Entering Link 1 = C:\G09W\l1.exe PID= 4368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Dec-2010 ****************************************** %chk=C:\Users\Christian Loftus\My Dropbox\Windows\Yr 3 Comp Lab\Module 3\Gaussia n\Transition\chairtsopt.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; ----- TSOpt ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.77592 0.7633 -1.81876 C -0.54503 1.18992 -1.81362 C -1.64197 0.33924 -1.81422 H 1.02243 -0.28214 -1.82362 H 1.58919 1.46196 -1.81799 H -0.73078 2.24901 -1.8088 H -2.64445 0.71943 -1.81005 H -1.51802 -0.7277 -1.81885 C -1.24925 0.32699 0.50079 C 0.06827 -0.0988 0.40191 C 1.16372 0.7522 0.34986 H -1.49403 1.37198 0.54334 H -2.0615 -0.37188 0.53774 H 0.2524 -1.15747 0.36314 H 2.16354 0.37264 0.27345 H 1.04126 1.81874 0.38476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3881 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0741 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.485 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.203 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.5408 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.4576 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3881 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0753 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.5685 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.6354 calculate D2E/DX2 analytically ! ! R12 R(2,11) 2.7914 calculate D2E/DX2 analytically ! ! R13 R(2,12) 2.5474 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7829 calculate D2E/DX2 analytically ! ! R15 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(3,8) 1.0741 calculate D2E/DX2 analytically ! ! R17 R(3,9) 2.3481 calculate D2E/DX2 analytically ! ! R18 R(3,10) 2.8334 calculate D2E/DX2 analytically ! ! R19 R(3,12) 2.5781 calculate D2E/DX2 analytically ! ! R20 R(3,13) 2.4927 calculate D2E/DX2 analytically ! ! R21 R(4,10) 2.4284 calculate D2E/DX2 analytically ! ! R22 R(4,11) 2.4112 calculate D2E/DX2 analytically ! ! R23 R(5,11) 2.3204 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.7277 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.5623 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.8006 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3881 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.0741 calculate D2E/DX2 analytically ! ! R29 R(9,13) 1.0722 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.3881 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0753 calculate D2E/DX2 analytically ! ! R32 R(11,15) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(11,16) 1.0741 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1669 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4364 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.3966 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.3075 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 117.8467 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.8458 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 121.4365 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.167 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 117.3965 calculate D2E/DX2 analytically ! ! A10 A(10,9,12) 121.1669 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 121.4364 calculate D2E/DX2 analytically ! ! A12 A(12,9,13) 117.3966 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 124.3075 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 117.8467 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 117.8458 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 121.4365 calculate D2E/DX2 analytically ! ! A17 A(10,11,16) 121.167 calculate D2E/DX2 analytically ! ! A18 A(15,11,16) 117.3965 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0008 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 179.9965 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.9969 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) 179.9974 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 0.001 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) -179.9963 calculate D2E/DX2 analytically ! ! D9 D(12,9,10,11) -0.0008 calculate D2E/DX2 analytically ! ! D10 D(12,9,10,14) 179.9965 calculate D2E/DX2 analytically ! ! D11 D(13,9,10,11) -179.9969 calculate D2E/DX2 analytically ! ! D12 D(13,9,10,14) 0.0004 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,15) 179.9974 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,16) 0.001 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,15) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,16) -179.9963 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 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 0.775920 0.763302 -1.818760 2 6 0 -0.545027 1.189917 -1.813616 3 6 0 -1.641968 0.339237 -1.814223 4 1 0 1.022433 -0.282136 -1.823617 5 1 0 1.589194 1.461956 -1.817986 6 1 0 -0.730775 2.249006 -1.808803 7 1 0 -2.644450 0.719432 -1.810049 8 1 0 -1.518020 -0.727697 -1.818847 9 6 0 -1.249252 0.326992 0.500790 10 6 0 0.068265 -0.098801 0.401915 11 6 0 1.163725 0.752196 0.349855 12 1 0 -1.494029 1.371983 0.543339 13 1 0 -2.061501 -0.371878 0.537741 14 1 0 0.252402 -1.157473 0.363141 15 1 0 2.163543 0.372641 0.273453 16 1 0 1.041263 1.818741 0.384757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388138 0.000000 3 C 2.454798 1.388142 0.000000 4 H 1.074119 2.150342 2.735914 0.000000 5 H 1.072163 2.151494 3.420661 1.833877 0.000000 6 H 2.116021 1.075265 2.116015 3.079064 2.449855 7 H 3.420662 2.151499 1.072164 3.801231 4.298273 8 H 2.735916 2.150346 1.074120 2.579234 3.801232 9 C 3.109983 2.568472 2.348118 3.306728 3.836879 10 C 2.485034 2.635432 2.833380 2.428382 3.110812 11 C 2.203045 2.791423 3.567307 2.411179 2.320414 12 H 3.332067 2.547350 2.578090 3.830297 3.884613 13 H 3.859104 3.204337 2.492674 3.885192 4.715928 14 H 2.953666 3.299153 3.251106 2.478119 3.661385 15 H 2.540762 3.515700 4.340670 2.475594 2.427056 16 H 2.457610 2.782909 3.771495 3.048106 2.297738 6 7 8 9 10 6 H 0.000000 7 H 2.449847 0.000000 8 H 3.079061 1.833877 0.000000 9 C 3.049127 2.727739 2.562288 0.000000 10 C 3.322340 3.594595 2.800641 1.388138 0.000000 11 C 3.238731 4.378179 3.753013 2.454798 1.388142 12 H 2.623795 2.699579 3.160562 1.074119 2.150342 13 H 3.761135 2.653847 2.444480 1.072163 2.151494 14 H 4.157894 4.078882 2.842564 2.116021 1.075265 15 H 4.029096 5.251480 4.375199 3.420662 2.151499 16 H 2.852535 4.428333 4.229674 2.735916 2.150346 11 12 13 14 15 11 C 0.000000 12 H 2.735914 0.000000 13 H 3.420661 1.833877 0.000000 14 H 2.116015 3.079064 2.449855 0.000000 15 H 1.072164 3.801231 4.298273 2.449847 0.000000 16 H 1.074120 2.579234 3.801232 3.079061 1.833877 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 -0.055827 -1.502646 -0.262676 2 6 0 0.974512 -0.817590 0.366631 3 6 0 1.782451 0.124228 -0.255585 4 1 0 -0.286330 -1.331558 -1.297726 5 1 0 -0.652176 -2.221910 0.263214 6 1 0 1.158899 -1.030449 1.404363 7 1 0 2.566593 0.626690 0.275630 8 1 0 1.645129 0.377787 -1.290275 9 6 0 0.002980 1.558570 0.282753 10 6 0 -0.964886 0.807647 -0.370147 11 6 0 -1.738070 -0.171410 0.238599 12 1 0 0.208082 1.413785 1.327120 13 1 0 0.574464 2.304527 -0.233473 14 1 0 -1.126348 0.996832 -1.416251 15 1 0 -2.474054 -0.724617 -0.310786 16 1 0 -1.621225 -0.403886 1.280729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7426055 3.6777170 2.4207388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6869171168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.568641505 A.U. after 14 cycles Convg = 0.1698D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.10D-02 1.01D-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= 2.93D-03 1.86D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.99D-05 1.86D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.07D-07 8.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.22D-09 5.52D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.45D-12 4.42D-07. Inverted reduced A of dimension 227 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 -- -11.18289 -11.17932 -11.16432 -11.15696 -11.15636 Alpha occ. eigenvalues -- -11.15593 -1.09499 -1.03049 -0.94484 -0.87624 Alpha occ. eigenvalues -- -0.75869 -0.75648 -0.65295 -0.64162 -0.61192 Alpha occ. eigenvalues -- -0.58248 -0.53842 -0.52152 -0.50065 -0.49929 Alpha occ. eigenvalues -- -0.48221 -0.30170 -0.26459 Alpha virt. eigenvalues -- 0.11596 0.20712 0.26739 0.27497 0.27855 Alpha virt. eigenvalues -- 0.29960 0.33251 0.33515 0.36692 0.37612 Alpha virt. eigenvalues -- 0.38477 0.38842 0.42601 0.52744 0.55387 Alpha virt. eigenvalues -- 0.58195 0.60799 0.87677 0.87969 0.92048 Alpha virt. eigenvalues -- 0.95140 0.96829 1.01228 1.04710 1.04919 Alpha virt. eigenvalues -- 1.05517 1.09122 1.10602 1.13430 1.18692 Alpha virt. eigenvalues -- 1.21109 1.29621 1.30698 1.32054 1.35077 Alpha virt. eigenvalues -- 1.35913 1.37177 1.41494 1.41781 1.42837 Alpha virt. eigenvalues -- 1.48288 1.57499 1.60011 1.63180 1.72541 Alpha virt. eigenvalues -- 1.77824 1.82392 2.11816 2.17075 2.23873 Alpha virt. eigenvalues -- 2.71719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.399526 0.439911 -0.093155 0.401693 0.393671 -0.038500 2 C 0.439911 5.318287 0.473149 -0.051026 -0.046101 0.404776 3 C -0.093155 0.473149 5.275188 0.001665 0.002333 -0.038271 4 H 0.401693 -0.051026 0.001665 0.463962 -0.019845 0.001864 5 H 0.393671 -0.046101 0.002333 -0.019845 0.457058 -0.001302 6 H -0.038500 0.404776 -0.038271 0.001864 -0.001302 0.453440 7 H 0.002318 -0.046187 0.389419 0.000016 -0.000043 -0.001291 8 H 0.001552 -0.050145 0.395495 0.001449 0.000008 0.001834 9 C -0.030030 -0.064475 0.040125 0.000858 0.000339 0.000303 10 C -0.083618 -0.082986 -0.028322 -0.007095 0.000139 0.000678 11 C 0.069860 -0.034855 -0.006709 -0.016480 -0.010692 0.000242 12 H 0.000676 -0.004112 -0.008025 0.000017 -0.000008 0.000299 13 H 0.000237 -0.000186 -0.004006 -0.000009 -0.000001 -0.000003 14 H -0.000113 0.000811 0.000263 0.000570 0.000000 0.000005 15 H -0.005724 0.000807 0.000005 -0.000154 -0.000824 -0.000003 16 H -0.012023 -0.001249 0.000153 0.000923 -0.001173 0.000506 7 8 9 10 11 12 1 C 0.002318 0.001552 -0.030030 -0.083618 0.069860 0.000676 2 C -0.046187 -0.050145 -0.064475 -0.082986 -0.034855 -0.004112 3 C 0.389419 0.395495 0.040125 -0.028322 -0.006709 -0.008025 4 H 0.000016 0.001449 0.000858 -0.007095 -0.016480 0.000017 5 H -0.000043 0.000008 0.000339 0.000139 -0.010692 -0.000008 6 H -0.001291 0.001834 0.000303 0.000678 0.000242 0.000299 7 H 0.454840 -0.021174 -0.000911 0.000486 -0.000006 0.000005 8 H -0.021174 0.455052 -0.006684 -0.001150 0.000112 0.000449 9 C -0.000911 -0.006684 5.331630 0.487088 -0.094484 0.401676 10 C 0.000486 -0.001150 0.487088 5.339065 0.427275 -0.052965 11 C -0.000006 0.000112 -0.094484 0.427275 5.337926 0.001383 12 H 0.000005 0.000449 0.401676 -0.052965 0.001383 0.467915 13 H -0.000285 -0.000496 0.394798 -0.047028 0.002381 -0.021148 14 H -0.000001 0.000401 -0.036004 0.404738 -0.041161 0.001882 15 H 0.000000 0.000000 0.002321 -0.046337 0.389813 0.000013 16 H 0.000001 0.000008 0.001818 -0.048808 0.394993 0.001450 13 14 15 16 1 C 0.000237 -0.000113 -0.005724 -0.012023 2 C -0.000186 0.000811 0.000807 -0.001249 3 C -0.004006 0.000263 0.000005 0.000153 4 H -0.000009 0.000570 -0.000154 0.000923 5 H -0.000001 0.000000 -0.000824 -0.001173 6 H -0.000003 0.000005 -0.000003 0.000506 7 H -0.000285 -0.000001 0.000000 0.000001 8 H -0.000496 0.000401 0.000000 0.000008 9 C 0.394798 -0.036004 0.002321 0.001818 10 C -0.047028 0.404738 -0.046337 -0.048808 11 C 0.002381 -0.041161 0.389813 0.394993 12 H -0.021148 0.001882 0.000013 0.001450 13 H 0.461444 -0.001437 -0.000045 0.000008 14 H -0.001437 0.454178 -0.001198 0.001832 15 H -0.000045 -0.001198 0.452594 -0.020367 16 H 0.000008 0.001832 -0.020367 0.450961 Mulliken atomic charges: 1 1 C -0.446281 2 C -0.256420 3 C -0.399306 4 H 0.221593 5 H 0.226440 6 H 0.215422 7 H 0.222814 8 H 0.223290 9 C -0.428368 10 C -0.261160 11 C -0.419597 12 H 0.210491 13 H 0.215779 14 H 0.215235 15 H 0.229101 16 H 0.230967 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001752 2 C -0.040998 3 C 0.046797 9 C -0.002098 10 C -0.045925 11 C 0.040472 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.837725 2 C -0.511819 3 C -0.830190 4 H 0.337536 5 H 0.473746 6 H 0.462609 7 H 0.547729 8 H 0.357752 9 C -0.867300 10 C -0.497755 11 C -0.813452 12 H 0.347232 13 H 0.486830 14 H 0.456525 15 H 0.529392 16 H 0.358889 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.026443 2 C -0.049210 3 C 0.075292 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.033238 10 C -0.041231 11 C 0.074829 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 580.2502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0596 Y= -0.1498 Z= -0.0063 Tot= 0.1613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3668 YY= -42.4079 ZZ= -36.2162 XY= 5.9769 XZ= 1.1812 YZ= -1.7820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0365 YY= -3.0776 ZZ= 3.1141 XY= 5.9769 XZ= 1.1812 YZ= -1.7820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9045 YYY= 0.2496 ZZZ= 0.0358 XYY= -0.0783 XXY= -0.4390 XXZ= -0.0093 XZZ= -0.1182 YZZ= -0.0018 YYZ= 0.2812 XYZ= -0.1326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -391.0244 YYYY= -329.0027 ZZZZ= -91.2555 XXXY= 27.9356 XXXZ= 9.3959 YYYX= 24.0014 YYYZ= -9.8518 ZZZX= 2.2121 ZZZY= -3.7519 XXYY= -122.6101 XXZZ= -78.9009 YYZZ= -67.5943 XXYZ= -1.8857 YYXZ= 1.5976 ZZXY= 2.9434 N-N= 2.296869171168D+02 E-N=-9.975273261586D+02 KE= 2.311259097149D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.345 6.734 67.787 -2.862 1.018 49.326 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 0.001911166 0.007694971 0.034319616 2 6 -0.011220058 -0.007265926 -0.060458896 3 6 0.032492562 0.019114458 0.032331262 4 1 0.000226439 0.003682768 -0.017491374 5 1 -0.000346313 -0.000110489 -0.018387517 6 1 -0.000423893 0.000138098 0.000839871 7 1 0.000294195 0.000138679 -0.002992216 8 1 -0.000571628 0.002412784 -0.010117528 9 6 0.020322030 -0.014364823 -0.021842028 10 6 -0.022651927 0.000502335 0.069801151 11 6 -0.023408624 -0.005852323 -0.047015377 12 1 0.000388486 -0.003374546 0.010335865 13 1 0.001048160 -0.000031844 0.009962874 14 1 0.000412550 -0.000192642 -0.000855459 15 1 0.000254091 -0.000047462 0.007247390 16 1 0.001272764 -0.002444041 0.014322364 ------------------------------------------------------------------- Cartesian Forces: Max 0.069801151 RMS 0.019406283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029462996 RMS 0.008517820 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03872 0.00495 0.00979 0.01253 0.01451 Eigenvalues --- 0.01615 0.01702 0.01998 0.02189 0.02301 Eigenvalues --- 0.02447 0.02745 0.02836 0.03437 0.03670 Eigenvalues --- 0.03871 0.07105 0.10072 0.10814 0.10931 Eigenvalues --- 0.12079 0.12358 0.12429 0.12555 0.15161 Eigenvalues --- 0.15451 0.17428 0.17852 0.28053 0.36245 Eigenvalues --- 0.36704 0.37358 0.38331 0.38988 0.39142 Eigenvalues --- 0.39182 0.39759 0.39860 0.40054 0.45417 Eigenvalues --- 0.46741 0.504721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 D3 R24 D11 1 0.39171 -0.33548 0.26444 -0.23172 0.23011 D4 R6 D15 D12 D7 1 0.22479 0.22469 0.19922 0.19114 0.16879 RFO step: Lambda0=3.757669786D-03 Lambda=-4.19780350D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.02757546 RMS(Int)= 0.00084010 Iteration 2 RMS(Cart)= 0.00068069 RMS(Int)= 0.00058422 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00058422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62320 -0.00913 0.00000 -0.01580 -0.01603 2.60717 R2 2.02979 -0.00417 0.00000 -0.00274 -0.00269 2.02710 R3 2.02609 -0.00427 0.00000 -0.00271 -0.00259 2.02350 R4 4.69603 0.01142 0.00000 0.07526 0.07527 4.77130 R5 4.16315 -0.00573 0.00000 0.00168 0.00173 4.16489 R6 4.80134 -0.00006 0.00000 0.02086 0.02054 4.82189 R7 4.64421 0.00093 0.00000 0.01199 0.01178 4.65599 R8 2.62321 -0.02901 0.00000 -0.00664 -0.00681 2.61640 R9 2.03196 0.00021 0.00000 0.00004 0.00004 2.03199 R10 4.85371 0.00927 0.00000 0.04186 0.04215 4.89586 R11 4.98024 0.02012 0.00000 0.08929 0.08947 5.06972 R12 5.27502 -0.00713 0.00000 -0.00893 -0.00867 5.26635 R13 4.81379 0.00479 0.00000 0.04998 0.05027 4.86406 R14 5.25894 -0.00205 0.00000 -0.00884 -0.00849 5.25045 R15 2.02610 -0.00189 0.00000 0.00126 0.00153 2.02763 R16 2.02979 -0.00103 0.00000 -0.00046 -0.00045 2.02934 R17 4.43730 -0.00047 0.00000 -0.09096 -0.09065 4.34665 R18 5.35431 -0.00744 0.00000 -0.03945 -0.03972 5.31459 R19 4.87188 -0.00630 0.00000 -0.05679 -0.05697 4.81492 R20 4.71047 0.01115 0.00000 0.02713 0.02677 4.73725 R21 4.58898 0.00908 0.00000 0.05926 0.05958 4.64855 R22 4.55647 -0.00199 0.00000 0.00390 0.00365 4.56012 R23 4.38495 0.01160 0.00000 0.07239 0.07207 4.45702 R24 5.15468 0.00313 0.00000 -0.05527 -0.05576 5.09892 R25 4.84202 -0.00223 0.00000 -0.03599 -0.03630 4.80572 R26 5.29245 -0.00308 0.00000 -0.01035 -0.00964 5.28280 R27 2.62320 -0.02946 0.00000 -0.00600 -0.00629 2.61691 R28 2.02979 -0.00128 0.00000 -0.00082 -0.00080 2.02899 R29 2.02609 -0.00429 0.00000 -0.00308 -0.00293 2.02316 R30 2.62321 -0.01263 0.00000 -0.01610 -0.01629 2.60692 R31 2.03196 0.00029 0.00000 0.00022 0.00022 2.03218 R32 2.02610 -0.00023 0.00000 0.00034 0.00051 2.02660 R33 2.02979 -0.00214 0.00000 -0.00172 -0.00169 2.02810 A1 2.11476 -0.00425 0.00000 -0.00667 -0.00714 2.10762 A2 2.11947 0.00334 0.00000 0.00722 0.00697 2.12644 A3 2.04896 0.00091 0.00000 -0.00055 -0.00071 2.04825 A4 2.16957 -0.00239 0.00000 -0.01381 -0.01437 2.15520 A5 2.05681 0.00160 0.00000 0.00845 0.00831 2.06512 A6 2.05680 0.00079 0.00000 0.00535 0.00520 2.06200 A7 2.11947 -0.00214 0.00000 0.00343 0.00195 2.12142 A8 2.11476 0.00351 0.00000 -0.00314 -0.00531 2.10945 A9 2.04896 -0.00137 0.00000 -0.00028 -0.00176 2.04720 A10 2.11476 -0.00233 0.00000 -0.01084 -0.01260 2.10216 A11 2.11947 0.00162 0.00000 0.00698 0.00540 2.12486 A12 2.04896 0.00071 0.00000 0.00386 0.00234 2.05130 A13 2.16957 -0.00360 0.00000 -0.01113 -0.01181 2.15777 A14 2.05681 0.00223 0.00000 0.00505 0.00510 2.06191 A15 2.05680 0.00137 0.00000 0.00608 0.00613 2.06293 A16 2.11947 -0.00067 0.00000 0.00058 0.00015 2.11962 A17 2.11476 0.00143 0.00000 0.00088 0.00011 2.11487 A18 2.04896 -0.00076 0.00000 -0.00146 -0.00189 2.04706 D1 -0.00001 0.01376 0.00000 0.06390 0.06362 0.06360 D2 3.14153 0.00531 0.00000 0.01783 0.01799 -3.12366 D3 -3.14154 -0.00229 0.00000 0.01787 0.01740 -3.12414 D4 0.00001 -0.01075 0.00000 -0.02819 -0.02823 -0.02822 D5 3.14155 -0.00394 0.00000 0.01049 0.01103 -3.13061 D6 0.00002 -0.01690 0.00000 -0.10112 -0.10053 -0.10051 D7 0.00000 0.00451 0.00000 0.05655 0.05658 0.05659 D8 -3.14153 -0.00844 0.00000 -0.05506 -0.05498 3.08668 D9 -0.00001 -0.01505 0.00000 -0.08026 -0.07993 -0.07994 D10 3.14153 -0.00550 0.00000 -0.04257 -0.04260 3.09893 D11 -3.14154 -0.00515 0.00000 0.02805 0.02845 -3.11309 D12 0.00001 0.00439 0.00000 0.06574 0.06578 0.06578 D13 3.14155 -0.00153 0.00000 0.01060 0.01020 -3.13144 D14 0.00002 0.01804 0.00000 0.07343 0.07315 0.07317 D15 0.00000 -0.01108 0.00000 -0.02709 -0.02715 -0.02715 D16 -3.14153 0.00850 0.00000 0.03574 0.03580 -3.10572 Item Value Threshold Converged? Maximum Force 0.029463 0.000450 NO RMS Force 0.008518 0.000300 NO Maximum Displacement 0.075985 0.001800 NO RMS Displacement 0.027776 0.001200 NO Predicted change in Energy=-1.288968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775451 0.774898 -1.831835 2 6 0 -0.534936 1.206526 -1.836640 3 6 0 -1.621473 0.350062 -1.783201 4 1 0 1.008186 -0.272179 -1.843753 5 1 0 1.596485 1.461775 -1.858196 6 1 0 -0.723331 2.265168 -1.841185 7 1 0 -2.628752 0.719415 -1.798730 8 1 0 -1.486538 -0.714403 -1.827079 9 6 0 -1.253446 0.314094 0.487029 10 6 0 0.062090 -0.113396 0.421383 11 6 0 1.140653 0.742985 0.341426 12 1 0 -1.482718 1.361046 0.551466 13 1 0 -2.066582 -0.376849 0.574284 14 1 0 0.250854 -1.171827 0.398146 15 1 0 2.145580 0.373105 0.282909 16 1 0 1.010200 1.806998 0.393065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379653 0.000000 3 C 2.434769 1.384540 0.000000 4 H 1.072696 2.137252 2.702954 0.000000 5 H 1.070790 2.146759 3.405406 1.831093 0.000000 6 H 2.113609 1.075284 2.116046 3.071854 2.455051 7 H 3.404816 2.150065 1.072974 3.769961 4.290369 8 H 2.708253 2.143737 1.073880 2.533671 3.773824 9 C 3.115429 2.590778 2.300149 3.300189 3.865147 10 C 2.524865 2.682779 2.812360 2.459909 3.167335 11 C 2.203963 2.786834 3.506818 2.413113 2.358554 12 H 3.335120 2.573950 2.547943 3.822186 3.911280 13 H 3.897831 3.265819 2.506842 3.913063 4.766084 14 H 3.006286 3.356829 3.252697 2.531607 3.719901 15 H 2.551633 3.517421 4.296514 2.496548 2.463947 16 H 2.463842 2.778416 3.712749 3.053905 2.351826 6 7 8 9 10 6 H 0.000000 7 H 2.453932 0.000000 8 H 3.075797 1.833382 0.000000 9 C 3.083552 2.698230 2.543077 0.000000 10 C 3.375451 3.586517 2.795539 1.384808 0.000000 11 C 3.248887 4.334655 3.705203 2.436567 1.379522 12 H 2.668124 2.692305 3.156737 1.073697 2.139471 13 H 3.823489 2.673766 2.493379 1.070611 2.150356 14 H 4.216228 4.085975 2.859965 2.116314 1.075383 15 H 4.040090 5.219904 4.339010 3.405661 2.144013 16 H 2.864773 4.385062 4.185714 2.713242 2.141875 11 12 13 14 15 11 C 0.000000 12 H 2.703367 0.000000 13 H 3.405086 1.833494 0.000000 14 H 2.112218 3.073147 2.456324 0.000000 15 H 1.072433 3.769973 4.288314 2.447464 0.000000 16 H 1.073223 2.537440 3.777382 3.074090 1.832286 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 0.039074 -1.512892 -0.268487 2 6 0 1.032878 -0.789170 0.357632 3 6 0 1.733371 0.235620 -0.255610 4 1 0 -0.196462 -1.342020 -1.300961 5 1 0 -0.496967 -2.290317 0.236352 6 1 0 1.247862 -1.004171 1.389034 7 1 0 2.507923 0.771943 0.257906 8 1 0 1.589931 0.454720 -1.297070 9 6 0 -0.075140 1.551478 0.281506 10 6 0 -1.024754 0.775037 -0.361196 11 6 0 -1.701463 -0.262542 0.245911 12 1 0 0.122311 1.414152 1.327920 13 1 0 0.413622 2.366484 -0.211529 14 1 0 -1.221195 0.970794 -1.400204 15 1 0 -2.424223 -0.847607 -0.288346 16 1 0 -1.566592 -0.479164 1.288356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7086261 3.7247030 2.4279404 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0430298260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.581495771 A.U. after 13 cycles Convg = 0.7660D-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 0.003237514 0.006481670 0.029768929 2 6 -0.007176969 -0.003324808 -0.051283612 3 6 0.024034890 0.013284144 0.030390922 4 1 0.001018964 0.002613304 -0.015800068 5 1 0.000241895 0.000386695 -0.015712099 6 1 -0.000289278 0.000109966 0.000868204 7 1 0.000763607 -0.000168603 -0.001818698 8 1 -0.001177644 0.002313726 -0.008207395 9 6 0.011836974 -0.010108406 -0.022574266 10 6 -0.016652855 -0.001556224 0.058812974 11 6 -0.017257127 -0.004607095 -0.039349745 12 1 -0.000697718 -0.003147592 0.009209960 13 1 0.000276257 -0.000478213 0.008650286 14 1 0.000317467 -0.000123349 -0.000900209 15 1 0.000155452 0.000240312 0.005901052 16 1 0.001368571 -0.001915527 0.012043763 ------------------------------------------------------------------- Cartesian Forces: Max 0.058812974 RMS 0.016206527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019177258 RMS 0.006530163 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03904 0.00524 0.00979 0.01253 0.01450 Eigenvalues --- 0.01579 0.01735 0.02007 0.02186 0.02298 Eigenvalues --- 0.02440 0.02741 0.02861 0.03432 0.03672 Eigenvalues --- 0.03872 0.07119 0.10048 0.10798 0.10921 Eigenvalues --- 0.12063 0.12344 0.12400 0.12536 0.15151 Eigenvalues --- 0.15443 0.17419 0.17849 0.28045 0.36240 Eigenvalues --- 0.36698 0.37351 0.38324 0.38962 0.39142 Eigenvalues --- 0.39178 0.39750 0.39857 0.40053 0.45410 Eigenvalues --- 0.46717 0.505651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 D3 R24 D11 1 0.38971 -0.33779 0.26239 -0.23347 0.22876 R6 D4 D15 D12 D7 1 0.22455 0.22297 0.19692 0.19089 0.16955 RFO step: Lambda0=1.669417108D-03 Lambda=-3.42634747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.02671433 RMS(Int)= 0.00078782 Iteration 2 RMS(Cart)= 0.00062073 RMS(Int)= 0.00055141 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00055141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60717 -0.00538 0.00000 -0.00866 -0.00887 2.59830 R2 2.02710 -0.00276 0.00000 -0.00172 -0.00166 2.02544 R3 2.02350 -0.00283 0.00000 -0.00159 -0.00149 2.02201 R4 4.77130 0.00992 0.00000 0.06868 0.06873 4.84003 R5 4.16489 -0.00541 0.00000 -0.01818 -0.01808 4.14681 R6 4.82189 -0.00032 0.00000 0.00703 0.00672 4.82861 R7 4.65599 0.00035 0.00000 0.00244 0.00223 4.65821 R8 2.61640 -0.01894 0.00000 -0.00342 -0.00356 2.61284 R9 2.03199 0.00016 0.00000 -0.00005 -0.00005 2.03194 R10 4.89586 0.00807 0.00000 0.04242 0.04261 4.93847 R11 5.06972 0.01612 0.00000 0.08480 0.08490 5.15462 R12 5.26635 -0.00554 0.00000 -0.01618 -0.01604 5.25031 R13 4.86406 0.00524 0.00000 0.05414 0.05439 4.91845 R14 5.25045 -0.00140 0.00000 -0.00740 -0.00698 5.24347 R15 2.02763 -0.00112 0.00000 0.00144 0.00164 2.02927 R16 2.02934 -0.00062 0.00000 -0.00027 -0.00027 2.02907 R17 4.34665 -0.00231 0.00000 -0.08769 -0.08746 4.25919 R18 5.31459 -0.00580 0.00000 -0.03877 -0.03907 5.27552 R19 4.81492 -0.00589 0.00000 -0.05619 -0.05640 4.75852 R20 4.73725 0.00857 0.00000 0.02427 0.02404 4.76128 R21 4.64855 0.00875 0.00000 0.06866 0.06893 4.71749 R22 4.56012 -0.00187 0.00000 -0.00238 -0.00263 4.55750 R23 4.45702 0.00997 0.00000 0.06934 0.06908 4.52610 R24 5.09892 0.00068 0.00000 -0.05817 -0.05853 5.04038 R25 4.80572 -0.00262 0.00000 -0.03765 -0.03796 4.76776 R26 5.28280 -0.00208 0.00000 -0.00900 -0.00832 5.27448 R27 2.61691 -0.01918 0.00000 -0.00273 -0.00295 2.61395 R28 2.02899 -0.00084 0.00000 -0.00053 -0.00049 2.02851 R29 2.02316 -0.00261 0.00000 -0.00128 -0.00118 2.02198 R30 2.60692 -0.00771 0.00000 -0.00922 -0.00939 2.59753 R31 2.03218 0.00020 0.00000 0.00005 0.00005 2.03223 R32 2.02660 -0.00009 0.00000 0.00066 0.00082 2.02743 R33 2.02810 -0.00138 0.00000 -0.00105 -0.00103 2.02707 A1 2.10762 -0.00340 0.00000 -0.00631 -0.00707 2.10056 A2 2.12644 0.00227 0.00000 0.00334 0.00277 2.12921 A3 2.04825 0.00060 0.00000 0.00047 -0.00003 2.04822 A4 2.15520 -0.00226 0.00000 -0.01247 -0.01304 2.14216 A5 2.06512 0.00119 0.00000 0.00581 0.00566 2.07078 A6 2.06200 0.00079 0.00000 0.00490 0.00473 2.06673 A7 2.12142 -0.00170 0.00000 -0.00049 -0.00180 2.11961 A8 2.10945 0.00193 0.00000 -0.00613 -0.00802 2.10144 A9 2.04720 -0.00131 0.00000 -0.00295 -0.00424 2.04295 A10 2.10216 -0.00199 0.00000 -0.00997 -0.01157 2.09059 A11 2.12486 0.00095 0.00000 0.00124 -0.00020 2.12467 A12 2.05130 0.00020 0.00000 -0.00049 -0.00189 2.04941 A13 2.15777 -0.00294 0.00000 -0.01053 -0.01121 2.14656 A14 2.06191 0.00172 0.00000 0.00437 0.00437 2.06628 A15 2.06293 0.00098 0.00000 0.00487 0.00486 2.06779 A16 2.11962 -0.00060 0.00000 -0.00064 -0.00132 2.11830 A17 2.11487 0.00050 0.00000 -0.00206 -0.00309 2.11178 A18 2.04706 -0.00076 0.00000 -0.00121 -0.00186 2.04520 D1 0.06360 0.01174 0.00000 0.07209 0.07184 0.13545 D2 -3.12366 0.00474 0.00000 0.02588 0.02601 -3.09765 D3 -3.12414 -0.00210 0.00000 0.00603 0.00567 -3.11847 D4 -0.02822 -0.00910 0.00000 -0.04018 -0.04016 -0.06838 D5 -3.13061 -0.00247 0.00000 0.00636 0.00671 -3.12389 D6 -0.10051 -0.01427 0.00000 -0.09775 -0.09715 -0.19766 D7 0.05659 0.00451 0.00000 0.05247 0.05242 0.10900 D8 3.08668 -0.00729 0.00000 -0.05164 -0.05145 3.03524 D9 -0.07994 -0.01249 0.00000 -0.08147 -0.08115 -0.16109 D10 3.09893 -0.00473 0.00000 -0.04038 -0.04036 3.05857 D11 -3.11309 -0.00318 0.00000 0.02111 0.02132 -3.09178 D12 0.06578 0.00458 0.00000 0.06220 0.06210 0.12788 D13 -3.13144 -0.00145 0.00000 0.00532 0.00498 -3.12646 D14 0.07317 0.01518 0.00000 0.08088 0.08054 0.15371 D15 -0.02715 -0.00920 0.00000 -0.03581 -0.03585 -0.06299 D16 -3.10572 0.00743 0.00000 0.03976 0.03971 -3.06601 Item Value Threshold Converged? Maximum Force 0.019177 0.000450 NO RMS Force 0.006530 0.000300 NO Maximum Displacement 0.081187 0.001800 NO RMS Displacement 0.026888 0.001200 NO Predicted change in Energy=-1.133900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779270 0.785894 -1.839377 2 6 0 -0.524840 1.221166 -1.858163 3 6 0 -1.601911 0.360653 -1.752485 4 1 0 1.000767 -0.262475 -1.864915 5 1 0 1.604348 1.464375 -1.901158 6 1 0 -0.714916 2.279384 -1.873055 7 1 0 -2.612716 0.721641 -1.785688 8 1 0 -1.459479 -0.700584 -1.832520 9 6 0 -1.260474 0.301020 0.474571 10 6 0 0.054420 -0.127121 0.441177 11 6 0 1.119401 0.734491 0.327890 12 1 0 -1.478068 1.348667 0.560374 13 1 0 -2.071978 -0.383399 0.608368 14 1 0 0.247655 -1.185000 0.433221 15 1 0 2.128814 0.372904 0.290686 16 1 0 0.981430 1.795800 0.400164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374960 0.000000 3 C 2.420414 1.382654 0.000000 4 H 1.071817 2.128077 2.678593 0.000000 5 H 1.070004 2.143465 3.394172 1.829655 0.000000 6 H 2.112874 1.075257 2.117269 3.066705 2.458458 7 H 3.393019 2.148023 1.073844 3.745933 4.283529 8 H 2.687314 2.137131 1.073740 2.499159 3.752172 9 C 3.122501 2.613326 2.253866 3.302110 3.899319 10 C 2.561235 2.727706 2.791685 2.496388 3.228261 11 C 2.194396 2.778346 3.445759 2.411723 2.395111 12 H 3.342318 2.602734 2.518099 3.823928 3.946368 13 H 3.935519 3.324461 2.519563 3.946329 4.819478 14 H 3.054789 3.411278 3.253805 2.588369 3.782741 15 H 2.555190 3.518377 4.253588 2.514521 2.504107 16 H 2.465020 2.774724 3.656118 3.060630 2.407063 6 7 8 9 10 6 H 0.000000 7 H 2.456795 0.000000 8 H 3.071844 1.831631 0.000000 9 C 3.118158 2.667255 2.522991 0.000000 10 C 3.426195 3.576721 2.791137 1.383245 0.000000 11 C 3.255084 4.289064 3.657517 2.423472 1.374552 12 H 2.714814 2.680409 3.150511 1.073440 2.130887 13 H 3.884519 2.691656 2.536473 1.069986 2.148302 14 H 4.271698 4.091522 2.877941 2.117644 1.075411 15 H 4.050091 5.187972 4.305372 3.395034 2.139109 16 H 2.877320 4.341619 4.144255 2.695560 2.135101 11 12 13 14 15 11 C 0.000000 12 H 2.679199 0.000000 13 H 3.393118 1.831689 0.000000 14 H 2.110801 3.068184 2.460475 0.000000 15 H 1.072867 3.746257 4.280137 2.446659 0.000000 16 H 1.072677 2.504941 3.757068 3.069965 1.831149 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 0.140765 -1.515870 -0.272402 2 6 0 1.096506 -0.745797 0.347326 3 6 0 1.675920 0.355338 -0.255594 4 1 0 -0.099137 -1.354584 -1.304499 5 1 0 -0.314906 -2.353395 0.213216 6 1 0 1.344777 -0.957981 1.371786 7 1 0 2.432468 0.932902 0.241593 8 1 0 1.528307 0.542049 -1.302621 9 6 0 -0.163936 1.542448 0.278833 10 6 0 -1.088932 0.729476 -0.351108 11 6 0 -1.654444 -0.368289 0.252631 12 1 0 0.029945 1.416769 1.327112 13 1 0 0.230091 2.417849 -0.193699 14 1 0 -1.322944 0.924865 -1.382404 15 1 0 -2.359554 -0.989229 -0.265343 16 1 0 -1.504326 -0.563084 1.296737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6764296 3.7703544 2.4333888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3120408726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.592737112 A.U. after 13 cycles Convg = 0.7882D-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 0.003720419 0.005258156 0.025176939 2 6 -0.004174536 -0.000792832 -0.042221891 3 6 0.017353173 0.008656618 0.027722665 4 1 0.001655869 0.001969250 -0.013891277 5 1 0.000655554 0.000544622 -0.012976924 6 1 -0.000192570 0.000105690 0.000871667 7 1 0.001112312 -0.000445755 -0.000838632 8 1 -0.001724948 0.002046278 -0.006403725 9 6 0.006071817 -0.006638924 -0.022066906 10 6 -0.011912858 -0.002479222 0.048339837 11 6 -0.012573900 -0.003647987 -0.032002528 12 1 -0.001505920 -0.002847468 0.008040459 13 1 -0.000295994 -0.000663335 0.006930418 14 1 0.000220005 -0.000094360 -0.000928562 15 1 -0.000014151 0.000556456 0.004551256 16 1 0.001605728 -0.001527184 0.009697204 ------------------------------------------------------------------- Cartesian Forces: Max 0.048339837 RMS 0.013333306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012410119 RMS 0.004969348 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03949 0.00594 0.00978 0.01251 0.01443 Eigenvalues --- 0.01525 0.01788 0.02054 0.02181 0.02292 Eigenvalues --- 0.02437 0.02738 0.02923 0.03427 0.03668 Eigenvalues --- 0.03874 0.07144 0.09974 0.10748 0.10887 Eigenvalues --- 0.12014 0.12291 0.12314 0.12478 0.15125 Eigenvalues --- 0.15420 0.17394 0.17841 0.28023 0.36224 Eigenvalues --- 0.36676 0.37332 0.38303 0.38887 0.39142 Eigenvalues --- 0.39164 0.39724 0.39847 0.40050 0.45386 Eigenvalues --- 0.46648 0.507411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 D3 R24 D11 1 0.38705 -0.34169 0.26048 -0.23620 0.22602 R6 D4 D15 D12 D7 1 0.22366 0.21985 0.19294 0.19077 0.17044 RFO step: Lambda0=5.463552838D-04 Lambda=-2.66828941D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.02528861 RMS(Int)= 0.00071595 Iteration 2 RMS(Cart)= 0.00053521 RMS(Int)= 0.00050988 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00050988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59830 -0.00266 0.00000 -0.00169 -0.00183 2.59646 R2 2.02544 -0.00179 0.00000 -0.00106 -0.00102 2.02442 R3 2.02201 -0.00173 0.00000 -0.00051 -0.00044 2.02158 R4 4.84003 0.00830 0.00000 0.06208 0.06216 4.90219 R5 4.14681 -0.00491 0.00000 -0.03641 -0.03622 4.11059 R6 4.82861 -0.00062 0.00000 -0.00731 -0.00754 4.82107 R7 4.65821 -0.00013 0.00000 -0.00684 -0.00706 4.65115 R8 2.61284 -0.01142 0.00000 -0.00093 -0.00097 2.61187 R9 2.03194 0.00013 0.00000 -0.00004 -0.00004 2.03190 R10 4.93847 0.00666 0.00000 0.04077 0.04078 4.97926 R11 5.15462 0.01241 0.00000 0.07650 0.07647 5.23109 R12 5.25031 -0.00424 0.00000 -0.02399 -0.02397 5.22634 R13 4.91845 0.00533 0.00000 0.05968 0.05984 4.97829 R14 5.24347 -0.00075 0.00000 -0.00398 -0.00356 5.23991 R15 2.02927 -0.00058 0.00000 0.00134 0.00144 2.03071 R16 2.02907 -0.00033 0.00000 -0.00002 0.00002 2.02910 R17 4.25919 -0.00347 0.00000 -0.08329 -0.08310 4.17609 R18 5.27552 -0.00455 0.00000 -0.03870 -0.03901 5.23651 R19 4.75852 -0.00527 0.00000 -0.05321 -0.05339 4.70513 R20 4.76128 0.00610 0.00000 0.01505 0.01503 4.77632 R21 4.71749 0.00819 0.00000 0.08040 0.08061 4.79809 R22 4.55750 -0.00172 0.00000 -0.00763 -0.00781 4.54969 R23 4.52610 0.00825 0.00000 0.06520 0.06503 4.59113 R24 5.04038 -0.00106 0.00000 -0.06105 -0.06123 4.97915 R25 4.76776 -0.00272 0.00000 -0.03807 -0.03840 4.72936 R26 5.27448 -0.00115 0.00000 -0.00552 -0.00499 5.26949 R27 2.61395 -0.01157 0.00000 -0.00031 -0.00040 2.61355 R28 2.02851 -0.00053 0.00000 -0.00029 -0.00025 2.02826 R29 2.02198 -0.00122 0.00000 0.00074 0.00076 2.02273 R30 2.59753 -0.00419 0.00000 -0.00274 -0.00289 2.59464 R31 2.03223 0.00014 0.00000 -0.00002 -0.00002 2.03221 R32 2.02743 -0.00003 0.00000 0.00079 0.00090 2.02833 R33 2.02707 -0.00086 0.00000 -0.00050 -0.00048 2.02659 A1 2.10056 -0.00263 0.00000 -0.00590 -0.00698 2.09358 A2 2.12921 0.00137 0.00000 -0.00124 -0.00219 2.12702 A3 2.04822 0.00018 0.00000 -0.00061 -0.00151 2.04671 A4 2.14216 -0.00188 0.00000 -0.00973 -0.01030 2.13187 A5 2.07078 0.00080 0.00000 0.00271 0.00255 2.07333 A6 2.06673 0.00064 0.00000 0.00346 0.00329 2.07003 A7 2.11961 -0.00151 0.00000 -0.00516 -0.00625 2.11336 A8 2.10144 0.00099 0.00000 -0.00553 -0.00703 2.09441 A9 2.04295 -0.00129 0.00000 -0.00605 -0.00715 2.03581 A10 2.09059 -0.00150 0.00000 -0.00671 -0.00798 2.08261 A11 2.12467 0.00029 0.00000 -0.00447 -0.00559 2.11908 A12 2.04941 -0.00024 0.00000 -0.00499 -0.00616 2.04325 A13 2.14656 -0.00222 0.00000 -0.00882 -0.00950 2.13705 A14 2.06628 0.00119 0.00000 0.00286 0.00277 2.06905 A15 2.06779 0.00063 0.00000 0.00297 0.00286 2.07065 A16 2.11830 -0.00057 0.00000 -0.00255 -0.00346 2.11484 A17 2.11178 -0.00010 0.00000 -0.00429 -0.00552 2.10626 A18 2.04520 -0.00088 0.00000 -0.00292 -0.00381 2.04139 D1 0.13545 0.00971 0.00000 0.07900 0.07878 0.21423 D2 -3.09765 0.00411 0.00000 0.03299 0.03301 -3.06464 D3 -3.11847 -0.00188 0.00000 -0.00450 -0.00468 -3.12315 D4 -0.06838 -0.00747 0.00000 -0.05051 -0.05045 -0.11883 D5 -3.12389 -0.00139 0.00000 0.00148 0.00158 -3.12231 D6 -0.19766 -0.01153 0.00000 -0.09210 -0.09169 -0.28935 D7 0.10900 0.00419 0.00000 0.04743 0.04730 0.15630 D8 3.03524 -0.00595 0.00000 -0.04616 -0.04597 2.98927 D9 -0.16109 -0.01011 0.00000 -0.08229 -0.08205 -0.24314 D10 3.05857 -0.00391 0.00000 -0.03678 -0.03672 3.02185 D11 -3.09178 -0.00193 0.00000 0.00924 0.00920 -3.08257 D12 0.12788 0.00427 0.00000 0.05476 0.05454 0.18242 D13 -3.12646 -0.00127 0.00000 0.00106 0.00089 -3.12557 D14 0.15371 0.01230 0.00000 0.08644 0.08610 0.23982 D15 -0.06299 -0.00745 0.00000 -0.04450 -0.04449 -0.10749 D16 -3.06601 0.00612 0.00000 0.04088 0.04072 -3.02529 Item Value Threshold Converged? Maximum Force 0.012410 0.000450 NO RMS Force 0.004969 0.000300 NO Maximum Displacement 0.084421 0.001800 NO RMS Displacement 0.025404 0.001200 NO Predicted change in Energy=-9.466682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787871 0.796463 -1.841686 2 6 0 -0.514633 1.232410 -1.877482 3 6 0 -1.583381 0.369872 -1.722174 4 1 0 1.002412 -0.252108 -1.887586 5 1 0 1.612118 1.470393 -1.945832 6 1 0 -0.706224 2.290140 -1.902676 7 1 0 -2.595889 0.726604 -1.770649 8 1 0 -1.439851 -0.688378 -1.833755 9 6 0 -1.270080 0.289028 0.463901 10 6 0 0.045255 -0.138364 0.461382 11 6 0 1.100586 0.726796 0.309822 12 1 0 -1.482503 1.335692 0.570502 13 1 0 -2.077647 -0.391961 0.636566 14 1 0 0.242121 -1.195577 0.466685 15 1 0 2.113153 0.370989 0.296358 16 1 0 0.958413 1.785419 0.405712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373989 0.000000 3 C 2.412281 1.382142 0.000000 4 H 1.071278 2.122574 2.664684 0.000000 5 H 1.069772 2.141116 3.387091 1.828154 0.000000 6 H 2.113554 1.075237 2.118824 3.063118 2.459381 7 H 3.385226 2.144500 1.074607 3.730860 4.276826 8 H 2.677230 2.132455 1.073752 2.481507 3.739969 9 C 3.131834 2.634909 2.209891 3.314595 3.938210 10 C 2.594128 2.768172 2.771042 2.539042 3.292087 11 C 2.175231 2.765660 3.385274 2.407591 2.429522 12 H 3.356190 2.634400 2.489849 3.839024 3.990834 13 H 3.970551 3.376690 2.527517 3.984679 4.873552 14 H 3.097522 3.458745 3.251798 2.647785 3.847665 15 H 2.551203 3.517511 4.211750 2.528163 2.546987 16 H 2.461284 2.772843 3.604496 3.068008 2.460961 6 7 8 9 10 6 H 0.000000 7 H 2.456198 0.000000 8 H 3.068310 1.828272 0.000000 9 C 3.150090 2.634855 2.502672 0.000000 10 C 3.471472 3.564516 2.788495 1.383031 0.000000 11 C 3.256340 4.241732 3.612680 2.415665 1.373024 12 H 2.762280 2.663007 3.143108 1.073309 2.125745 13 H 3.939824 2.704524 2.568488 1.070385 2.145161 14 H 4.320121 4.093256 2.894531 2.119153 1.075399 15 H 4.058051 5.155003 4.275918 3.388370 2.136089 16 H 2.890400 4.300081 4.109325 2.684912 2.130234 11 12 13 14 15 11 C 0.000000 12 H 2.666656 0.000000 13 H 3.385195 1.828482 0.000000 14 H 2.111181 3.064706 2.460891 0.000000 15 H 1.073346 3.732901 4.273247 2.446201 0.000000 16 H 1.072423 2.487464 3.743252 3.066452 1.829207 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 0.250625 -1.510758 -0.273499 2 6 0 1.163360 -0.683940 0.335708 3 6 0 1.607678 0.483531 -0.255822 4 1 0 0.008339 -1.370273 -1.307520 5 1 0 -0.102767 -2.404890 0.195600 6 1 0 1.446399 -0.885518 1.353248 7 1 0 2.335309 1.108790 0.228312 8 1 0 1.459146 0.642943 -1.307235 9 6 0 -0.265374 1.529157 0.275175 10 6 0 -1.155952 0.667928 -0.339586 11 6 0 -1.594253 -0.488072 0.257701 12 1 0 -0.070875 1.422573 1.325319 13 1 0 0.024346 2.452299 -0.182641 14 1 0 -1.427138 0.853922 -1.363474 15 1 0 -2.274670 -1.149281 -0.244204 16 1 0 -1.434592 -0.657648 1.304527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6450307 3.8157036 2.4371420 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4993021597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602108764 A.U. after 13 cycles Convg = 0.9835D-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 0.002954465 0.004036134 0.020621716 2 6 -0.001861827 0.000302001 -0.033378319 3 6 0.012261218 0.005415538 0.023885529 4 1 0.002087152 0.001489726 -0.011785819 5 1 0.000953489 0.000524835 -0.010052558 6 1 -0.000147748 0.000104613 0.000809987 7 1 0.001204528 -0.000677077 -0.000032342 8 1 -0.001929216 0.001761628 -0.004721218 9 6 0.002793620 -0.004191055 -0.020065428 10 6 -0.008361390 -0.002396792 0.038276387 11 6 -0.009282978 -0.002838558 -0.025160662 12 1 -0.001856648 -0.002467473 0.006812734 13 1 -0.000594006 -0.000556445 0.004989337 14 1 0.000119363 -0.000097976 -0.000854358 15 1 -0.000140439 0.000778869 0.003238523 16 1 0.001800417 -0.001187967 0.007416491 ------------------------------------------------------------------- Cartesian Forces: Max 0.038276387 RMS 0.010652281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009564724 RMS 0.003747847 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03962 0.00663 0.00978 0.01249 0.01428 Eigenvalues --- 0.01501 0.01802 0.02130 0.02178 0.02285 Eigenvalues --- 0.02444 0.02738 0.02987 0.03430 0.03664 Eigenvalues --- 0.03873 0.07097 0.09846 0.10662 0.10828 Eigenvalues --- 0.11936 0.12183 0.12208 0.12387 0.15082 Eigenvalues --- 0.15379 0.17355 0.17831 0.27983 0.36191 Eigenvalues --- 0.36635 0.37302 0.38272 0.38780 0.39132 Eigenvalues --- 0.39144 0.39678 0.39831 0.40046 0.45346 Eigenvalues --- 0.46544 0.507981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 D3 R24 D11 1 0.38405 -0.34604 0.25870 -0.23910 0.22370 R6 D4 D12 D15 D7 1 0.22199 0.21605 0.19109 0.18871 0.17059 RFO step: Lambda0=1.210243389D-04 Lambda=-1.95204045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.02387815 RMS(Int)= 0.00067553 Iteration 2 RMS(Cart)= 0.00048908 RMS(Int)= 0.00048809 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00048809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59646 -0.00124 0.00000 0.00287 0.00280 2.59926 R2 2.02442 -0.00109 0.00000 -0.00039 -0.00035 2.02407 R3 2.02158 -0.00079 0.00000 0.00080 0.00084 2.02241 R4 4.90219 0.00653 0.00000 0.05501 0.05508 4.95727 R5 4.11059 -0.00418 0.00000 -0.05073 -0.05050 4.06009 R6 4.82107 -0.00083 0.00000 -0.02093 -0.02108 4.80000 R7 4.65115 -0.00042 0.00000 -0.01458 -0.01481 4.63634 R8 2.61187 -0.00644 0.00000 0.00048 0.00052 2.61239 R9 2.03190 0.00011 0.00000 0.00001 0.00001 2.03192 R10 4.97926 0.00513 0.00000 0.03698 0.03687 5.01612 R11 5.23109 0.00917 0.00000 0.06777 0.06765 5.29874 R12 5.22634 -0.00325 0.00000 -0.03133 -0.03142 5.19492 R13 4.97829 0.00489 0.00000 0.06358 0.06370 5.04200 R14 5.23991 -0.00027 0.00000 -0.00130 -0.00091 5.23901 R15 2.03071 -0.00023 0.00000 0.00117 0.00121 2.03192 R16 2.02910 -0.00019 0.00000 0.00013 0.00020 2.02929 R17 4.17609 -0.00379 0.00000 -0.07891 -0.07872 4.09737 R18 5.23651 -0.00352 0.00000 -0.03842 -0.03871 5.19780 R19 4.70513 -0.00436 0.00000 -0.04816 -0.04829 4.65685 R20 4.77632 0.00395 0.00000 0.00174 0.00185 4.77816 R21 4.79809 0.00725 0.00000 0.09085 0.09099 4.88908 R22 4.54969 -0.00140 0.00000 -0.00967 -0.00979 4.53990 R23 4.59113 0.00636 0.00000 0.05514 0.05507 4.64620 R24 4.97915 -0.00199 0.00000 -0.06503 -0.06511 4.91405 R25 4.72936 -0.00256 0.00000 -0.03878 -0.03910 4.69027 R26 5.26949 -0.00052 0.00000 -0.00346 -0.00305 5.26644 R27 2.61355 -0.00665 0.00000 0.00063 0.00061 2.61416 R28 2.02826 -0.00034 0.00000 -0.00013 -0.00009 2.02817 R29 2.02273 -0.00033 0.00000 0.00213 0.00207 2.02481 R30 2.59464 -0.00204 0.00000 0.00203 0.00194 2.59658 R31 2.03221 0.00011 0.00000 -0.00004 -0.00004 2.03217 R32 2.02833 0.00001 0.00000 0.00092 0.00100 2.02933 R33 2.02659 -0.00050 0.00000 0.00005 0.00007 2.02666 A1 2.09358 -0.00188 0.00000 -0.00540 -0.00671 2.08687 A2 2.12702 0.00066 0.00000 -0.00578 -0.00699 2.12003 A3 2.04671 -0.00029 0.00000 -0.00416 -0.00538 2.04132 A4 2.13187 -0.00146 0.00000 -0.00775 -0.00835 2.12351 A5 2.07333 0.00051 0.00000 0.00035 0.00018 2.07351 A6 2.07003 0.00043 0.00000 0.00194 0.00176 2.07178 A7 2.11336 -0.00123 0.00000 -0.00759 -0.00841 2.10496 A8 2.09441 0.00040 0.00000 -0.00465 -0.00579 2.08862 A9 2.03581 -0.00125 0.00000 -0.00879 -0.00964 2.02617 A10 2.08261 -0.00108 0.00000 -0.00398 -0.00493 2.07768 A11 2.11908 -0.00007 0.00000 -0.00741 -0.00819 2.11089 A12 2.04325 -0.00056 0.00000 -0.00879 -0.00968 2.03357 A13 2.13705 -0.00164 0.00000 -0.00810 -0.00880 2.12825 A14 2.06905 0.00074 0.00000 0.00155 0.00138 2.07043 A15 2.07065 0.00038 0.00000 0.00131 0.00110 2.07175 A16 2.11484 -0.00056 0.00000 -0.00483 -0.00587 2.10897 A17 2.10626 -0.00035 0.00000 -0.00578 -0.00710 2.09915 A18 2.04139 -0.00103 0.00000 -0.00618 -0.00723 2.03416 D1 0.21423 0.00776 0.00000 0.08460 0.08437 0.29860 D2 -3.06464 0.00337 0.00000 0.03796 0.03786 -3.02678 D3 -3.12315 -0.00148 0.00000 -0.00940 -0.00938 -3.13253 D4 -0.11883 -0.00587 0.00000 -0.05605 -0.05589 -0.17472 D5 -3.12231 -0.00083 0.00000 -0.00481 -0.00485 -3.12716 D6 -0.28935 -0.00894 0.00000 -0.08612 -0.08585 -0.37520 D7 0.15630 0.00355 0.00000 0.04187 0.04174 0.19804 D8 2.98927 -0.00456 0.00000 -0.03944 -0.03926 2.95000 D9 -0.24314 -0.00797 0.00000 -0.08360 -0.08341 -0.32655 D10 3.02185 -0.00310 0.00000 -0.03371 -0.03362 2.98823 D11 -3.08257 -0.00129 0.00000 -0.00444 -0.00461 -3.08718 D12 0.18242 0.00358 0.00000 0.04545 0.04518 0.22761 D13 -3.12557 -0.00094 0.00000 -0.00052 -0.00054 -3.12610 D14 0.23982 0.00956 0.00000 0.08975 0.08942 0.32924 D15 -0.10749 -0.00580 0.00000 -0.05043 -0.05035 -0.15783 D16 -3.02529 0.00471 0.00000 0.03984 0.03961 -2.98567 Item Value Threshold Converged? Maximum Force 0.009565 0.000450 NO RMS Force 0.003748 0.000300 NO Maximum Displacement 0.080519 0.001800 NO RMS Displacement 0.023960 0.001200 NO Predicted change in Energy=-7.392806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799620 0.806081 -1.839668 2 6 0 -0.504396 1.240177 -1.894676 3 6 0 -1.565613 0.377569 -1.692686 4 1 0 1.011516 -0.241332 -1.912211 5 1 0 1.618977 1.478302 -1.988441 6 1 0 -0.697471 2.297401 -1.928578 7 1 0 -2.578768 0.732639 -1.752669 8 1 0 -1.426202 -0.678180 -1.830975 9 6 0 -1.280898 0.278749 0.454502 10 6 0 0.035106 -0.146765 0.481790 11 6 0 1.083513 0.720073 0.288264 12 1 0 -1.493587 1.322980 0.581906 13 1 0 -2.084081 -0.401116 0.656382 14 1 0 0.234739 -1.203330 0.497678 15 1 0 2.097988 0.368033 0.299071 16 1 0 0.941280 1.776137 0.409401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375472 0.000000 3 C 2.408226 1.382416 0.000000 4 H 1.071091 2.119709 2.659478 0.000000 5 H 1.070215 2.138740 3.382410 1.825366 0.000000 6 H 2.114999 1.075244 2.120158 3.060404 2.457730 7 H 3.380306 2.140276 1.075247 3.723468 4.269972 8 H 2.675330 2.129290 1.073855 2.477883 3.734745 9 C 3.141632 2.654418 2.168235 3.335713 3.976955 10 C 2.623273 2.803972 2.750558 2.587191 3.354329 11 C 2.148509 2.749034 3.325559 2.402410 2.458661 12 H 3.374908 2.668110 2.464297 3.865648 4.039661 13 H 4.000415 3.420109 2.528494 4.025658 4.923407 14 H 3.133690 3.498629 3.246260 2.708577 3.909994 15 H 2.540050 3.513625 4.170031 2.538015 2.587442 16 H 2.453444 2.772363 3.557987 3.076523 2.509506 6 7 8 9 10 6 H 0.000000 7 H 2.453304 0.000000 8 H 3.065070 1.823445 0.000000 9 C 3.177171 2.600401 2.481982 0.000000 10 C 3.510056 3.549436 2.786881 1.383356 0.000000 11 C 3.251809 4.192597 3.570008 2.410984 1.374052 12 H 2.808172 2.641280 3.135471 1.073259 2.122987 13 H 3.985812 2.708070 2.587763 1.071482 2.141526 14 H 4.360144 4.089971 2.908116 2.120278 1.075377 15 H 4.061954 5.120021 4.248715 3.383637 2.133983 16 H 2.902304 4.260771 4.080187 2.679977 2.126956 11 12 13 14 15 11 C 0.000000 12 H 2.662925 0.000000 13 H 3.380271 1.823934 0.000000 14 H 2.112759 3.062098 2.458793 0.000000 15 H 1.073875 3.727107 4.267196 2.445470 0.000000 16 H 1.072462 2.482677 3.735537 3.063367 1.825624 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 0.381259 -1.491895 -0.272083 2 6 0 1.234982 -0.592676 0.323304 3 6 0 1.521153 0.629410 -0.256080 4 1 0 0.140315 -1.384298 -1.310160 5 1 0 0.155572 -2.433730 0.183299 6 1 0 1.553033 -0.771848 1.334684 7 1 0 2.201452 1.314049 0.217863 8 1 0 1.372739 0.765361 -1.310904 9 6 0 -0.391429 1.504456 0.270766 10 6 0 -1.228028 0.579032 -0.327036 11 6 0 -1.513096 -0.629698 0.260950 12 1 0 -0.194921 1.425958 1.322958 13 1 0 -0.219086 2.462095 -0.177899 14 1 0 -1.535102 0.743658 -1.344405 15 1 0 -2.153876 -1.340967 -0.225573 16 1 0 -1.349176 -0.772051 1.311207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6196217 3.8603008 2.4408394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6725066172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.609415717 A.U. after 14 cycles Convg = 0.4330D-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 0.001854316 0.002765479 0.016109214 2 6 -0.000475270 0.000547825 -0.024760247 3 6 0.008146369 0.003205215 0.018974685 4 1 0.002249235 0.001066086 -0.009496980 5 1 0.001122165 0.000411916 -0.007024079 6 1 -0.000137632 0.000103589 0.000678976 7 1 0.001121421 -0.000783434 0.000521575 8 1 -0.001799571 0.001448461 -0.003177042 9 6 0.001029652 -0.002490633 -0.016655540 10 6 -0.005749884 -0.001872004 0.028485044 11 6 -0.006541385 -0.001948444 -0.018888249 12 1 -0.001842182 -0.001992242 0.005472986 13 1 -0.000640362 -0.000330079 0.003089432 14 1 0.000035930 -0.000115816 -0.000673626 15 1 -0.000188337 0.000861387 0.002057284 16 1 0.001815534 -0.000877306 0.005286568 ------------------------------------------------------------------- Cartesian Forces: Max 0.028485044 RMS 0.008045368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006971349 RMS 0.002706055 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03951 0.00717 0.00977 0.01248 0.01409 Eigenvalues --- 0.01495 0.01791 0.02167 0.02195 0.02279 Eigenvalues --- 0.02459 0.02739 0.03027 0.03442 0.03677 Eigenvalues --- 0.03870 0.06988 0.09667 0.10532 0.10753 Eigenvalues --- 0.11832 0.12031 0.12102 0.12278 0.15023 Eigenvalues --- 0.15320 0.17306 0.17818 0.27925 0.36148 Eigenvalues --- 0.36575 0.37262 0.38233 0.38652 0.39093 Eigenvalues --- 0.39141 0.39621 0.39811 0.40039 0.45293 Eigenvalues --- 0.46416 0.507961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 D3 R24 D11 1 0.38208 -0.34935 0.25683 -0.24101 0.22119 R6 D4 D12 D15 D7 1 0.22039 0.21261 0.19047 0.18478 0.16974 RFO step: Lambda0=1.884116545D-05 Lambda=-1.29018749D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.02238160 RMS(Int)= 0.00062737 Iteration 2 RMS(Cart)= 0.00045137 RMS(Int)= 0.00045721 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00045721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59926 -0.00037 0.00000 0.00580 0.00579 2.60506 R2 2.02407 -0.00056 0.00000 0.00041 0.00044 2.02451 R3 2.02241 -0.00002 0.00000 0.00222 0.00221 2.02462 R4 4.95727 0.00471 0.00000 0.04695 0.04695 5.00421 R5 4.06009 -0.00339 0.00000 -0.06055 -0.06030 3.99980 R6 4.80000 -0.00095 0.00000 -0.03275 -0.03281 4.76719 R7 4.63634 -0.00057 0.00000 -0.02104 -0.02128 4.61505 R8 2.61239 -0.00327 0.00000 0.00166 0.00175 2.61414 R9 2.03192 0.00011 0.00000 0.00010 0.00010 2.03202 R10 5.01612 0.00363 0.00000 0.03038 0.03019 5.04631 R11 5.29874 0.00632 0.00000 0.05795 0.05779 5.35652 R12 5.19492 -0.00239 0.00000 -0.03687 -0.03702 5.15790 R13 5.04200 0.00408 0.00000 0.06609 0.06619 5.10819 R14 5.23901 0.00007 0.00000 0.00097 0.00131 5.24031 R15 2.03192 -0.00005 0.00000 0.00084 0.00085 2.03278 R16 2.02929 -0.00013 0.00000 0.00019 0.00026 2.02955 R17 4.09737 -0.00345 0.00000 -0.07689 -0.07668 4.02069 R18 5.19780 -0.00255 0.00000 -0.03871 -0.03897 5.15883 R19 4.65685 -0.00330 0.00000 -0.04282 -0.04292 4.61393 R20 4.77816 0.00219 0.00000 -0.01524 -0.01506 4.76310 R21 4.88908 0.00600 0.00000 0.10017 0.10025 4.98934 R22 4.53990 -0.00097 0.00000 -0.00777 -0.00787 4.53203 R23 4.64620 0.00433 0.00000 0.03739 0.03742 4.68362 R24 4.91405 -0.00225 0.00000 -0.07152 -0.07154 4.84250 R25 4.69027 -0.00222 0.00000 -0.04143 -0.04174 4.64853 R26 5.26644 -0.00012 0.00000 -0.00300 -0.00267 5.26377 R27 2.61416 -0.00350 0.00000 0.00134 0.00136 2.61553 R28 2.02817 -0.00022 0.00000 0.00005 0.00008 2.02824 R29 2.02481 0.00012 0.00000 0.00274 0.00264 2.02745 R30 2.59658 -0.00059 0.00000 0.00558 0.00558 2.60216 R31 2.03217 0.00011 0.00000 0.00002 0.00002 2.03218 R32 2.02933 0.00008 0.00000 0.00102 0.00106 2.03039 R33 2.02666 -0.00025 0.00000 0.00055 0.00059 2.02725 A1 2.08687 -0.00120 0.00000 -0.00449 -0.00582 2.08105 A2 2.12003 0.00020 0.00000 -0.00950 -0.01073 2.10931 A3 2.04132 -0.00066 0.00000 -0.00936 -0.01070 2.03062 A4 2.12351 -0.00102 0.00000 -0.00631 -0.00697 2.11655 A5 2.07351 0.00030 0.00000 -0.00146 -0.00165 2.07186 A6 2.07178 0.00020 0.00000 0.00014 -0.00006 2.07172 A7 2.10496 -0.00087 0.00000 -0.00824 -0.00881 2.09615 A8 2.08862 0.00005 0.00000 -0.00377 -0.00461 2.08401 A9 2.02617 -0.00111 0.00000 -0.01061 -0.01122 2.01495 A10 2.07768 -0.00073 0.00000 -0.00181 -0.00250 2.07518 A11 2.11089 -0.00018 0.00000 -0.00852 -0.00903 2.10186 A12 2.03357 -0.00071 0.00000 -0.01154 -0.01220 2.02137 A13 2.12825 -0.00113 0.00000 -0.00757 -0.00832 2.11993 A14 2.07043 0.00038 0.00000 0.00010 -0.00014 2.07030 A15 2.07175 0.00020 0.00000 -0.00043 -0.00070 2.07106 A16 2.10897 -0.00051 0.00000 -0.00709 -0.00812 2.10086 A17 2.09915 -0.00039 0.00000 -0.00639 -0.00766 2.09150 A18 2.03416 -0.00108 0.00000 -0.01001 -0.01109 2.02307 D1 0.29860 0.00586 0.00000 0.08942 0.08918 0.38778 D2 -3.02678 0.00256 0.00000 0.04110 0.04092 -2.98586 D3 -3.13253 -0.00097 0.00000 -0.00654 -0.00634 -3.13887 D4 -0.17472 -0.00427 0.00000 -0.05486 -0.05460 -0.22932 D5 -3.12716 -0.00056 0.00000 -0.01129 -0.01138 -3.13854 D6 -0.37520 -0.00648 0.00000 -0.08017 -0.08000 -0.45520 D7 0.19804 0.00273 0.00000 0.03714 0.03703 0.23507 D8 2.95000 -0.00320 0.00000 -0.03173 -0.03158 2.91842 D9 -0.32655 -0.00598 0.00000 -0.08530 -0.08515 -0.41171 D10 2.98823 -0.00233 0.00000 -0.03210 -0.03198 2.95625 D11 -3.08718 -0.00099 0.00000 -0.01737 -0.01760 -3.10478 D12 0.22761 0.00266 0.00000 0.03583 0.03556 0.26317 D13 -3.12610 -0.00061 0.00000 0.00074 0.00085 -3.12526 D14 0.32924 0.00697 0.00000 0.09018 0.08989 0.41913 D15 -0.15783 -0.00424 0.00000 -0.05244 -0.05229 -0.21012 D16 -2.98567 0.00333 0.00000 0.03700 0.03675 -2.94892 Item Value Threshold Converged? Maximum Force 0.006971 0.000450 NO RMS Force 0.002706 0.000300 NO Maximum Displacement 0.067128 0.001800 NO RMS Displacement 0.022445 0.001200 NO Predicted change in Energy=-5.249643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813060 0.814011 -1.834505 2 6 0 -0.494422 1.244314 -1.909982 3 6 0 -1.548986 0.383501 -1.663942 4 1 0 1.027044 -0.230459 -1.939501 5 1 0 1.624830 1.487061 -2.023963 6 1 0 -0.688930 2.301130 -1.949632 7 1 0 -2.562165 0.738631 -1.730872 8 1 0 -1.417831 -0.670351 -1.824106 9 6 0 -1.292268 0.270794 0.445160 10 6 0 0.024515 -0.151755 0.501734 11 6 0 1.068175 0.714586 0.264311 12 1 0 -1.510024 1.311148 0.594221 13 1 0 -2.091392 -0.410137 0.666075 14 1 0 0.226024 -1.207823 0.525605 15 1 0 2.083348 0.364317 0.298121 16 1 0 0.930744 1.768450 0.410367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378538 0.000000 3 C 2.407009 1.383344 0.000000 4 H 1.071323 2.119124 2.662482 0.000000 5 H 1.071382 2.136152 3.379433 1.820538 0.000000 6 H 2.116779 1.075298 2.120994 3.058368 2.453919 7 H 3.377657 2.136202 1.075699 3.723585 4.263446 8 H 2.679611 2.127441 1.073992 2.486812 3.735259 9 C 3.150296 2.670392 2.127656 3.364086 4.010652 10 C 2.648116 2.834551 2.729937 2.640243 3.409673 11 C 2.116601 2.729445 3.267615 2.398247 2.478463 12 H 3.397437 2.703136 2.441587 3.902950 4.088171 13 H 4.023342 3.453055 2.520525 4.067672 4.964471 14 H 3.162680 3.530453 3.236833 2.770130 3.964764 15 H 2.522687 3.506424 4.128427 2.544895 2.619707 16 H 2.442182 2.773055 3.517087 3.086550 2.546938 6 7 8 9 10 6 H 0.000000 7 H 2.449136 0.000000 8 H 3.062149 1.817532 0.000000 9 C 3.197078 2.562542 2.459896 0.000000 10 C 3.540458 3.531038 2.785468 1.384076 0.000000 11 C 3.241309 4.142547 3.529838 2.408599 1.377004 12 H 2.850517 2.615498 3.127801 1.073299 2.122133 13 H 4.019924 2.699379 2.592758 1.072879 2.137950 14 H 4.390523 4.080976 2.917580 2.120847 1.075386 15 H 4.060685 5.083081 4.222871 3.380111 2.132271 16 H 2.911475 4.224434 4.056651 2.680665 2.125273 11 12 13 14 15 11 C 0.000000 12 H 2.666802 0.000000 13 H 3.377762 1.818233 0.000000 14 H 2.114982 3.060030 2.454883 0.000000 15 H 1.074434 3.727799 4.261880 2.443978 0.000000 16 H 1.072776 2.490035 3.734291 3.060737 1.820078 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 0.542017 -1.449239 -0.268868 2 6 0 1.308240 -0.460492 0.310483 3 6 0 1.404761 0.797805 -0.256099 4 1 0 0.309314 -1.386757 -1.312744 5 1 0 0.470000 -2.420768 0.177007 6 1 0 1.658682 -0.601785 1.317207 7 1 0 2.010393 1.554536 0.210479 8 1 0 1.256030 0.912801 -1.313508 9 6 0 -0.549697 1.457075 0.265797 10 6 0 -1.302372 0.450429 -0.313696 11 6 0 -1.400026 -0.796428 0.262456 12 1 0 -0.353947 1.416819 1.320326 13 1 0 -0.512266 2.432484 -0.179451 14 1 0 -1.642371 0.579044 -1.325780 15 1 0 -1.977116 -1.569625 -0.210346 16 1 0 -1.236255 -0.911655 1.316378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6027501 3.9041268 2.4456420 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8724947509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614594301 A.U. after 14 cycles Convg = 0.3134D-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 0.000850276 0.001556698 0.011611195 2 6 0.000121484 0.000376107 -0.016511087 3 6 0.004745816 0.001720844 0.013433776 4 1 0.002062351 0.000660321 -0.006997078 5 1 0.001091977 0.000274384 -0.004126604 6 1 -0.000134677 0.000101654 0.000479773 7 1 0.000901925 -0.000722904 0.000726801 8 1 -0.001398955 0.001092878 -0.001844934 9 6 0.000169171 -0.001292558 -0.012292072 10 6 -0.003732164 -0.001206942 0.019048538 11 6 -0.004020446 -0.001049426 -0.013071575 12 1 -0.001541016 -0.001428333 0.003993532 13 1 -0.000509997 -0.000131018 0.001514603 14 1 -0.000016571 -0.000132150 -0.000416514 15 1 -0.000145187 0.000774931 0.001092001 16 1 0.001556013 -0.000594487 0.003359644 ------------------------------------------------------------------- Cartesian Forces: Max 0.019048538 RMS 0.005506571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004561553 RMS 0.001783050 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03929 0.00756 0.00976 0.01246 0.01393 Eigenvalues --- 0.01499 0.01770 0.02166 0.02216 0.02274 Eigenvalues --- 0.02473 0.02736 0.03033 0.03449 0.03732 Eigenvalues --- 0.03865 0.06835 0.09444 0.10358 0.10665 Eigenvalues --- 0.11705 0.11874 0.11981 0.12173 0.14946 Eigenvalues --- 0.15240 0.17251 0.17803 0.27855 0.36099 Eigenvalues --- 0.36500 0.37211 0.38191 0.38516 0.39043 Eigenvalues --- 0.39139 0.39566 0.39785 0.40026 0.45227 Eigenvalues --- 0.46278 0.507531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 D3 R24 R6 1 0.38145 -0.35126 0.25487 -0.24145 0.21926 D11 D4 D12 D15 D7 1 0.21867 0.20982 0.18885 0.18141 0.16803 RFO step: Lambda0=2.349880532D-06 Lambda=-7.16591001D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.02100622 RMS(Int)= 0.00056166 Iteration 2 RMS(Cart)= 0.00041378 RMS(Int)= 0.00040029 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00040029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60506 0.00018 0.00000 0.00752 0.00756 2.61262 R2 2.02451 -0.00017 0.00000 0.00132 0.00135 2.02586 R3 2.02462 0.00048 0.00000 0.00335 0.00328 2.02790 R4 5.00421 0.00295 0.00000 0.03609 0.03597 5.04018 R5 3.99980 -0.00255 0.00000 -0.06768 -0.06743 3.93236 R6 4.76719 -0.00089 0.00000 -0.04299 -0.04299 4.72420 R7 4.61505 -0.00061 0.00000 -0.02831 -0.02853 4.58652 R8 2.61414 -0.00133 0.00000 0.00286 0.00298 2.61712 R9 2.03202 0.00011 0.00000 0.00023 0.00023 2.03225 R10 5.04631 0.00221 0.00000 0.01985 0.01963 5.06593 R11 5.35652 0.00384 0.00000 0.04627 0.04609 5.40261 R12 5.15790 -0.00156 0.00000 -0.04031 -0.04049 5.11741 R13 5.10819 0.00301 0.00000 0.06524 0.06534 5.17353 R14 5.24031 0.00028 0.00000 0.00206 0.00232 5.24264 R15 2.03278 0.00001 0.00000 0.00038 0.00038 2.03316 R16 2.02955 -0.00012 0.00000 0.00016 0.00022 2.02977 R17 4.02069 -0.00268 0.00000 -0.07759 -0.07737 3.94331 R18 5.15883 -0.00163 0.00000 -0.03956 -0.03977 5.11906 R19 4.61393 -0.00221 0.00000 -0.03813 -0.03823 4.57570 R20 4.76310 0.00091 0.00000 -0.03457 -0.03435 4.72875 R21 4.98934 0.00446 0.00000 0.10663 0.10671 5.09605 R22 4.53203 -0.00053 0.00000 -0.00371 -0.00383 4.52820 R23 4.68362 0.00236 0.00000 0.01080 0.01093 4.69455 R24 4.84250 -0.00197 0.00000 -0.07841 -0.07841 4.76409 R25 4.64853 -0.00173 0.00000 -0.04661 -0.04686 4.60167 R26 5.26377 0.00010 0.00000 -0.00478 -0.00451 5.25926 R27 2.61553 -0.00153 0.00000 0.00220 0.00223 2.61776 R28 2.02824 -0.00012 0.00000 0.00033 0.00035 2.02859 R29 2.02745 0.00027 0.00000 0.00270 0.00258 2.03002 R30 2.60216 0.00033 0.00000 0.00818 0.00825 2.61041 R31 2.03218 0.00012 0.00000 0.00016 0.00016 2.03234 R32 2.03039 0.00014 0.00000 0.00107 0.00108 2.03146 R33 2.02725 -0.00009 0.00000 0.00095 0.00100 2.02825 A1 2.08105 -0.00063 0.00000 -0.00320 -0.00437 2.07668 A2 2.10931 0.00000 0.00000 -0.01162 -0.01263 2.09667 A3 2.03062 -0.00082 0.00000 -0.01457 -0.01578 2.01485 A4 2.11655 -0.00061 0.00000 -0.00537 -0.00607 2.11048 A5 2.07186 0.00016 0.00000 -0.00279 -0.00299 2.06887 A6 2.07172 0.00000 0.00000 -0.00188 -0.00211 2.06961 A7 2.09615 -0.00050 0.00000 -0.00786 -0.00823 2.08792 A8 2.08401 -0.00012 0.00000 -0.00302 -0.00362 2.08040 A9 2.01495 -0.00084 0.00000 -0.01125 -0.01167 2.00328 A10 2.07518 -0.00042 0.00000 -0.00022 -0.00074 2.07444 A11 2.10186 -0.00018 0.00000 -0.00889 -0.00921 2.09265 A12 2.02137 -0.00066 0.00000 -0.01307 -0.01355 2.00782 A13 2.11993 -0.00067 0.00000 -0.00699 -0.00777 2.11216 A14 2.07030 0.00012 0.00000 -0.00147 -0.00174 2.06856 A15 2.07106 0.00006 0.00000 -0.00218 -0.00248 2.06858 A16 2.10086 -0.00036 0.00000 -0.00869 -0.00957 2.09129 A17 2.09150 -0.00032 0.00000 -0.00642 -0.00751 2.08399 A18 2.02307 -0.00096 0.00000 -0.01321 -0.01418 2.00889 D1 0.38778 0.00403 0.00000 0.09373 0.09351 0.48129 D2 -2.98586 0.00176 0.00000 0.04376 0.04355 -2.94231 D3 -3.13887 -0.00047 0.00000 0.00338 0.00370 -3.13517 D4 -0.22932 -0.00273 0.00000 -0.04659 -0.04627 -0.27559 D5 -3.13854 -0.00039 0.00000 -0.01645 -0.01654 3.12811 D6 -0.45520 -0.00421 0.00000 -0.07360 -0.07349 -0.52868 D7 0.23507 0.00186 0.00000 0.03364 0.03357 0.26864 D8 2.91842 -0.00196 0.00000 -0.02352 -0.02338 2.89503 D9 -0.41171 -0.00408 0.00000 -0.08669 -0.08658 -0.49829 D10 2.95625 -0.00161 0.00000 -0.03223 -0.03211 2.92414 D11 -3.10478 -0.00076 0.00000 -0.02804 -0.02830 -3.13308 D12 0.26317 0.00170 0.00000 0.02642 0.02618 0.28935 D13 -3.12526 -0.00032 0.00000 0.00422 0.00440 -3.12085 D14 0.41913 0.00456 0.00000 0.08765 0.08739 0.50652 D15 -0.21012 -0.00278 0.00000 -0.05018 -0.04999 -0.26010 D16 -2.94892 0.00210 0.00000 0.03325 0.03300 -2.91592 Item Value Threshold Converged? Maximum Force 0.004562 0.000450 NO RMS Force 0.001783 0.000300 NO Maximum Displacement 0.057030 0.001800 NO RMS Displacement 0.021065 0.001200 NO Predicted change in Energy=-3.217527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826582 0.819583 -1.826693 2 6 0 -0.485408 1.244740 -1.923297 3 6 0 -1.534342 0.387336 -1.635882 4 1 0 1.047779 -0.219597 -1.969680 5 1 0 1.629750 1.496407 -2.046722 6 1 0 -0.681316 2.301333 -1.965264 7 1 0 -2.547096 0.743701 -1.705848 8 1 0 -1.414247 -0.665266 -1.812845 9 6 0 -1.303545 0.265881 0.434467 10 6 0 0.014094 -0.152952 0.520162 11 6 0 1.055148 0.710294 0.238743 12 1 0 -1.530400 1.300922 0.606508 13 1 0 -2.098994 -0.418322 0.664950 14 1 0 0.216361 -1.208800 0.550238 15 1 0 2.069911 0.359624 0.292801 16 1 0 0.927444 1.762535 0.407452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382537 0.000000 3 C 2.407739 1.384923 0.000000 4 H 1.072039 2.120635 2.673412 0.000000 5 H 1.073118 2.133651 3.377914 1.813642 0.000000 6 H 2.118618 1.075422 2.121210 3.056939 2.448585 7 H 3.376695 2.132811 1.075902 3.731043 4.257794 8 H 2.688175 2.126749 1.074108 2.506948 3.740781 9 C 3.155452 2.680777 2.086711 3.397696 4.034193 10 C 2.667151 2.858940 2.708891 2.696713 3.452481 11 C 2.080916 2.708018 3.213095 2.396223 2.484248 12 H 3.421625 2.737713 2.421356 3.949142 4.130907 13 H 4.037288 3.473969 2.502348 4.108887 4.992283 14 H 3.183789 3.553972 3.223621 2.831919 4.007495 15 H 2.499937 3.496308 4.087936 2.549328 2.638064 16 H 2.427084 2.774284 3.482352 3.097432 2.566521 6 7 8 9 10 6 H 0.000000 7 H 2.444310 0.000000 8 H 3.059597 1.811073 0.000000 9 C 3.207639 2.521048 2.435098 0.000000 10 C 3.561524 3.509815 2.783081 1.385257 0.000000 11 C 3.225579 4.093741 3.492719 2.408162 1.381371 12 H 2.887174 2.586727 3.119720 1.073486 2.122891 13 H 4.040342 2.678017 2.582505 1.074242 2.134602 14 H 4.410739 4.066803 2.922067 2.120896 1.075468 15 H 4.054422 5.045678 4.198035 3.377730 2.130918 16 H 2.916880 4.192432 4.038248 2.686636 2.125089 11 12 13 14 15 11 C 0.000000 12 H 2.677527 0.000000 13 H 3.376987 1.811771 0.000000 14 H 2.117431 3.058275 2.449262 0.000000 15 H 1.075004 3.734526 4.257166 2.441695 0.000000 16 H 1.073305 2.508725 3.739221 3.058572 1.812880 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 0.731008 -1.369868 -0.264638 2 6 0 1.371932 -0.281449 0.297475 3 6 0 1.246838 0.981951 -0.255862 4 1 0 0.518703 -1.362041 -1.315415 5 1 0 0.831967 -2.342188 0.178062 6 1 0 1.747565 -0.368517 1.301393 7 1 0 1.744649 1.816544 0.205877 8 1 0 1.096080 1.077512 -1.315036 9 6 0 -0.736584 1.373658 0.260827 10 6 0 -1.367922 0.275414 -0.299716 11 6 0 -1.244087 -0.980420 0.262184 12 1 0 -0.549724 1.380188 1.317904 13 1 0 -0.851515 2.343517 -0.186568 14 1 0 -1.734754 0.353080 -1.307701 15 1 0 -1.726715 -1.822695 -0.199634 16 1 0 -1.083373 -1.071122 1.319505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949462 3.9491231 2.4528808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1407530076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617759752 A.U. after 14 cycles Convg = 0.2633D-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 0.000207054 0.000580218 0.007139904 2 6 0.000173229 0.000123388 -0.008924044 3 6 0.002025834 0.000746901 0.007751800 4 1 0.001507423 0.000280135 -0.004259482 5 1 0.000805877 0.000159059 -0.001725315 6 1 -0.000112872 0.000095039 0.000241105 7 1 0.000552863 -0.000507898 0.000558377 8 1 -0.000832728 0.000688203 -0.000837498 9 6 -0.000192369 -0.000459388 -0.007440432 10 6 -0.002003538 -0.000606650 0.010280475 11 6 -0.001753990 -0.000314916 -0.007621022 12 1 -0.001031111 -0.000817436 0.002390039 13 1 -0.000303938 -0.000025313 0.000489900 14 1 -0.000034137 -0.000130827 -0.000145950 15 1 -0.000036961 0.000521773 0.000406967 16 1 0.001029364 -0.000332287 0.001695175 ------------------------------------------------------------------- Cartesian Forces: Max 0.010280475 RMS 0.003102406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002708230 RMS 0.000973686 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.03902 0.00782 0.00976 0.01246 0.01388 Eigenvalues --- 0.01506 0.01747 0.02162 0.02219 0.02266 Eigenvalues --- 0.02481 0.02726 0.03013 0.03439 0.03813 Eigenvalues --- 0.03859 0.06656 0.09193 0.10150 0.10569 Eigenvalues --- 0.11559 0.11716 0.11871 0.12080 0.14853 Eigenvalues --- 0.15141 0.17194 0.17787 0.27773 0.36045 Eigenvalues --- 0.36419 0.37147 0.38151 0.38392 0.38993 Eigenvalues --- 0.39138 0.39523 0.39747 0.40004 0.45147 Eigenvalues --- 0.46138 0.506741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 D3 R24 R6 1 0.38207 -0.35191 0.25257 -0.24040 0.21881 D11 D4 D12 D15 D7 1 0.21655 0.20743 0.18667 0.17861 0.16575 RFO step: Lambda0=5.003556239D-07 Lambda=-2.77129844D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.02018896 RMS(Int)= 0.00050213 Iteration 2 RMS(Cart)= 0.00038818 RMS(Int)= 0.00032431 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00032431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61262 0.00045 0.00000 0.00832 0.00838 2.62100 R2 2.02586 0.00011 0.00000 0.00227 0.00234 2.02820 R3 2.02790 0.00062 0.00000 0.00381 0.00370 2.03160 R4 5.04018 0.00137 0.00000 0.02125 0.02102 5.06121 R5 3.93236 -0.00167 0.00000 -0.07385 -0.07361 3.85875 R6 4.72420 -0.00064 0.00000 -0.05174 -0.05170 4.67249 R7 4.58652 -0.00056 0.00000 -0.03876 -0.03890 4.54762 R8 2.61712 -0.00023 0.00000 0.00418 0.00430 2.62143 R9 2.03225 0.00010 0.00000 0.00042 0.00042 2.03267 R10 5.06593 0.00100 0.00000 0.00476 0.00455 5.07048 R11 5.40261 0.00180 0.00000 0.03243 0.03224 5.43485 R12 5.11741 -0.00075 0.00000 -0.04137 -0.04153 5.07588 R13 5.17353 0.00177 0.00000 0.05749 0.05760 5.23113 R14 5.24264 0.00035 0.00000 0.00117 0.00136 5.24400 R15 2.03316 0.00002 0.00000 -0.00004 -0.00005 2.03311 R16 2.02977 -0.00010 0.00000 0.00003 0.00006 2.02983 R17 3.94331 -0.00169 0.00000 -0.08071 -0.08051 3.86280 R18 5.11906 -0.00077 0.00000 -0.04051 -0.04068 5.07838 R19 4.57570 -0.00119 0.00000 -0.03601 -0.03614 4.53956 R20 4.72875 0.00016 0.00000 -0.05240 -0.05219 4.67656 R21 5.09605 0.00271 0.00000 0.10697 0.10707 5.20312 R22 4.52820 -0.00022 0.00000 -0.00157 -0.00175 4.52645 R23 4.69455 0.00077 0.00000 -0.02220 -0.02200 4.67255 R24 4.76409 -0.00128 0.00000 -0.08200 -0.08199 4.68210 R25 4.60167 -0.00111 0.00000 -0.05362 -0.05378 4.54789 R26 5.25926 0.00019 0.00000 -0.00891 -0.00868 5.25058 R27 2.61776 -0.00031 0.00000 0.00348 0.00351 2.62126 R28 2.02859 -0.00002 0.00000 0.00069 0.00073 2.02932 R29 2.03002 0.00025 0.00000 0.00226 0.00214 2.03216 R30 2.61041 0.00076 0.00000 0.00979 0.00992 2.62033 R31 2.03234 0.00012 0.00000 0.00037 0.00037 2.03271 R32 2.03146 0.00018 0.00000 0.00110 0.00108 2.03254 R33 2.02825 0.00002 0.00000 0.00117 0.00119 2.02945 A1 2.07668 -0.00021 0.00000 -0.00155 -0.00247 2.07421 A2 2.09667 -0.00006 0.00000 -0.01215 -0.01283 2.08384 A3 2.01485 -0.00068 0.00000 -0.01807 -0.01899 1.99586 A4 2.11048 -0.00025 0.00000 -0.00475 -0.00547 2.10501 A5 2.06887 0.00006 0.00000 -0.00365 -0.00384 2.06503 A6 2.06961 -0.00013 0.00000 -0.00381 -0.00405 2.06556 A7 2.08792 -0.00019 0.00000 -0.00708 -0.00732 2.08060 A8 2.08040 -0.00018 0.00000 -0.00287 -0.00328 2.07712 A9 2.00328 -0.00049 0.00000 -0.01090 -0.01118 1.99210 A10 2.07444 -0.00016 0.00000 0.00056 0.00012 2.07456 A11 2.09265 -0.00014 0.00000 -0.00934 -0.00954 2.08310 A12 2.00782 -0.00047 0.00000 -0.01355 -0.01393 1.99388 A13 2.11216 -0.00025 0.00000 -0.00615 -0.00692 2.10523 A14 2.06856 -0.00005 0.00000 -0.00303 -0.00326 2.06529 A15 2.06858 -0.00003 0.00000 -0.00358 -0.00385 2.06473 A16 2.09129 -0.00015 0.00000 -0.00920 -0.00983 2.08146 A17 2.08399 -0.00023 0.00000 -0.00600 -0.00680 2.07719 A18 2.00889 -0.00064 0.00000 -0.01479 -0.01555 1.99334 D1 0.48129 0.00230 0.00000 0.09656 0.09642 0.57771 D2 -2.94231 0.00103 0.00000 0.04679 0.04662 -2.89569 D3 -3.13517 -0.00010 0.00000 0.01730 0.01765 -3.11752 D4 -0.27559 -0.00137 0.00000 -0.03247 -0.03215 -0.30774 D5 3.12811 -0.00021 0.00000 -0.01828 -0.01835 3.10976 D6 -0.52868 -0.00219 0.00000 -0.06603 -0.06590 -0.59458 D7 0.26864 0.00103 0.00000 0.03149 0.03143 0.30007 D8 2.89503 -0.00095 0.00000 -0.01627 -0.01612 2.87891 D9 -0.49829 -0.00228 0.00000 -0.08616 -0.08609 -0.58438 D10 2.92414 -0.00096 0.00000 -0.03392 -0.03382 2.89032 D11 -3.13308 -0.00047 0.00000 -0.03379 -0.03404 3.11607 D12 0.28935 0.00085 0.00000 0.01845 0.01824 0.30759 D13 -3.12085 -0.00012 0.00000 0.00914 0.00933 -3.11152 D14 0.50652 0.00240 0.00000 0.08195 0.08173 0.58825 D15 -0.26010 -0.00145 0.00000 -0.04302 -0.04283 -0.30293 D16 -2.91592 0.00107 0.00000 0.02980 0.02957 -2.88635 Item Value Threshold Converged? Maximum Force 0.002708 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.060008 0.001800 NO RMS Displacement 0.020256 0.001200 NO Predicted change in Energy=-1.442298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838502 0.822739 -1.815920 2 6 0 -0.478379 1.241750 -1.934009 3 6 0 -1.522856 0.388820 -1.608588 4 1 0 1.072446 -0.208171 -2.001435 5 1 0 1.633219 1.507148 -2.052137 6 1 0 -0.675851 2.298282 -1.975815 7 1 0 -2.534880 0.746826 -1.680354 8 1 0 -1.414578 -0.663034 -1.797402 9 6 0 -1.314056 0.264538 0.421023 10 6 0 0.004510 -0.150556 0.535741 11 6 0 1.045455 0.706456 0.212196 12 1 0 -1.552611 1.293123 0.616735 13 1 0 -2.105860 -0.424541 0.654781 14 1 0 0.205939 -1.206565 0.572184 15 1 0 2.058777 0.352781 0.282581 16 1 0 0.931945 1.757822 0.399508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386971 0.000000 3 C 2.409831 1.387199 0.000000 4 H 1.073276 2.124117 2.691899 0.000000 5 H 1.075076 2.131487 3.377603 1.805369 0.000000 6 H 2.120391 1.075641 2.120924 3.056061 2.442033 7 H 3.376958 2.130372 1.075877 3.745385 4.253159 8 H 2.698932 2.126812 1.074138 2.536497 3.750153 9 C 3.154205 2.683184 2.044105 3.433242 4.043146 10 C 2.678275 2.875998 2.687364 2.753374 3.478187 11 C 2.041961 2.686039 3.164233 2.395294 2.472605 12 H 3.443326 2.768196 2.402230 3.999953 4.161513 13 H 4.040957 3.482392 2.474730 4.147761 5.003952 14 H 3.197069 3.569809 3.207764 2.893292 4.035892 15 H 2.472577 3.484350 4.050421 2.550342 2.639047 16 H 2.406498 2.775004 3.454369 3.106348 2.562261 6 7 8 9 10 6 H 0.000000 7 H 2.439324 0.000000 8 H 3.057277 1.804573 0.000000 9 C 3.207531 2.477659 2.406637 0.000000 10 C 3.573180 3.487818 2.778489 1.387113 0.000000 11 C 3.206899 4.049959 3.459154 2.409604 1.386621 12 H 2.915539 2.557324 3.110251 1.073871 2.124947 13 H 4.047064 2.647454 2.558896 1.075372 2.131408 14 H 4.421969 4.049907 2.921718 2.120703 1.075665 15 H 4.045185 5.010994 4.174015 3.376826 2.130129 16 H 2.918778 4.167351 4.024068 2.697199 2.126171 11 12 13 14 15 11 C 0.000000 12 H 2.694026 0.000000 13 H 3.377250 1.804966 0.000000 14 H 2.119912 3.056620 2.441884 0.000000 15 H 1.075575 3.746735 4.252876 2.438942 0.000000 16 H 1.073937 2.536957 3.749151 3.056876 1.804872 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 0.928241 -1.247178 -0.259923 2 6 0 1.408737 -0.065392 0.284315 3 6 0 1.045946 1.159773 -0.255752 4 1 0 0.752757 -1.296406 -1.317611 5 1 0 1.204118 -2.184839 0.187818 6 1 0 1.797934 -0.086501 1.286855 7 1 0 1.408095 2.063401 0.202304 8 1 0 0.890787 1.236332 -1.315864 9 6 0 -0.930891 1.247945 0.256796 10 6 0 -1.407384 0.063310 -0.285122 11 6 0 -1.044480 -1.158978 0.259883 12 1 0 -0.764787 1.303450 1.316290 13 1 0 -1.206393 2.183370 -0.196532 14 1 0 -1.792140 0.079766 -1.289487 15 1 0 -1.404295 -2.064899 -0.194762 16 1 0 -0.887084 -1.230555 1.319809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5939160 3.9997182 2.4637820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5170838319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619168850 A.U. after 14 cycles Convg = 0.2687D-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 0.000051642 -0.000007254 0.002677798 2 6 -0.000034320 0.000046446 -0.002401135 3 6 0.000103312 0.000082492 0.002307832 4 1 0.000621998 -0.000039163 -0.001357572 5 1 0.000285407 0.000080193 -0.000198056 6 1 -0.000052392 0.000071005 0.000026987 7 1 0.000104848 -0.000184014 0.000133005 8 1 -0.000247895 0.000213429 -0.000247652 9 6 -0.000274153 0.000114192 -0.002420874 10 6 -0.000410917 -0.000225904 0.002678944 11 6 -0.000022530 0.000115914 -0.002517144 12 1 -0.000397226 -0.000218027 0.000763710 13 1 -0.000126324 -0.000024608 0.000056048 14 1 -0.000016415 -0.000085044 0.000047367 15 1 0.000077838 0.000146841 0.000040111 16 1 0.000337128 -0.000086498 0.000410632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678944 RMS 0.000932247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000876423 RMS 0.000305903 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03873 0.00803 0.00977 0.01247 0.01396 Eigenvalues --- 0.01505 0.01730 0.02157 0.02212 0.02254 Eigenvalues --- 0.02480 0.02712 0.02985 0.03423 0.03851 Eigenvalues --- 0.03877 0.06473 0.08940 0.09923 0.10466 Eigenvalues --- 0.11413 0.11557 0.11786 0.12004 0.14749 Eigenvalues --- 0.15029 0.17135 0.17769 0.27684 0.35983 Eigenvalues --- 0.36338 0.37070 0.38116 0.38293 0.38952 Eigenvalues --- 0.39137 0.39492 0.39694 0.39971 0.45059 Eigenvalues --- 0.46005 0.505581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 D3 R24 R6 1 0.38403 -0.35136 0.24963 -0.23788 0.21928 D11 D4 D12 D15 R12 1 0.21506 0.20514 0.18428 0.17642 0.16490 RFO step: Lambda0=4.106378269D-07 Lambda=-3.04461410D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01001235 RMS(Int)= 0.00011319 Iteration 2 RMS(Cart)= 0.00009144 RMS(Int)= 0.00006180 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62100 0.00045 0.00000 0.00422 0.00425 2.62525 R2 2.02820 0.00023 0.00000 0.00166 0.00169 2.02989 R3 2.03160 0.00037 0.00000 0.00178 0.00175 2.03335 R4 5.06121 0.00017 0.00000 0.00031 0.00025 5.06145 R5 3.85875 -0.00072 0.00000 -0.03850 -0.03845 3.82030 R6 4.67249 -0.00022 0.00000 -0.02764 -0.02761 4.64488 R7 4.54762 -0.00035 0.00000 -0.02568 -0.02569 4.52194 R8 2.62143 0.00031 0.00000 0.00331 0.00334 2.62476 R9 2.03267 0.00008 0.00000 0.00037 0.00037 2.03303 R10 5.07048 0.00010 0.00000 -0.00887 -0.00890 5.06158 R11 5.43485 0.00027 0.00000 0.00732 0.00726 5.44211 R12 5.07588 -0.00006 0.00000 -0.01762 -0.01766 5.05822 R13 5.23113 0.00053 0.00000 0.01898 0.01901 5.25014 R14 5.24400 0.00028 0.00000 0.00211 0.00214 5.24614 R15 2.03311 0.00004 0.00000 -0.00011 -0.00012 2.03300 R16 2.02983 -0.00006 0.00000 0.00000 -0.00001 2.02982 R17 3.86280 -0.00061 0.00000 -0.04233 -0.04229 3.82051 R18 5.07838 -0.00008 0.00000 -0.01938 -0.01942 5.05897 R19 4.53956 -0.00030 0.00000 -0.01785 -0.01790 4.52166 R20 4.67656 -0.00008 0.00000 -0.03141 -0.03136 4.64520 R21 5.20312 0.00088 0.00000 0.04814 0.04816 5.25129 R22 4.52645 -0.00010 0.00000 -0.00260 -0.00267 4.52378 R23 4.67255 -0.00010 0.00000 -0.02763 -0.02757 4.64497 R24 4.68210 -0.00036 0.00000 -0.03786 -0.03785 4.64425 R25 4.54789 -0.00034 0.00000 -0.02765 -0.02766 4.52023 R26 5.25058 0.00018 0.00000 -0.00425 -0.00420 5.24639 R27 2.62126 0.00037 0.00000 0.00334 0.00334 2.62461 R28 2.02932 0.00004 0.00000 0.00054 0.00056 2.02988 R29 2.03216 0.00017 0.00000 0.00095 0.00092 2.03308 R30 2.62033 0.00064 0.00000 0.00504 0.00508 2.62541 R31 2.03271 0.00008 0.00000 0.00036 0.00036 2.03307 R32 2.03254 0.00016 0.00000 0.00061 0.00059 2.03313 R33 2.02945 0.00006 0.00000 0.00059 0.00058 2.03003 A1 2.07421 0.00005 0.00000 0.00067 0.00050 2.07471 A2 2.08384 -0.00010 0.00000 -0.00622 -0.00631 2.07753 A3 1.99586 -0.00026 0.00000 -0.00929 -0.00943 1.98642 A4 2.10501 0.00004 0.00000 -0.00154 -0.00170 2.10331 A5 2.06503 -0.00001 0.00000 -0.00216 -0.00219 2.06283 A6 2.06556 -0.00012 0.00000 -0.00285 -0.00290 2.06266 A7 2.08060 0.00003 0.00000 -0.00342 -0.00348 2.07713 A8 2.07712 -0.00014 0.00000 -0.00194 -0.00201 2.07511 A9 1.99210 -0.00014 0.00000 -0.00522 -0.00528 1.98682 A10 2.07456 0.00004 0.00000 0.00029 0.00017 2.07473 A11 2.08310 -0.00009 0.00000 -0.00562 -0.00568 2.07743 A12 1.99388 -0.00019 0.00000 -0.00690 -0.00699 1.98689 A13 2.10523 0.00005 0.00000 -0.00185 -0.00202 2.10322 A14 2.06529 -0.00009 0.00000 -0.00243 -0.00246 2.06284 A15 2.06473 -0.00005 0.00000 -0.00208 -0.00211 2.06262 A16 2.08146 0.00002 0.00000 -0.00420 -0.00428 2.07717 A17 2.07719 -0.00013 0.00000 -0.00226 -0.00237 2.07482 A18 1.99334 -0.00018 0.00000 -0.00687 -0.00699 1.98635 D1 0.57771 0.00068 0.00000 0.04740 0.04741 0.62512 D2 -2.89569 0.00036 0.00000 0.02473 0.02472 -2.87098 D3 -3.11752 0.00001 0.00000 0.01544 0.01552 -3.10200 D4 -0.30774 -0.00031 0.00000 -0.00724 -0.00717 -0.31491 D5 3.10976 0.00000 0.00000 -0.00713 -0.00715 3.10260 D6 -0.59458 -0.00052 0.00000 -0.02915 -0.02910 -0.62369 D7 0.30007 0.00030 0.00000 0.01542 0.01541 0.31548 D8 2.87891 -0.00022 0.00000 -0.00660 -0.00654 2.87237 D9 -0.58438 -0.00063 0.00000 -0.04032 -0.04032 -0.62470 D10 2.89032 -0.00034 0.00000 -0.01853 -0.01851 2.87181 D11 3.11607 -0.00010 0.00000 -0.01443 -0.01450 3.10157 D12 0.30759 0.00020 0.00000 0.00736 0.00731 0.31490 D13 -3.11152 -0.00004 0.00000 0.00795 0.00800 -3.10352 D14 0.58825 0.00059 0.00000 0.03602 0.03598 0.62423 D15 -0.30293 -0.00034 0.00000 -0.01390 -0.01387 -0.31680 D16 -2.88635 0.00029 0.00000 0.01417 0.01411 -2.87224 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.027828 0.001800 NO RMS Displacement 0.010028 0.001200 NO Predicted change in Energy=-1.552614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842754 0.823828 -1.808513 2 6 0 -0.476805 1.238663 -1.937399 3 6 0 -1.520092 0.387680 -1.595927 4 1 0 1.086772 -0.201441 -2.016161 5 1 0 1.632883 1.514924 -2.044866 6 1 0 -0.675704 2.295137 -1.978906 7 1 0 -2.531643 0.746207 -1.670781 8 1 0 -1.416783 -0.663801 -1.789512 9 6 0 -1.318651 0.266291 0.412071 10 6 0 0.000770 -0.147790 0.541141 11 6 0 1.043858 0.703927 0.199497 12 1 0 -1.563133 1.291569 0.619120 13 1 0 -2.108298 -0.425254 0.648083 14 1 0 0.200211 -1.204190 0.582473 15 1 0 2.055729 0.346284 0.275290 16 1 0 0.939856 1.755382 0.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389221 0.000000 3 C 2.412148 1.388965 0.000000 4 H 1.074169 2.127176 2.705440 0.000000 5 H 1.076002 2.130412 3.378384 1.801380 0.000000 6 H 2.121202 1.075835 2.120862 3.056242 2.437757 7 H 3.378098 2.129778 1.075815 3.756361 4.251369 8 H 2.705348 2.127157 1.074132 2.555961 3.756663 9 C 3.148573 2.678474 2.021725 3.449804 4.038215 10 C 2.678405 2.879842 2.677089 2.778862 3.480782 11 C 2.021614 2.676693 3.146013 2.393882 2.458014 12 H 3.449706 2.778254 2.392760 4.024398 4.166681 13 H 4.037793 3.480676 2.458135 4.166144 5.001270 14 H 3.200396 3.574302 3.199831 2.923080 4.043395 15 H 2.457965 3.479377 4.036046 2.547475 2.632042 16 H 2.392905 2.776135 3.446693 3.107589 2.546299 6 7 8 9 10 6 H 0.000000 7 H 2.436931 0.000000 8 H 3.056204 1.801425 0.000000 9 C 3.200995 2.457629 2.392001 0.000000 10 C 3.574373 3.479216 2.776268 1.388882 0.000000 11 C 3.199106 4.035335 3.446969 2.412087 1.389308 12 H 2.923084 2.545404 3.105866 1.074167 2.126882 13 H 4.043998 2.632237 2.544989 1.075861 2.129927 14 H 4.424158 4.042799 2.921130 2.120918 1.075856 15 H 4.042296 4.999111 4.164375 3.378098 2.130174 16 H 2.920546 4.163041 4.021399 2.705290 2.127381 11 12 13 14 15 11 C 0.000000 12 H 2.705145 0.000000 13 H 3.378219 1.801534 0.000000 14 H 2.121160 3.056066 2.437264 0.000000 15 H 1.075889 3.756054 4.251278 2.437474 0.000000 16 H 1.074245 2.555580 3.756492 3.056445 1.801305 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 0.992789 1.194450 0.257029 2 6 0 1.412723 -0.016998 -0.277744 3 6 0 0.962525 -1.217509 0.256409 4 1 0 0.840014 1.268049 1.317729 5 1 0 1.327179 2.110213 -0.198319 6 1 0 1.804083 -0.021803 -1.279860 7 1 0 1.274402 -2.140829 -0.199213 8 1 0 0.806552 -1.287693 1.316837 9 6 0 -0.992980 -1.194433 -0.256267 10 6 0 -1.412837 0.017000 0.277723 11 6 0 -0.962224 1.217458 -0.257090 12 1 0 -0.839578 -1.268439 -1.316846 13 1 0 -1.327250 -2.109775 0.199681 14 1 0 -1.804079 0.022362 1.279903 15 1 0 -1.274754 2.141178 0.197447 16 1 0 -0.806545 1.286928 -1.317722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914316 4.0307835 2.4707460 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7411670267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321536 A.U. after 12 cycles Convg = 0.6713D-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 0.000063027 -0.000012051 0.000253198 2 6 -0.000006992 0.000086967 0.000068408 3 6 -0.000077876 -0.000105806 -0.000011902 4 1 0.000013342 -0.000068770 0.000053996 5 1 -0.000040048 0.000014417 -0.000011424 6 1 0.000010591 0.000020070 -0.000016331 7 1 -0.000121831 0.000018315 -0.000017780 8 1 0.000000700 -0.000055285 -0.000077383 9 6 -0.000052394 0.000174926 -0.000041746 10 6 0.000200399 -0.000074455 -0.000151102 11 6 0.000058276 0.000057780 -0.000118725 12 1 -0.000038354 0.000039404 0.000009950 13 1 -0.000066898 -0.000043970 0.000011531 14 1 0.000007571 -0.000002687 0.000036746 15 1 0.000066759 -0.000041414 -0.000006210 16 1 -0.000016273 -0.000007441 0.000018772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253198 RMS 0.000075749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213875 RMS 0.000054293 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.03859 0.00797 0.00978 0.01248 0.01438 Eigenvalues --- 0.01485 0.01726 0.02154 0.02206 0.02246 Eigenvalues --- 0.02477 0.02705 0.02976 0.03415 0.03848 Eigenvalues --- 0.03899 0.06391 0.08839 0.09812 0.10414 Eigenvalues --- 0.11350 0.11489 0.11750 0.11974 0.14700 Eigenvalues --- 0.14976 0.17107 0.17760 0.27647 0.35947 Eigenvalues --- 0.36303 0.37027 0.38102 0.38261 0.38943 Eigenvalues --- 0.39137 0.39482 0.39661 0.39951 0.45021 Eigenvalues --- 0.45949 0.504831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 D3 R24 R6 1 0.38620 -0.35000 0.24758 -0.23558 0.22039 D11 D4 D12 D15 R12 1 0.21481 0.20396 0.18297 0.17583 0.16671 RFO step: Lambda0=6.505520793D-08 Lambda=-1.57407203D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087007 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 0.00008 0.00000 -0.00007 -0.00007 2.62517 R2 2.02989 0.00010 0.00000 0.00013 0.00013 2.03002 R3 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R4 5.06145 -0.00008 0.00000 -0.00194 -0.00194 5.05951 R5 3.82030 -0.00009 0.00000 -0.00105 -0.00105 3.81925 R6 4.64488 0.00000 0.00000 -0.00052 -0.00052 4.64436 R7 4.52194 -0.00004 0.00000 -0.00077 -0.00077 4.52117 R8 2.62476 0.00017 0.00000 0.00057 0.00057 2.62533 R9 2.03303 0.00002 0.00000 0.00003 0.00003 2.03307 R10 5.06158 -0.00006 0.00000 -0.00281 -0.00281 5.05877 R11 5.44211 -0.00005 0.00000 -0.00099 -0.00099 5.44113 R12 5.05822 0.00004 0.00000 0.00077 0.00077 5.05898 R13 5.25014 -0.00002 0.00000 -0.00238 -0.00238 5.24776 R14 5.24614 0.00005 0.00000 0.00154 0.00154 5.24768 R15 2.03300 0.00011 0.00000 0.00028 0.00028 2.03327 R16 2.02982 0.00002 0.00000 0.00015 0.00015 2.02996 R17 3.82051 -0.00005 0.00000 -0.00212 -0.00212 3.81838 R18 5.05897 0.00005 0.00000 -0.00039 -0.00039 5.05857 R19 4.52166 0.00004 0.00000 -0.00077 -0.00077 4.52089 R20 4.64520 -0.00003 0.00000 -0.00171 -0.00171 4.64350 R21 5.25129 -0.00003 0.00000 -0.00222 -0.00222 5.24907 R22 4.52378 -0.00006 0.00000 -0.00206 -0.00206 4.52172 R23 4.64497 -0.00003 0.00000 -0.00058 -0.00058 4.64440 R24 4.64425 0.00001 0.00000 -0.00084 -0.00084 4.64341 R25 4.52023 0.00007 0.00000 0.00088 0.00088 4.52111 R26 5.24639 0.00003 0.00000 0.00133 0.00133 5.24771 R27 2.62461 0.00021 0.00000 0.00069 0.00069 2.62530 R28 2.02988 0.00003 0.00000 0.00011 0.00011 2.02999 R29 2.03308 0.00010 0.00000 0.00022 0.00022 2.03330 R30 2.62541 0.00006 0.00000 -0.00021 -0.00021 2.62520 R31 2.03307 0.00001 0.00000 0.00000 0.00000 2.03308 R32 2.03313 0.00008 0.00000 0.00019 0.00019 2.03332 R33 2.03003 0.00001 0.00000 -0.00002 -0.00002 2.03001 A1 2.07471 0.00003 0.00000 0.00013 0.00013 2.07484 A2 2.07753 -0.00008 0.00000 -0.00051 -0.00051 2.07703 A3 1.98642 0.00002 0.00000 0.00013 0.00013 1.98655 A4 2.10331 0.00001 0.00000 -0.00006 -0.00006 2.10326 A5 2.06283 -0.00002 0.00000 -0.00003 -0.00003 2.06281 A6 2.06266 0.00001 0.00000 0.00008 0.00008 2.06274 A7 2.07713 0.00004 0.00000 -0.00003 -0.00003 2.07710 A8 2.07511 -0.00003 0.00000 -0.00047 -0.00047 2.07464 A9 1.98682 -0.00001 0.00000 -0.00027 -0.00027 1.98655 A10 2.07473 0.00006 0.00000 0.00005 0.00005 2.07478 A11 2.07743 -0.00002 0.00000 -0.00038 -0.00038 2.07705 A12 1.98689 -0.00003 0.00000 -0.00033 -0.00033 1.98656 A13 2.10322 0.00001 0.00000 -0.00005 -0.00005 2.10317 A14 2.06284 0.00000 0.00000 -0.00008 -0.00008 2.06276 A15 2.06262 0.00000 0.00000 0.00028 0.00028 2.06290 A16 2.07717 0.00001 0.00000 0.00008 0.00008 2.07725 A17 2.07482 -0.00006 0.00000 -0.00024 -0.00024 2.07458 A18 1.98635 0.00004 0.00000 0.00027 0.00027 1.98662 D1 0.62512 -0.00001 0.00000 0.00006 0.00006 0.62518 D2 -2.87098 0.00003 0.00000 0.00009 0.00009 -2.87089 D3 -3.10200 -0.00005 0.00000 -0.00035 -0.00035 -3.10236 D4 -0.31491 -0.00001 0.00000 -0.00032 -0.00032 -0.31524 D5 3.10260 0.00002 0.00000 0.00020 0.00020 3.10280 D6 -0.62369 0.00004 0.00000 -0.00129 -0.00129 -0.62498 D7 0.31548 -0.00001 0.00000 0.00019 0.00019 0.31567 D8 2.87237 0.00000 0.00000 -0.00130 -0.00130 2.87107 D9 -0.62470 0.00004 0.00000 -0.00026 -0.00026 -0.62496 D10 2.87181 0.00000 0.00000 -0.00082 -0.00082 2.87100 D11 3.10157 0.00003 0.00000 0.00105 0.00105 3.10262 D12 0.31490 -0.00001 0.00000 0.00049 0.00049 0.31539 D13 -3.10352 -0.00001 0.00000 0.00089 0.00089 -3.10263 D14 0.62423 -0.00001 0.00000 0.00060 0.00060 0.62483 D15 -0.31680 0.00003 0.00000 0.00137 0.00137 -0.31543 D16 -2.87224 0.00003 0.00000 0.00109 0.00109 -2.87115 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001833 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-7.544665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842461 0.824174 -1.807774 2 6 0 -0.477152 1.238575 -1.937085 3 6 0 -1.520450 0.387081 -1.595695 4 1 0 1.087011 -0.201075 -2.015252 5 1 0 1.632065 1.515747 -2.044435 6 1 0 -0.676336 2.295005 -1.978818 7 1 0 -2.532247 0.745249 -1.671060 8 1 0 -1.416738 -0.664230 -1.790414 9 6 0 -1.318482 0.266985 0.411198 10 6 0 0.001074 -0.147725 0.540808 11 6 0 1.044501 0.703545 0.199541 12 1 0 -1.562742 1.292351 0.618360 13 1 0 -2.108293 -0.424287 0.647988 14 1 0 0.199951 -1.204209 0.582761 15 1 0 2.056301 0.345314 0.274901 16 1 0 0.940799 1.754916 0.394066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389183 0.000000 3 C 2.412338 1.389266 0.000000 4 H 1.074238 2.127277 2.705700 0.000000 5 H 1.075991 2.130058 3.378403 1.801504 0.000000 6 H 2.121166 1.075853 2.121199 3.056327 2.437265 7 H 3.378398 2.130153 1.075963 3.756730 4.251419 8 H 2.705481 2.127205 1.074209 2.556135 3.756598 9 C 3.147058 2.676987 2.020602 3.448643 4.036741 10 C 2.677378 2.879320 2.676882 2.777687 3.480051 11 C 2.021060 2.677099 3.146744 2.392792 2.457709 12 H 3.448234 2.776995 2.392350 4.023360 4.164994 13 H 4.036876 3.479703 2.457232 4.165650 5.000315 14 H 3.200283 3.574254 3.199633 2.922811 4.043671 15 H 2.457691 3.479825 4.036585 2.546147 2.632339 16 H 2.392498 2.776952 3.447879 3.106781 2.545847 6 7 8 9 10 6 H 0.000000 7 H 2.437389 0.000000 8 H 3.056266 1.801453 0.000000 9 C 3.199593 2.457185 2.392470 0.000000 10 C 3.574119 3.479579 2.776970 1.389249 0.000000 11 C 3.199887 4.036584 3.447960 2.412276 1.389195 12 H 2.921706 2.545722 3.106721 1.074223 2.127288 13 H 4.042915 2.631641 2.545904 1.075977 2.130118 14 H 4.424259 4.042894 2.921852 2.121199 1.075858 15 H 4.043247 5.000148 4.164938 3.378443 2.130200 16 H 2.921883 4.164879 4.022711 2.705289 2.127125 11 12 13 14 15 11 C 0.000000 12 H 2.705516 0.000000 13 H 3.378345 1.801485 0.000000 14 H 2.121237 3.056332 2.437318 0.000000 15 H 1.075987 3.756637 4.251508 2.437588 0.000000 16 H 1.074232 2.555777 3.756376 3.056286 1.801533 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 0.979453 1.204628 0.256644 2 6 0 1.412592 -0.002325 -0.277664 3 6 0 0.975067 -1.207707 0.256833 4 1 0 0.825567 1.277006 1.317336 5 1 0 1.304632 2.123540 -0.199006 6 1 0 1.804322 -0.003135 -1.279666 7 1 0 1.297208 -2.127873 -0.198376 8 1 0 0.820806 -1.279125 1.317507 9 6 0 -0.979156 -1.204559 -0.256814 10 6 0 -1.412662 0.002257 0.277676 11 6 0 -0.975341 1.207713 -0.256634 12 1 0 -0.824976 -1.276604 -1.317471 13 1 0 -1.304333 -2.123630 0.198481 14 1 0 -1.804573 0.002737 1.279612 15 1 0 -1.297497 2.127872 0.198636 16 1 0 -0.820879 1.279169 -1.317299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908747 4.0326881 2.4712975 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7514523310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322431 A.U. after 11 cycles Convg = 0.4168D-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 0.000001970 -0.000006634 -0.000030137 2 6 0.000009024 0.000040632 0.000029735 3 6 -0.000006476 -0.000028385 0.000060987 4 1 -0.000001318 -0.000005322 0.000028373 5 1 0.000006425 -0.000005415 0.000011627 6 1 0.000003358 0.000002385 0.000000945 7 1 -0.000018515 0.000006567 -0.000007011 8 1 -0.000005309 -0.000028242 0.000002732 9 6 -0.000051795 0.000016798 -0.000085526 10 6 0.000060715 -0.000036501 -0.000042137 11 6 -0.000003432 0.000023875 0.000034397 12 1 -0.000002934 0.000011052 0.000007546 13 1 -0.000010517 -0.000001201 0.000009226 14 1 0.000005183 0.000004784 -0.000003254 15 1 -0.000003949 -0.000002823 -0.000006588 16 1 0.000017571 0.000008430 -0.000010914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085526 RMS 0.000025132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062182 RMS 0.000015129 Search for a saddle point. Step number 10 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.04117 0.00665 0.00995 0.01288 0.01343 Eigenvalues --- 0.01554 0.01723 0.02151 0.02217 0.02243 Eigenvalues --- 0.02477 0.02682 0.02986 0.03391 0.03770 Eigenvalues --- 0.03919 0.06400 0.08862 0.09918 0.10416 Eigenvalues --- 0.11351 0.11490 0.11752 0.12003 0.14700 Eigenvalues --- 0.14987 0.17106 0.17747 0.27611 0.35943 Eigenvalues --- 0.36307 0.37029 0.38101 0.38258 0.38933 Eigenvalues --- 0.39136 0.39483 0.39661 0.39930 0.45014 Eigenvalues --- 0.45949 0.503291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R5 R24 D3 D11 1 0.37517 -0.36014 0.24551 -0.23665 -0.22213 R6 D4 D15 D12 D13 1 -0.19797 -0.19388 -0.18875 -0.18867 -0.16430 RFO step: Lambda0=5.971809900D-08 Lambda=-1.69469680D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034269 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 2.62517 0.00002 0.00000 0.00022 0.00022 2.62540 R2 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03000 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 5.05951 -0.00001 0.00000 -0.00118 -0.00118 5.05833 R5 3.81925 0.00000 0.00000 -0.00143 -0.00143 3.81782 R6 4.64436 0.00000 0.00000 -0.00140 -0.00140 4.64296 R7 4.52117 0.00000 0.00000 -0.00084 -0.00084 4.52033 R8 2.62533 0.00005 0.00000 -0.00004 -0.00004 2.62529 R9 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R10 5.05877 -0.00001 0.00000 -0.00059 -0.00059 5.05818 R11 5.44113 -0.00001 0.00000 -0.00069 -0.00069 5.44043 R12 5.05898 0.00000 0.00000 -0.00088 -0.00088 5.05810 R13 5.24776 0.00001 0.00000 -0.00035 -0.00035 5.24741 R14 5.24768 0.00001 0.00000 -0.00039 -0.00039 5.24729 R15 2.03327 0.00003 0.00000 0.00006 0.00006 2.03333 R16 2.02996 0.00003 0.00000 0.00009 0.00009 2.03005 R17 3.81838 -0.00004 0.00000 -0.00039 -0.00039 3.81799 R18 5.05857 0.00000 0.00000 -0.00018 -0.00018 5.05839 R19 4.52089 0.00000 0.00000 -0.00027 -0.00027 4.52062 R20 4.64350 -0.00001 0.00000 -0.00031 -0.00031 4.64318 R21 5.24907 -0.00002 0.00000 -0.00170 -0.00170 5.24737 R22 4.52172 0.00000 0.00000 -0.00138 -0.00138 4.52034 R23 4.64440 -0.00001 0.00000 -0.00097 -0.00097 4.64343 R24 4.64341 -0.00001 0.00000 -0.00004 -0.00004 4.64337 R25 4.52111 -0.00001 0.00000 -0.00081 -0.00081 4.52030 R26 5.24771 0.00001 0.00000 -0.00027 -0.00027 5.24744 R27 2.62530 0.00006 0.00000 0.00001 0.00001 2.62531 R28 2.02999 0.00001 0.00000 0.00001 0.00001 2.03000 R29 2.03330 0.00002 0.00000 0.00005 0.00005 2.03335 R30 2.62520 0.00001 0.00000 0.00017 0.00017 2.62537 R31 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R32 2.03332 0.00000 0.00000 -0.00002 -0.00002 2.03330 R33 2.03001 0.00000 0.00000 0.00003 0.00003 2.03004 A1 2.07484 0.00001 0.00000 -0.00011 -0.00011 2.07473 A2 2.07703 0.00001 0.00000 0.00005 0.00005 2.07707 A3 1.98655 -0.00001 0.00000 -0.00007 -0.00007 1.98648 A4 2.10326 0.00000 0.00000 -0.00002 -0.00002 2.10324 A5 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 A6 2.06274 0.00001 0.00000 0.00006 0.00006 2.06280 A7 2.07710 -0.00001 0.00000 -0.00012 -0.00012 2.07698 A8 2.07464 0.00001 0.00000 0.00030 0.00030 2.07494 A9 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A10 2.07478 -0.00001 0.00000 -0.00008 -0.00008 2.07471 A11 2.07705 0.00000 0.00000 0.00003 0.00003 2.07707 A12 1.98656 0.00000 0.00000 -0.00002 -0.00002 1.98654 A13 2.10317 0.00000 0.00000 -0.00004 -0.00004 2.10313 A14 2.06276 0.00001 0.00000 0.00010 0.00010 2.06286 A15 2.06290 0.00000 0.00000 -0.00010 -0.00010 2.06280 A16 2.07725 -0.00001 0.00000 -0.00023 -0.00023 2.07702 A17 2.07458 0.00003 0.00000 0.00031 0.00031 2.07490 A18 1.98662 -0.00001 0.00000 -0.00017 -0.00017 1.98645 D1 0.62518 -0.00002 0.00000 -0.00028 -0.00028 0.62490 D2 -2.87089 -0.00001 0.00000 -0.00014 -0.00014 -2.87103 D3 -3.10236 0.00000 0.00000 -0.00056 -0.00056 -3.10292 D4 -0.31524 0.00001 0.00000 -0.00043 -0.00043 -0.31566 D5 3.10280 0.00002 0.00000 -0.00012 -0.00012 3.10268 D6 -0.62498 0.00001 0.00000 0.00012 0.00012 -0.62486 D7 0.31567 0.00001 0.00000 -0.00025 -0.00025 0.31542 D8 2.87107 0.00000 0.00000 -0.00001 -0.00001 2.87106 D9 -0.62496 0.00001 0.00000 -0.00022 -0.00022 -0.62518 D10 2.87100 0.00000 0.00000 -0.00006 -0.00006 2.87094 D11 3.10262 0.00002 0.00000 -0.00008 -0.00008 3.10254 D12 0.31539 0.00001 0.00000 0.00008 0.00008 0.31548 D13 -3.10263 0.00000 0.00000 0.00007 0.00007 -3.10256 D14 0.62483 -0.00001 0.00000 0.00027 0.00027 0.62511 D15 -0.31543 0.00001 0.00000 -0.00005 -0.00005 -0.31548 D16 -2.87115 0.00000 0.00000 0.00015 0.00015 -2.87100 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-5.487648D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,5) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6774 -DE/DX = 0.0 ! ! R5 R(1,11) 2.0211 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4577 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = 0.0001 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.677 -DE/DX = 0.0 ! ! R11 R(2,10) 2.8793 -DE/DX = 0.0 ! ! R12 R(2,11) 2.6771 -DE/DX = 0.0 ! ! R13 R(2,12) 2.777 -DE/DX = 0.0 ! ! R14 R(2,16) 2.777 -DE/DX = 0.0 ! ! R15 R(3,7) 1.076 -DE/DX = 0.0 ! ! R16 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R17 R(3,9) 2.0206 -DE/DX = 0.0 ! ! R18 R(3,10) 2.6769 -DE/DX = 0.0 ! ! R19 R(3,12) 2.3924 -DE/DX = 0.0 ! ! R20 R(3,13) 2.4572 -DE/DX = 0.0 ! ! R21 R(4,10) 2.7777 -DE/DX = 0.0 ! ! R22 R(4,11) 2.3928 -DE/DX = 0.0 ! ! R23 R(5,11) 2.4577 -DE/DX = 0.0 ! ! R24 R(7,9) 2.4572 -DE/DX = 0.0 ! ! R25 R(8,9) 2.3925 -DE/DX = 0.0 ! ! R26 R(8,10) 2.777 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3892 -DE/DX = 0.0001 ! ! R28 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,13) 1.076 -DE/DX = 0.0 ! ! R30 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R31 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(11,15) 1.076 -DE/DX = 0.0 ! ! R33 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8797 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0049 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.8211 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5077 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1902 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1864 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.009 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.8682 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.8209 -DE/DX = 0.0 ! ! A10 A(10,9,12) 118.8764 -DE/DX = 0.0 ! ! A11 A(10,9,13) 119.0061 -DE/DX = 0.0 ! ! A12 A(12,9,13) 113.8217 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.5028 -DE/DX = 0.0 ! ! A14 A(9,10,14) 118.1874 -DE/DX = 0.0 ! ! A15 A(11,10,14) 118.1954 -DE/DX = 0.0 ! ! A16 A(10,11,15) 119.0175 -DE/DX = 0.0 ! ! A17 A(10,11,16) 118.8649 -DE/DX = 0.0 ! ! A18 A(15,11,16) 113.8248 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 35.8202 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -164.4896 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -177.7519 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -18.0617 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 177.7775 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -35.8086 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 18.0866 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 164.5004 -DE/DX = 0.0 ! ! D9 D(12,9,10,11) -35.8076 -DE/DX = 0.0 ! ! D10 D(12,9,10,14) 164.496 -DE/DX = 0.0 ! ! D11 D(13,9,10,11) 177.767 -DE/DX = 0.0 ! ! D12 D(13,9,10,14) 18.0706 -DE/DX = 0.0 ! ! D13 D(9,10,11,15) -177.7677 -DE/DX = 0.0 ! ! D14 D(9,10,11,16) 35.8004 -DE/DX = 0.0 ! ! D15 D(14,10,11,15) -18.0729 -DE/DX = 0.0 ! ! D16 D(14,10,11,16) -164.5048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842461 0.824174 -1.807774 2 6 0 -0.477152 1.238575 -1.937085 3 6 0 -1.520450 0.387081 -1.595695 4 1 0 1.087011 -0.201075 -2.015252 5 1 0 1.632065 1.515747 -2.044435 6 1 0 -0.676336 2.295005 -1.978818 7 1 0 -2.532247 0.745249 -1.671060 8 1 0 -1.416738 -0.664230 -1.790414 9 6 0 -1.318482 0.266985 0.411198 10 6 0 0.001074 -0.147725 0.540808 11 6 0 1.044501 0.703545 0.199541 12 1 0 -1.562742 1.292351 0.618360 13 1 0 -2.108293 -0.424287 0.647988 14 1 0 0.199951 -1.204209 0.582761 15 1 0 2.056301 0.345314 0.274901 16 1 0 0.940799 1.754916 0.394066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389183 0.000000 3 C 2.412338 1.389266 0.000000 4 H 1.074238 2.127277 2.705700 0.000000 5 H 1.075991 2.130058 3.378403 1.801504 0.000000 6 H 2.121166 1.075853 2.121199 3.056327 2.437265 7 H 3.378398 2.130153 1.075963 3.756730 4.251419 8 H 2.705481 2.127205 1.074209 2.556135 3.756598 9 C 3.147058 2.676987 2.020602 3.448643 4.036741 10 C 2.677378 2.879320 2.676882 2.777687 3.480051 11 C 2.021060 2.677099 3.146744 2.392792 2.457709 12 H 3.448234 2.776995 2.392350 4.023360 4.164994 13 H 4.036876 3.479703 2.457232 4.165650 5.000315 14 H 3.200283 3.574254 3.199633 2.922811 4.043671 15 H 2.457691 3.479825 4.036585 2.546147 2.632339 16 H 2.392498 2.776952 3.447879 3.106781 2.545847 6 7 8 9 10 6 H 0.000000 7 H 2.437389 0.000000 8 H 3.056266 1.801453 0.000000 9 C 3.199593 2.457185 2.392470 0.000000 10 C 3.574119 3.479579 2.776970 1.389249 0.000000 11 C 3.199887 4.036584 3.447960 2.412276 1.389195 12 H 2.921706 2.545722 3.106721 1.074223 2.127288 13 H 4.042915 2.631641 2.545904 1.075977 2.130118 14 H 4.424259 4.042894 2.921852 2.121199 1.075858 15 H 4.043247 5.000148 4.164938 3.378443 2.130200 16 H 2.921883 4.164879 4.022711 2.705289 2.127125 11 12 13 14 15 11 C 0.000000 12 H 2.705516 0.000000 13 H 3.378345 1.801485 0.000000 14 H 2.121237 3.056332 2.437318 0.000000 15 H 1.075987 3.756637 4.251508 2.437588 0.000000 16 H 1.074232 2.555777 3.756376 3.056286 1.801533 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 0.979453 1.204628 0.256644 2 6 0 1.412592 -0.002325 -0.277664 3 6 0 0.975067 -1.207707 0.256833 4 1 0 0.825567 1.277006 1.317336 5 1 0 1.304632 2.123540 -0.199006 6 1 0 1.804322 -0.003135 -1.279666 7 1 0 1.297208 -2.127873 -0.198376 8 1 0 0.820806 -1.279125 1.317507 9 6 0 -0.979156 -1.204559 -0.256814 10 6 0 -1.412662 0.002257 0.277676 11 6 0 -0.975341 1.207713 -0.256634 12 1 0 -0.824976 -1.276604 -1.317471 13 1 0 -1.304333 -2.123630 0.198481 14 1 0 -1.804573 0.002737 1.279612 15 1 0 -1.297497 2.127872 0.198636 16 1 0 -0.820879 1.279169 -1.317299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908747 4.0326881 2.4712975 ********************************************************************** 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 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03229 -0.95519 -0.87206 Alpha occ. eigenvalues -- -0.76458 -0.74764 -0.65470 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50791 -0.50752 -0.50301 Alpha occ. eigenvalues -- -0.47900 -0.33703 -0.28111 Alpha virt. eigenvalues -- 0.14419 0.20666 0.28003 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34106 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57360 0.88002 0.88838 0.89365 Alpha virt. eigenvalues -- 0.93598 0.97947 0.98266 1.06961 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12132 1.14689 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28956 1.29578 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40627 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45971 1.48858 1.61266 1.62737 1.67682 Alpha virt. eigenvalues -- 1.77715 1.95819 2.00046 2.28242 2.30788 Alpha virt. eigenvalues -- 2.75397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372865 0.438558 -0.112839 0.397082 0.387651 -0.042381 2 C 0.438558 5.303663 0.438343 -0.049736 -0.044504 0.407689 3 C -0.112839 0.438343 5.373047 0.000552 0.003386 -0.042386 4 H 0.397082 -0.049736 0.000552 0.474370 -0.024081 0.002275 5 H 0.387651 -0.044504 0.003386 -0.024081 0.471786 -0.002381 6 H -0.042381 0.407689 -0.042386 0.002275 -0.002381 0.468749 7 H 0.003385 -0.044480 0.387648 -0.000042 -0.000062 -0.002378 8 H 0.000556 -0.049746 0.397075 0.001855 -0.000042 0.002275 9 C -0.018446 -0.055766 0.093485 0.000460 0.000187 0.000216 10 C -0.055692 -0.052597 -0.055786 -0.006374 0.001081 0.000010 11 C 0.093220 -0.055742 -0.018459 -0.020956 -0.010525 0.000217 12 H 0.000460 -0.006382 -0.020995 -0.000005 -0.000011 0.000398 13 H 0.000187 0.001082 -0.010554 -0.000011 0.000000 -0.000016 14 H 0.000216 0.000010 0.000216 0.000396 -0.000016 0.000004 15 H -0.010526 0.001080 0.000187 -0.000562 -0.000291 -0.000016 16 H -0.020976 -0.006384 0.000461 0.000957 -0.000562 0.000397 7 8 9 10 11 12 1 C 0.003385 0.000556 -0.018446 -0.055692 0.093220 0.000460 2 C -0.044480 -0.049746 -0.055766 -0.052597 -0.055742 -0.006382 3 C 0.387648 0.397075 0.093485 -0.055786 -0.018459 -0.020995 4 H -0.000042 0.001855 0.000460 -0.006374 -0.020956 -0.000005 5 H -0.000062 -0.000042 0.000187 0.001081 -0.010525 -0.000011 6 H -0.002378 0.002275 0.000216 0.000010 0.000217 0.000398 7 H 0.471760 -0.024073 -0.010560 0.001083 0.000187 -0.000562 8 H -0.024073 0.474400 -0.020985 -0.006379 0.000461 0.000958 9 C -0.010560 -0.020985 5.373002 0.438343 -0.112853 0.397077 10 C 0.001083 -0.006379 0.438343 5.303650 0.438552 -0.049732 11 C 0.000187 0.000461 -0.112853 0.438552 5.372888 0.000556 12 H -0.000562 0.000958 0.397077 -0.049732 0.000556 0.474385 13 H -0.000291 -0.000562 0.387650 -0.044489 0.003386 -0.024072 14 H -0.000016 0.000397 -0.042382 0.407684 -0.042366 0.002274 15 H 0.000000 -0.000011 0.003385 -0.044477 0.387654 -0.000042 16 H -0.000011 -0.000005 0.000554 -0.049771 0.397094 0.001856 13 14 15 16 1 C 0.000187 0.000216 -0.010526 -0.020976 2 C 0.001082 0.000010 0.001080 -0.006384 3 C -0.010554 0.000216 0.000187 0.000461 4 H -0.000011 0.000396 -0.000562 0.000957 5 H 0.000000 -0.000016 -0.000291 -0.000562 6 H -0.000016 0.000004 -0.000016 0.000397 7 H -0.000291 -0.000016 0.000000 -0.000011 8 H -0.000562 0.000397 -0.000011 -0.000005 9 C 0.387650 -0.042382 0.003385 0.000554 10 C -0.044489 0.407684 -0.044477 -0.049771 11 C 0.003386 -0.042366 0.387654 0.397094 12 H -0.024072 0.002274 -0.000042 0.001856 13 H 0.471760 -0.002379 -0.000062 -0.000042 14 H -0.002379 0.468728 -0.002378 0.002275 15 H -0.000062 -0.002378 0.471739 -0.024075 16 H -0.000042 0.002275 -0.024075 0.474408 Mulliken atomic charges: 1 1 C -0.433318 2 C -0.225087 3 C -0.433380 4 H 0.223820 5 H 0.218385 6 H 0.207329 7 H 0.218414 8 H 0.223825 9 C -0.433367 10 C -0.225107 11 C -0.433314 12 H 0.223836 13 H 0.218413 14 H 0.207335 15 H 0.218394 16 H 0.223823 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008887 2 C -0.017759 3 C 0.008860 9 C 0.008882 10 C -0.017772 11 C 0.008903 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3728 YY= -35.6424 ZZ= -36.8762 XY= 0.0150 XZ= -2.0249 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4090 YY= 3.3214 ZZ= 2.0876 XY= 0.0150 XZ= -2.0249 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0004 ZZZ= 0.0003 XYY= 0.0000 XXY= -0.0004 XXZ= 0.0019 XZZ= 0.0012 YZZ= 0.0003 YYZ= 0.0004 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7381 YYYY= -308.2096 ZZZZ= -86.4938 XXXY= 0.1026 XXXZ= -13.2388 YYYX= 0.0291 YYYZ= 0.0211 ZZZX= -2.6525 ZZZY= 0.0068 XXYY= -111.4927 XXZZ= -73.4757 YYZZ= -68.8227 XXYZ= 0.0085 YYXZ= -4.0258 ZZXY= 0.0056 N-N= 2.317514523310D+02 E-N=-1.001843846101D+03 KE= 2.312268090382D+02 1|1|UNPC-LOFTUS-PC|FTS|RHF|3-21G|C6H10|CHRISTIAN LOFTUS|13-Dec-2010|0| |# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||TSOpt||0,1 |C,0.8424608481,0.8241737307,-1.8077735332|C,-0.4771520701,1.238574981 ,-1.9370854745|C,-1.5204503264,0.3870810537,-1.5956947299|H,1.08701096 09,-0.2010751535,-2.0152517851|H,1.6320649579,1.5157474433,-2.04443529 24|H,-0.6763358288,2.2950050546,-1.9788181505|H,-2.5322465526,0.745249 1321,-1.6710595254|H,-1.416738277,-0.6642295192,-1.7904140907|C,-1.318 4824551,0.2669846331,0.4111982382|C,0.0010740503,-0.1477250826,0.54080 76061|C,1.0445007687,0.7035447159,0.1995412276|H,-1.5627424371,1.29235 12033,0.6183598565|H,-2.1082928238,-0.4242865016,0.6479883131|H,0.1999 506355,-1.2042089279,0.5827611062|H,2.0563011263,0.3453141435,0.274900 5812|H,0.9407993432,1.7549159235,0.3940659127||Version=IA32W-G09RevA.0 2|State=1-A|HF=-231.6193224|RMSD=4.168e-009|RMSF=2.513e-005|Dipole=-0. 0001104,-0.000001,-0.0000259|Quadrupole=2.3822251,1.9204132,-4.3026383 ,0.1392335,-0.6855987,0.4228554|PG=C01 [X(C6H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 13 16:00:48 2010. 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=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=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=1,18=20,30=1/3; 99//99; ----- TSOpt ----- Redundant internal coordinates taken from checkpoint file: C:\Users\Christian Loftus\My Dropbox\Windows\Yr 3 Comp Lab\Module 3\Gaussian\Transition\chairtsopt.chk Charge = 0 Multiplicity = 1 C,0,0.8424608481,0.8241737307,-1.8077735332 C,0,-0.4771520701,1.238574981,-1.9370854745 C,0,-1.5204503264,0.3870810537,-1.5956947299 H,0,1.0870109609,-0.2010751535,-2.0152517851 H,0,1.6320649579,1.5157474433,-2.0444352924 H,0,-0.6763358288,2.2950050546,-1.9788181505 H,0,-2.5322465526,0.7452491321,-1.6710595254 H,0,-1.416738277,-0.6642295192,-1.7904140907 C,0,-1.3184824551,0.2669846331,0.4111982382 C,0,0.0010740503,-0.1477250826,0.5408076061 C,0,1.0445007687,0.7035447159,0.1995412276 H,0,-1.5627424371,1.2923512033,0.6183598565 H,0,-2.1082928238,-0.4242865016,0.6479883131 H,0,0.1999506355,-1.2042089279,0.5827611062 H,0,2.0563011263,0.3453141435,0.2749005812 H,0,0.9407993432,1.7549159235,0.3940659127 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6774 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.0211 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4577 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3925 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.677 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.8793 calculate D2E/DX2 analytically ! ! R12 R(2,11) 2.6771 calculate D2E/DX2 analytically ! ! R13 R(2,12) 2.777 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.777 calculate D2E/DX2 analytically ! ! R15 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R16 R(3,8) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(3,9) 2.0206 calculate D2E/DX2 analytically ! ! R18 R(3,10) 2.6769 calculate D2E/DX2 analytically ! ! R19 R(3,12) 2.3924 calculate D2E/DX2 analytically ! ! R20 R(3,13) 2.4572 calculate D2E/DX2 analytically ! ! R21 R(4,10) 2.7777 calculate D2E/DX2 analytically ! ! R22 R(4,11) 2.3928 calculate D2E/DX2 analytically ! ! R23 R(5,11) 2.4577 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.4572 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.3925 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.777 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(9,13) 1.076 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R32 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(11,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8797 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0049 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 113.8211 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5077 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.1902 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.1864 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.009 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.8682 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 113.8209 calculate D2E/DX2 analytically ! ! A10 A(10,9,12) 118.8764 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 119.0061 calculate D2E/DX2 analytically ! ! A12 A(12,9,13) 113.8217 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 120.5028 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 118.1874 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 118.1954 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 119.0175 calculate D2E/DX2 analytically ! ! A17 A(10,11,16) 118.8649 calculate D2E/DX2 analytically ! ! A18 A(15,11,16) 113.8248 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 35.8202 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -164.4896 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -177.7519 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -18.0617 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) 177.7775 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -35.8086 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 18.0866 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 164.5004 calculate D2E/DX2 analytically ! ! D9 D(12,9,10,11) -35.8076 calculate D2E/DX2 analytically ! ! D10 D(12,9,10,14) 164.496 calculate D2E/DX2 analytically ! ! D11 D(13,9,10,11) 177.767 calculate D2E/DX2 analytically ! ! D12 D(13,9,10,14) 18.0706 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,15) -177.7677 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,16) 35.8004 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,15) -18.0729 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,16) -164.5048 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 0.842461 0.824174 -1.807774 2 6 0 -0.477152 1.238575 -1.937085 3 6 0 -1.520450 0.387081 -1.595695 4 1 0 1.087011 -0.201075 -2.015252 5 1 0 1.632065 1.515747 -2.044435 6 1 0 -0.676336 2.295005 -1.978818 7 1 0 -2.532247 0.745249 -1.671060 8 1 0 -1.416738 -0.664230 -1.790414 9 6 0 -1.318482 0.266985 0.411198 10 6 0 0.001074 -0.147725 0.540808 11 6 0 1.044501 0.703545 0.199541 12 1 0 -1.562742 1.292351 0.618360 13 1 0 -2.108293 -0.424287 0.647988 14 1 0 0.199951 -1.204209 0.582761 15 1 0 2.056301 0.345314 0.274901 16 1 0 0.940799 1.754916 0.394066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389183 0.000000 3 C 2.412338 1.389266 0.000000 4 H 1.074238 2.127277 2.705700 0.000000 5 H 1.075991 2.130058 3.378403 1.801504 0.000000 6 H 2.121166 1.075853 2.121199 3.056327 2.437265 7 H 3.378398 2.130153 1.075963 3.756730 4.251419 8 H 2.705481 2.127205 1.074209 2.556135 3.756598 9 C 3.147058 2.676987 2.020602 3.448643 4.036741 10 C 2.677378 2.879320 2.676882 2.777687 3.480051 11 C 2.021060 2.677099 3.146744 2.392792 2.457709 12 H 3.448234 2.776995 2.392350 4.023360 4.164994 13 H 4.036876 3.479703 2.457232 4.165650 5.000315 14 H 3.200283 3.574254 3.199633 2.922811 4.043671 15 H 2.457691 3.479825 4.036585 2.546147 2.632339 16 H 2.392498 2.776952 3.447879 3.106781 2.545847 6 7 8 9 10 6 H 0.000000 7 H 2.437389 0.000000 8 H 3.056266 1.801453 0.000000 9 C 3.199593 2.457185 2.392470 0.000000 10 C 3.574119 3.479579 2.776970 1.389249 0.000000 11 C 3.199887 4.036584 3.447960 2.412276 1.389195 12 H 2.921706 2.545722 3.106721 1.074223 2.127288 13 H 4.042915 2.631641 2.545904 1.075977 2.130118 14 H 4.424259 4.042894 2.921852 2.121199 1.075858 15 H 4.043247 5.000148 4.164938 3.378443 2.130200 16 H 2.921883 4.164879 4.022711 2.705289 2.127125 11 12 13 14 15 11 C 0.000000 12 H 2.705516 0.000000 13 H 3.378345 1.801485 0.000000 14 H 2.121237 3.056332 2.437318 0.000000 15 H 1.075987 3.756637 4.251508 2.437588 0.000000 16 H 1.074232 2.555777 3.756376 3.056286 1.801533 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 0.979453 1.204628 0.256644 2 6 0 1.412592 -0.002325 -0.277664 3 6 0 0.975067 -1.207707 0.256833 4 1 0 0.825567 1.277006 1.317336 5 1 0 1.304632 2.123540 -0.199006 6 1 0 1.804322 -0.003135 -1.279666 7 1 0 1.297208 -2.127873 -0.198376 8 1 0 0.820806 -1.279125 1.317507 9 6 0 -0.979156 -1.204559 -0.256814 10 6 0 -1.412662 0.002257 0.277676 11 6 0 -0.975341 1.207713 -0.256634 12 1 0 -0.824976 -1.276604 -1.317471 13 1 0 -1.304333 -2.123630 0.198481 14 1 0 -1.804573 0.002737 1.279612 15 1 0 -1.297497 2.127872 0.198636 16 1 0 -0.820879 1.279169 -1.317299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908747 4.0326881 2.4712975 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7514523310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Users\Christian Loftus\My Dropb ox\Windows\Yr 3 Comp Lab\Module 3\Gaussian\Transition\chairtsopt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322431 A.U. after 1 cycles Convg = 0.3240D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.17D-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= 4.78D-08 6.73D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.01D-09 9.76D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.47D-10 2.96D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.63D-12 5.41D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.54D-14 8.60D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-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= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 298 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 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03229 -0.95519 -0.87206 Alpha occ. eigenvalues -- -0.76458 -0.74764 -0.65470 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50791 -0.50752 -0.50301 Alpha occ. eigenvalues -- -0.47900 -0.33703 -0.28111 Alpha virt. eigenvalues -- 0.14419 0.20666 0.28003 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34106 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57360 0.88002 0.88838 0.89365 Alpha virt. eigenvalues -- 0.93598 0.97947 0.98266 1.06961 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12132 1.14689 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28956 1.29578 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40627 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45971 1.48858 1.61266 1.62737 1.67682 Alpha virt. eigenvalues -- 1.77715 1.95819 2.00046 2.28242 2.30788 Alpha virt. eigenvalues -- 2.75397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372865 0.438558 -0.112839 0.397082 0.387651 -0.042381 2 C 0.438558 5.303663 0.438343 -0.049736 -0.044504 0.407689 3 C -0.112839 0.438343 5.373047 0.000552 0.003386 -0.042386 4 H 0.397082 -0.049736 0.000552 0.474370 -0.024081 0.002275 5 H 0.387651 -0.044504 0.003386 -0.024081 0.471786 -0.002381 6 H -0.042381 0.407689 -0.042386 0.002275 -0.002381 0.468749 7 H 0.003385 -0.044480 0.387648 -0.000042 -0.000062 -0.002378 8 H 0.000556 -0.049746 0.397075 0.001855 -0.000042 0.002275 9 C -0.018446 -0.055766 0.093485 0.000460 0.000187 0.000216 10 C -0.055692 -0.052597 -0.055786 -0.006374 0.001081 0.000010 11 C 0.093220 -0.055742 -0.018459 -0.020956 -0.010525 0.000217 12 H 0.000460 -0.006382 -0.020995 -0.000005 -0.000011 0.000398 13 H 0.000187 0.001082 -0.010554 -0.000011 0.000000 -0.000016 14 H 0.000216 0.000010 0.000216 0.000396 -0.000016 0.000004 15 H -0.010526 0.001080 0.000187 -0.000562 -0.000291 -0.000016 16 H -0.020976 -0.006384 0.000461 0.000957 -0.000562 0.000397 7 8 9 10 11 12 1 C 0.003385 0.000556 -0.018446 -0.055692 0.093220 0.000460 2 C -0.044480 -0.049746 -0.055766 -0.052597 -0.055742 -0.006382 3 C 0.387648 0.397075 0.093485 -0.055786 -0.018459 -0.020995 4 H -0.000042 0.001855 0.000460 -0.006374 -0.020956 -0.000005 5 H -0.000062 -0.000042 0.000187 0.001081 -0.010525 -0.000011 6 H -0.002378 0.002275 0.000216 0.000010 0.000217 0.000398 7 H 0.471760 -0.024073 -0.010560 0.001083 0.000187 -0.000562 8 H -0.024073 0.474400 -0.020985 -0.006379 0.000461 0.000958 9 C -0.010560 -0.020985 5.373002 0.438343 -0.112853 0.397077 10 C 0.001083 -0.006379 0.438343 5.303650 0.438552 -0.049732 11 C 0.000187 0.000461 -0.112853 0.438552 5.372888 0.000556 12 H -0.000562 0.000958 0.397077 -0.049732 0.000556 0.474385 13 H -0.000291 -0.000562 0.387650 -0.044489 0.003386 -0.024072 14 H -0.000016 0.000397 -0.042382 0.407684 -0.042366 0.002274 15 H 0.000000 -0.000011 0.003385 -0.044477 0.387654 -0.000042 16 H -0.000011 -0.000005 0.000554 -0.049771 0.397094 0.001856 13 14 15 16 1 C 0.000187 0.000216 -0.010526 -0.020976 2 C 0.001082 0.000010 0.001080 -0.006384 3 C -0.010554 0.000216 0.000187 0.000461 4 H -0.000011 0.000396 -0.000562 0.000957 5 H 0.000000 -0.000016 -0.000291 -0.000562 6 H -0.000016 0.000004 -0.000016 0.000397 7 H -0.000291 -0.000016 0.000000 -0.000011 8 H -0.000562 0.000397 -0.000011 -0.000005 9 C 0.387650 -0.042382 0.003385 0.000554 10 C -0.044489 0.407684 -0.044477 -0.049771 11 C 0.003386 -0.042366 0.387654 0.397094 12 H -0.024072 0.002274 -0.000042 0.001856 13 H 0.471760 -0.002379 -0.000062 -0.000042 14 H -0.002379 0.468728 -0.002378 0.002275 15 H -0.000062 -0.002378 0.471739 -0.024075 16 H -0.000042 0.002275 -0.024075 0.474408 Mulliken atomic charges: 1 1 C -0.433318 2 C -0.225087 3 C -0.433380 4 H 0.223820 5 H 0.218385 6 H 0.207329 7 H 0.218414 8 H 0.223825 9 C -0.433367 10 C -0.225107 11 C -0.433314 12 H 0.223836 13 H 0.218413 14 H 0.207335 15 H 0.218394 16 H 0.223823 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008887 2 C -0.017759 3 C 0.008860 9 C 0.008882 10 C -0.017772 11 C 0.008903 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084206 2 C -0.212322 3 C 0.084127 4 H -0.009700 5 H 0.017987 6 H 0.027425 7 H 0.017977 8 H -0.009725 9 C 0.084227 10 C -0.212330 11 C 0.084125 12 H -0.009719 13 H 0.017967 14 H 0.027438 15 H 0.018031 16 H -0.009714 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092492 2 C -0.184897 3 C 0.092379 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092476 10 C -0.184892 11 C 0.092442 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3728 YY= -35.6424 ZZ= -36.8762 XY= 0.0150 XZ= -2.0249 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4090 YY= 3.3214 ZZ= 2.0876 XY= 0.0150 XZ= -2.0249 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0004 ZZZ= 0.0003 XYY= 0.0000 XXY= -0.0004 XXZ= 0.0019 XZZ= 0.0012 YZZ= 0.0003 YYZ= 0.0004 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7381 YYYY= -308.2096 ZZZZ= -86.4938 XXXY= 0.1026 XXXZ= -13.2388 YYYX= 0.0291 YYYZ= 0.0211 ZZZX= -2.6525 ZZZY= 0.0068 XXYY= -111.4927 XXZZ= -73.4757 YYZZ= -68.8227 XXYZ= 0.0085 YYXZ= -4.0258 ZZXY= 0.0056 N-N= 2.317514523310D+02 E-N=-1.001843846086D+03 KE= 2.312268090350D+02 Exact polarizability: 64.164 0.015 70.944 -5.797 0.010 49.764 Approx polarizability: 63.865 0.013 69.198 -7.394 0.013 45.876 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 --- -817.8952 -5.8901 -0.0010 -0.0009 -0.0007 1.9577 Low frequencies --- 3.7445 209.4319 395.7450 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0369186 2.5567730 0.4526163 Diagonal vibrational hyperpolarizability: -0.0044100 -0.0491903 0.0007441 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 -- -817.8952 209.4318 395.7450 Red. masses -- 9.8842 2.2190 6.7641 Frc consts -- 3.8957 0.0573 0.6242 IR Inten -- 5.8414 1.5734 0.0000 Raman Activ -- 0.0003 0.0000 16.9452 Depolar (P) -- 0.2914 0.6175 0.3825 Depolar (U) -- 0.4513 0.7635 0.5534 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 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 4 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 5 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 6 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.24 -0.01 0.02 8 1 0.20 -0.05 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 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 13 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 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 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.1112 421.9685 497.0147 Red. masses -- 4.3756 1.9981 1.8038 Frc consts -- 0.4528 0.2096 0.2625 IR Inten -- 0.0006 6.3591 0.0000 Raman Activ -- 17.2313 0.0011 3.8803 Depolar (P) -- 0.7500 0.7452 0.5428 Depolar (U) -- 0.8571 0.8540 0.7036 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 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.03 -0.36 0.08 5 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 6 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 -0.25 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 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 12 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 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 0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.9603 574.6377 876.1300 Red. masses -- 1.5776 2.6373 1.6025 Frc consts -- 0.2591 0.5131 0.7247 IR Inten -- 1.2901 0.0000 171.3616 Raman Activ -- 0.0000 36.1810 0.0032 Depolar (P) -- 0.6887 0.7495 0.7216 Depolar (U) -- 0.8156 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 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.03 0.03 5 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 6 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.34 0.00 -0.18 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 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 13 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 0.03 -0.11 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.32 0.00 -0.17 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 -- 876.6030 905.0889 909.5144 Red. masses -- 1.3911 1.1814 1.1446 Frc consts -- 0.6298 0.5702 0.5579 IR Inten -- 0.0569 30.1974 0.0012 Raman Activ -- 9.7599 0.0001 0.7401 Depolar (P) -- 0.7224 0.5698 0.7500 Depolar (U) -- 0.8388 0.7259 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 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 4 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.19 -0.07 5 1 0.30 0.02 0.15 -0.42 0.02 -0.17 0.21 0.11 0.26 6 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 0.30 -0.02 0.15 0.42 0.02 0.17 -0.21 0.11 -0.26 8 1 -0.13 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 9 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 11 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 12 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.19 0.07 13 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 14 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.20 -0.11 0.25 16 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.0414 1087.2479 1097.1511 Red. masses -- 1.2973 1.9461 1.2731 Frc consts -- 0.7937 1.3554 0.9029 IR Inten -- 3.4974 0.0000 38.5254 Raman Activ -- 0.0000 36.3064 0.0000 Depolar (P) -- 0.2845 0.1281 0.7416 Depolar (U) -- 0.4429 0.2272 0.8517 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 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 3 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 5 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 6 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 7 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 8 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.24 -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 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 11 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 13 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 14 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 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 0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.3739 1135.4023 1137.1335 Red. masses -- 1.0525 1.7025 1.0261 Frc consts -- 0.7604 1.2931 0.7817 IR Inten -- 0.0000 4.2895 2.7702 Raman Activ -- 3.5547 0.0000 0.0000 Depolar (P) -- 0.7500 0.5339 0.4748 Depolar (U) -- 0.8571 0.6962 0.6439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 5 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 6 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 -0.26 -0.16 0.10 0.31 0.26 -0.10 0.24 0.12 -0.06 8 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 9 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 10 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 11 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 13 1 -0.26 0.16 0.10 0.31 -0.27 -0.09 -0.24 0.12 0.06 14 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 0.26 0.16 -0.10 0.31 0.26 -0.10 0.24 0.12 -0.06 16 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.8691 1221.8309 1247.1782 Red. masses -- 1.2573 1.1709 1.2331 Frc consts -- 1.0052 1.0299 1.1300 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9565 12.5510 7.7188 Depolar (P) -- 0.6640 0.0858 0.7500 Depolar (U) -- 0.7981 0.1580 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 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 4 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 5 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.07 0.09 6 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 8 1 0.16 0.00 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 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.07 -0.09 14 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 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 -- 1266.9679 1367.9194 1391.5984 Red. masses -- 1.3424 1.4595 1.8727 Frc consts -- 1.2696 1.6091 2.1367 IR Inten -- 6.1841 2.9399 0.0000 Raman Activ -- 0.0001 0.0000 23.8730 Depolar (P) -- 0.7039 0.4982 0.2105 Depolar (U) -- 0.8262 0.6650 0.3478 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 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 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 -0.06 -0.20 -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 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 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 -- 1411.9637 1414.4487 1575.2771 Red. masses -- 1.3652 1.9623 1.4004 Frc consts -- 1.6036 2.3131 2.0474 IR Inten -- 0.0001 1.1740 4.9209 Raman Activ -- 26.1141 0.0024 0.0000 Depolar (P) -- 0.7500 0.7450 0.2222 Depolar (U) -- 0.8571 0.8539 0.3636 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 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 6 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.08 -0.20 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 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 14 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9753 1677.7362 1679.4543 Red. masses -- 1.2438 1.4327 1.2233 Frc consts -- 1.8900 2.3760 2.0329 IR Inten -- 0.0000 0.1977 11.5191 Raman Activ -- 18.3295 0.0026 0.0000 Depolar (P) -- 0.7500 0.7497 0.7484 Depolar (U) -- 0.8571 0.8569 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.02 0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 4 1 0.08 0.26 -0.02 -0.11 -0.33 0.03 0.07 0.33 -0.05 5 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 -0.07 0.15 0.32 6 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.30 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 0.11 -0.35 -0.03 0.07 -0.32 -0.05 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 11 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 12 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 13 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.05 31 32 33 A A A Frequencies -- 1680.6969 1732.1063 3299.2814 Red. masses -- 1.2187 2.5189 1.0605 Frc consts -- 2.0282 4.4526 6.8012 IR Inten -- 0.0000 0.0000 18.5443 Raman Activ -- 18.7454 3.3499 1.1241 Depolar (P) -- 0.7470 0.7500 0.7489 Depolar (U) -- 0.8552 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 -0.02 0.12 0.03 -0.01 -0.03 -0.01 2 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 6 -0.01 -0.05 0.03 0.02 0.11 -0.03 0.00 0.02 -0.01 4 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.30 5 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.12 0.37 -0.19 6 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 7 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 0.09 -0.27 -0.14 8 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.20 9 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 10 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 -0.01 0.03 -0.01 12 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.21 13 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.09 0.27 -0.14 14 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 15 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.12 -0.37 -0.19 16 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 -0.05 -0.01 0.30 34 35 36 A A A Frequencies -- 3299.8254 3304.0585 3306.1759 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7934 6.8406 6.8079 IR Inten -- 0.4372 0.0533 42.0949 Raman Activ -- 47.5631 147.6793 0.1650 Depolar (P) -- 0.7497 0.2730 0.3688 Depolar (U) -- 0.8570 0.4289 0.5389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 4 1 0.05 -0.01 -0.28 0.04 -0.01 -0.24 0.05 -0.02 -0.33 5 1 -0.09 -0.27 0.14 -0.11 -0.30 0.16 -0.11 -0.30 0.16 6 1 -0.02 0.00 0.04 0.14 0.00 -0.36 -0.01 0.00 0.02 7 1 0.12 -0.36 -0.19 -0.10 0.29 0.15 0.11 -0.32 -0.17 8 1 -0.06 -0.01 0.35 0.04 0.01 -0.22 -0.06 -0.02 0.34 9 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 12 1 -0.06 0.02 0.36 -0.04 0.01 0.21 0.06 -0.02 -0.34 13 1 0.13 0.37 -0.19 0.10 0.28 -0.14 -0.11 -0.32 0.17 14 1 -0.02 0.00 0.04 -0.14 0.00 0.36 0.00 0.00 -0.01 15 1 -0.09 0.27 0.14 0.11 -0.31 -0.16 0.10 -0.30 -0.16 16 1 0.05 0.01 -0.28 -0.04 -0.01 0.24 -0.05 -0.01 0.33 37 38 39 A A A Frequencies -- 3316.8654 3319.4754 3372.6465 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0501 7.0340 7.4700 IR Inten -- 26.6495 0.0024 6.2369 Raman Activ -- 0.0209 321.2520 0.0335 Depolar (P) -- 0.1463 0.1401 0.6360 Depolar (U) -- 0.2552 0.2458 0.7775 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 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.37 5 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.30 0.14 6 1 -0.23 0.00 0.57 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.02 0.08 0.04 -0.04 0.13 0.06 0.10 -0.28 -0.14 8 1 0.04 0.01 -0.21 0.04 0.02 -0.27 0.06 0.03 -0.35 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 -0.06 0.03 0.36 13 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 14 1 -0.23 0.00 0.58 0.21 0.00 -0.51 0.00 0.00 0.00 15 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.30 -0.14 16 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 0.06 0.03 -0.37 40 41 42 A A A Frequencies -- 3378.2636 3378.6388 3383.1464 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4944 7.4896 7.5002 IR Inten -- 0.0017 0.0190 43.2567 Raman Activ -- 124.2492 93.7199 0.0400 Depolar (P) -- 0.6455 0.7474 0.7444 Depolar (U) -- 0.7845 0.8555 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 -0.02 -0.04 -0.01 0.02 0.05 -0.01 0.02 0.04 4 1 -0.06 0.03 0.39 -0.05 0.02 0.33 0.05 -0.03 -0.36 5 1 -0.11 -0.31 0.15 -0.08 -0.25 0.12 0.09 0.26 -0.13 6 1 -0.06 0.00 0.16 0.01 0.00 -0.02 0.06 0.00 -0.16 7 1 -0.08 0.25 0.12 0.10 -0.31 -0.15 0.09 -0.28 -0.13 8 1 -0.05 -0.02 0.30 0.06 0.03 -0.41 0.06 0.03 -0.37 9 6 -0.01 -0.03 0.05 -0.01 -0.02 0.04 -0.01 -0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 -0.01 0.02 0.03 0.01 -0.02 -0.05 -0.01 0.02 0.04 12 1 0.07 -0.03 -0.40 0.05 -0.02 -0.32 0.06 -0.03 -0.37 13 1 0.11 0.32 -0.16 0.08 0.23 -0.11 0.09 0.27 -0.13 14 1 0.06 0.00 -0.16 -0.01 0.00 0.02 0.06 0.00 -0.16 15 1 0.08 -0.24 -0.12 -0.11 0.32 0.15 0.09 -0.26 -0.13 16 1 0.05 0.02 -0.29 -0.06 -0.03 0.42 0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.11489 447.52810 730.28082 X 0.99990 0.00105 -0.01381 Y -0.00105 1.00000 0.00002 Z 0.01381 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19354 0.11860 Rotational constants (GHZ): 4.59087 4.03269 2.47130 1 imaginary frequencies ignored. Zero-point vibrational energy 400706.9 (Joules/Mol) 95.77124 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.33 569.39 603.01 607.12 715.09 (Kelvin) 759.62 826.77 1260.55 1261.23 1302.22 1308.59 1466.17 1564.31 1578.55 1593.26 1633.59 1636.08 1675.98 1757.94 1794.41 1822.88 1968.13 2002.20 2031.50 2035.07 2266.47 2310.64 2413.89 2416.36 2418.14 2492.11 4746.92 4747.71 4753.80 4756.84 4772.22 4775.98 4852.48 4860.56 4861.10 4867.59 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.851 73.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.890 7.782 Vibration 1 0.642 1.826 2.049 Vibration 2 0.762 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 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815604D-57 -57.088521 -131.451177 Total V=0 0.129479D+14 13.112200 30.191956 Vib (Bot) 0.217481D-69 -69.662579 -160.404017 Vib (Bot) 1 0.948573D+00 -0.022929 -0.052796 Vib (Bot) 2 0.451780D+00 -0.345073 -0.794560 Vib (Bot) 3 0.419241D+00 -0.377536 -0.869309 Vib (Bot) 4 0.415493D+00 -0.381436 -0.878290 Vib (Bot) 5 0.331556D+00 -0.479443 -1.103959 Vib (Bot) 6 0.303494D+00 -0.517850 -1.192394 Vib (Bot) 7 0.266602D+00 -0.574136 -1.321997 Vib (V=0) 0.345256D+01 0.538141 1.239116 Vib (V=0) 1 0.157228D+01 0.196531 0.452529 Vib (V=0) 2 0.117387D+01 0.069621 0.160309 Vib (V=0) 3 0.115251D+01 0.061643 0.141938 Vib (V=0) 4 0.115010D+01 0.060737 0.139852 Vib (V=0) 5 0.109994D+01 0.041369 0.095257 Vib (V=0) 6 0.108490D+01 0.035390 0.081488 Vib (V=0) 7 0.106664D+01 0.028016 0.064510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128310D+06 5.108261 11.762206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001967 -0.000006633 -0.000030140 2 6 0.000009025 0.000040634 0.000029736 3 6 -0.000006475 -0.000028384 0.000060987 4 1 -0.000001318 -0.000005323 0.000028373 5 1 0.000006425 -0.000005415 0.000011628 6 1 0.000003358 0.000002383 0.000000945 7 1 -0.000018516 0.000006567 -0.000007011 8 1 -0.000005309 -0.000028242 0.000002732 9 6 -0.000051795 0.000016799 -0.000085528 10 6 0.000060716 -0.000036501 -0.000042136 11 6 -0.000003433 0.000023874 0.000034397 12 1 -0.000002934 0.000011052 0.000007547 13 1 -0.000010517 -0.000001202 0.000009226 14 1 0.000005183 0.000004784 -0.000003254 15 1 -0.000003949 -0.000002823 -0.000006588 16 1 0.000017571 0.000008431 -0.000010914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085528 RMS 0.000025132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062183 RMS 0.000015129 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. Eigenvalues --- -0.04726 0.00862 0.01064 0.01342 0.01373 Eigenvalues --- 0.01665 0.02140 0.02442 0.02620 0.03174 Eigenvalues --- 0.03309 0.03567 0.04083 0.04270 0.04640 Eigenvalues --- 0.04709 0.08260 0.09004 0.11809 0.12431 Eigenvalues --- 0.12505 0.12599 0.13011 0.13476 0.15932 Eigenvalues --- 0.16007 0.18256 0.19582 0.31877 0.35362 Eigenvalues --- 0.35768 0.36313 0.36316 0.37517 0.38647 Eigenvalues --- 0.38986 0.39279 0.39707 0.40198 0.48202 Eigenvalues --- 0.48836 0.513031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R5 R23 R6 R20 1 0.37805 -0.37802 -0.19689 -0.19682 0.19675 R24 D5 D11 D13 D3 1 0.19670 -0.16623 -0.16618 -0.16617 -0.16610 Angle between quadratic step and forces= 76.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028603 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62517 0.00002 0.00000 0.00016 0.00016 2.62534 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 5.05951 -0.00001 0.00000 -0.00117 -0.00117 5.05834 R5 3.81925 0.00000 0.00000 -0.00119 -0.00119 3.81806 R6 4.64436 0.00000 0.00000 -0.00105 -0.00105 4.64331 R7 4.52117 0.00000 0.00000 -0.00047 -0.00047 4.52070 R8 2.62533 0.00005 0.00000 0.00000 0.00000 2.62534 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 5.05877 -0.00001 0.00000 -0.00043 -0.00043 5.05834 R11 5.44113 -0.00001 0.00000 -0.00058 -0.00058 5.44054 R12 5.05898 0.00000 0.00000 -0.00064 -0.00064 5.05834 R13 5.24776 0.00001 0.00000 -0.00023 -0.00023 5.24753 R14 5.24768 0.00001 0.00000 -0.00015 -0.00015 5.24753 R15 2.03327 0.00003 0.00000 0.00006 0.00006 2.03333 R16 2.02996 0.00003 0.00000 0.00006 0.00006 2.03002 R17 3.81838 -0.00004 0.00000 -0.00032 -0.00032 3.81806 R18 5.05857 0.00000 0.00000 -0.00023 -0.00023 5.05834 R19 4.52089 0.00000 0.00000 -0.00019 -0.00019 4.52070 R20 4.64350 -0.00001 0.00000 -0.00019 -0.00019 4.64331 R21 5.24907 -0.00002 0.00000 -0.00154 -0.00154 5.24753 R22 4.52172 0.00000 0.00000 -0.00102 -0.00102 4.52070 R23 4.64440 -0.00001 0.00000 -0.00109 -0.00109 4.64331 R24 4.64341 -0.00001 0.00000 -0.00010 -0.00010 4.64331 R25 4.52111 -0.00001 0.00000 -0.00041 -0.00041 4.52070 R26 5.24771 0.00001 0.00000 -0.00018 -0.00018 5.24753 R27 2.62530 0.00006 0.00000 0.00004 0.00004 2.62534 R28 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R29 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R30 2.62520 0.00001 0.00000 0.00014 0.00014 2.62534 R31 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R32 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R33 2.03001 0.00000 0.00000 0.00001 0.00002 2.03002 A1 2.07484 0.00001 0.00000 -0.00010 -0.00010 2.07474 A2 2.07703 0.00001 0.00000 0.00005 0.00005 2.07707 A3 1.98655 -0.00001 0.00000 -0.00004 -0.00004 1.98651 A4 2.10326 0.00000 0.00000 -0.00011 -0.00011 2.10314 A5 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A6 2.06274 0.00001 0.00000 0.00009 0.00009 2.06283 A7 2.07710 -0.00001 0.00000 -0.00002 -0.00002 2.07707 A8 2.07464 0.00001 0.00000 0.00010 0.00010 2.07474 A9 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A10 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A11 2.07705 0.00000 0.00000 0.00003 0.00003 2.07707 A12 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A13 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A14 2.06276 0.00001 0.00000 0.00007 0.00007 2.06283 A15 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A16 2.07725 -0.00001 0.00000 -0.00017 -0.00017 2.07707 A17 2.07458 0.00003 0.00000 0.00016 0.00016 2.07474 A18 1.98662 -0.00001 0.00000 -0.00010 -0.00010 1.98651 D1 0.62518 -0.00002 0.00000 -0.00015 -0.00015 0.62503 D2 -2.87089 -0.00001 0.00000 -0.00015 -0.00015 -2.87103 D3 -3.10236 0.00000 0.00000 -0.00033 -0.00033 -3.10268 D4 -0.31524 0.00001 0.00000 -0.00033 -0.00033 -0.31556 D5 3.10280 0.00002 0.00000 -0.00012 -0.00012 3.10268 D6 -0.62498 0.00001 0.00000 -0.00005 -0.00005 -0.62503 D7 0.31567 0.00001 0.00000 -0.00011 -0.00011 0.31556 D8 2.87107 0.00000 0.00000 -0.00004 -0.00004 2.87103 D9 -0.62496 0.00001 0.00000 -0.00007 -0.00007 -0.62503 D10 2.87100 0.00000 0.00000 0.00004 0.00004 2.87103 D11 3.10262 0.00002 0.00000 0.00006 0.00006 3.10268 D12 0.31539 0.00001 0.00000 0.00017 0.00017 0.31556 D13 -3.10263 0.00000 0.00000 -0.00005 -0.00005 -3.10268 D14 0.62483 -0.00001 0.00000 0.00020 0.00020 0.62503 D15 -0.31543 0.00001 0.00000 -0.00013 -0.00013 -0.31556 D16 -2.87115 0.00000 0.00000 0.00012 0.00012 -2.87103 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001023 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-4.671257D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,5) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6774 -DE/DX = 0.0 ! ! R5 R(1,11) 2.0211 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4577 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = 0.0001 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.677 -DE/DX = 0.0 ! ! R11 R(2,10) 2.8793 -DE/DX = 0.0 ! ! R12 R(2,11) 2.6771 -DE/DX = 0.0 ! ! R13 R(2,12) 2.777 -DE/DX = 0.0 ! ! R14 R(2,16) 2.777 -DE/DX = 0.0 ! ! R15 R(3,7) 1.076 -DE/DX = 0.0 ! ! R16 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R17 R(3,9) 2.0206 -DE/DX = 0.0 ! ! R18 R(3,10) 2.6769 -DE/DX = 0.0 ! ! R19 R(3,12) 2.3924 -DE/DX = 0.0 ! ! R20 R(3,13) 2.4572 -DE/DX = 0.0 ! ! R21 R(4,10) 2.7777 -DE/DX = 0.0 ! ! R22 R(4,11) 2.3928 -DE/DX = 0.0 ! ! R23 R(5,11) 2.4577 -DE/DX = 0.0 ! ! R24 R(7,9) 2.4572 -DE/DX = 0.0 ! ! R25 R(8,9) 2.3925 -DE/DX = 0.0 ! ! R26 R(8,10) 2.777 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3892 -DE/DX = 0.0001 ! ! R28 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,13) 1.076 -DE/DX = 0.0 ! ! R30 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R31 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(11,15) 1.076 -DE/DX = 0.0 ! ! R33 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8797 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0049 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.8211 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5077 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1902 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1864 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.009 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.8682 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.8209 -DE/DX = 0.0 ! ! A10 A(10,9,12) 118.8764 -DE/DX = 0.0 ! ! A11 A(10,9,13) 119.0061 -DE/DX = 0.0 ! ! A12 A(12,9,13) 113.8217 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.5028 -DE/DX = 0.0 ! ! A14 A(9,10,14) 118.1874 -DE/DX = 0.0 ! ! A15 A(11,10,14) 118.1954 -DE/DX = 0.0 ! ! A16 A(10,11,15) 119.0175 -DE/DX = 0.0 ! ! A17 A(10,11,16) 118.8649 -DE/DX = 0.0 ! ! A18 A(15,11,16) 113.8248 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 35.8202 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -164.4896 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -177.7519 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -18.0617 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 177.7775 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -35.8086 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 18.0866 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 164.5004 -DE/DX = 0.0 ! ! D9 D(12,9,10,11) -35.8076 -DE/DX = 0.0 ! ! D10 D(12,9,10,14) 164.496 -DE/DX = 0.0 ! ! D11 D(13,9,10,11) 177.767 -DE/DX = 0.0 ! ! D12 D(13,9,10,14) 18.0706 -DE/DX = 0.0 ! ! D13 D(9,10,11,15) -177.7677 -DE/DX = 0.0 ! ! D14 D(9,10,11,16) 35.8004 -DE/DX = 0.0 ! ! D15 D(14,10,11,15) -18.0729 -DE/DX = 0.0 ! ! D16 D(14,10,11,16) -164.5048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-LOFTUS-PC|Freq|RHF|3-21G|C6H10|CHRISTIAN LOFTUS|13-Dec-2010|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||TSOp t||0,1|C,0.8424608481,0.8241737307,-1.8077735332|C,-0.4771520701,1.238 574981,-1.9370854745|C,-1.5204503264,0.3870810537,-1.5956947299|H,1.08 70109609,-0.2010751535,-2.0152517851|H,1.6320649579,1.5157474433,-2.04 44352924|H,-0.6763358288,2.2950050546,-1.9788181505|H,-2.5322465526,0. 7452491321,-1.6710595254|H,-1.416738277,-0.6642295192,-1.7904140907|C, -1.3184824551,0.2669846331,0.4111982382|C,0.0010740503,-0.1477250826,0 .5408076061|C,1.0445007687,0.7035447159,0.1995412276|H,-1.5627424371,1 .2923512033,0.6183598565|H,-2.1082928238,-0.4242865016,0.6479883131|H, 0.1999506355,-1.2042089279,0.5827611062|H,2.0563011263,0.3453141435,0. 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 13 16:01:05 2010.