -0.00009 3.10275 D42 -0.62502 0.00001 0.00000 -0.00017 -0.00017 -0.62519 D43 -1.17090 -0.00001 0.00000 -0.00012 -0.00012 -1.17102 D44 0.31588 -0.00001 0.00000 -0.00020 -0.00020 0.31568 D45 2.87120 0.00001 0.00000 -0.00028 -0.00028 2.87092 D46 -0.07135 0.00001 0.00000 -0.00007 -0.00007 -0.07141 D47 1.87357 0.00000 0.00000 0.00016 0.00016 1.87373 D48 -1.82526 0.00001 0.00000 0.00003 0.00003 -1.82524 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001361 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-8.051591D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R5 R(3,14) 2.3927 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,11) 2.3924 -DE/DX = 0.0 ! ! R11 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.822 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9988 -DE/DX = 0.0 ! ! A3 A(2,1,16) 85.5324 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8801 -DE/DX = 0.0 ! ! A5 A(3,1,16) 122.6684 -DE/DX = 0.0 ! ! A6 A(4,1,16) 90.5019 -DE/DX = 0.0 ! ! A7 A(1,3,14) 57.0548 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1878 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.5068 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1858 -DE/DX = 0.0 ! ! A11 A(4,6,7) 119.0035 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.8907 -DE/DX = 0.0 ! ! A13 A(4,6,11) 90.4913 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8063 -DE/DX = 0.0 ! ! A15 A(7,6,11) 85.5522 -DE/DX = 0.0 ! ! A16 A(8,6,11) 122.662 -DE/DX = 0.0 ! ! A17 A(6,8,9) 57.0638 -DE/DX = 0.0 ! ! A18 A(8,9,10) 85.5218 -DE/DX = 0.0 ! ! A19 A(8,9,11) 122.6616 -DE/DX = 0.0 ! ! A20 A(8,9,12) 90.5175 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8306 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.011 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.8628 -DE/DX = 0.0 ! ! A24 A(6,11,9) 57.0635 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.1913 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.4992 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.1907 -DE/DX = 0.0 ! ! A28 A(3,14,12) 90.4963 -DE/DX = 0.0 ! ! A29 A(3,14,15) 85.5497 -DE/DX = 0.0 ! ! A30 A(3,14,16) 122.6653 -DE/DX = 0.0 ! ! A31 A(12,14,15) 119.0084 -DE/DX = 0.0 ! ! A32 A(12,14,16) 118.8847 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8051 -DE/DX = 0.0 ! ! A34 A(1,16,14) 57.0623 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -104.5711 -DE/DX = 0.0 ! ! D2 D(4,1,3,14) 107.3544 -DE/DX = 0.0 ! ! D3 D(16,1,3,14) -4.0877 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 18.089 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 177.7668 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 164.5086 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -35.8136 -DE/DX = 0.0 ! ! D8 D(16,1,4,5) -67.0805 -DE/DX = 0.0 ! ! D9 D(16,1,4,6) 92.5973 -DE/DX = 0.0 ! ! D10 D(2,1,16,14) 124.6765 -DE/DX = 0.0 ! ! D11 D(3,1,16,14) 9.1354 -DE/DX = 0.0 ! ! D12 D(4,1,16,14) -116.2715 -DE/DX = 0.0 ! ! D13 D(1,3,14,12) -116.2716 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 124.6669 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 9.1352 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7751 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8112 -DE/DX = 0.0 ! ! D18 D(1,4,6,11) -92.5891 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0969 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.5106 -DE/DX = 0.0 ! ! D21 D(5,4,6,11) 67.0891 -DE/DX = 0.0 ! ! D22 D(4,6,8,9) -107.3439 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 104.5812 -DE/DX = 0.0 ! ! D24 D(11,6,8,9) 4.087 -DE/DX = 0.0 ! ! D25 D(4,6,11,9) 116.2765 -DE/DX = 0.0 ! ! D26 D(7,6,11,9) -124.6666 -DE/DX = 0.0 ! ! D27 D(8,6,11,9) -9.1325 -DE/DX = 0.0 ! ! D28 D(6,8,9,10) -124.6753 -DE/DX = 0.0 ! ! D29 D(6,8,9,11) -9.1325 -DE/DX = 0.0 ! ! D30 D(6,8,9,12) 116.2614 -DE/DX = 0.0 ! ! D31 D(8,9,11,6) 4.0869 -DE/DX = 0.0 ! ! D32 D(10,9,11,6) 104.5587 -DE/DX = 0.0 ! ! D33 D(12,9,11,6) -107.3565 -DE/DX = 0.0 ! ! D34 D(8,9,12,13) 67.0807 -DE/DX = 0.0 ! ! D35 D(8,9,12,14) -92.6007 -DE/DX = 0.0 ! ! D36 D(10,9,12,13) -18.0848 -DE/DX = 0.0 ! ! D37 D(10,9,12,14) -177.7662 -DE/DX = 0.0 ! ! D38 D(11,9,12,13) -164.5133 -DE/DX = 0.0 ! ! D39 D(11,9,12,14) 35.8052 -DE/DX = 0.0 ! ! D40 D(9,12,14,3) 92.5942 -DE/DX = 0.0 ! ! D41 D(9,12,14,15) 177.78 -DE/DX = 0.0 ! ! D42 D(9,12,14,16) -35.811 -DE/DX = 0.0 ! ! D43 D(13,12,14,3) -67.0874 -DE/DX = 0.0 ! ! D44 D(13,12,14,15) 18.0984 -DE/DX = 0.0 ! ! D45 D(13,12,14,16) 164.5074 -DE/DX = 0.0 ! ! D46 D(3,14,16,1) -4.0879 -DE/DX = 0.0 ! ! D47 D(12,14,16,1) 107.3475 -DE/DX = 0.0 ! ! D48 D(15,14,16,1) -104.58 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244753 -1.958797 0.383800 2 1 0 1.148913 -1.430555 0.631237 3 1 0 0.212410 -2.964117 0.761266 4 6 0 -0.942346 -1.245936 0.270898 5 1 0 -0.884328 -0.179701 0.139636 6 6 0 -2.119180 -1.888740 -0.092374 7 1 0 -3.017088 -1.307192 -0.207807 8 1 0 -2.292780 -2.889806 0.256508 9 6 0 -1.745970 -2.380900 -2.016225 10 1 0 -2.650250 -2.908954 -2.263596 11 1 0 -1.713339 -1.375615 -2.393534 12 6 0 -0.558887 -3.093716 -1.903438 13 1 0 -0.616805 -4.159971 -1.772268 14 6 0 0.617830 -2.450760 -1.540232 15 1 0 1.515892 -3.032085 -1.424903 16 1 0 0.791149 -1.449739 -1.889140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074334 1.801599 0.000000 4 C 1.389288 2.130093 2.127455 0.000000 5 H 2.121232 2.437289 3.056506 1.075850 0.000000 6 C 2.412432 3.378458 2.705817 1.389281 2.121203 7 H 3.378491 4.251445 3.756882 2.130133 2.437338 8 H 2.705930 3.757005 2.556614 2.127484 3.056479 9 C 3.146628 4.036405 3.448166 2.676730 3.199287 10 H 4.036403 4.999936 4.165052 3.479400 4.042626 11 H 3.447870 4.164703 4.023010 2.776768 2.921373 12 C 2.676815 3.479550 2.777111 2.879074 3.573730 13 H 3.199388 4.042810 2.921723 3.573808 4.423743 14 C 2.020671 2.457264 2.392654 2.676927 3.199398 15 H 2.457468 2.631974 2.546178 3.479799 4.042887 16 H 2.392476 2.545715 3.106916 2.777103 2.921669 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074238 1.801355 0.000000 9 C 2.020571 2.457430 2.392342 0.000000 10 H 2.457046 2.631821 2.545403 1.075990 0.000000 11 H 2.392351 2.545947 3.106646 1.074255 1.801614 12 C 2.677020 3.479883 2.777289 1.389242 2.130176 13 H 3.199635 4.043173 2.922011 2.121231 2.437487 14 C 3.146964 4.036797 3.448577 2.412260 3.378393 15 H 4.036907 5.000449 4.165737 3.378379 4.251506 16 H 3.448348 4.165317 4.023458 2.705584 3.756694 11 12 13 14 15 11 H 0.000000 12 C 2.127163 0.000000 13 H 3.056304 1.075854 0.000000 14 C 2.705256 1.389234 2.121218 0.000000 15 H 3.756337 2.130141 2.437454 1.075990 0.000000 16 H 2.555850 2.127313 3.056362 1.074160 1.801274 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 0.974669 1.208100 -0.256854 2 1 0 1.296524 2.128282 0.198607 3 1 0 0.820451 1.279705 -1.317648 4 6 0 1.412469 0.002819 0.277703 5 1 0 1.803942 0.003682 1.279801 6 6 0 0.979621 -1.204327 -0.256659 7 1 0 1.305310 -2.123153 0.198804 8 1 0 0.825618 -1.276904 -1.317321 9 6 0 -0.974638 -1.208034 0.256729 10 1 0 -1.296326 -2.128325 -0.198612 11 1 0 -0.820347 -1.279324 1.317454 12 6 0 -1.412513 -0.002792 -0.277735 13 1 0 -1.804091 -0.003576 -1.279796 14 6 0 -0.979629 1.204221 0.256776 15 1 0 -1.305326 2.123171 -0.198425 16 1 0 -0.825625 1.276520 1.317377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906108 4.0333729 2.4715393 ********************************************************************** 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 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65469 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50791 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33708 -0.28108 Alpha virt. eigenvalues -- 0.14416 0.20672 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34106 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38821 0.41869 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57357 0.87998 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97943 0.98264 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09166 1.12128 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29574 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40631 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48849 1.61262 1.62740 1.67682 Alpha virt. eigenvalues -- 1.77711 1.95830 2.00063 2.28239 2.30795 Alpha virt. eigenvalues -- 2.75398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373046 0.387637 0.397072 0.438464 -0.042384 -0.112822 2 H 0.387637 0.471781 -0.024073 -0.044500 -0.002379 0.003386 3 H 0.397072 -0.024073 0.474392 -0.049714 0.002274 0.000553 4 C 0.438464 -0.044500 -0.049714 5.303663 0.407694 0.438453 5 H -0.042384 -0.002379 0.002274 0.407694 0.468744 -0.042389 6 C -0.112822 0.003386 0.000553 0.438453 -0.042389 5.373047 7 H 0.003385 -0.000062 -0.000042 -0.044489 -0.002379 0.387638 8 H 0.000553 -0.000042 0.001853 -0.049693 0.002274 0.397065 9 C -0.018458 0.000187 0.000460 -0.055816 0.000217 0.093336 10 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010558 11 H 0.000461 -0.000011 -0.000005 -0.006386 0.000398 -0.020995 12 C -0.055803 0.001083 -0.006380 -0.052658 0.000011 -0.055764 13 H 0.000216 -0.000016 0.000398 0.000010 0.000004 0.000217 14 C 0.093337 -0.010546 -0.020977 -0.055770 0.000217 -0.018440 15 H -0.010536 -0.000291 -0.000562 0.001082 -0.000016 0.000187 16 H -0.020984 -0.000562 0.000957 -0.006380 0.000398 0.000460 7 8 9 10 11 12 1 C 0.003385 0.000553 -0.018458 0.000187 0.000461 -0.055803 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001853 0.000460 -0.000011 -0.000005 -0.006380 4 C -0.044489 -0.049693 -0.055816 0.001083 -0.006386 -0.052658 5 H -0.002379 0.002274 0.000217 -0.000016 0.000398 0.000011 6 C 0.387638 0.397065 0.093336 -0.010558 -0.020995 -0.055764 7 H 0.471796 -0.024095 -0.010538 -0.000292 -0.000563 0.001082 8 H -0.024095 0.474387 -0.020993 -0.000563 0.000959 -0.006377 9 C -0.010538 -0.020993 5.373136 0.387650 0.397089 0.438431 10 H -0.000292 -0.000563 0.387650 0.471732 -0.024060 -0.044479 11 H -0.000563 0.000959 0.397089 -0.024060 0.474401 -0.049758 12 C 0.001082 -0.006377 0.438431 -0.044479 -0.049758 5.303705 13 H -0.000016 0.000398 -0.042379 -0.002377 0.002275 0.407689 14 C 0.000187 0.000460 -0.112871 0.003386 0.000554 0.438487 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044482 16 H -0.000011 -0.000005 0.000552 -0.000042 0.001856 -0.049718 13 14 15 16 1 C 0.000216 0.093337 -0.010536 -0.020984 2 H -0.000016 -0.010546 -0.000291 -0.000562 3 H 0.000398 -0.020977 -0.000562 0.000957 4 C 0.000010 -0.055770 0.001082 -0.006380 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 -0.018440 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000460 -0.000011 -0.000005 9 C -0.042379 -0.112871 0.003387 0.000552 10 H -0.002377 0.003386 -0.000062 -0.000042 11 H 0.002275 0.000554 -0.000042 0.001856 12 C 0.407689 0.438487 -0.044482 -0.049718 13 H 0.468739 -0.042378 -0.002380 0.002274 14 C -0.042378 5.372972 0.387644 0.397078 15 H -0.002380 0.387644 0.471780 -0.024097 16 H 0.002274 0.397078 -0.024097 0.474391 Mulliken atomic charges: 1 1 C -0.433371 2 H 0.218409 3 H 0.223805 4 C -0.225042 5 H 0.207334 6 C -0.433374 7 H 0.218397 8 H 0.223831 9 C -0.433388 10 H 0.218423 11 H 0.223827 12 C -0.225069 13 H 0.207326 14 C -0.433340 15 H 0.218400 16 H 0.223832 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008842 4 C -0.017708 6 C 0.008855 9 C 0.008862 12 C -0.017744 14 C 0.008892 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3756 YY= -35.6420 ZZ= -36.8756 XY= -0.0190 XZ= 2.0242 YZ= 0.0059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3224 ZZ= 2.0888 XY= -0.0190 XZ= 2.0242 YZ= 0.0059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0013 XXZ= 0.0003 XZZ= 0.0002 YZZ= 0.0004 YYZ= -0.0011 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6830 YYYY= -308.2259 ZZZZ= -86.4993 XXXY= -0.1313 XXXZ= 13.2292 YYYX= -0.0441 YYYZ= 0.0348 ZZZX= 2.6530 ZZZY= 0.0082 XXYY= -111.4838 XXZZ= -73.4677 YYZZ= -68.8240 XXYZ= 0.0123 YYXZ= 4.0235 ZZXY= -0.0049 N-N= 2.317553527974D+02 E-N=-1.001851352447D+03 KE= 2.312265233287D+02 1|1|UNPC-CHWS-105|FTS|RHF|3-21G|C6H10|SL2810|27-Nov-2012|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,0.2447533461,-1.9587969362,0.3838001123|H,1.1489134576,-1.430555 0016,0.631237359|H,0.2124098544,-2.9641165746,0.7612663035|C,-0.942345 8029,-1.2459360846,0.2708975217|H,-0.8843281863,-0.1797007628,0.139635 9434|C,-2.1191797608,-1.8887404751,-0.0923738905|H,-3.0170881978,-1.30 7191821,-0.2078072113|H,-2.2927797467,-2.8898059229,0.2565082785|C,-1. 7459702455,-2.3809000079,-2.0162246905|H,-2.6502499253,-2.9089541172,- 2.2635957243|H,-1.7133388896,-1.3756153718,-2.3935339088|C,-0.55888664 43,-3.0937155474,-1.9034384148|H,-0.6168049329,-4.1599710593,-1.772268 3372|C,0.6178297509,-2.4507604158,-1.5402317534|H,1.5158916354,-3.0320 85299,-1.424903333|H,0.7911490479,-1.4497391527,-1.8891396348||Version =EM64W-G09RevC.01|State=1-A|HF=-231.6193224|RMSD=2.802e-009|RMSF=2.345 e-005|Dipole=0.0000217,0.0000557,-0.0000025|Quadrupole=2.2351713,1.529 0663,-3.7642376,0.2798227,1.2091934,-1.5238755|PG=C01 [X(C6H10)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 13:17:48 2012. 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; Structure from the checkpoint file: \\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\CH2CHCH2\Optimisation HF 3-21G\ChairArrangement_Opt+Freq.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2447533461,-1.9587969362,0.3838001123 H,0,1.1489134576,-1.4305550016,0.631237359 H,0,0.2124098544,-2.9641165746,0.7612663035 C,0,-0.9423458029,-1.2459360846,0.2708975217 H,0,-0.8843281863,-0.1797007628,0.1396359434 C,0,-2.1191797608,-1.8887404751,-0.0923738905 H,0,-3.0170881978,-1.307191821,-0.2078072113 H,0,-2.2927797467,-2.8898059229,0.2565082785 C,0,-1.7459702455,-2.3809000079,-2.0162246905 H,0,-2.6502499253,-2.9089541172,-2.2635957243 H,0,-1.7133388896,-1.3756153718,-2.3935339088 C,0,-0.5588866443,-3.0937155474,-1.9034384148 H,0,-0.6168049329,-4.1599710593,-1.7722683372 C,0,0.6178297509,-2.4507604158,-1.5402317534 H,0,1.5158916354,-3.032085299,-1.424903333 H,0,0.7911490479,-1.4497391527,-1.8891396348 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.3925 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.3927 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.3924 calculate D2E/DX2 analytically ! ! R11 R(8,9) 2.3923 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.822 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.9988 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 85.5324 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8801 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 122.6684 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 90.5019 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 57.0548 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.1878 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.5068 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.1858 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 119.0035 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 118.8907 calculate D2E/DX2 analytically ! ! A13 A(4,6,11) 90.4913 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8063 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 85.5522 calculate D2E/DX2 analytically ! ! A16 A(8,6,11) 122.662 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 57.0638 calculate D2E/DX2 analytically ! ! A18 A(8,9,10) 85.5218 calculate D2E/DX2 analytically ! ! A19 A(8,9,11) 122.6616 calculate D2E/DX2 analytically ! ! A20 A(8,9,12) 90.5175 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 113.8306 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 119.011 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 118.8628 calculate D2E/DX2 analytically ! ! A24 A(6,11,9) 57.0635 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 118.1913 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 120.4992 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.1907 calculate D2E/DX2 analytically ! ! A28 A(3,14,12) 90.4963 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 85.5497 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 122.6653 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 119.0084 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 118.8847 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.8051 calculate D2E/DX2 analytically ! ! A34 A(1,16,14) 57.0623 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) -104.5711 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,14) 107.3544 calculate D2E/DX2 analytically ! ! D3 D(16,1,3,14) -4.0877 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 18.089 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 177.7668 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 164.5086 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -35.8136 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,5) -67.0805 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,6) 92.5973 calculate D2E/DX2 analytically ! ! D10 D(2,1,16,14) 124.6765 calculate D2E/DX2 analytically ! ! D11 D(3,1,16,14) 9.1354 calculate D2E/DX2 analytically ! ! D12 D(4,1,16,14) -116.2715 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,12) -116.2716 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 124.6669 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 9.1352 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7751 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.8112 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,11) -92.5891 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0969 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.5106 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,11) 67.0891 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,9) -107.3439 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 104.5812 calculate D2E/DX2 analytically ! ! D24 D(11,6,8,9) 4.087 calculate D2E/DX2 analytically ! ! D25 D(4,6,11,9) 116.2765 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,9) -124.6666 calculate D2E/DX2 analytically ! ! D27 D(8,6,11,9) -9.1325 calculate D2E/DX2 analytically ! ! D28 D(6,8,9,10) -124.6753 calculate D2E/DX2 analytically ! ! D29 D(6,8,9,11) -9.1325 calculate D2E/DX2 analytically ! ! D30 D(6,8,9,12) 116.2614 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,6) 4.0869 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,6) 104.5587 calculate D2E/DX2 analytically ! ! D33 D(12,9,11,6) -107.3565 calculate D2E/DX2 analytically ! ! D34 D(8,9,12,13) 67.0807 calculate D2E/DX2 analytically ! ! D35 D(8,9,12,14) -92.6007 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,13) -18.0848 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,14) -177.7662 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,13) -164.5133 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,14) 35.8052 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,3) 92.5942 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,15) 177.78 calculate D2E/DX2 analytically ! ! D42 D(9,12,14,16) -35.811 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,3) -67.0874 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,15) 18.0984 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,16) 164.5074 calculate D2E/DX2 analytically ! ! D46 D(3,14,16,1) -4.0879 calculate D2E/DX2 analytically ! ! D47 D(12,14,16,1) 107.3475 calculate D2E/DX2 analytically ! ! D48 D(15,14,16,1) -104.58 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 0.244753 -1.958797 0.383800 2 1 0 1.148913 -1.430555 0.631237 3 1 0 0.212410 -2.964117 0.761266 4 6 0 -0.942346 -1.245936 0.270898 5 1 0 -0.884328 -0.179701 0.139636 6 6 0 -2.119180 -1.888740 -0.092374 7 1 0 -3.017088 -1.307192 -0.207807 8 1 0 -2.292780 -2.889806 0.256508 9 6 0 -1.745970 -2.380900 -2.016225 10 1 0 -2.650250 -2.908954 -2.263596 11 1 0 -1.713339 -1.375615 -2.393534 12 6 0 -0.558887 -3.093716 -1.903438 13 1 0 -0.616805 -4.159971 -1.772268 14 6 0 0.617830 -2.450760 -1.540232 15 1 0 1.515892 -3.032085 -1.424903 16 1 0 0.791149 -1.449739 -1.889140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074334 1.801599 0.000000 4 C 1.389288 2.130093 2.127455 0.000000 5 H 2.121232 2.437289 3.056506 1.075850 0.000000 6 C 2.412432 3.378458 2.705817 1.389281 2.121203 7 H 3.378491 4.251445 3.756882 2.130133 2.437338 8 H 2.705930 3.757005 2.556614 2.127484 3.056479 9 C 3.146628 4.036405 3.448166 2.676730 3.199287 10 H 4.036403 4.999936 4.165052 3.479400 4.042626 11 H 3.447870 4.164703 4.023010 2.776768 2.921373 12 C 2.676815 3.479550 2.777111 2.879074 3.573730 13 H 3.199388 4.042810 2.921723 3.573808 4.423743 14 C 2.020671 2.457264 2.392654 2.676927 3.199398 15 H 2.457468 2.631974 2.546178 3.479799 4.042887 16 H 2.392476 2.545715 3.106916 2.777103 2.921669 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074238 1.801355 0.000000 9 C 2.020571 2.457430 2.392342 0.000000 10 H 2.457046 2.631821 2.545403 1.075990 0.000000 11 H 2.392351 2.545947 3.106646 1.074255 1.801614 12 C 2.677020 3.479883 2.777289 1.389242 2.130176 13 H 3.199635 4.043173 2.922011 2.121231 2.437487 14 C 3.146964 4.036797 3.448577 2.412260 3.378393 15 H 4.036907 5.000449 4.165737 3.378379 4.251506 16 H 3.448348 4.165317 4.023458 2.705584 3.756694 11 12 13 14 15 11 H 0.000000 12 C 2.127163 0.000000 13 H 3.056304 1.075854 0.000000 14 C 2.705256 1.389234 2.121218 0.000000 15 H 3.756337 2.130141 2.437454 1.075990 0.000000 16 H 2.555850 2.127313 3.056362 1.074160 1.801274 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 0.974669 1.208100 -0.256854 2 1 0 1.296524 2.128282 0.198607 3 1 0 0.820451 1.279705 -1.317648 4 6 0 1.412469 0.002819 0.277703 5 1 0 1.803942 0.003682 1.279801 6 6 0 0.979621 -1.204327 -0.256659 7 1 0 1.305310 -2.123153 0.198804 8 1 0 0.825618 -1.276904 -1.317321 9 6 0 -0.974638 -1.208034 0.256729 10 1 0 -1.296326 -2.128325 -0.198612 11 1 0 -0.820347 -1.279324 1.317454 12 6 0 -1.412513 -0.002792 -0.277735 13 1 0 -1.804091 -0.003576 -1.279796 14 6 0 -0.979629 1.204221 0.256776 15 1 0 -1.305326 2.123171 -0.198425 16 1 0 -0.825625 1.276520 1.317377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906108 4.0333729 2.4715393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7553527974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\CH2CHCH2\Optimisation HF 3-21G\ChairArrangement_Opt+Freq.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=4687320. SCF Done: E(RHF) = -231.619322405 A.U. after 1 cycles Convg = 0.1015D-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=4652463. 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= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.14D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.20D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.30D-11 1.01D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.32D-12 3.23D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-14 7.33D-08. Inverted reduced A of dimension 31 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=4652799. 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= 6.98D-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= 2.36D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. Inverted reduced A of dimension 301 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 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65469 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50791 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33708 -0.28108 Alpha virt. eigenvalues -- 0.14416 0.20672 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34106 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38821 0.41869 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57357 0.87998 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97943 0.98264 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09166 1.12128 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29574 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40631 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48849 1.61262 1.62740 1.67682 Alpha virt. eigenvalues -- 1.77711 1.95830 2.00063 2.28239 2.30795 Alpha virt. eigenvalues -- 2.75398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373046 0.387637 0.397072 0.438464 -0.042384 -0.112822 2 H 0.387637 0.471781 -0.024073 -0.044500 -0.002379 0.003386 3 H 0.397072 -0.024073 0.474392 -0.049714 0.002274 0.000553 4 C 0.438464 -0.044500 -0.049714 5.303663 0.407694 0.438453 5 H -0.042384 -0.002379 0.002274 0.407694 0.468744 -0.042389 6 C -0.112822 0.003386 0.000553 0.438453 -0.042389 5.373047 7 H 0.003385 -0.000062 -0.000042 -0.044489 -0.002379 0.387638 8 H 0.000553 -0.000042 0.001853 -0.049693 0.002274 0.397065 9 C -0.018458 0.000187 0.000460 -0.055816 0.000217 0.093336 10 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010558 11 H 0.000461 -0.000011 -0.000005 -0.006386 0.000398 -0.020995 12 C -0.055803 0.001083 -0.006380 -0.052658 0.000011 -0.055764 13 H 0.000216 -0.000016 0.000398 0.000010 0.000004 0.000217 14 C 0.093337 -0.010546 -0.020977 -0.055770 0.000217 -0.018440 15 H -0.010536 -0.000291 -0.000562 0.001082 -0.000016 0.000187 16 H -0.020984 -0.000562 0.000957 -0.006380 0.000398 0.000460 7 8 9 10 11 12 1 C 0.003385 0.000553 -0.018458 0.000187 0.000461 -0.055803 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001853 0.000460 -0.000011 -0.000005 -0.006380 4 C -0.044489 -0.049693 -0.055816 0.001083 -0.006386 -0.052658 5 H -0.002379 0.002274 0.000217 -0.000016 0.000398 0.000011 6 C 0.387638 0.397065 0.093336 -0.010558 -0.020995 -0.055764 7 H 0.471796 -0.024095 -0.010538 -0.000292 -0.000563 0.001082 8 H -0.024095 0.474387 -0.020993 -0.000563 0.000959 -0.006377 9 C -0.010538 -0.020993 5.373136 0.387650 0.397089 0.438431 10 H -0.000292 -0.000563 0.387650 0.471732 -0.024060 -0.044479 11 H -0.000563 0.000959 0.397089 -0.024060 0.474401 -0.049758 12 C 0.001082 -0.006377 0.438431 -0.044479 -0.049758 5.303705 13 H -0.000016 0.000398 -0.042379 -0.002377 0.002275 0.407689 14 C 0.000187 0.000460 -0.112871 0.003386 0.000554 0.438487 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044482 16 H -0.000011 -0.000005 0.000552 -0.000042 0.001856 -0.049718 13 14 15 16 1 C 0.000216 0.093337 -0.010536 -0.020984 2 H -0.000016 -0.010546 -0.000291 -0.000562 3 H 0.000398 -0.020977 -0.000562 0.000957 4 C 0.000010 -0.055770 0.001082 -0.006380 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 -0.018440 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000460 -0.000011 -0.000005 9 C -0.042379 -0.112871 0.003387 0.000552 10 H -0.002377 0.003386 -0.000062 -0.000042 11 H 0.002275 0.000554 -0.000042 0.001856 12 C 0.407689 0.438487 -0.044482 -0.049718 13 H 0.468739 -0.042378 -0.002380 0.002274 14 C -0.042378 5.372972 0.387644 0.397078 15 H -0.002380 0.387644 0.471780 -0.024097 16 H 0.002274 0.397078 -0.024097 0.474391 Mulliken atomic charges: 1 1 C -0.433371 2 H 0.218409 3 H 0.223805 4 C -0.225042 5 H 0.207334 6 C -0.433374 7 H 0.218397 8 H 0.223831 9 C -0.433388 10 H 0.218423 11 H 0.223827 12 C -0.225069 13 H 0.207326 14 C -0.433340 15 H 0.218400 16 H 0.223832 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008842 4 C -0.017708 6 C 0.008855 9 C 0.008862 12 C -0.017744 14 C 0.008892 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084145 2 H 0.018011 3 H -0.009718 4 C -0.212434 5 H 0.027446 6 C 0.084264 7 H 0.017977 8 H -0.009717 9 C 0.084145 10 H 0.018039 11 H -0.009719 12 C -0.212472 13 H 0.027453 14 C 0.084315 15 H 0.017992 16 H -0.009729 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092438 2 H 0.000000 3 H 0.000000 4 C -0.184988 5 H 0.000000 6 C 0.092524 7 H 0.000000 8 H 0.000000 9 C 0.092466 10 H 0.000000 11 H 0.000000 12 C -0.185019 13 H 0.000000 14 C 0.092579 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3756 YY= -35.6420 ZZ= -36.8756 XY= -0.0190 XZ= 2.0242 YZ= 0.0059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3224 ZZ= 2.0888 XY= -0.0190 XZ= 2.0242 YZ= 0.0059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0013 XXZ= 0.0003 XZZ= 0.0002 YZZ= 0.0004 YYZ= -0.0011 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6830 YYYY= -308.2259 ZZZZ= -86.4993 XXXY= -0.1313 XXXZ= 13.2292 YYYX= -0.0441 YYYZ= 0.0348 ZZZX= 2.6530 ZZZY= 0.0082 XXYY= -111.4838 XXZZ= -73.4677 YYZZ= -68.8240 XXYZ= 0.0123 YYXZ= 4.0235 ZZXY= -0.0049 N-N= 2.317553527974D+02 E-N=-1.001851352456D+03 KE= 2.312265233284D+02 Exact polarizability: 64.160 -0.019 70.943 5.799 0.014 49.768 Approx polarizability: 63.865 -0.015 69.195 7.396 0.017 45.881 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 --- -817.8849 -2.4395 -0.0007 -0.0007 -0.0003 2.8347 Low frequencies --- 4.8020 209.5700 395.8888 ****** 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 -- -817.8849 209.5699 395.8888 Red. masses -- 9.8877 2.2190 6.7643 Frc consts -- 3.8970 0.0574 0.6246 IR Inten -- 5.8546 1.5759 0.0000 Raman Activ -- 0.0000 0.0000 16.9357 Depolar (P) -- 0.4120 0.6683 0.3835 Depolar (U) -- 0.5836 0.8012 0.5544 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 0.00 0.02 0.04 0.02 -0.05 0.33 0.24 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 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 -0.03 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.04 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.24 -0.01 0.02 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 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 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.04 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1633 422.0292 497.0773 Red. masses -- 4.3764 1.9980 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0000 6.3597 0.0000 Raman Activ -- 17.2241 0.0001 3.8795 Depolar (P) -- 0.7500 0.6980 0.5427 Depolar (U) -- 0.8571 0.8222 0.7035 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 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.03 -0.28 3 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 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 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 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 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.03 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0467 574.7509 876.1254 Red. masses -- 1.5775 2.6369 1.6028 Frc consts -- 0.2592 0.5132 0.7249 IR Inten -- 1.2911 0.0000 171.6554 Raman Activ -- 0.0000 36.1961 0.0030 Depolar (P) -- 0.7349 0.7495 0.7217 Depolar (U) -- 0.8472 0.8568 0.8383 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 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.37 -0.03 -0.12 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 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 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.37 0.03 -0.12 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 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 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6180 905.1789 909.6056 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5580 IR Inten -- 0.0512 30.2191 0.0005 Raman Activ -- 9.7504 0.0000 0.7407 Depolar (P) -- 0.7222 0.7388 0.7500 Depolar (U) -- 0.8387 0.8498 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 -0.30 -0.02 0.15 -0.42 0.02 0.17 0.21 0.11 -0.25 3 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 4 6 0.11 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 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.30 0.02 0.16 0.42 0.02 -0.17 -0.20 0.11 0.25 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.19 -0.07 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 11 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 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 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 16 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.19 0.07 13 14 15 A A A Frequencies -- 1019.1196 1087.1736 1097.1340 Red. masses -- 1.2973 1.9467 1.2732 Frc consts -- 0.7938 1.3556 0.9030 IR Inten -- 3.4848 0.0000 38.4490 Raman Activ -- 0.0000 36.3888 0.0000 Depolar (P) -- 0.7332 0.1282 0.1781 Depolar (U) -- 0.8460 0.2272 0.3023 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 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 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 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 11 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 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 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 1 -0.24 0.29 0.10 0.03 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.3909 1135.3677 1137.2326 Red. masses -- 1.0525 1.7023 1.0262 Frc consts -- 0.7604 1.2929 0.7820 IR Inten -- 0.0000 4.2991 2.7732 Raman Activ -- 3.5563 0.0000 0.0000 Depolar (P) -- 0.7500 0.7431 0.4967 Depolar (U) -- 0.8571 0.8526 0.6637 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 0.02 0.01 -0.01 2 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 3 1 0.23 -0.25 -0.02 0.03 -0.02 -0.04 0.35 -0.18 -0.08 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 0.01 -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 0.26 0.16 0.10 -0.32 -0.27 -0.10 0.23 0.12 0.05 8 1 -0.23 -0.25 0.02 0.05 0.02 -0.04 -0.35 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.02 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 11 1 -0.23 0.25 0.02 0.03 -0.02 -0.04 0.35 -0.18 -0.08 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 0.01 -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 -0.26 -0.16 -0.10 -0.32 -0.27 -0.10 0.23 0.12 0.05 16 1 0.23 0.25 -0.02 0.05 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9202 1221.9428 1247.3030 Red. masses -- 1.2574 1.1709 1.2331 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9796 12.5779 7.7191 Depolar (P) -- 0.6644 0.0862 0.7500 Depolar (U) -- 0.7984 0.1587 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 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 3 1 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.19 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 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.34 -0.07 0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 11 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 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 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.07 -0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.0822 1367.8640 1391.5170 Red. masses -- 1.3423 1.4596 1.8723 Frc consts -- 1.2697 1.6090 2.1360 IR Inten -- 6.1905 2.9449 0.0000 Raman Activ -- 0.0000 0.0000 23.8822 Depolar (P) -- 0.2892 0.2929 0.2106 Depolar (U) -- 0.4487 0.4531 0.3480 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 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 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 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 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 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8923 1414.3733 1575.2401 Red. masses -- 1.3655 1.9621 1.4007 Frc consts -- 1.6037 2.3126 2.0478 IR Inten -- 0.0000 1.1726 4.9118 Raman Activ -- 26.1207 0.0010 0.0000 Depolar (P) -- 0.7500 0.6543 0.6392 Depolar (U) -- 0.8571 0.7910 0.7799 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 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.08 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 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 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 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 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9808 1677.7331 1679.4749 Red. masses -- 1.2441 1.4321 1.2232 Frc consts -- 1.8905 2.3750 2.0328 IR Inten -- 0.0000 0.2020 11.5126 Raman Activ -- 18.3200 0.0004 0.0029 Depolar (P) -- 0.7500 0.7474 0.7447 Depolar (U) -- 0.8571 0.8555 0.8537 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 -0.05 0.03 2 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.31 3 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.32 0.04 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 0.07 0.19 0.29 0.01 -0.08 -0.28 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 -0.01 -0.08 0.30 -0.07 0.15 -0.32 11 1 -0.08 -0.26 -0.02 -0.11 -0.35 -0.03 0.07 0.33 0.05 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 0.02 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 -0.07 -0.15 -0.33 16 1 0.08 -0.26 0.02 0.11 -0.33 0.03 0.08 -0.34 0.05 31 32 33 A A A Frequencies -- 1680.7257 1732.0128 3299.1768 Red. masses -- 1.2186 2.5167 1.0604 Frc consts -- 2.0281 4.4482 6.8005 IR Inten -- 0.0017 0.0000 19.0299 Raman Activ -- 18.7510 3.3354 0.1026 Depolar (P) -- 0.7470 0.7500 0.1749 Depolar (U) -- 0.8552 0.8571 0.2978 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 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.34 0.18 3 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.28 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 -0.11 0.00 -0.26 6 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 7 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.31 0.16 8 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 9 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.11 0.32 0.16 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 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 -0.10 0.00 -0.25 14 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.11 -0.31 0.16 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.24 34 35 36 A A A Frequencies -- 3299.6529 3303.9880 3306.0340 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8395 6.8074 IR Inten -- 0.0346 0.0071 42.0867 Raman Activ -- 48.8127 148.7201 0.0457 Depolar (P) -- 0.7444 0.2692 0.7413 Depolar (U) -- 0.8535 0.4242 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 2 1 0.11 0.33 0.18 -0.09 -0.27 -0.14 -0.10 -0.29 -0.15 3 1 -0.06 0.01 -0.34 0.04 -0.01 0.21 0.05 -0.01 0.32 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.14 0.00 0.35 -0.01 0.00 -0.01 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.11 0.32 -0.17 -0.11 0.30 -0.16 0.11 -0.31 0.16 8 1 0.05 0.01 0.32 0.04 0.01 0.24 -0.05 -0.02 -0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 11 1 0.05 -0.01 0.33 -0.04 0.01 -0.22 0.06 -0.02 0.34 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 0.01 -0.15 0.00 -0.37 -0.01 0.00 -0.02 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.10 -0.30 0.16 0.11 -0.31 0.16 0.12 -0.33 0.17 16 1 -0.05 -0.01 -0.29 -0.04 -0.01 -0.24 -0.06 -0.02 -0.35 37 38 39 A A A Frequencies -- 3316.8621 3319.4476 3372.4381 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4690 IR Inten -- 26.5465 0.0264 6.2673 Raman Activ -- 0.2413 319.8189 0.1591 Depolar (P) -- 0.2157 0.1414 0.7479 Depolar (U) -- 0.3548 0.2478 0.8558 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 0.02 0.07 0.04 0.04 0.11 0.06 0.10 0.31 0.15 3 1 -0.04 0.01 -0.22 -0.04 0.01 -0.25 0.06 -0.03 0.38 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.24 0.00 0.59 0.20 0.00 0.50 0.00 0.00 0.01 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.37 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.28 0.14 11 1 -0.03 0.01 -0.20 0.04 -0.02 0.27 0.06 -0.03 0.35 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.22 0.00 0.56 -0.22 0.00 -0.54 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 0.02 -0.08 0.04 -0.04 0.13 -0.07 -0.09 0.27 -0.13 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.27 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3377.9646 3378.5593 3382.9778 Red. masses -- 1.1144 1.1137 1.1122 Frc consts -- 7.4920 7.4902 7.4994 IR Inten -- 0.0711 0.0246 43.1942 Raman Activ -- 119.0360 98.7097 0.2463 Depolar (P) -- 0.6563 0.7259 0.6966 Depolar (U) -- 0.7925 0.8412 0.8212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.06 0.01 0.01 0.02 0.01 0.02 0.04 2 1 0.13 0.38 0.18 -0.04 -0.11 -0.05 -0.08 -0.25 -0.12 3 1 0.08 -0.04 0.48 -0.02 0.01 -0.17 -0.05 0.03 -0.34 4 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.03 0.00 0.07 -0.06 0.00 -0.15 6 6 -0.01 0.01 -0.02 -0.02 0.03 -0.06 0.01 -0.02 0.04 7 1 0.05 -0.15 0.07 0.13 -0.37 0.18 -0.09 0.26 -0.13 8 1 0.03 0.02 0.17 0.07 0.04 0.48 -0.05 -0.03 -0.35 9 6 0.02 0.03 0.05 -0.01 -0.01 -0.02 0.01 0.02 0.04 10 1 -0.12 -0.37 -0.18 0.05 0.14 0.07 -0.09 -0.28 -0.13 11 1 -0.08 0.04 -0.47 0.03 -0.01 0.21 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 13 1 -0.05 0.00 -0.14 -0.02 0.00 -0.06 -0.07 0.00 -0.17 14 6 0.00 -0.01 0.02 0.02 -0.03 0.06 0.01 -0.02 0.04 15 1 -0.04 0.12 -0.06 -0.13 0.37 -0.18 -0.10 0.29 -0.14 16 1 -0.02 -0.01 -0.13 -0.08 -0.04 -0.49 -0.06 -0.03 -0.39 ------------------- - 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 -- 393.13749 447.45211 730.20938 X 0.99990 -0.00131 0.01381 Y 0.00131 1.00000 0.00004 Z -0.01381 -0.00002 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19357 0.11862 Rotational constants (GHZ): 4.59061 4.03337 2.47154 1 imaginary frequencies ignored. Zero-point vibrational energy 400704.9 (Joules/Mol) 95.77078 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.59 603.08 607.21 715.18 (Kelvin) 759.74 826.94 1260.55 1261.26 1302.35 1308.72 1466.28 1564.20 1578.53 1593.29 1633.54 1636.22 1676.06 1758.10 1794.59 1823.05 1968.05 2002.08 2031.40 2034.97 2266.42 2310.65 2413.88 2416.39 2418.19 2491.98 4746.77 4747.46 4753.70 4756.64 4772.22 4775.94 4852.18 4860.13 4860.99 4867.34 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815573D-57 -57.088537 -131.451214 Total V=0 0.129374D+14 13.111849 30.191147 Vib (Bot) 0.217495D-69 -69.662550 -160.403949 Vib (Bot) 1 0.947896D+00 -0.023239 -0.053510 Vib (Bot) 2 0.451569D+00 -0.345276 -0.795027 Vib (Bot) 3 0.419172D+00 -0.377608 -0.869474 Vib (Bot) 4 0.415414D+00 -0.381519 -0.878480 Vib (Bot) 5 0.331496D+00 -0.479522 -1.104140 Vib (Bot) 6 0.303420D+00 -0.517956 -1.192638 Vib (Bot) 7 0.266520D+00 -0.574271 -1.322307 Vib (V=0) 0.345013D+01 0.537836 1.238412 Vib (V=0) 1 0.157168D+01 0.196365 0.452148 Vib (V=0) 2 0.117373D+01 0.069569 0.160188 Vib (V=0) 3 0.115246D+01 0.061626 0.141900 Vib (V=0) 4 0.115005D+01 0.060718 0.139808 Vib (V=0) 5 0.109991D+01 0.041356 0.095226 Vib (V=0) 6 0.108486D+01 0.035374 0.081453 Vib (V=0) 7 0.106660D+01 0.028001 0.064474 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128297D+06 5.108216 11.762101 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008252 -0.000017039 0.000010448 2 1 0.000004262 -0.000014132 0.000002441 3 1 -0.000001740 0.000065518 -0.000036655 4 6 0.000012478 -0.000049236 -0.000009992 5 1 -0.000001498 0.000002586 0.000014801 6 6 0.000006428 0.000007839 -0.000010399 7 1 0.000004238 0.000007627 -0.000023060 8 1 0.000034969 -0.000004119 0.000012030 9 6 -0.000022267 0.000029004 0.000004802 10 1 0.000003561 0.000009377 -0.000017225 11 1 -0.000027503 -0.000012471 -0.000001784 12 6 -0.000016977 -0.000018384 0.000027315 13 1 0.000005296 0.000000343 -0.000010362 14 6 0.000031983 -0.000057303 0.000030110 15 1 -0.000004701 -0.000014319 0.000022433 16 1 -0.000020276 0.000064707 -0.000014903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065518 RMS 0.000023446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054839 RMS 0.000013426 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 --- -0.07965 0.00592 0.01024 0.01361 0.01615 Eigenvalues --- 0.01960 0.02027 0.02070 0.02661 0.02903 Eigenvalues --- 0.02912 0.03366 0.03816 0.04004 0.04201 Eigenvalues --- 0.05505 0.06536 0.07952 0.08048 0.08832 Eigenvalues --- 0.09569 0.10209 0.10501 0.10651 0.13932 Eigenvalues --- 0.14609 0.14834 0.21320 0.29659 0.30033 Eigenvalues --- 0.32455 0.38576 0.39002 0.39066 0.39252 Eigenvalues --- 0.39321 0.39466 0.39686 0.41964 0.44296 Eigenvalues --- 0.51347 0.54459 Eigenvectors required to have negative eigenvalues: R5 R4 R11 R10 A19 1 -0.22821 -0.22820 0.22815 0.22812 -0.17240 A30 A16 A5 A24 A17 1 0.17238 -0.17238 0.17234 0.17130 0.17129 Angle between quadratic step and forces= 50.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018100 RMS(Int)= 0.00000003 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 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.03020 -0.00005 0.00000 -0.00018 -0.00018 2.03002 R3 2.62537 -0.00003 0.00000 -0.00004 -0.00004 2.62534 R4 4.52113 0.00000 0.00000 -0.00043 -0.00043 4.52070 R5 4.52146 -0.00004 0.00000 -0.00076 -0.00076 4.52070 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 4.52089 -0.00001 0.00000 -0.00019 -0.00019 4.52070 R11 4.52087 -0.00001 0.00000 -0.00017 -0.00017 4.52070 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R14 2.62529 0.00002 0.00000 0.00005 0.00005 2.62534 R15 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R16 2.62527 0.00002 0.00000 0.00006 0.00006 2.62534 R17 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R18 2.02987 0.00005 0.00000 0.00015 0.00015 2.03002 A1 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A2 2.07692 0.00002 0.00000 0.00015 0.00015 2.07707 A3 1.49282 0.00000 0.00000 0.00015 0.00015 1.49297 A4 2.07485 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A5 2.14097 0.00002 0.00000 -0.00005 -0.00005 2.14092 A6 1.57956 -0.00001 0.00000 -0.00002 -0.00002 1.57954 A7 0.99579 0.00000 0.00000 0.00010 0.00010 0.99590 A8 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A9 2.10324 0.00001 0.00000 -0.00010 -0.00010 2.10314 A10 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A11 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A12 2.07503 -0.00002 0.00000 -0.00029 -0.00029 2.07474 A13 1.57937 0.00002 0.00000 0.00016 0.00016 1.57954 A14 1.98629 0.00002 0.00000 0.00022 0.00022 1.98651 A15 1.49317 -0.00002 0.00000 -0.00019 -0.00019 1.49297 A16 2.14086 0.00000 0.00000 0.00006 0.00006 2.14092 A17 0.99595 -0.00001 0.00000 -0.00005 -0.00005 0.99590 A18 1.49264 0.00002 0.00000 0.00034 0.00034 1.49297 A19 2.14085 0.00001 0.00000 0.00007 0.00007 2.14092 A20 1.57983 -0.00003 0.00000 -0.00029 -0.00029 1.57954 A21 1.98672 -0.00002 0.00000 -0.00021 -0.00021 1.98651 A22 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A23 2.07455 0.00002 0.00000 0.00020 0.00020 2.07474 A24 0.99595 -0.00001 0.00000 -0.00005 -0.00005 0.99590 A25 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A26 2.10311 0.00001 0.00000 0.00003 0.00003 2.10314 A27 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A28 1.57946 0.00001 0.00000 0.00008 0.00008 1.57954 A29 1.49312 -0.00001 0.00000 -0.00015 -0.00015 1.49297 A30 2.14091 -0.00001 0.00000 0.00000 0.00000 2.14092 A31 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A32 2.07493 -0.00001 0.00000 -0.00018 -0.00018 2.07474 A33 1.98627 0.00002 0.00000 0.00024 0.00024 1.98651 A34 0.99592 -0.00001 0.00000 -0.00003 -0.00003 0.99590 D1 -1.82511 -0.00001 0.00000 -0.00003 -0.00003 -1.82514 D2 1.87369 0.00000 0.00000 -0.00006 -0.00006 1.87362 D3 -0.07134 0.00000 0.00000 0.00010 0.00010 -0.07124 D4 0.31571 0.00000 0.00000 -0.00015 -0.00015 0.31556 D5 3.10262 0.00000 0.00000 0.00007 0.00007 3.10268 D6 2.87122 -0.00001 0.00000 -0.00018 -0.00018 2.87103 D7 -0.62507 -0.00001 0.00000 0.00003 0.00003 -0.62503 D8 -1.17078 0.00000 0.00000 -0.00030 -0.00030 -1.17108 D9 1.61613 0.00000 0.00000 -0.00009 -0.00009 1.61604 D10 2.17602 -0.00001 0.00000 -0.00024 -0.00024 2.17578 D11 0.15944 -0.00001 0.00000 -0.00026 -0.00026 0.15918 D12 -2.02932 0.00001 0.00000 -0.00009 -0.00009 -2.02941 D13 -2.02932 0.00000 0.00000 -0.00008 -0.00008 -2.02941 D14 2.17585 0.00000 0.00000 -0.00007 -0.00007 2.17578 D15 0.15944 -0.00001 0.00000 -0.00026 -0.00026 0.15918 D16 -3.10276 0.00000 0.00000 0.00008 0.00008 -3.10268 D17 0.62502 0.00000 0.00000 0.00001 0.00001 0.62503 D18 -1.61599 -0.00001 0.00000 -0.00005 -0.00005 -1.61604 D19 -0.31585 0.00001 0.00000 0.00029 0.00029 -0.31556 D20 -2.87125 0.00000 0.00000 0.00022 0.00022 -2.87103 D21 1.17093 -0.00001 0.00000 0.00016 0.00016 1.17108 D22 -1.87350 -0.00002 0.00000 -0.00012 -0.00012 -1.87362 D23 1.82529 -0.00001 0.00000 -0.00015 -0.00015 1.82514 D24 0.07133 0.00000 0.00000 -0.00009 -0.00009 0.07124 D25 2.02941 -0.00001 0.00000 0.00000 0.00000 2.02941 D26 -2.17584 0.00000 0.00000 0.00006 0.00006 -2.17578 D27 -0.15939 0.00000 0.00000 0.00021 0.00021 -0.15918 D28 -2.17599 0.00001 0.00000 0.00022 0.00022 -2.17578 D29 -0.15939 0.00000 0.00000 0.00021 0.00021 -0.15918 D30 2.02914 0.00001 0.00000 0.00026 0.00026 2.02941 D31 0.07133 0.00000 0.00000 -0.00009 -0.00009 0.07124 D32 1.82489 0.00002 0.00000 0.00024 0.00024 1.82514 D33 -1.87372 0.00002 0.00000 0.00010 0.00010 -1.87362 D34 1.17078 0.00000 0.00000 0.00030 0.00030 1.17108 D35 -1.61619 0.00000 0.00000 0.00015 0.00015 -1.61604 D36 -0.31564 0.00000 0.00000 0.00007 0.00007 -0.31556 D37 -3.10261 0.00000 0.00000 -0.00008 -0.00008 -3.10268 D38 -2.87130 0.00000 0.00000 0.00026 0.00026 -2.87103 D39 0.62492 0.00000 0.00000 0.00011 0.00011 0.62503 D40 1.61607 0.00000 0.00000 -0.00003 -0.00003 1.61604 D41 3.10285 -0.00001 0.00000 -0.00016 -0.00016 3.10268 D42 -0.62502 0.00001 0.00000 -0.00001 -0.00001 -0.62503 D43 -1.17090 -0.00001 0.00000 -0.00018 -0.00018 -1.17108 D44 0.31588 -0.00001 0.00000 -0.00031 -0.00031 0.31556 D45 2.87120 0.00001 0.00000 -0.00016 -0.00016 2.87103 D46 -0.07135 0.00001 0.00000 0.00011 0.00011 -0.07124 D47 1.87357 0.00000 0.00000 0.00006 0.00006 1.87362 D48 -1.82526 0.00001 0.00000 0.00013 0.00013 -1.82514 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-7.303118D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R5 R(3,14) 2.3927 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,11) 2.3924 -DE/DX = 0.0 ! ! R11 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.822 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9988 -DE/DX = 0.0 ! ! A3 A(2,1,16) 85.5324 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8801 -DE/DX = 0.0 ! ! A5 A(3,1,16) 122.6684 -DE/DX = 0.0 ! ! A6 A(4,1,16) 90.5019 -DE/DX = 0.0 ! ! A7 A(1,3,14) 57.0548 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1878 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.5068 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1858 -DE/DX = 0.0 ! ! A11 A(4,6,7) 119.0035 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.8907 -DE/DX = 0.0 ! ! A13 A(4,6,11) 90.4913 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8063 -DE/DX = 0.0 ! ! A15 A(7,6,11) 85.5522 -DE/DX = 0.0 ! ! A16 A(8,6,11) 122.662 -DE/DX = 0.0 ! ! A17 A(6,8,9) 57.0638 -DE/DX = 0.0 ! ! A18 A(8,9,10) 85.5218 -DE/DX = 0.0 ! ! A19 A(8,9,11) 122.6616 -DE/DX = 0.0 ! ! A20 A(8,9,12) 90.5175 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8306 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.011 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.8628 -DE/DX = 0.0 ! ! A24 A(6,11,9) 57.0635 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.1913 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.4992 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.1907 -DE/DX = 0.0 ! ! A28 A(3,14,12) 90.4963 -DE/DX = 0.0 ! ! A29 A(3,14,15) 85.5497 -DE/DX = 0.0 ! ! A30 A(3,14,16) 122.6653 -DE/DX = 0.0 ! ! A31 A(12,14,15) 119.0084 -DE/DX = 0.0 ! ! A32 A(12,14,16) 118.8847 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8051 -DE/DX = 0.0 ! ! A34 A(1,16,14) 57.0623 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -104.5711 -DE/DX = 0.0 ! ! D2 D(4,1,3,14) 107.3544 -DE/DX = 0.0 ! ! D3 D(16,1,3,14) -4.0877 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 18.089 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 177.7668 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 164.5086 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -35.8136 -DE/DX = 0.0 ! ! D8 D(16,1,4,5) -67.0805 -DE/DX = 0.0 ! ! D9 D(16,1,4,6) 92.5973 -DE/DX = 0.0 ! ! D10 D(2,1,16,14) 124.6765 -DE/DX = 0.0 ! ! D11 D(3,1,16,14) 9.1354 -DE/DX = 0.0 ! ! D12 D(4,1,16,14) -116.2715 -DE/DX = 0.0 ! ! D13 D(1,3,14,12) -116.2716 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 124.6669 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 9.1352 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7751 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8112 -DE/DX = 0.0 ! ! D18 D(1,4,6,11) -92.5891 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0969 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.5106 -DE/DX = 0.0 ! ! D21 D(5,4,6,11) 67.0891 -DE/DX = 0.0 ! ! D22 D(4,6,8,9) -107.3439 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 104.5812 -DE/DX = 0.0 ! ! D24 D(11,6,8,9) 4.087 -DE/DX = 0.0 ! ! D25 D(4,6,11,9) 116.2765 -DE/DX = 0.0 ! ! D26 D(7,6,11,9) -124.6666 -DE/DX = 0.0 ! ! D27 D(8,6,11,9) -9.1325 -DE/DX = 0.0 ! ! D28 D(6,8,9,10) -124.6753 -DE/DX = 0.0 ! ! D29 D(6,8,9,11) -9.1325 -DE/DX = 0.0 ! ! D30 D(6,8,9,12) 116.2614 -DE/DX = 0.0 ! ! D31 D(8,9,11,6) 4.0869 -DE/DX = 0.0 ! ! D32 D(10,9,11,6) 104.5587 -DE/DX = 0.0 ! ! D33 D(12,9,11,6) -107.3565 -DE/DX = 0.0 ! ! D34 D(8,9,12,13) 67.0807 -DE/DX = 0.0 ! ! D35 D(8,9,12,14) -92.6007 -DE/DX = 0.0 ! ! D36 D(10,9,12,13) -18.0848 -DE/DX = 0.0 ! ! D37 D(10,9,12,14) -177.7662 -DE/DX = 0.0 ! ! D38 D(11,9,12,13) -164.5133 -DE/DX = 0.0 ! ! D39 D(11,9,12,14) 35.8052 -DE/DX = 0.0 ! ! D40 D(9,12,14,3) 92.5942 -DE/DX = 0.0 ! ! D41 D(9,12,14,15) 177.78 -DE/DX = 0.0 ! ! D42 D(9,12,14,16) -35.811 -DE/DX = 0.0 ! ! D43 D(13,12,14,3) -67.0874 -DE/DX = 0.0 ! ! D44 D(13,12,14,15) 18.0984 -DE/DX = 0.0 ! ! D45 D(13,12,14,16) 164.5074 -DE/DX = 0.0 ! ! D46 D(3,14,16,1) -4.0879 -DE/DX = 0.0 ! ! D47 D(12,14,16,1) 107.3475 -DE/DX = 0.0 ! ! D48 D(15,14,16,1) -104.58 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-105|Freq|RHF|3-21G|C6H10|SL2810|27-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,0.2447533461,-1.9587969362,0.3838001123|H,1.1489134576,-1. 4305550016,0.631237359|H,0.2124098544,-2.9641165746,0.7612663035|C,-0. 9423458029,-1.2459360846,0.2708975217|H,-0.8843281863,-0.1797007628,0. 1396359434|C,-2.1191797608,-1.8887404751,-0.0923738905|H,-3.0170881978 ,-1.307191821,-0.2078072113|H,-2.2927797467,-2.8898059229,0.2565082785 |C,-1.7459702455,-2.3809000079,-2.0162246905|H,-2.6502499253,-2.908954 1172,-2.2635957243|H,-1.7133388896,-1.3756153718,-2.3935339088|C,-0.55 88866443,-3.0937155474,-1.9034384148|H,-0.6168049329,-4.1599710593,-1. 7722683372|C,0.6178297509,-2.4507604158,-1.5402317534|H,1.5158916354,- 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Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 13:18:01 2012.