Entering Link 1 = C:\G09W\l1.exe PID= 1152. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 15-Feb-2010 ****************************************** %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope b\b.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.23203 0.77812 -0.44907 H 0.25611 -0.20848 -0.87671 C -1.00163 1.40424 -0.3314 H -1.08643 2.38959 0.08725 C 1.43708 1.34245 -0.05161 H 1.4741 2.32469 0.38106 H -1.90488 0.92513 -0.65452 H 2.36473 0.81673 -0.16494 C 0.05282 1.99282 2.28583 H 0.0188 2.97214 2.72925 C 1.29093 1.3748 2.17215 H 1.38572 0.39748 1.73715 C -1.1445 1.42986 1.8638 H -1.17137 0.45528 1.41345 H 2.18796 1.85298 2.51343 H -2.07586 1.94974 1.97357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.5011 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.3543 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.074 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0723 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.9935 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.5078 calculate D2E/DX2 analytically ! ! R11 R(4,13) 2.02 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0723 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.2288 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.0237 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.3996 calculate D2E/DX2 analytically ! ! R17 R(6,11) 2.0356 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3884 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.3887 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R22 R(11,15) 1.0723 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.0739 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.855 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.8471 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.2979 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.1265 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.4281 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 117.4454 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.1229 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 121.4139 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 117.4631 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.855 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 117.8471 calculate D2E/DX2 analytically ! ! A12 A(11,9,13) 124.2979 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 121.1265 calculate D2E/DX2 analytically ! ! A14 A(9,11,15) 121.4281 calculate D2E/DX2 analytically ! ! A15 A(12,11,15) 117.4454 calculate D2E/DX2 analytically ! ! A16 A(9,13,14) 121.1229 calculate D2E/DX2 analytically ! ! A17 A(9,13,16) 121.4139 calculate D2E/DX2 analytically ! ! A18 A(14,13,16) 117.4631 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -179.9552 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 0.002 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 179.9571 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 179.9584 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) 0.0104 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 0.0012 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,8) -179.9468 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -179.9552 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,15) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(13,9,11,12) 0.002 calculate D2E/DX2 analytically ! ! D12 D(13,9,11,15) 179.9571 calculate D2E/DX2 analytically ! ! D13 D(10,9,13,14) 179.9584 calculate D2E/DX2 analytically ! ! D14 D(10,9,13,16) 0.0104 calculate D2E/DX2 analytically ! ! D15 D(11,9,13,14) 0.0012 calculate D2E/DX2 analytically ! ! D16 D(11,9,13,16) -179.9468 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 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 0.232029 0.778121 -0.449065 2 1 0 0.256113 -0.208480 -0.876713 3 6 0 -1.001635 1.404235 -0.331404 4 1 0 -1.086428 2.389586 0.087248 5 6 0 1.437081 1.342451 -0.051606 6 1 0 1.474101 2.324686 0.381065 7 1 0 -1.904877 0.925133 -0.654518 8 1 0 2.364733 0.816734 -0.164942 9 6 0 0.052820 1.992817 2.285829 10 1 0 0.018805 2.972138 2.729246 11 6 0 1.290933 1.374802 2.172155 12 1 0 1.385720 0.397477 1.737153 13 6 0 -1.144499 1.429864 1.863803 14 1 0 -1.171372 0.455277 1.413449 15 1 0 2.187962 1.852982 2.513435 16 1 0 -2.075862 1.949743 1.973572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075567 0.000000 3 C 1.388448 2.116634 0.000000 4 H 2.150065 3.079218 1.073953 0.000000 5 C 1.388738 2.116808 2.455492 2.735666 0.000000 6 H 2.150284 3.079356 2.735710 2.578148 1.073946 7 H 2.151787 2.450372 1.072282 1.834312 3.421453 8 H 2.151893 2.450298 3.421301 3.801049 1.072269 9 C 2.997874 3.858589 2.882396 2.507801 2.793342 10 H 3.867924 4.814103 3.587086 2.922508 3.521438 11 C 2.889308 3.587929 3.394781 3.320914 2.228793 12 H 2.501089 2.911270 3.315412 3.578017 2.023679 13 C 2.769288 3.486590 2.200000 2.020046 3.215741 14 H 2.354299 2.779052 1.993450 2.346823 3.120496 15 H 3.709098 4.413023 4.297442 4.110469 2.721011 16 H 3.545169 4.268507 2.600856 2.175007 4.100112 6 7 8 9 10 6 H 0.000000 7 H 3.801141 0.000000 8 H 1.834467 4.298954 0.000000 9 C 2.399646 3.690280 3.568528 0.000000 10 H 2.837434 4.397799 4.304122 1.075567 0.000000 11 C 2.035641 4.290161 2.631826 1.388448 2.116634 12 H 2.358161 4.102017 2.179956 2.150065 3.079218 13 C 3.139472 2.678595 4.099566 1.388738 2.116808 14 H 3.399858 2.243944 3.889217 2.150284 3.079356 15 H 2.297630 5.258152 2.877283 2.151787 2.450372 16 H 3.908823 2.825937 5.057255 2.151893 2.450298 11 12 13 14 15 11 C 0.000000 12 H 1.073953 0.000000 13 C 2.455492 2.735666 0.000000 14 H 2.735710 2.578148 1.073946 0.000000 15 H 1.072282 1.834312 3.421453 3.801141 0.000000 16 H 3.421301 3.801049 1.072269 1.834467 4.298954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436652 0.358437 -0.214584 2 1 0 -2.089636 0.552244 -1.046986 3 6 0 -1.381604 -0.938318 0.278553 4 1 0 -0.748112 -1.190275 1.108362 5 6 0 -0.704563 1.421918 0.296932 6 1 0 -0.037220 1.287851 1.127618 7 1 0 -1.968551 -1.725636 -0.152042 8 1 0 -0.783541 2.406643 -0.120011 9 6 0 1.442015 -0.363369 0.209120 10 1 0 2.106416 -0.568560 1.029675 11 6 0 1.393594 0.936289 -0.277021 12 1 0 0.748334 1.199701 -1.094106 13 6 0 0.688258 -1.415657 -0.294005 14 1 0 0.007808 -1.269742 -1.111964 15 1 0 1.996501 1.714834 0.147431 16 1 0 0.761711 -2.402864 0.118050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6413194 3.6321027 2.2585364 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1740239256 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) = -231.542142694 A.U. after 13 cycles Convg = 0.6429D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.70D-02 1.36D-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= 4.74D-03 2.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.57D-05 1.53D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.00D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.28D-09 8.00D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.14D-11 5.96D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17494 -11.17342 -11.16971 -11.16944 -11.16359 Alpha occ. eigenvalues -- -11.16358 -1.09905 -1.03808 -0.96090 -0.87598 Alpha occ. eigenvalues -- -0.78152 -0.74005 -0.66396 -0.64621 -0.61029 Alpha occ. eigenvalues -- -0.59499 -0.54580 -0.52786 -0.52300 -0.50700 Alpha occ. eigenvalues -- -0.44096 -0.32473 -0.25633 Alpha virt. eigenvalues -- 0.11562 0.17057 0.27708 0.28392 0.30615 Alpha virt. eigenvalues -- 0.30792 0.32047 0.35807 0.36571 0.37778 Alpha virt. eigenvalues -- 0.38720 0.38820 0.40557 0.53720 0.53819 Alpha virt. eigenvalues -- 0.57178 0.59841 0.84173 0.90576 0.92726 Alpha virt. eigenvalues -- 0.92839 0.99448 1.01290 1.05236 1.06081 Alpha virt. eigenvalues -- 1.06447 1.06786 1.14639 1.16609 1.19656 Alpha virt. eigenvalues -- 1.19980 1.27422 1.29773 1.33414 1.33816 Alpha virt. eigenvalues -- 1.36981 1.38119 1.39254 1.41282 1.43089 Alpha virt. eigenvalues -- 1.47929 1.56133 1.66655 1.67189 1.70076 Alpha virt. eigenvalues -- 1.74381 1.85892 1.92744 2.18213 2.22199 Alpha virt. eigenvalues -- 2.33401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298240 0.405331 0.425300 -0.047761 0.438160 -0.048797 2 H 0.405331 0.448353 -0.039137 0.001704 -0.038097 0.001710 3 C 0.425300 -0.039137 5.411432 0.402731 -0.093054 0.001737 4 H -0.047761 0.001704 0.402731 0.432108 0.001806 0.001232 5 C 0.438160 -0.038097 -0.093054 0.001806 5.404208 0.405136 6 H -0.048797 0.001710 0.001737 0.001232 0.405136 0.436041 7 H -0.046807 -0.001269 0.391847 -0.019214 0.002270 -0.000003 8 H -0.046803 -0.001304 0.002306 -0.000007 0.392449 -0.019476 9 C -0.014969 -0.000078 -0.028304 -0.010634 -0.036781 -0.014333 10 H -0.000095 0.000001 0.000080 0.000224 0.000155 0.000203 11 C -0.027379 0.000096 -0.008164 0.000273 0.021922 -0.022891 12 H -0.010865 0.000211 0.000211 0.000048 -0.021811 -0.001241 13 C -0.041127 0.000171 0.028135 -0.023216 -0.013606 0.000398 14 H -0.016788 0.000251 -0.027010 -0.001059 0.000451 0.000106 15 H 0.000762 -0.000004 0.000029 0.000000 -0.002692 -0.000904 16 H 0.001209 -0.000008 -0.005588 -0.001772 0.000111 -0.000004 7 8 9 10 11 12 1 C -0.046807 -0.046803 -0.014969 -0.000095 -0.027379 -0.010865 2 H -0.001269 -0.001304 -0.000078 0.000001 0.000096 0.000211 3 C 0.391847 0.002306 -0.028304 0.000080 -0.008164 0.000211 4 H -0.019214 -0.000007 -0.010634 0.000224 0.000273 0.000048 5 C 0.002270 0.392449 -0.036781 0.000155 0.021922 -0.021811 6 H -0.000003 -0.019476 -0.014333 0.000203 -0.022891 -0.001241 7 H 0.454739 -0.000041 0.000832 -0.000005 0.000031 -0.000001 8 H -0.000041 0.458053 0.001061 -0.000007 -0.004877 -0.001662 9 C 0.000832 0.001061 5.291382 0.405364 0.434932 -0.048293 10 H -0.000005 -0.000007 0.405364 0.448634 -0.038577 0.001705 11 C 0.000031 -0.004877 0.434932 -0.038577 5.394120 0.403508 12 H -0.000001 -0.001662 -0.048293 0.001705 0.403508 0.434005 13 C -0.003896 0.000105 0.428480 -0.038636 -0.092628 0.001799 14 H -0.001179 -0.000004 -0.048583 0.001717 0.001771 0.001243 15 H 0.000000 0.000020 -0.046875 -0.001312 0.391634 -0.019593 16 H 0.000015 0.000000 -0.046579 -0.001296 0.002296 -0.000006 13 14 15 16 1 C -0.041127 -0.016788 0.000762 0.001209 2 H 0.000171 0.000251 -0.000004 -0.000008 3 C 0.028135 -0.027010 0.000029 -0.005588 4 H -0.023216 -0.001059 0.000000 -0.001772 5 C -0.013606 0.000451 -0.002692 0.000111 6 H 0.000398 0.000106 -0.000904 -0.000004 7 H -0.003896 -0.001179 0.000000 0.000015 8 H 0.000105 -0.000004 0.000020 0.000000 9 C 0.428480 -0.048583 -0.046875 -0.046579 10 H -0.038636 0.001717 -0.001312 -0.001296 11 C -0.092628 0.001771 0.391634 0.002296 12 H 0.001799 0.001243 -0.019593 -0.000006 13 C 5.417575 0.406173 0.002275 0.392495 14 H 0.406173 0.437648 -0.000002 -0.019392 15 H 0.002275 -0.000002 0.456213 -0.000041 16 H 0.392495 -0.019392 -0.000041 0.457877 Mulliken atomic charges: 1 1 C -0.267612 2 H 0.222070 3 C -0.462549 4 H 0.263536 5 C -0.460629 6 H 0.261084 7 H 0.222682 8 H 0.220188 9 C -0.266623 10 H 0.221844 11 C -0.456067 12 H 0.260743 13 C -0.464498 14 H 0.264657 15 H 0.220489 16 H 0.220684 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045542 3 C 0.023669 5 C 0.020643 9 C -0.044779 11 C 0.025165 13 C 0.020844 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.551869 2 H 0.532576 3 C -0.846220 4 H 0.301172 5 C -0.845478 6 H 0.301503 7 H 0.565769 8 H 0.542487 9 C -0.554049 10 H 0.535096 11 C -0.848621 12 H 0.299204 13 C -0.839127 14 H 0.297678 15 H 0.569120 16 H 0.540759 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019293 2 H 0.000000 3 C 0.020720 4 H 0.000000 5 C -0.001489 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.018953 10 H 0.000000 11 C 0.019704 12 H 0.000000 13 C -0.000690 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 598.6039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0174 Y= -0.0124 Z= 0.0172 Tot= 0.0275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7886 YY= -35.7485 ZZ= -40.0242 XY= 2.4684 XZ= 5.4778 YZ= -1.6372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2682 YY= 3.7719 ZZ= -0.5037 XY= 2.4684 XZ= 5.4778 YZ= -1.6372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3383 YYY= 0.0584 ZZZ= 0.1034 XYY= -0.0663 XXY= -0.0581 XXZ= -0.0143 XZZ= -0.1281 YZZ= 0.0637 YYZ= 0.0704 XYZ= -0.0811 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.5387 YYYY= -311.5187 ZZZZ= -83.7838 XXXY= 12.5134 XXXZ= 28.0389 YYYX= 7.6193 YYYZ= -8.2630 ZZZX= 10.3738 ZZZY= -3.1873 XXYY= -121.0191 XXZZ= -85.5685 YYZZ= -71.9928 XXYZ= -1.8960 YYXZ= 9.4894 ZZXY= 0.9979 N-N= 2.281740239256D+02 E-N=-9.943230825309D+02 KE= 2.311934926387D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.165 2.590 78.456 3.062 -1.394 38.362 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 0.010203505 0.018925019 -0.024945809 2 1 -0.000306393 -0.001345723 0.001894122 3 6 0.015881154 0.011129008 0.015354065 4 1 0.001983645 0.006760533 -0.034454899 5 6 -0.014865732 0.008156845 0.006241226 6 1 0.006347214 0.005072104 -0.033764792 7 1 0.000183628 -0.000100920 0.000118767 8 1 0.000005066 0.001307876 -0.003561728 9 6 -0.002286444 -0.018550033 0.022954141 10 1 0.000350068 0.001350537 -0.001894300 11 6 -0.018601119 -0.008311456 -0.013113688 12 1 -0.002011566 -0.006378189 0.033583240 13 6 0.010694256 -0.010319684 -0.009158640 14 1 -0.007382300 -0.006535209 0.037299378 15 1 -0.000058852 0.000537816 -0.000736862 16 1 -0.000136130 -0.001698526 0.004185780 ------------------------------------------------------------------- Cartesian Forces: Max 0.037299378 RMS 0.013648473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028969956 RMS 0.009364900 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.10179 0.00337 0.01178 0.01625 0.01748 Eigenvalues --- 0.02304 0.02443 0.02546 0.02883 0.03237 Eigenvalues --- 0.03293 0.03897 0.05366 0.05611 0.07803 Eigenvalues --- 0.08966 0.11759 0.12110 0.12350 0.12409 Eigenvalues --- 0.12416 0.12928 0.13663 0.14324 0.16033 Eigenvalues --- 0.18157 0.20110 0.22267 0.29596 0.39146 Eigenvalues --- 0.39161 0.39947 0.40010 0.40208 0.40225 Eigenvalues --- 0.40364 0.40401 0.40473 0.40506 0.48270 Eigenvalues --- 0.49903 0.557941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.54816 -0.53218 -0.17240 0.17089 -0.16619 R19 D13 D3 D5 D11 1 0.16391 -0.16080 -0.15588 -0.15233 -0.15154 RFO step: Lambda0=1.245917590D-04 Lambda=-5.53351801D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.05356198 RMS(Int)= 0.00145381 Iteration 2 RMS(Cart)= 0.00137231 RMS(Int)= 0.00029594 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00029594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00047 0.00000 0.00034 0.00034 2.03286 R2 2.62379 -0.01460 0.00000 -0.00962 -0.00975 2.61404 R3 2.62433 -0.01523 0.00000 -0.00735 -0.00757 2.61677 R4 4.72637 -0.00418 0.00000 0.00822 0.00863 4.73500 R5 4.44898 0.01039 0.00000 0.05498 0.05528 4.50426 R6 2.02948 -0.01077 0.00000 -0.01041 -0.01036 2.01912 R7 2.02632 -0.00015 0.00000 -0.00001 -0.00001 2.02631 R8 4.15740 -0.01340 0.00000 -0.07279 -0.07306 4.08433 R9 3.76708 0.02429 0.00000 0.10602 0.10590 3.87298 R10 4.73906 -0.00471 0.00000 0.01094 0.01121 4.75027 R11 3.81733 0.02897 0.00000 0.11410 0.11395 3.93128 R12 2.02946 -0.00884 0.00000 -0.01018 -0.01014 2.01933 R13 2.02630 -0.00026 0.00000 -0.00036 -0.00036 2.02593 R14 4.21181 -0.01117 0.00000 -0.09204 -0.09250 4.11931 R15 3.82420 0.02772 0.00000 0.11568 0.11552 3.93972 R16 4.53467 0.00883 0.00000 0.04502 0.04537 4.58004 R17 3.84680 0.02153 0.00000 0.09897 0.09895 3.94575 R18 2.03253 0.00044 0.00000 0.00027 0.00027 2.03279 R19 2.62379 -0.01801 0.00000 -0.00762 -0.00783 2.61595 R20 2.62433 -0.01040 0.00000 -0.00914 -0.00930 2.61503 R21 2.02948 -0.01050 0.00000 -0.01060 -0.01054 2.01894 R22 2.02632 -0.00004 0.00000 -0.00006 -0.00006 2.02626 R23 2.02946 -0.00916 0.00000 -0.01062 -0.01056 2.01890 R24 2.02630 -0.00028 0.00000 -0.00031 -0.00031 2.02599 A1 2.05696 0.00204 0.00000 0.00675 0.00673 2.06369 A2 2.05682 0.00215 0.00000 0.00643 0.00640 2.06322 A3 2.16941 -0.00419 0.00000 -0.01317 -0.01358 2.15583 A4 2.11406 0.00407 0.00000 0.00177 0.00109 2.11515 A5 2.11932 -0.00218 0.00000 0.00078 0.00038 2.11970 A6 2.04981 -0.00189 0.00000 -0.00259 -0.00300 2.04681 A7 2.11399 -0.00114 0.00000 -0.00450 -0.00526 2.10873 A8 2.11907 0.00015 0.00000 0.00332 0.00290 2.12197 A9 2.05012 0.00098 0.00000 0.00114 0.00071 2.05083 A10 2.05696 0.00187 0.00000 0.00658 0.00658 2.06354 A11 2.05682 0.00202 0.00000 0.00736 0.00737 2.06419 A12 2.16941 -0.00389 0.00000 -0.01396 -0.01443 2.15497 A13 2.11406 0.00380 0.00000 0.00215 0.00130 2.11536 A14 2.11932 -0.00215 0.00000 0.00086 0.00044 2.11976 A15 2.04981 -0.00165 0.00000 -0.00296 -0.00338 2.04643 A16 2.11399 -0.00135 0.00000 -0.00573 -0.00636 2.10763 A17 2.11907 0.00030 0.00000 0.00400 0.00367 2.12274 A18 2.05012 0.00106 0.00000 0.00177 0.00144 2.05156 D1 -3.14081 0.00485 0.00000 0.02899 0.02899 -3.11182 D2 0.00000 -0.00315 0.00000 -0.03128 -0.03119 -0.03119 D3 0.00004 0.01137 0.00000 0.06251 0.06235 0.06238 D4 3.14084 0.00337 0.00000 0.00224 0.00217 -3.14017 D5 3.14087 -0.00070 0.00000 -0.02401 -0.02383 3.11703 D6 0.00018 0.00652 0.00000 0.03858 0.03849 0.03867 D7 0.00002 -0.00722 0.00000 -0.05753 -0.05719 -0.05717 D8 -3.14066 -0.00001 0.00000 0.00506 0.00514 -3.13553 D9 -3.14081 -0.00465 0.00000 -0.03373 -0.03363 3.10875 D10 0.00000 0.00237 0.00000 0.03045 0.03037 0.03037 D11 0.00004 -0.01091 0.00000 -0.06716 -0.06691 -0.06688 D12 3.14084 -0.00389 0.00000 -0.00298 -0.00292 3.13793 D13 3.14087 0.00058 0.00000 0.01802 0.01796 -3.12436 D14 0.00018 -0.00702 0.00000 -0.03819 -0.03811 -0.03793 D15 0.00002 0.00684 0.00000 0.05145 0.05125 0.05127 D16 -3.14066 -0.00076 0.00000 -0.00476 -0.00482 3.13770 Item Value Threshold Converged? Maximum Force 0.028970 0.000450 NO RMS Force 0.009365 0.000300 NO Maximum Displacement 0.135397 0.001800 NO RMS Displacement 0.054166 0.001200 NO Predicted change in Energy=-1.785495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238153 0.797635 -0.421126 2 1 0 0.257297 -0.206276 -0.807162 3 6 0 -0.986180 1.430788 -0.304429 4 1 0 -1.057404 2.437031 0.047756 5 6 0 1.436524 1.372726 -0.032969 6 1 0 1.468749 2.375329 0.335289 7 1 0 -1.894766 0.953331 -0.614725 8 1 0 2.369077 0.855366 -0.142659 9 6 0 0.048006 1.974462 2.257498 10 1 0 0.024560 2.972720 2.657596 11 6 0 1.275090 1.344446 2.140707 12 1 0 1.350494 0.342541 1.777487 13 6 0 -1.144990 1.403168 1.850887 14 1 0 -1.169894 0.408312 1.462265 15 1 0 2.180704 1.819074 2.463676 16 1 0 -2.079799 1.916915 1.958615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075745 0.000000 3 C 1.383291 2.116353 0.000000 4 H 2.141481 3.073499 1.068473 0.000000 5 C 1.384734 2.117357 2.438556 2.712737 0.000000 6 H 2.139077 3.072051 2.707042 2.543213 1.068581 7 H 2.147339 2.452160 1.072276 1.827955 3.407612 8 H 2.149817 2.455252 3.408083 3.778716 1.072076 9 C 2.931911 3.767169 2.815776 2.513735 2.745233 10 H 3.775599 4.707944 3.488947 2.875566 3.434059 11 C 2.817308 3.482897 3.331589 3.318842 2.179845 12 H 2.505656 2.859491 3.313412 3.629991 2.084810 13 C 2.727966 3.409097 2.161336 2.080343 3.195943 14 H 2.383554 2.750435 2.049492 2.475721 3.155825 15 H 3.624765 4.301153 4.224018 4.087039 2.643154 16 H 3.505546 4.197556 2.560018 2.228720 4.077631 6 7 8 9 10 6 H 0.000000 7 H 3.773306 0.000000 8 H 1.830112 4.291013 0.000000 9 C 2.423653 3.614793 3.521434 0.000000 10 H 2.799226 4.297654 4.221537 1.075709 0.000000 11 C 2.088003 4.218217 2.578714 1.384303 2.117139 12 H 2.495224 4.077677 2.233262 2.142441 3.074173 13 C 3.173920 2.616058 4.077128 1.383817 2.117103 14 H 3.478745 2.266356 3.911515 2.137405 3.071112 15 H 2.312213 5.180301 2.785174 2.148269 2.453052 16 H 3.929061 2.754053 5.033362 2.149464 2.455938 11 12 13 14 15 11 C 0.000000 12 H 1.068376 0.000000 13 C 2.438079 2.712519 0.000000 14 H 2.704547 2.540875 1.068356 0.000000 15 H 1.072249 1.827636 3.407159 3.770886 0.000000 16 H 3.408248 3.778673 1.072105 1.830347 4.291451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399522 0.360098 -0.229832 2 1 0 -2.002853 0.539385 -1.102228 3 6 0 -1.353977 -0.924280 0.281823 4 1 0 -0.791622 -1.149668 1.161931 5 6 0 -0.681004 1.419519 0.298229 6 1 0 -0.085906 1.293625 1.176793 7 1 0 -1.923851 -1.720882 -0.154576 8 1 0 -0.743889 2.404563 -0.120199 9 6 0 1.404876 -0.363776 0.225644 10 1 0 2.019543 -0.548931 1.088808 11 6 0 1.360469 0.923008 -0.282795 12 1 0 0.789337 1.153801 -1.155705 13 6 0 0.670576 -1.415401 -0.293813 14 1 0 0.059151 -1.279892 -1.159366 15 1 0 1.941257 1.714986 0.147524 16 1 0 0.730331 -2.401995 0.121483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6409171 3.7750694 2.3338298 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 229.9134409914 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) = -231.559896828 A.U. after 12 cycles Convg = 0.8288D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009011744 0.015540806 -0.027931257 2 1 -0.000327495 -0.001019601 0.001785555 3 6 0.010814620 0.008375848 0.016570780 4 1 0.001440966 0.008371981 -0.030987350 5 6 -0.011059057 0.006187728 0.010938480 6 1 0.006472755 0.007445529 -0.030814133 7 1 0.000154168 0.000389144 -0.000917749 8 1 0.000225398 0.001407952 -0.003636708 9 6 -0.003497443 -0.015269381 0.026129680 10 1 0.000355138 0.001021605 -0.001784082 11 6 -0.012504549 -0.006125489 -0.015870456 12 1 -0.001468189 -0.008213908 0.030403741 13 6 0.008180585 -0.007582703 -0.012139025 14 1 -0.007428131 -0.008734831 0.033710210 15 1 -0.000067652 -0.000098320 0.000465695 16 1 -0.000302859 -0.001696360 0.004076619 ------------------------------------------------------------------- Cartesian Forces: Max 0.033710210 RMS 0.012809808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024997635 RMS 0.007995595 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.10179 0.00503 0.01178 0.01625 0.01748 Eigenvalues --- 0.02289 0.02443 0.02526 0.02882 0.03235 Eigenvalues --- 0.03291 0.03964 0.05364 0.05611 0.07889 Eigenvalues --- 0.08964 0.11746 0.12151 0.12350 0.12408 Eigenvalues --- 0.12415 0.13009 0.13658 0.14318 0.16026 Eigenvalues --- 0.18152 0.20095 0.22282 0.29593 0.39148 Eigenvalues --- 0.39161 0.39982 0.40014 0.40170 0.40198 Eigenvalues --- 0.40362 0.40384 0.40427 0.40443 0.48272 Eigenvalues --- 0.49974 0.557941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.54999 -0.53609 -0.17126 0.16992 -0.16495 R19 D13 D3 D5 D11 1 0.16281 -0.15874 -0.15326 -0.15151 -0.15073 RFO step: Lambda0=3.973133775D-05 Lambda=-4.91976926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.04963712 RMS(Int)= 0.00136111 Iteration 2 RMS(Cart)= 0.00121097 RMS(Int)= 0.00033893 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00033893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03286 0.00030 0.00000 0.00002 0.00002 2.03289 R2 2.61404 -0.00990 0.00000 -0.00557 -0.00569 2.60835 R3 2.61677 -0.01033 0.00000 -0.00489 -0.00507 2.61170 R4 4.73500 -0.00189 0.00000 0.01764 0.01800 4.75300 R5 4.50426 0.00997 0.00000 0.05708 0.05737 4.56163 R6 2.01912 -0.00711 0.00000 -0.00673 -0.00669 2.01243 R7 2.02631 -0.00004 0.00000 0.00003 0.00003 2.02634 R8 4.08433 -0.01253 0.00000 -0.07541 -0.07569 4.00864 R9 3.87298 0.02170 0.00000 0.10183 0.10171 3.97469 R10 4.75027 -0.00229 0.00000 0.01837 0.01864 4.76891 R11 3.93128 0.02500 0.00000 0.10698 0.10686 4.03814 R12 2.01933 -0.00585 0.00000 -0.00668 -0.00666 2.01267 R13 2.02593 -0.00011 0.00000 -0.00011 -0.00011 2.02582 R14 4.11931 -0.01157 0.00000 -0.08798 -0.08837 4.03094 R15 3.93972 0.02408 0.00000 0.10693 0.10680 4.04652 R16 4.58004 0.00850 0.00000 0.04894 0.04925 4.62929 R17 3.94575 0.01943 0.00000 0.09410 0.09405 4.03981 R18 2.03279 0.00028 0.00000 -0.00002 -0.00002 2.03277 R19 2.61595 -0.01217 0.00000 -0.00485 -0.00503 2.61092 R20 2.61503 -0.00705 0.00000 -0.00547 -0.00562 2.60941 R21 2.01894 -0.00690 0.00000 -0.00670 -0.00666 2.01228 R22 2.02626 0.00004 0.00000 0.00002 0.00002 2.02627 R23 2.01890 -0.00607 0.00000 -0.00717 -0.00713 2.01177 R24 2.02599 -0.00014 0.00000 -0.00012 -0.00012 2.02587 A1 2.06369 0.00183 0.00000 0.00678 0.00672 2.07040 A2 2.06322 0.00194 0.00000 0.00650 0.00644 2.06966 A3 2.15583 -0.00395 0.00000 -0.01427 -0.01471 2.14112 A4 2.11515 0.00241 0.00000 -0.00201 -0.00283 2.11232 A5 2.11970 -0.00144 0.00000 0.00096 0.00041 2.12011 A6 2.04681 -0.00141 0.00000 -0.00239 -0.00294 2.04387 A7 2.10873 -0.00123 0.00000 -0.00591 -0.00674 2.10200 A8 2.12197 0.00019 0.00000 0.00232 0.00178 2.12375 A9 2.05083 0.00062 0.00000 0.00002 -0.00053 2.05030 A10 2.06354 0.00174 0.00000 0.00681 0.00677 2.07031 A11 2.06419 0.00185 0.00000 0.00687 0.00683 2.07102 A12 2.15497 -0.00376 0.00000 -0.01471 -0.01519 2.13979 A13 2.11536 0.00218 0.00000 -0.00218 -0.00309 2.11227 A14 2.11976 -0.00139 0.00000 0.00108 0.00052 2.12028 A15 2.04643 -0.00121 0.00000 -0.00257 -0.00314 2.04329 A16 2.10763 -0.00137 0.00000 -0.00621 -0.00698 2.10065 A17 2.12274 0.00030 0.00000 0.00274 0.00225 2.12499 A18 2.05156 0.00069 0.00000 0.00050 0.00000 2.05156 D1 -3.11182 0.00496 0.00000 0.03243 0.03237 -3.07945 D2 -0.03119 -0.00393 0.00000 -0.03626 -0.03616 -0.06735 D3 0.06238 0.01116 0.00000 0.06891 0.06869 0.13108 D4 -3.14017 0.00226 0.00000 0.00022 0.00017 -3.14000 D5 3.11703 -0.00171 0.00000 -0.02718 -0.02703 3.09000 D6 0.03867 0.00648 0.00000 0.04121 0.04110 0.07977 D7 -0.05717 -0.00791 0.00000 -0.06364 -0.06333 -0.12050 D8 -3.13553 0.00028 0.00000 0.00474 0.00479 -3.13073 D9 3.10875 -0.00494 0.00000 -0.03529 -0.03517 3.07358 D10 0.03037 0.00337 0.00000 0.03558 0.03548 0.06584 D11 -0.06688 -0.01094 0.00000 -0.07144 -0.07117 -0.13805 D12 3.13793 -0.00262 0.00000 -0.00057 -0.00053 3.13740 D13 -3.12436 0.00152 0.00000 0.02397 0.02389 -3.10047 D14 -0.03793 -0.00683 0.00000 -0.04129 -0.04119 -0.07913 D15 0.05127 0.00752 0.00000 0.06013 0.05991 0.11118 D16 3.13770 -0.00083 0.00000 -0.00513 -0.00517 3.13253 Item Value Threshold Converged? Maximum Force 0.024998 0.000450 NO RMS Force 0.007996 0.000300 NO Maximum Displacement 0.123063 0.001800 NO RMS Displacement 0.050096 0.001200 NO Predicted change in Energy=-1.591421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243221 0.814772 -0.396762 2 1 0 0.257473 -0.203331 -0.743916 3 6 0 -0.973368 1.455718 -0.277295 4 1 0 -1.028387 2.480085 0.008582 5 6 0 1.435484 1.399577 -0.013912 6 1 0 1.462822 2.420041 0.289825 7 1 0 -1.887240 0.982996 -0.579253 8 1 0 2.372725 0.890743 -0.122934 9 6 0 0.043905 1.958150 2.232617 10 1 0 0.028320 2.971749 2.592474 11 6 0 1.262129 1.317869 2.110542 12 1 0 1.317961 0.295739 1.817208 13 6 0 -1.144587 1.377962 1.835634 14 1 0 -1.166344 0.364502 1.510423 15 1 0 2.174900 1.786936 2.421287 16 1 0 -2.083391 1.884062 1.944187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075757 0.000000 3 C 1.380281 2.117817 0.000000 4 H 2.134142 3.069269 1.064932 0.000000 5 C 1.382050 2.118946 2.423859 2.690476 0.000000 6 H 2.129722 3.066524 2.680777 2.507752 1.065059 7 H 2.144870 2.456477 1.072291 1.823310 3.396123 8 H 2.148380 2.461078 3.396964 3.756443 1.072016 9 C 2.874139 3.684748 2.754440 2.523600 2.700998 10 H 3.692461 4.611415 3.396661 2.834583 3.353369 11 C 2.752790 3.386933 3.273868 3.318952 2.133081 12 H 2.515179 2.816570 3.314014 3.680740 2.141325 13 C 2.688268 3.334717 2.121280 2.136890 3.174595 14 H 2.413913 2.726121 2.103314 2.598125 3.188180 15 H 3.552166 4.201928 4.159764 4.069723 2.574291 16 H 3.469373 4.130709 2.520042 2.283604 4.056028 6 7 8 9 10 6 H 0.000000 7 H 3.747441 0.000000 8 H 1.826759 4.285328 0.000000 9 C 2.449717 3.547797 3.480141 0.000000 10 H 2.768460 4.205279 4.147320 1.075696 0.000000 11 C 2.137773 4.155197 2.530667 1.381641 2.118929 12 H 2.620410 4.060624 2.287074 2.135275 3.070056 13 C 3.205314 2.557188 4.055225 1.380843 2.118649 14 H 3.553536 2.295424 3.933166 2.127436 3.065256 15 H 2.334740 5.113760 2.704691 2.146171 2.457823 16 H 3.949660 2.686661 5.011650 2.148038 2.462248 11 12 13 14 15 11 C 0.000000 12 H 1.064853 0.000000 13 C 2.423111 2.689924 0.000000 14 H 2.677038 2.504121 1.064583 0.000000 15 H 1.072258 1.822888 3.395474 3.743915 0.000000 16 H 3.397168 3.756074 1.072042 1.827071 4.286036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362994 0.373795 -0.245783 2 1 0 -1.915702 0.543296 -1.152996 3 6 0 -1.335680 -0.900647 0.283581 4 1 0 -0.847905 -1.100325 1.208938 5 6 0 -0.645425 1.422812 0.297101 6 1 0 -0.126005 1.301254 1.218934 7 1 0 -1.899198 -1.700955 -0.154324 8 1 0 -0.686032 2.408933 -0.121388 9 6 0 1.368142 -0.376622 0.242528 10 1 0 1.931779 -0.549159 1.142342 11 6 0 1.338782 0.899803 -0.285496 12 1 0 0.844507 1.101335 -1.206903 13 6 0 0.638754 -1.419977 -0.292384 14 1 0 0.101346 -1.289964 -1.202123 15 1 0 1.909708 1.697887 0.146757 16 1 0 0.678021 -2.407293 0.123475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6404842 3.9123422 2.4055960 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 231.5050228822 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) = -231.575458779 A.U. after 12 cycles Convg = 0.8423D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007867147 0.012654245 -0.030443518 2 1 -0.000333891 -0.000731864 0.001690577 3 6 0.006914512 0.005355575 0.017003709 4 1 0.000852346 0.009205805 -0.027295937 5 6 -0.008273965 0.003653650 0.013850330 6 1 0.006466394 0.008802381 -0.027420964 7 1 0.000111978 0.000683063 -0.001816392 8 1 0.000420266 0.001411980 -0.003705249 9 6 -0.004130673 -0.012429416 0.028826448 10 1 0.000344020 0.000733973 -0.001683205 11 6 -0.007852986 -0.003524463 -0.017253716 12 1 -0.000855631 -0.009123980 0.026882442 13 6 0.006310646 -0.004535125 -0.014001833 14 1 -0.007321597 -0.010033685 0.029846176 15 1 -0.000060267 -0.000495470 0.001544626 16 1 -0.000458299 -0.001626669 0.003976507 ------------------------------------------------------------------- Cartesian Forces: Max 0.030443518 RMS 0.012093622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020282650 RMS 0.006653588 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.10174 0.00926 0.01178 0.01624 0.01746 Eigenvalues --- 0.02249 0.02443 0.02494 0.02881 0.03231 Eigenvalues --- 0.03285 0.04195 0.05359 0.05607 0.08149 Eigenvalues --- 0.08980 0.11698 0.12245 0.12349 0.12402 Eigenvalues --- 0.12412 0.13280 0.13662 0.14313 0.16004 Eigenvalues --- 0.18126 0.20056 0.22351 0.29585 0.39149 Eigenvalues --- 0.39161 0.39880 0.39930 0.40051 0.40138 Eigenvalues --- 0.40291 0.40359 0.40394 0.40415 0.48272 Eigenvalues --- 0.50093 0.557931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.55128 -0.53879 -0.17047 0.16924 -0.16404 R19 D13 D3 D5 D11 1 0.16200 -0.15714 -0.15103 -0.15092 -0.15019 RFO step: Lambda0=1.113832143D-05 Lambda=-3.99509332D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.04059297 RMS(Int)= 0.00119031 Iteration 2 RMS(Cart)= 0.00096992 RMS(Int)= 0.00043100 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00043100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03289 0.00014 0.00000 -0.00040 -0.00040 2.03248 R2 2.60835 -0.00627 0.00000 -0.00217 -0.00233 2.60602 R3 2.61170 -0.00654 0.00000 -0.00214 -0.00233 2.60937 R4 4.75300 0.00038 0.00000 0.03446 0.03486 4.78786 R5 4.56163 0.00959 0.00000 0.06757 0.06793 4.62956 R6 2.01243 -0.00387 0.00000 -0.00201 -0.00200 2.01044 R7 2.02634 0.00011 0.00000 0.00025 0.00025 2.02658 R8 4.00864 -0.01002 0.00000 -0.06397 -0.06434 3.94430 R9 3.97469 0.01819 0.00000 0.09512 0.09493 4.06961 R10 4.76891 -0.00001 0.00000 0.03338 0.03372 4.80263 R11 4.03814 0.02028 0.00000 0.09612 0.09604 4.13418 R12 2.01267 -0.00308 0.00000 -0.00210 -0.00206 2.01061 R13 2.02582 0.00007 0.00000 0.00032 0.00032 2.02613 R14 4.03094 -0.00975 0.00000 -0.07228 -0.07271 3.95823 R15 4.04652 0.01954 0.00000 0.09395 0.09386 4.14038 R16 4.62929 0.00831 0.00000 0.06038 0.06074 4.69004 R17 4.03981 0.01625 0.00000 0.08571 0.08557 4.12537 R18 2.03277 0.00012 0.00000 -0.00042 -0.00042 2.03235 R19 2.61092 -0.00772 0.00000 -0.00202 -0.00222 2.60871 R20 2.60941 -0.00436 0.00000 -0.00218 -0.00236 2.60705 R21 2.01228 -0.00369 0.00000 -0.00181 -0.00180 2.01048 R22 2.02627 0.00018 0.00000 0.00027 0.00027 2.02654 R23 2.01177 -0.00321 0.00000 -0.00249 -0.00244 2.00933 R24 2.02587 0.00004 0.00000 0.00026 0.00026 2.02613 A1 2.07040 0.00180 0.00000 0.00699 0.00689 2.07730 A2 2.06966 0.00190 0.00000 0.00648 0.00638 2.07604 A3 2.14112 -0.00405 0.00000 -0.01592 -0.01647 2.12465 A4 2.11232 0.00088 0.00000 -0.00702 -0.00804 2.10428 A5 2.12011 -0.00094 0.00000 0.00072 -0.00001 2.12010 A6 2.04387 -0.00095 0.00000 -0.00198 -0.00271 2.04116 A7 2.10200 -0.00140 0.00000 -0.00739 -0.00841 2.09358 A8 2.12375 0.00009 0.00000 0.00040 -0.00031 2.12344 A9 2.05030 0.00034 0.00000 -0.00140 -0.00212 2.04818 A10 2.07031 0.00175 0.00000 0.00707 0.00699 2.07730 A11 2.07102 0.00183 0.00000 0.00642 0.00635 2.07736 A12 2.13979 -0.00392 0.00000 -0.01596 -0.01653 2.12325 A13 2.11227 0.00066 0.00000 -0.00755 -0.00863 2.10363 A14 2.12028 -0.00090 0.00000 0.00071 -0.00003 2.12025 A15 2.04329 -0.00077 0.00000 -0.00191 -0.00266 2.04062 A16 2.10065 -0.00146 0.00000 -0.00695 -0.00795 2.09271 A17 2.12499 0.00018 0.00000 0.00065 -0.00003 2.12497 A18 2.05156 0.00038 0.00000 -0.00124 -0.00194 2.04962 D1 -3.07945 0.00497 0.00000 0.03523 0.03506 -3.04439 D2 -0.06735 -0.00457 0.00000 -0.04247 -0.04231 -0.10966 D3 0.13108 0.01085 0.00000 0.07708 0.07672 0.20780 D4 -3.14000 0.00131 0.00000 -0.00062 -0.00065 -3.14065 D5 3.09000 -0.00256 0.00000 -0.03129 -0.03115 3.05885 D6 0.07977 0.00639 0.00000 0.04568 0.04551 0.12528 D7 -0.12050 -0.00845 0.00000 -0.07310 -0.07276 -0.19326 D8 -3.13073 0.00051 0.00000 0.00386 0.00390 -3.12683 D9 3.07358 -0.00499 0.00000 -0.03670 -0.03649 3.03709 D10 0.06584 0.00421 0.00000 0.04263 0.04248 0.10832 D11 -0.13805 -0.01071 0.00000 -0.07805 -0.07766 -0.21571 D12 3.13740 -0.00151 0.00000 0.00129 0.00131 3.13871 D13 -3.10047 0.00241 0.00000 0.03015 0.03007 -3.07040 D14 -0.07913 -0.00661 0.00000 -0.04536 -0.04520 -0.12433 D15 0.11118 0.00814 0.00000 0.07149 0.07122 0.18240 D16 3.13253 -0.00087 0.00000 -0.00402 -0.00406 3.12847 Item Value Threshold Converged? Maximum Force 0.020283 0.000450 NO RMS Force 0.006654 0.000300 NO Maximum Displacement 0.089987 0.001800 NO RMS Displacement 0.040830 0.001200 NO Predicted change in Energy=-1.336616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247504 0.826915 -0.383948 2 1 0 0.257762 -0.201223 -0.699574 3 6 0 -0.962915 1.474853 -0.254184 4 1 0 -0.998906 2.514163 -0.029746 5 6 0 1.433484 1.419368 0.002197 6 1 0 1.455600 2.455047 0.244904 7 1 0 -1.881658 1.010411 -0.554675 8 1 0 2.375347 0.919829 -0.111520 9 6 0 0.040088 1.946499 2.219072 10 1 0 0.029291 2.970970 2.546159 11 6 0 1.251884 1.298900 2.085433 12 1 0 1.287389 0.260644 1.855970 13 6 0 -1.142889 1.358134 1.821998 14 1 0 -1.160271 0.328271 1.558042 15 1 0 2.170113 1.759910 2.392622 16 1 0 -2.086199 1.854877 1.935954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075543 0.000000 3 C 1.379049 2.120767 0.000000 4 H 2.127393 3.066138 1.063877 0.000000 5 C 1.380818 2.121585 2.410714 2.667605 0.000000 6 H 2.122678 3.063107 2.656894 2.470531 1.063967 7 H 2.143863 2.462959 1.072422 1.821009 3.386373 8 H 2.147223 2.467130 3.387093 3.732850 1.072183 9 C 2.841162 3.630232 2.710251 2.541444 2.670946 10 H 3.637322 4.544203 3.326373 2.810898 3.294080 11 C 2.707285 3.315857 3.226469 3.319172 2.094603 12 H 2.533625 2.793610 3.315255 3.723092 2.190995 13 C 2.661124 3.278984 2.087233 2.187714 3.154857 14 H 2.449857 2.718089 2.153547 2.706518 3.215387 15 H 3.503747 4.130956 4.111289 4.059488 2.524424 16 H 3.447436 4.082610 2.490560 2.341120 4.039462 6 7 8 9 10 6 H 0.000000 7 H 3.723385 0.000000 8 H 1.824792 4.280967 0.000000 9 C 2.481861 3.501863 3.455307 0.000000 10 H 2.756140 4.136507 4.095658 1.075473 0.000000 11 C 2.183053 4.107613 2.496491 1.380469 2.121985 12 H 2.727495 4.051693 2.342903 2.128311 3.066763 13 C 3.231500 2.513019 4.038389 1.379593 2.121239 14 H 3.618051 2.334372 3.954488 2.120492 3.061910 15 H 2.367791 5.066079 2.649261 2.145213 2.464418 16 H 3.970415 2.637839 4.997185 2.147009 2.468463 11 12 13 14 15 11 C 0.000000 12 H 1.063902 0.000000 13 C 2.409948 2.666812 0.000000 14 H 2.653065 2.466652 1.063293 0.000000 15 H 1.072399 1.820713 3.385708 3.719889 0.000000 16 H 3.387367 3.732167 1.072182 1.825017 4.281794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344502 0.369352 -0.259666 2 1 0 -1.856318 0.522962 -1.193069 3 6 0 -1.309377 -0.897769 0.283424 4 1 0 -0.887679 -1.062240 1.246208 5 6 0 -0.634440 1.416513 0.293438 6 1 0 -0.185255 1.306324 1.251622 7 1 0 -1.861867 -1.708262 -0.150103 8 1 0 -0.673077 2.404239 -0.121870 9 6 0 1.349202 -0.371725 0.257022 10 1 0 1.871188 -0.527476 1.184338 11 6 0 1.310672 0.897372 -0.284829 12 1 0 0.884268 1.062121 -1.245519 13 6 0 0.630017 -1.414453 -0.289577 14 1 0 0.162459 -1.296543 -1.237247 15 1 0 1.868806 1.706531 0.143876 16 1 0 0.668047 -2.403395 0.122881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6465129 4.0098834 2.4600314 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6360201685 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) = -231.588483019 A.U. after 12 cycles Convg = 0.6913D-08 -V/T = 2.0008 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 0.006636819 0.010345248 -0.030234392 2 1 -0.000324924 -0.000529092 0.001550483 3 6 0.004076321 0.003160497 0.015949977 4 1 0.000047710 0.008604460 -0.023253192 5 6 -0.005967250 0.001733336 0.014349534 6 1 0.006326592 0.008503952 -0.023530671 7 1 0.000060530 0.000799759 -0.002281479 8 1 0.000520921 0.001332771 -0.003456223 9 6 -0.004153915 -0.010134340 0.028846147 10 1 0.000324341 0.000535130 -0.001542234 11 6 -0.004587459 -0.001786255 -0.016604716 12 1 -0.000001047 -0.008496487 0.022969917 13 6 0.004645950 -0.002235182 -0.014068404 14 1 -0.007032167 -0.009671255 0.025568342 15 1 -0.000030444 -0.000677203 0.002110950 16 1 -0.000541978 -0.001485338 0.003625960 ------------------------------------------------------------------- Cartesian Forces: Max 0.030234392 RMS 0.010983428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015459839 RMS 0.005370718 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.10162 0.01176 0.01317 0.01622 0.01744 Eigenvalues --- 0.02233 0.02442 0.02480 0.02879 0.03223 Eigenvalues --- 0.03273 0.04440 0.05346 0.05593 0.08431 Eigenvalues --- 0.09035 0.11598 0.12275 0.12348 0.12390 Eigenvalues --- 0.12408 0.13379 0.13669 0.14295 0.15962 Eigenvalues --- 0.18078 0.20015 0.22370 0.29568 0.39146 Eigenvalues --- 0.39158 0.39474 0.39676 0.39888 0.40146 Eigenvalues --- 0.40272 0.40350 0.40376 0.40414 0.48273 Eigenvalues --- 0.50269 0.557891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.55196 -0.54058 -0.17002 0.16875 -0.16348 R19 D13 D5 D11 D3 1 0.16140 -0.15609 -0.15037 -0.14946 -0.14935 RFO step: Lambda0=2.820020597D-06 Lambda=-3.04896383D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.03129786 RMS(Int)= 0.00100123 Iteration 2 RMS(Cart)= 0.00076670 RMS(Int)= 0.00048058 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00048058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03248 0.00005 0.00000 -0.00056 -0.00056 2.03192 R2 2.60602 -0.00347 0.00000 0.00057 0.00041 2.60643 R3 2.60937 -0.00365 0.00000 0.00045 0.00027 2.60963 R4 4.78786 0.00230 0.00000 0.05309 0.05347 4.84133 R5 4.62956 0.00919 0.00000 0.08153 0.08189 4.71145 R6 2.01044 -0.00177 0.00000 0.00117 0.00116 2.01160 R7 2.02658 0.00024 0.00000 0.00061 0.00061 2.02720 R8 3.94430 -0.00745 0.00000 -0.05018 -0.05057 3.89373 R9 4.06961 0.01427 0.00000 0.08671 0.08651 4.15612 R10 4.80263 0.00192 0.00000 0.05087 0.05121 4.85385 R11 4.13418 0.01546 0.00000 0.08351 0.08345 4.21763 R12 2.01061 -0.00131 0.00000 0.00093 0.00097 2.01157 R13 2.02613 0.00020 0.00000 0.00074 0.00074 2.02687 R14 3.95823 -0.00752 0.00000 -0.05584 -0.05626 3.90196 R15 4.14038 0.01486 0.00000 0.08030 0.08023 4.22061 R16 4.69004 0.00811 0.00000 0.07441 0.07477 4.76480 R17 4.12537 0.01265 0.00000 0.07623 0.07607 4.20144 R18 2.03235 0.00004 0.00000 -0.00056 -0.00056 2.03179 R19 2.60871 -0.00437 0.00000 0.00054 0.00036 2.60907 R20 2.60705 -0.00226 0.00000 0.00051 0.00033 2.60738 R21 2.01048 -0.00168 0.00000 0.00131 0.00131 2.01179 R22 2.02654 0.00029 0.00000 0.00065 0.00065 2.02719 R23 2.00933 -0.00135 0.00000 0.00074 0.00079 2.01013 R24 2.02613 0.00017 0.00000 0.00068 0.00068 2.02681 A1 2.07730 0.00140 0.00000 0.00490 0.00474 2.08204 A2 2.07604 0.00152 0.00000 0.00436 0.00421 2.08025 A3 2.12465 -0.00342 0.00000 -0.01357 -0.01416 2.11049 A4 2.10428 -0.00008 0.00000 -0.00908 -0.01017 2.09411 A5 2.12010 -0.00075 0.00000 -0.00183 -0.00266 2.11744 A6 2.04116 -0.00072 0.00000 -0.00314 -0.00400 2.03716 A7 2.09358 -0.00144 0.00000 -0.00728 -0.00839 2.08519 A8 2.12344 -0.00011 0.00000 -0.00297 -0.00379 2.11965 A9 2.04818 0.00002 0.00000 -0.00390 -0.00475 2.04343 A10 2.07730 0.00139 0.00000 0.00498 0.00483 2.08213 A11 2.07736 0.00147 0.00000 0.00417 0.00404 2.08140 A12 2.12325 -0.00335 0.00000 -0.01344 -0.01405 2.10920 A13 2.10363 -0.00024 0.00000 -0.00946 -0.01059 2.09305 A14 2.12025 -0.00073 0.00000 -0.00205 -0.00288 2.11737 A15 2.04062 -0.00059 0.00000 -0.00310 -0.00397 2.03665 A16 2.09271 -0.00147 0.00000 -0.00672 -0.00785 2.08486 A17 2.12497 -0.00002 0.00000 -0.00274 -0.00354 2.12142 A18 2.04962 0.00006 0.00000 -0.00381 -0.00465 2.04497 D1 -3.04439 0.00450 0.00000 0.03553 0.03529 -3.00910 D2 -0.10966 -0.00462 0.00000 -0.04624 -0.04604 -0.15569 D3 0.20780 0.00970 0.00000 0.08089 0.08045 0.28825 D4 -3.14065 0.00059 0.00000 -0.00088 -0.00088 -3.14153 D5 3.05885 -0.00285 0.00000 -0.03379 -0.03364 3.02522 D6 0.12528 0.00583 0.00000 0.04755 0.04734 0.17262 D7 -0.19326 -0.00806 0.00000 -0.07908 -0.07871 -0.27197 D8 -3.12683 0.00062 0.00000 0.00225 0.00226 -3.12457 D9 3.03709 -0.00450 0.00000 -0.03583 -0.03557 3.00152 D10 0.10832 0.00439 0.00000 0.04674 0.04654 0.15487 D11 -0.21571 -0.00959 0.00000 -0.08073 -0.08029 -0.29600 D12 3.13871 -0.00070 0.00000 0.00184 0.00183 3.14054 D13 -3.07040 0.00277 0.00000 0.03411 0.03399 -3.03642 D14 -0.12433 -0.00596 0.00000 -0.04713 -0.04693 -0.17126 D15 0.18240 0.00787 0.00000 0.07896 0.07863 0.26103 D16 3.12847 -0.00086 0.00000 -0.00227 -0.00228 3.12619 Item Value Threshold Converged? Maximum Force 0.015460 0.000450 NO RMS Force 0.005371 0.000300 NO Maximum Displacement 0.086619 0.001800 NO RMS Displacement 0.031423 0.001200 NO Predicted change in Energy=-1.070068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251264 0.836780 -0.381869 2 1 0 0.258466 -0.198026 -0.673894 3 6 0 -0.955582 1.488406 -0.235997 4 1 0 -0.975761 2.539125 -0.066514 5 6 0 1.432087 1.432856 0.014867 6 1 0 1.452799 2.480522 0.202167 7 1 0 -1.876633 1.031391 -0.541923 8 1 0 2.376753 0.940183 -0.108803 9 6 0 0.036400 1.936954 2.216103 10 1 0 0.028364 2.968779 2.518230 11 6 0 1.244852 1.286323 2.065964 12 1 0 1.264636 0.236038 1.893132 13 6 0 -1.141628 1.343775 1.810954 14 1 0 -1.157724 0.300537 1.603879 15 1 0 2.165279 1.740830 2.377427 16 1 0 -2.087951 1.833094 1.934982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075245 0.000000 3 C 1.379266 2.123610 0.000000 4 H 2.122032 3.063368 1.064492 0.000000 5 C 1.380959 2.124041 2.401454 2.651072 0.000000 6 H 2.118177 3.060806 2.641322 2.444080 1.064479 7 H 2.142764 2.467292 1.072748 1.819573 3.379174 8 H 2.145451 2.470219 3.379525 3.714533 1.072574 9 C 2.829489 3.599935 2.682912 2.568544 2.654712 10 H 3.606339 4.502361 3.278021 2.806024 3.255200 11 C 2.679775 3.268496 3.190889 3.323868 2.064831 12 H 2.561922 2.791130 3.321292 3.763482 2.233448 13 C 2.646822 3.242203 2.060471 2.231874 3.139725 14 H 2.493191 2.728078 2.199327 2.799035 3.242565 15 H 3.477711 4.087255 4.078416 4.059095 2.492811 16 H 3.439821 4.054300 2.472694 2.396129 4.029602 6 7 8 9 10 6 H 0.000000 7 H 3.706584 0.000000 8 H 1.822920 4.276354 0.000000 9 C 2.521426 3.476557 3.446156 0.000000 10 H 2.762527 4.092313 4.065887 1.075178 0.000000 11 C 2.223306 4.075504 2.476009 1.380659 2.124864 12 H 2.816465 4.053350 2.395907 2.122731 3.063819 13 C 3.257521 2.484723 4.028320 1.379767 2.123619 14 H 3.678581 2.378118 3.979316 2.116273 3.059797 15 H 2.405520 5.036165 2.620514 2.143972 2.468621 16 H 3.994836 2.611981 4.990784 2.145386 2.471588 11 12 13 14 15 11 C 0.000000 12 H 1.064594 0.000000 13 C 2.400754 2.650272 0.000000 14 H 2.637739 2.440421 1.063712 0.000000 15 H 1.072740 1.819368 3.378488 3.703400 0.000000 16 H 3.379895 3.713781 1.072540 1.823096 4.277176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347001 0.329843 -0.269538 2 1 0 -1.829978 0.457297 -1.221715 3 6 0 -1.263847 -0.931857 0.281437 4 1 0 -0.898494 -1.056101 1.273517 5 6 0 -0.665888 1.393952 0.287962 6 1 0 -0.277602 1.307797 1.275345 7 1 0 -1.790158 -1.762974 -0.146382 8 1 0 -0.736789 2.381557 -0.124378 9 6 0 1.351103 -0.331975 0.267348 10 1 0 1.843161 -0.461445 1.214515 11 6 0 1.264254 0.931834 -0.281709 12 1 0 0.895681 1.056126 -1.272701 13 6 0 0.662830 -1.392364 -0.285474 14 1 0 0.256953 -1.299210 -1.264285 15 1 0 1.795346 1.761749 0.142501 16 1 0 0.733172 -2.381397 0.123435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6526267 4.0662205 2.4938945 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2559383210 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) = -231.598952106 A.U. after 13 cycles Convg = 0.2002D-08 -V/T = 2.0008 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 0.005375963 0.008403713 -0.027193705 2 1 -0.000297204 -0.000422425 0.001327195 3 6 0.002265831 0.001845297 0.013573958 4 1 -0.000768176 0.007165543 -0.018967362 5 6 -0.004189761 0.000628425 0.012905092 6 1 0.005973826 0.007239464 -0.019323987 7 1 -0.000018846 0.000806960 -0.002227241 8 1 0.000554412 0.001189802 -0.002838659 9 6 -0.003728518 -0.008199362 0.026059936 10 1 0.000294422 0.000430240 -0.001321738 11 6 -0.002542137 -0.000886062 -0.014342581 12 1 0.000842217 -0.007041748 0.018804057 13 6 0.003298398 -0.000873713 -0.012500990 14 1 -0.006532061 -0.008268240 0.020984652 15 1 0.000039680 -0.000727157 0.002101637 16 1 -0.000568046 -0.001290735 0.002959735 ------------------------------------------------------------------- Cartesian Forces: Max 0.027193705 RMS 0.009377555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011251969 RMS 0.004206801 Search for a saddle point. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.10145 0.01176 0.01585 0.01620 0.01741 Eigenvalues --- 0.02246 0.02440 0.02481 0.02877 0.03209 Eigenvalues --- 0.03257 0.04601 0.05325 0.05568 0.08580 Eigenvalues --- 0.09098 0.11446 0.12250 0.12345 0.12376 Eigenvalues --- 0.12403 0.13319 0.13634 0.14225 0.15901 Eigenvalues --- 0.18004 0.19981 0.22375 0.29540 0.38973 Eigenvalues --- 0.39148 0.39160 0.39387 0.39756 0.40088 Eigenvalues --- 0.40266 0.40342 0.40372 0.40412 0.48274 Eigenvalues --- 0.50498 0.557791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.55161 -0.54154 -0.16995 0.16850 -0.16335 R19 D13 D5 D11 D3 1 0.16112 -0.15546 -0.15022 -0.14918 -0.14782 RFO step: Lambda0=2.804856196D-07 Lambda=-2.21459724D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.02515033 RMS(Int)= 0.00081899 Iteration 2 RMS(Cart)= 0.00060784 RMS(Int)= 0.00045500 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00045500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03192 0.00004 0.00000 -0.00040 -0.00040 2.03152 R2 2.60643 -0.00147 0.00000 0.00290 0.00278 2.60922 R3 2.60963 -0.00161 0.00000 0.00247 0.00234 2.61198 R4 4.84133 0.00343 0.00000 0.06872 0.06900 4.91033 R5 4.71145 0.00844 0.00000 0.09409 0.09436 4.80580 R6 2.01160 -0.00066 0.00000 0.00276 0.00274 2.01433 R7 2.02720 0.00031 0.00000 0.00105 0.00105 2.02825 R8 3.89373 -0.00554 0.00000 -0.04059 -0.04088 3.85284 R9 4.15612 0.01072 0.00000 0.07990 0.07975 4.23588 R10 4.85385 0.00312 0.00000 0.06591 0.06616 4.92000 R11 4.21763 0.01125 0.00000 0.07262 0.07259 4.29022 R12 2.01157 -0.00039 0.00000 0.00244 0.00245 2.01403 R13 2.02687 0.00027 0.00000 0.00114 0.00114 2.02801 R14 3.90196 -0.00578 0.00000 -0.04371 -0.04401 3.85795 R15 4.22061 0.01082 0.00000 0.06947 0.06940 4.29001 R16 4.76480 0.00752 0.00000 0.08642 0.08668 4.85148 R17 4.20144 0.00944 0.00000 0.06926 0.06914 4.27058 R18 2.03179 0.00004 0.00000 -0.00038 -0.00038 2.03141 R19 2.60907 -0.00200 0.00000 0.00255 0.00242 2.61149 R20 2.60738 -0.00075 0.00000 0.00282 0.00269 2.61007 R21 2.01179 -0.00064 0.00000 0.00278 0.00277 2.01456 R22 2.02719 0.00034 0.00000 0.00109 0.00109 2.02827 R23 2.01013 -0.00037 0.00000 0.00243 0.00246 2.01258 R24 2.02681 0.00025 0.00000 0.00108 0.00108 2.02788 A1 2.08204 0.00077 0.00000 0.00119 0.00097 2.08301 A2 2.08025 0.00092 0.00000 0.00110 0.00089 2.08114 A3 2.11049 -0.00228 0.00000 -0.00856 -0.00907 2.10142 A4 2.09411 -0.00040 0.00000 -0.00760 -0.00860 2.08552 A5 2.11744 -0.00071 0.00000 -0.00553 -0.00636 2.11109 A6 2.03716 -0.00075 0.00000 -0.00623 -0.00711 2.03004 A7 2.08519 -0.00121 0.00000 -0.00549 -0.00649 2.07870 A8 2.11965 -0.00026 0.00000 -0.00637 -0.00718 2.11247 A9 2.04343 -0.00035 0.00000 -0.00756 -0.00843 2.03500 A10 2.08213 0.00078 0.00000 0.00131 0.00110 2.08323 A11 2.08140 0.00089 0.00000 0.00081 0.00061 2.08201 A12 2.10920 -0.00224 0.00000 -0.00835 -0.00888 2.10033 A13 2.09305 -0.00050 0.00000 -0.00766 -0.00866 2.08439 A14 2.11737 -0.00070 0.00000 -0.00577 -0.00658 2.11079 A15 2.03665 -0.00067 0.00000 -0.00629 -0.00716 2.02949 A16 2.08486 -0.00126 0.00000 -0.00514 -0.00620 2.07866 A17 2.12142 -0.00019 0.00000 -0.00631 -0.00715 2.11428 A18 2.04497 -0.00029 0.00000 -0.00746 -0.00835 2.03662 D1 -3.00910 0.00363 0.00000 0.03377 0.03354 -2.97556 D2 -0.15569 -0.00408 0.00000 -0.04638 -0.04616 -0.20185 D3 0.28825 0.00790 0.00000 0.08027 0.07988 0.36813 D4 -3.14153 0.00019 0.00000 0.00013 0.00018 -3.14135 D5 3.02522 -0.00261 0.00000 -0.03418 -0.03402 2.99120 D6 0.17262 0.00479 0.00000 0.04557 0.04535 0.21797 D7 -0.27197 -0.00688 0.00000 -0.08063 -0.08030 -0.35227 D8 -3.12457 0.00052 0.00000 -0.00089 -0.00093 -3.12550 D9 3.00152 -0.00362 0.00000 -0.03305 -0.03281 2.96870 D10 0.15487 0.00392 0.00000 0.04660 0.04639 0.20126 D11 -0.29600 -0.00781 0.00000 -0.07920 -0.07881 -0.37481 D12 3.14054 -0.00027 0.00000 0.00045 0.00039 3.14093 D13 -3.03642 0.00256 0.00000 0.03567 0.03551 -3.00090 D14 -0.17126 -0.00489 0.00000 -0.04560 -0.04539 -0.21665 D15 0.26103 0.00676 0.00000 0.08176 0.08144 0.34247 D16 3.12619 -0.00069 0.00000 0.00049 0.00053 3.12672 Item Value Threshold Converged? Maximum Force 0.011252 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.081508 0.001800 NO RMS Displacement 0.025251 0.001200 NO Predicted change in Energy=-8.229683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254573 0.847649 -0.385933 2 1 0 0.259102 -0.191957 -0.659615 3 6 0 -0.951787 1.498898 -0.221589 4 1 0 -0.964286 2.557966 -0.101398 5 6 0 1.432433 1.442745 0.025143 6 1 0 1.458924 2.499293 0.162577 7 1 0 -1.871720 1.045021 -0.537336 8 1 0 2.377122 0.952092 -0.110974 9 6 0 0.033011 1.926321 2.219145 10 1 0 0.026815 2.963563 2.501397 11 6 0 1.241302 1.277085 2.050956 12 1 0 1.254312 0.218174 1.928401 13 6 0 -1.142068 1.332626 1.801528 14 1 0 -1.163651 0.279102 1.647011 15 1 0 2.160247 1.729743 2.371347 16 1 0 -2.088707 1.819249 1.938047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075036 0.000000 3 C 1.380739 2.125349 0.000000 4 H 2.119377 3.061104 1.065940 0.000000 5 C 1.382200 2.125524 2.397611 2.646506 0.000000 6 H 2.116424 3.059150 2.638163 2.438252 1.065778 7 H 2.140795 2.466874 1.073302 1.817273 3.375203 8 H 2.142831 2.468980 3.375333 3.707281 1.073176 9 C 2.828259 3.581267 2.666402 2.603554 2.646860 10 H 3.586871 4.472500 3.243079 2.814486 3.228077 11 C 2.663921 3.235737 3.165960 3.337349 2.041541 12 H 2.598433 2.802940 3.336103 3.810103 2.270174 13 C 2.640226 3.216341 2.038837 2.270284 3.129812 14 H 2.543122 2.750754 2.241530 2.879219 3.274779 15 H 3.465872 4.061282 4.057260 4.069782 2.473207 16 H 3.440328 4.037945 2.461553 2.443228 4.024846 6 7 8 9 10 6 H 0.000000 7 H 3.701078 0.000000 8 H 1.819821 4.271192 0.000000 9 C 2.567294 3.464517 3.445785 0.000000 10 H 2.781468 4.064374 4.049006 1.074978 0.000000 11 C 2.259895 4.055122 2.463666 1.381941 2.126520 12 H 2.891973 4.066400 2.440981 2.119876 3.061411 13 C 3.288226 2.466859 4.023328 1.381191 2.125103 14 H 3.743086 2.420613 4.010050 2.114867 3.058351 15 H 2.441869 5.018569 2.610305 2.141714 2.467946 16 H 4.024977 2.602698 4.989397 2.142934 2.470274 11 12 13 14 15 11 C 0.000000 12 H 1.066059 0.000000 13 C 2.397030 2.645890 0.000000 14 H 2.634946 2.435043 1.065013 0.000000 15 H 1.073316 1.817075 3.374563 3.698285 0.000000 16 H 3.375745 3.706658 1.073110 1.820023 4.271928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357614 0.275664 -0.275637 2 1 0 -1.817085 0.375028 -1.242444 3 6 0 -1.211032 -0.980678 0.278038 4 1 0 -0.898694 -1.073677 1.292939 5 6 0 -0.714477 1.364947 0.281421 6 1 0 -0.381421 1.309074 1.292279 7 1 0 -1.706127 -1.832673 -0.147359 8 1 0 -0.832924 2.348279 -0.131781 9 6 0 1.361017 -0.277653 0.273848 10 1 0 1.828232 -0.379387 1.236624 11 6 0 1.211270 0.980865 -0.277033 12 1 0 0.896710 1.074600 -1.291305 13 6 0 0.712065 -1.363604 -0.280462 14 1 0 0.363440 -1.301324 -1.284870 15 1 0 1.710563 1.831487 0.146237 16 1 0 0.829940 -2.348652 0.128625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6508513 4.0976098 2.5118027 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.4845813014 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) = -231.607049669 A.U. after 11 cycles Convg = 0.4316D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004215841 0.006683174 -0.022542603 2 1 -0.000241444 -0.000353332 0.001006567 3 6 0.001307590 0.000891438 0.010516743 4 1 -0.001248993 0.005534749 -0.014613704 5 6 -0.003011600 -0.000058458 0.010210342 6 1 0.005259955 0.005708336 -0.014990057 7 1 -0.000096290 0.000730929 -0.001811799 8 1 0.000522273 0.000971942 -0.002031851 9 6 -0.003078388 -0.006499216 0.021671261 10 1 0.000245742 0.000360525 -0.001005223 11 6 -0.001491160 -0.000269439 -0.011131744 12 1 0.001318009 -0.005424269 0.014548547 13 6 0.002420286 -0.000011748 -0.009932121 14 1 -0.005696619 -0.006551977 0.016278250 15 1 0.000113592 -0.000674686 0.001686223 16 1 -0.000538794 -0.001037968 0.002141170 ------------------------------------------------------------------- Cartesian Forces: Max 0.022542603 RMS 0.007477517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007719961 RMS 0.003158824 Search for a saddle point. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.10122 0.01176 0.01618 0.01701 0.01739 Eigenvalues --- 0.02287 0.02437 0.02495 0.02873 0.03188 Eigenvalues --- 0.03237 0.04721 0.05296 0.05536 0.08594 Eigenvalues --- 0.09112 0.11254 0.12212 0.12339 0.12360 Eigenvalues --- 0.12393 0.13238 0.13595 0.14127 0.15823 Eigenvalues --- 0.17896 0.19949 0.22387 0.29503 0.38507 Eigenvalues --- 0.39019 0.39150 0.39185 0.39647 0.40016 Eigenvalues --- 0.40263 0.40337 0.40370 0.40411 0.48271 Eigenvalues --- 0.50642 0.557581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.55033 -0.54122 -0.17026 0.16866 -0.16364 R19 D13 D5 D11 D3 1 0.16128 -0.15542 -0.15049 -0.14926 -0.14690 RFO step: Lambda0=9.561048411D-10 Lambda=-1.50433796D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.02178828 RMS(Int)= 0.00066243 Iteration 2 RMS(Cart)= 0.00051256 RMS(Int)= 0.00039177 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00039177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03152 0.00008 0.00000 -0.00010 -0.00010 2.03142 R2 2.60922 -0.00032 0.00000 0.00433 0.00425 2.61347 R3 2.61198 -0.00050 0.00000 0.00348 0.00340 2.61538 R4 4.91033 0.00368 0.00000 0.08068 0.08086 4.99119 R5 4.80580 0.00723 0.00000 0.10536 0.10554 4.91134 R6 2.01433 -0.00004 0.00000 0.00388 0.00385 2.01818 R7 2.02825 0.00031 0.00000 0.00135 0.00135 2.02960 R8 3.85284 -0.00376 0.00000 -0.02991 -0.03010 3.82274 R9 4.23588 0.00762 0.00000 0.07395 0.07384 4.30972 R10 4.92000 0.00346 0.00000 0.07795 0.07811 4.99812 R11 4.29022 0.00772 0.00000 0.06355 0.06354 4.35375 R12 2.01403 0.00013 0.00000 0.00360 0.00361 2.01764 R13 2.02801 0.00027 0.00000 0.00141 0.00141 2.02942 R14 3.85795 -0.00402 0.00000 -0.03090 -0.03110 3.82685 R15 4.29001 0.00747 0.00000 0.06186 0.06183 4.35183 R16 4.85148 0.00646 0.00000 0.09644 0.09660 4.94808 R17 4.27058 0.00668 0.00000 0.06433 0.06425 4.33483 R18 2.03141 0.00008 0.00000 -0.00008 -0.00008 2.03133 R19 2.61149 -0.00067 0.00000 0.00361 0.00352 2.61501 R20 2.61007 0.00005 0.00000 0.00416 0.00408 2.61415 R21 2.01456 -0.00007 0.00000 0.00378 0.00377 2.01833 R22 2.02827 0.00032 0.00000 0.00138 0.00138 2.02965 R23 2.01258 0.00020 0.00000 0.00379 0.00381 2.01640 R24 2.02788 0.00028 0.00000 0.00139 0.00139 2.02927 A1 2.08301 0.00033 0.00000 -0.00199 -0.00226 2.08074 A2 2.08114 0.00048 0.00000 -0.00164 -0.00190 2.07924 A3 2.10142 -0.00141 0.00000 -0.00464 -0.00508 2.09634 A4 2.08552 -0.00044 0.00000 -0.00576 -0.00658 2.07894 A5 2.11109 -0.00061 0.00000 -0.00798 -0.00871 2.10238 A6 2.03004 -0.00079 0.00000 -0.00953 -0.01033 2.01972 A7 2.07870 -0.00093 0.00000 -0.00355 -0.00436 2.07434 A8 2.11247 -0.00027 0.00000 -0.00831 -0.00901 2.10347 A9 2.03500 -0.00059 0.00000 -0.01111 -0.01187 2.02313 A10 2.08323 0.00034 0.00000 -0.00180 -0.00206 2.08117 A11 2.08201 0.00047 0.00000 -0.00199 -0.00224 2.07978 A12 2.10033 -0.00140 0.00000 -0.00445 -0.00491 2.09541 A13 2.08439 -0.00049 0.00000 -0.00551 -0.00631 2.07808 A14 2.11079 -0.00058 0.00000 -0.00796 -0.00864 2.10214 A15 2.02949 -0.00075 0.00000 -0.00960 -0.01035 2.01914 A16 2.07866 -0.00098 0.00000 -0.00345 -0.00434 2.07432 A17 2.11428 -0.00023 0.00000 -0.00861 -0.00936 2.10492 A18 2.03662 -0.00054 0.00000 -0.01113 -0.01196 2.02466 D1 -2.97556 0.00270 0.00000 0.03137 0.03117 -2.94439 D2 -0.20185 -0.00323 0.00000 -0.04345 -0.04323 -0.24509 D3 0.36813 0.00603 0.00000 0.07844 0.07810 0.44623 D4 -3.14135 0.00010 0.00000 0.00362 0.00370 -3.13765 D5 2.99120 -0.00210 0.00000 -0.03329 -0.03314 2.95807 D6 0.21797 0.00357 0.00000 0.04041 0.04021 0.25818 D7 -0.35227 -0.00545 0.00000 -0.08035 -0.08007 -0.43234 D8 -3.12550 0.00023 0.00000 -0.00665 -0.00673 -3.13223 D9 2.96870 -0.00268 0.00000 -0.02985 -0.02965 2.93905 D10 0.20126 0.00309 0.00000 0.04305 0.04286 0.24411 D11 -0.37481 -0.00597 0.00000 -0.07679 -0.07647 -0.45128 D12 3.14093 -0.00020 0.00000 -0.00389 -0.00396 3.13697 D13 -3.00090 0.00207 0.00000 0.03555 0.03540 -2.96550 D14 -0.21665 -0.00367 0.00000 -0.04119 -0.04098 -0.25763 D15 0.34247 0.00537 0.00000 0.08244 0.08216 0.42463 D16 3.12672 -0.00037 0.00000 0.00569 0.00578 3.13250 Item Value Threshold Converged? Maximum Force 0.007720 0.000450 NO RMS Force 0.003159 0.000300 NO Maximum Displacement 0.076348 0.001800 NO RMS Displacement 0.021881 0.001200 NO Predicted change in Energy=-5.984206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257899 0.859585 -0.395503 2 1 0 0.260304 -0.183588 -0.655065 3 6 0 -0.950423 1.506531 -0.210902 4 1 0 -0.963146 2.571666 -0.134086 5 6 0 1.434147 1.450105 0.032495 6 1 0 1.472643 2.512977 0.126184 7 1 0 -1.866927 1.051786 -0.537615 8 1 0 2.376913 0.957475 -0.115217 9 6 0 0.029777 1.914601 2.227653 10 1 0 0.025049 2.956008 2.493991 11 6 0 1.239991 1.270272 2.040213 12 1 0 1.254051 0.205216 1.961517 13 6 0 -1.143895 1.324269 1.794466 14 1 0 -1.177504 0.263154 1.687413 15 1 0 2.155405 1.724846 2.370290 16 1 0 -2.088664 1.812666 1.942871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074983 0.000000 3 C 1.382989 2.125945 0.000000 4 H 2.119082 3.059359 1.067977 0.000000 5 C 1.384000 2.125935 2.397624 2.651917 0.000000 6 H 2.116947 3.058035 2.645337 2.450357 1.067688 7 H 2.138229 2.462733 1.074018 1.813751 3.373540 8 H 2.139711 2.464446 3.373689 3.709712 1.073923 9 C 2.836556 3.572898 2.659674 2.644890 2.647023 10 H 3.577483 4.452972 3.220089 2.833908 3.211271 11 C 2.658172 3.215279 3.149802 3.357829 2.025084 12 H 2.641224 2.825810 3.357459 3.861036 2.302891 13 C 2.641386 3.200876 2.022907 2.303906 3.125168 14 H 2.598971 2.784614 2.280604 2.948396 3.311847 15 H 3.463931 4.047999 4.044302 4.088320 2.461906 16 H 3.447131 4.031371 2.455209 2.481254 4.023827 6 7 8 9 10 6 H 0.000000 7 H 3.705191 0.000000 8 H 1.815369 4.265852 0.000000 9 C 2.618413 3.462463 3.451692 0.000000 10 H 2.810394 4.049231 4.041456 1.074936 0.000000 11 C 2.293893 4.043003 2.456890 1.383803 2.126900 12 H 2.956686 4.086912 2.477809 2.119357 3.059548 13 C 3.323020 2.456751 4.022128 1.383348 2.125639 14 H 3.810830 2.459267 4.045422 2.115813 3.057477 15 H 2.474536 5.008800 2.610683 2.138843 2.463632 16 H 4.058780 2.604020 4.990837 2.139926 2.465511 11 12 13 14 15 11 C 0.000000 12 H 1.068052 0.000000 13 C 2.397128 2.651478 0.000000 14 H 2.642545 2.447642 1.067031 0.000000 15 H 1.074044 1.813507 3.373043 3.702857 0.000000 16 H 3.373961 3.709176 1.073845 1.815616 4.266441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374326 0.204009 -0.278284 2 1 0 -1.814314 0.272908 -1.256677 3 6 0 -1.147190 -1.043658 0.273436 4 1 0 -0.883437 -1.115087 1.305864 5 6 0 -0.781843 1.325967 0.274555 6 1 0 -0.498989 1.304923 1.303879 7 1 0 -1.601231 -1.918467 -0.153261 8 1 0 -0.960525 2.298983 -0.143323 9 6 0 1.377028 -0.205699 0.276906 10 1 0 1.823226 -0.277153 1.252246 11 6 0 1.147675 1.043859 -0.271650 12 1 0 0.882165 1.116709 -1.303607 13 6 0 0.779627 -1.324844 -0.274706 14 1 0 0.484234 -1.298366 -1.299692 15 1 0 1.604928 1.917426 0.154226 16 1 0 0.958124 -2.299674 0.138804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6434657 4.1054489 2.5155193 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.3780669620 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) = -231.612960830 A.U. after 12 cycles Convg = 0.8033D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003075846 0.005007329 -0.016540976 2 1 -0.000164881 -0.000288013 0.000629337 3 6 0.000727847 0.000485768 0.007204619 4 1 -0.001341682 0.003852567 -0.010387737 5 6 -0.002011102 -0.000194261 0.006947415 6 1 0.004182077 0.004067489 -0.010729132 7 1 -0.000148044 0.000564199 -0.001204439 8 1 0.000424420 0.000674644 -0.001207648 9 6 -0.002233782 -0.004859040 0.015916433 10 1 0.000183176 0.000292167 -0.000631164 11 6 -0.000883984 -0.000094109 -0.007491347 12 1 0.001385997 -0.003783269 0.010371500 13 6 0.001614806 0.000203694 -0.006947809 14 1 -0.004517550 -0.004689347 0.011678398 15 1 0.000157541 -0.000516187 0.001085780 16 1 -0.000450684 -0.000723629 0.001306769 ------------------------------------------------------------------- Cartesian Forces: Max 0.016540976 RMS 0.005377456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005594538 RMS 0.002214172 Search for a saddle point. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.10096 0.01176 0.01615 0.01730 0.01762 Eigenvalues --- 0.02326 0.02434 0.02533 0.02869 0.03162 Eigenvalues --- 0.03216 0.04754 0.05261 0.05499 0.08566 Eigenvalues --- 0.09075 0.11033 0.12170 0.12328 0.12344 Eigenvalues --- 0.12377 0.13144 0.13557 0.13998 0.15731 Eigenvalues --- 0.17748 0.19919 0.22424 0.29456 0.38093 Eigenvalues --- 0.38704 0.39145 0.39170 0.39563 0.39928 Eigenvalues --- 0.40261 0.40333 0.40369 0.40410 0.48264 Eigenvalues --- 0.50713 0.557201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.54863 -0.53953 -0.17081 0.16914 -0.16422 R19 D13 D5 D11 D3 1 0.16182 -0.15616 -0.15083 -0.14908 -0.14706 RFO step: Lambda0=1.318286882D-08 Lambda=-8.95767748D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.02150036 RMS(Int)= 0.00056083 Iteration 2 RMS(Cart)= 0.00049717 RMS(Int)= 0.00030309 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00030309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03142 0.00013 0.00000 0.00029 0.00029 2.03171 R2 2.61347 0.00027 0.00000 0.00513 0.00510 2.61857 R3 2.61538 0.00005 0.00000 0.00426 0.00423 2.61961 R4 4.99119 0.00320 0.00000 0.08838 0.08846 5.07965 R5 4.91134 0.00559 0.00000 0.11436 0.11444 5.02579 R6 2.01818 0.00012 0.00000 0.00420 0.00418 2.02236 R7 2.02960 0.00025 0.00000 0.00157 0.00157 2.03117 R8 3.82274 -0.00256 0.00000 -0.02110 -0.02118 3.80157 R9 4.30972 0.00516 0.00000 0.07170 0.07163 4.38135 R10 4.99812 0.00305 0.00000 0.08631 0.08637 5.08449 R11 4.35375 0.00504 0.00000 0.05825 0.05827 4.41202 R12 2.01764 0.00024 0.00000 0.00398 0.00399 2.02162 R13 2.02942 0.00023 0.00000 0.00158 0.00158 2.03100 R14 3.82685 -0.00269 0.00000 -0.02161 -0.02169 3.80517 R15 4.35183 0.00492 0.00000 0.05899 0.05899 4.41082 R16 4.94808 0.00500 0.00000 0.10333 0.10339 5.05147 R17 4.33483 0.00454 0.00000 0.06384 0.06380 4.39863 R18 2.03133 0.00013 0.00000 0.00031 0.00031 2.03165 R19 2.61501 0.00000 0.00000 0.00441 0.00437 2.61938 R20 2.61415 0.00045 0.00000 0.00492 0.00488 2.61903 R21 2.01833 0.00009 0.00000 0.00401 0.00400 2.02232 R22 2.02965 0.00025 0.00000 0.00156 0.00156 2.03121 R23 2.01640 0.00033 0.00000 0.00435 0.00437 2.02076 R24 2.02927 0.00025 0.00000 0.00162 0.00162 2.03089 A1 2.08074 -0.00002 0.00000 -0.00496 -0.00524 2.07550 A2 2.07924 0.00010 0.00000 -0.00432 -0.00459 2.07465 A3 2.09634 -0.00060 0.00000 -0.00053 -0.00086 2.09547 A4 2.07894 -0.00030 0.00000 -0.00292 -0.00352 2.07542 A5 2.10238 -0.00044 0.00000 -0.00951 -0.01009 2.09229 A6 2.01972 -0.00075 0.00000 -0.01240 -0.01305 2.00666 A7 2.07434 -0.00058 0.00000 -0.00112 -0.00171 2.07263 A8 2.10347 -0.00020 0.00000 -0.00948 -0.01002 2.09344 A9 2.02313 -0.00063 0.00000 -0.01381 -0.01443 2.00870 A10 2.08117 -0.00003 0.00000 -0.00489 -0.00517 2.07600 A11 2.07978 0.00011 0.00000 -0.00456 -0.00483 2.07495 A12 2.09541 -0.00059 0.00000 -0.00036 -0.00071 2.09470 A13 2.07808 -0.00032 0.00000 -0.00240 -0.00297 2.07512 A14 2.10214 -0.00041 0.00000 -0.00935 -0.00988 2.09227 A15 2.01914 -0.00072 0.00000 -0.01240 -0.01299 2.00615 A16 2.07432 -0.00064 0.00000 -0.00129 -0.00196 2.07236 A17 2.10492 -0.00018 0.00000 -0.00995 -0.01055 2.09436 A18 2.02466 -0.00060 0.00000 -0.01403 -0.01471 2.00995 D1 -2.94439 0.00178 0.00000 0.02912 0.02896 -2.91543 D2 -0.24509 -0.00218 0.00000 -0.03720 -0.03702 -0.28211 D3 0.44623 0.00413 0.00000 0.07438 0.07414 0.52037 D4 -3.13765 0.00016 0.00000 0.00807 0.00815 -3.12950 D5 2.95807 -0.00145 0.00000 -0.03267 -0.03256 2.92551 D6 0.25818 0.00230 0.00000 0.03272 0.03256 0.29074 D7 -0.43234 -0.00381 0.00000 -0.07799 -0.07781 -0.51015 D8 -3.13223 -0.00005 0.00000 -0.01260 -0.01269 3.13826 D9 2.93905 -0.00176 0.00000 -0.02728 -0.02714 2.91192 D10 0.24411 0.00206 0.00000 0.03661 0.03645 0.28056 D11 -0.45128 -0.00408 0.00000 -0.07264 -0.07242 -0.52370 D12 3.13697 -0.00026 0.00000 -0.00876 -0.00884 3.12813 D13 -2.96550 0.00144 0.00000 0.03518 0.03506 -2.93044 D14 -0.25763 -0.00240 0.00000 -0.03372 -0.03355 -0.29118 D15 0.42463 0.00378 0.00000 0.08056 0.08037 0.50500 D16 3.13250 -0.00006 0.00000 0.01166 0.01176 -3.13893 Item Value Threshold Converged? Maximum Force 0.005595 0.000450 NO RMS Force 0.002214 0.000300 NO Maximum Displacement 0.072627 0.001800 NO RMS Displacement 0.021615 0.001200 NO Predicted change in Energy=-3.934424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261318 0.873788 -0.407086 2 1 0 0.262382 -0.172416 -0.654824 3 6 0 -0.951184 1.512845 -0.203175 4 1 0 -0.972523 2.582145 -0.165156 5 6 0 1.437345 1.457397 0.037903 6 1 0 1.493873 2.524311 0.092353 7 1 0 -1.862350 1.052445 -0.539497 8 1 0 2.376433 0.958644 -0.118526 9 6 0 0.026887 1.900610 2.238174 10 1 0 0.024040 2.945642 2.490649 11 6 0 1.240568 1.263447 2.032465 12 1 0 1.263146 0.194247 1.992936 13 6 0 -1.147363 1.317089 1.789346 14 1 0 -1.200109 0.250938 1.725845 15 1 0 2.151110 1.723892 2.370468 16 1 0 -2.087950 1.812544 1.946829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075137 0.000000 3 C 1.385689 2.125284 0.000000 4 H 2.121174 3.058165 1.070189 0.000000 5 C 1.386237 2.125252 2.401305 2.667163 0.000000 6 H 2.119636 3.057316 2.662463 2.480477 1.069798 7 H 2.135279 2.455213 1.074851 1.808842 3.374221 8 H 2.136394 2.456853 3.374514 3.722021 1.074761 9 C 2.847230 3.566838 2.658415 2.690596 2.650853 10 H 3.570118 4.435436 3.203225 2.859819 3.198166 11 C 2.657475 3.200011 3.140711 3.386189 2.013608 12 H 2.688036 2.854226 3.385980 3.918882 2.334105 13 C 2.646735 3.190606 2.011702 2.334741 3.125372 14 H 2.659531 2.825897 2.318510 3.010350 3.355720 15 H 3.465371 4.039266 4.036385 4.113766 2.453842 16 H 3.455609 4.028986 2.450423 2.509371 4.024653 6 7 8 9 10 6 H 0.000000 7 H 3.718853 0.000000 8 H 1.809612 4.260669 0.000000 9 C 2.673125 3.464688 3.458569 0.000000 10 H 2.844249 4.040352 4.036051 1.075101 0.000000 11 C 2.327654 4.035792 2.451501 1.386115 2.125948 12 H 3.015733 4.113204 2.506389 2.121356 3.058312 13 C 3.363524 2.450460 4.023133 1.385932 2.125134 14 H 3.885108 2.492540 4.085855 2.118825 3.056942 15 H 2.502486 5.002660 2.613708 2.135662 2.455920 16 H 4.095748 2.609687 4.992550 2.136627 2.457671 11 12 13 14 15 11 C 0.000000 12 H 1.070168 0.000000 13 C 2.400875 2.666978 0.000000 14 H 2.660093 2.478341 1.069342 0.000000 15 H 1.074868 1.808542 3.373887 3.716961 0.000000 16 H 3.374593 3.721674 1.074701 1.809892 4.261098 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388426 0.136001 -0.278987 2 1 0 -1.808496 0.179101 -1.267726 3 6 0 -1.087024 -1.101133 0.267629 4 1 0 -0.869922 -1.165638 1.313578 5 6 0 -0.844855 1.287929 0.268046 6 1 0 -0.611504 1.301341 1.311998 7 1 0 -1.501231 -1.993286 -0.165731 8 1 0 -1.077451 2.246251 -0.159306 9 6 0 1.390396 -0.137054 0.278066 10 1 0 1.814927 -0.181883 1.264781 11 6 0 1.087547 1.101181 -0.266336 12 1 0 0.868980 1.166917 -1.311883 13 6 0 0.843064 -1.287213 -0.268165 14 1 0 0.600943 -1.296886 -1.309691 15 1 0 1.503414 1.992710 0.166760 16 1 0 1.076137 -2.246898 0.155703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6276856 4.1020656 2.5103720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0562636708 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) = -231.616864230 A.U. after 12 cycles Convg = 0.6313D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001988195 0.003338664 -0.010400632 2 1 -0.000079107 -0.000189628 0.000249844 3 6 0.000430493 0.000104408 0.003913528 4 1 -0.000991895 0.002360260 -0.006311481 5 6 -0.001204477 -0.000413619 0.003653394 6 1 0.002735948 0.002608196 -0.006538606 7 1 -0.000123165 0.000320005 -0.000601559 8 1 0.000258093 0.000333246 -0.000575257 9 6 -0.001384056 -0.003241508 0.009993692 10 1 0.000106765 0.000190413 -0.000252774 11 6 -0.000535660 0.000239143 -0.003953015 12 1 0.000998733 -0.002360255 0.006279822 13 6 0.000953257 0.000349655 -0.003823584 14 1 -0.002990262 -0.002986538 0.007192457 15 1 0.000121520 -0.000281590 0.000546440 16 1 -0.000284383 -0.000370852 0.000627732 ------------------------------------------------------------------- Cartesian Forces: Max 0.010400632 RMS 0.003287949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003712020 RMS 0.001325511 Search for a saddle point. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.10067 0.01175 0.01612 0.01702 0.01732 Eigenvalues --- 0.02366 0.02430 0.02587 0.02865 0.03133 Eigenvalues --- 0.03197 0.04776 0.05225 0.05461 0.08528 Eigenvalues --- 0.09038 0.10800 0.12105 0.12310 0.12326 Eigenvalues --- 0.12358 0.13048 0.13526 0.13867 0.15630 Eigenvalues --- 0.17560 0.19884 0.22430 0.29403 0.37731 Eigenvalues --- 0.38375 0.39141 0.39167 0.39500 0.39839 Eigenvalues --- 0.40259 0.40330 0.40369 0.40408 0.48251 Eigenvalues --- 0.50704 0.556601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.54658 -0.53644 -0.17164 0.16990 -0.16511 R19 D13 D5 D11 D3 1 0.16267 -0.15770 -0.15130 -0.14886 -0.14824 RFO step: Lambda0=3.170698905D-07 Lambda=-4.04261135D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.02177862 RMS(Int)= 0.00043425 Iteration 2 RMS(Cart)= 0.00045091 RMS(Int)= 0.00021236 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00021236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03171 0.00013 0.00000 0.00059 0.00059 2.03230 R2 2.61857 0.00030 0.00000 0.00470 0.00469 2.62327 R3 2.61961 0.00006 0.00000 0.00415 0.00415 2.62375 R4 5.07965 0.00228 0.00000 0.09569 0.09572 5.17537 R5 5.02579 0.00371 0.00000 0.12376 0.12379 5.14957 R6 2.02236 0.00025 0.00000 0.00501 0.00498 2.02735 R7 2.03117 0.00016 0.00000 0.00150 0.00150 2.03267 R8 3.80157 -0.00108 0.00000 -0.00109 -0.00111 3.80046 R9 4.38135 0.00293 0.00000 0.07049 0.07043 4.45178 R10 5.08449 0.00215 0.00000 0.09400 0.09401 5.17850 R11 4.41202 0.00276 0.00000 0.05531 0.05535 4.46737 R12 2.02162 0.00041 0.00000 0.00517 0.00519 2.02681 R13 2.03100 0.00015 0.00000 0.00156 0.00156 2.03256 R14 3.80517 -0.00102 0.00000 -0.00308 -0.00311 3.80206 R15 4.41082 0.00267 0.00000 0.05670 0.05672 4.46754 R16 5.05147 0.00334 0.00000 0.11103 0.11105 5.16252 R17 4.39863 0.00251 0.00000 0.06262 0.06259 4.46122 R18 2.03165 0.00013 0.00000 0.00062 0.00062 2.03227 R19 2.61938 0.00006 0.00000 0.00435 0.00433 2.62371 R20 2.61903 0.00039 0.00000 0.00438 0.00437 2.62340 R21 2.02232 0.00027 0.00000 0.00497 0.00495 2.02728 R22 2.03121 0.00015 0.00000 0.00145 0.00145 2.03265 R23 2.02076 0.00045 0.00000 0.00557 0.00559 2.02636 R24 2.03089 0.00017 0.00000 0.00163 0.00163 2.03252 A1 2.07550 -0.00006 0.00000 -0.00637 -0.00662 2.06888 A2 2.07465 0.00000 0.00000 -0.00609 -0.00633 2.06831 A3 2.09547 -0.00032 0.00000 0.00181 0.00156 2.09704 A4 2.07542 -0.00027 0.00000 -0.00200 -0.00238 2.07304 A5 2.09229 -0.00022 0.00000 -0.00897 -0.00935 2.08294 A6 2.00666 -0.00049 0.00000 -0.01252 -0.01297 1.99369 A7 2.07263 -0.00042 0.00000 0.00017 -0.00024 2.07239 A8 2.09344 -0.00011 0.00000 -0.00973 -0.01011 2.08333 A9 2.00870 -0.00039 0.00000 -0.01398 -0.01442 1.99428 A10 2.07600 -0.00009 0.00000 -0.00665 -0.00690 2.06910 A11 2.07495 0.00002 0.00000 -0.00610 -0.00634 2.06861 A12 2.09470 -0.00030 0.00000 0.00204 0.00178 2.09648 A13 2.07512 -0.00031 0.00000 -0.00190 -0.00227 2.07285 A14 2.09227 -0.00020 0.00000 -0.00905 -0.00942 2.08285 A15 2.00615 -0.00043 0.00000 -0.01229 -0.01273 1.99342 A16 2.07236 -0.00044 0.00000 0.00035 -0.00009 2.07227 A17 2.09436 -0.00010 0.00000 -0.00998 -0.01039 2.08398 A18 2.00995 -0.00041 0.00000 -0.01456 -0.01503 1.99492 D1 -2.91543 0.00106 0.00000 0.02682 0.02671 -2.88872 D2 -0.28211 -0.00120 0.00000 -0.02767 -0.02755 -0.30966 D3 0.52037 0.00250 0.00000 0.06849 0.06833 0.58870 D4 -3.12950 0.00023 0.00000 0.01400 0.01407 -3.11543 D5 2.92551 -0.00087 0.00000 -0.03200 -0.03193 2.89357 D6 0.29074 0.00125 0.00000 0.02308 0.02296 0.31370 D7 -0.51015 -0.00231 0.00000 -0.07370 -0.07359 -0.58374 D8 3.13826 -0.00020 0.00000 -0.01862 -0.01869 3.11957 D9 2.91192 -0.00102 0.00000 -0.02523 -0.02512 2.88680 D10 0.28056 0.00115 0.00000 0.02846 0.02833 0.30889 D11 -0.52370 -0.00243 0.00000 -0.06716 -0.06700 -0.59070 D12 3.12813 -0.00027 0.00000 -0.01348 -0.01355 3.11458 D13 -2.93044 0.00089 0.00000 0.03435 0.03429 -2.89615 D14 -0.29118 -0.00130 0.00000 -0.02278 -0.02266 -0.31384 D15 0.50500 0.00233 0.00000 0.07635 0.07625 0.58125 D16 -3.13893 0.00014 0.00000 0.01922 0.01931 -3.11962 Item Value Threshold Converged? Maximum Force 0.003712 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.068991 0.001800 NO RMS Displacement 0.021880 0.001200 NO Predicted change in Energy=-2.040886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265209 0.887782 -0.424568 2 1 0 0.266248 -0.160255 -0.665832 3 6 0 -0.952521 1.515693 -0.201223 4 1 0 -0.987062 2.587939 -0.194110 5 6 0 1.441373 1.462342 0.038317 6 1 0 1.518790 2.531846 0.060940 7 1 0 -1.857944 1.047114 -0.544227 8 1 0 2.375748 0.954881 -0.123882 9 6 0 0.023774 1.886778 2.254576 10 1 0 0.022355 2.934219 2.498332 11 6 0 1.241817 1.259375 2.030044 12 1 0 1.276555 0.187178 2.022217 13 6 0 -1.151647 1.312767 1.789694 14 1 0 -1.227474 0.243499 1.762354 15 1 0 2.147114 1.727617 2.373812 16 1 0 -2.086714 1.818793 1.952260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075449 0.000000 3 C 1.388173 2.123691 0.000000 4 H 2.124107 3.057103 1.072826 0.000000 5 C 1.388431 2.123573 2.406440 2.686687 0.000000 6 H 2.123707 3.056873 2.684898 2.519423 1.072542 7 H 2.132483 2.446369 1.075643 1.804205 3.375983 8 H 2.132906 2.446882 3.376073 3.739024 1.075584 9 C 2.869511 3.574622 2.668672 2.740344 2.664871 10 H 3.576343 4.432515 3.201593 2.896218 3.198705 11 C 2.667764 3.199193 3.139964 3.417579 2.011963 12 H 2.738689 2.892583 3.417224 3.974886 2.364120 13 C 2.662903 3.195283 2.011115 2.364028 3.132642 14 H 2.725038 2.879290 2.355783 3.062996 3.403031 15 H 3.475315 4.042419 4.035276 4.142153 2.454175 16 H 3.470970 4.038251 2.452703 2.531348 4.029594 6 7 8 9 10 6 H 0.000000 7 H 3.738046 0.000000 8 H 1.804260 4.255507 0.000000 9 C 2.731891 3.475514 3.472359 0.000000 10 H 2.888270 4.043990 4.041318 1.075431 0.000000 11 C 2.360777 4.034903 2.453144 1.388408 2.124025 12 H 3.066391 4.141401 2.530481 2.124168 3.057112 13 C 3.406755 2.452879 4.028942 1.388243 2.123571 14 H 3.958953 2.522619 4.128821 2.123268 3.056748 15 H 2.528033 5.001851 2.624475 2.132632 2.446629 16 H 4.133424 2.623028 4.997027 2.133114 2.447557 11 12 13 14 15 11 C 0.000000 12 H 1.072788 0.000000 13 C 2.406094 2.686481 0.000000 14 H 2.683479 2.518107 1.072302 0.000000 15 H 1.075634 1.804008 3.375665 3.736887 0.000000 16 H 3.376109 3.738801 1.075565 1.804414 4.255739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406089 0.057564 -0.276814 2 1 0 -1.811541 0.075294 -1.272749 3 6 0 -1.021785 -1.163068 0.261138 4 1 0 -0.841522 -1.228455 1.316687 5 6 0 -0.919506 1.241198 0.261691 6 1 0 -0.730253 1.288510 1.316343 7 1 0 -1.387423 -2.072704 -0.181443 8 1 0 -1.209444 2.179079 -0.177852 9 6 0 1.407235 -0.057879 0.276338 10 1 0 1.815067 -0.075828 1.271277 11 6 0 1.021825 1.162981 -0.260912 12 1 0 0.840855 1.228522 -1.316293 13 6 0 0.918731 -1.240904 -0.261281 14 1 0 0.724784 -1.286907 -1.314893 15 1 0 1.388169 2.072545 0.181210 16 1 0 1.208839 -2.179411 0.176762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6116125 4.0668675 2.4904406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3857838079 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) = -231.618889653 A.U. after 11 cycles Convg = 0.2986D-08 -V/T = 2.0015 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 0.000713901 0.001500394 -0.003216764 2 1 -0.000025513 -0.000100804 -0.000034421 3 6 0.000166597 0.000708260 0.000972131 4 1 -0.000481440 0.000761924 -0.002644273 5 6 -0.000221423 0.000345426 0.000982847 6 1 0.001161749 0.000934243 -0.002762807 7 1 -0.000063139 0.000067712 -0.000003015 8 1 0.000081840 0.000053014 -0.000014489 9 6 -0.000476930 -0.001433903 0.002985059 10 1 0.000029670 0.000099660 0.000030004 11 6 -0.000155249 -0.000483392 -0.001022831 12 1 0.000489924 -0.000782946 0.002597626 13 6 0.000079591 -0.000445631 -0.001027365 14 1 -0.001293350 -0.001102160 0.003110798 15 1 0.000074907 -0.000052226 0.000004886 16 1 -0.000081133 -0.000069573 0.000042613 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216764 RMS 0.001184664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001729142 RMS 0.000618462 Search for a saddle point. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.10039 0.01174 0.01609 0.01691 0.01724 Eigenvalues --- 0.02366 0.02426 0.02640 0.02861 0.03104 Eigenvalues --- 0.03180 0.04717 0.05189 0.05425 0.08477 Eigenvalues --- 0.08995 0.10567 0.12027 0.12290 0.12308 Eigenvalues --- 0.12337 0.12945 0.13501 0.13736 0.15527 Eigenvalues --- 0.17347 0.19854 0.22443 0.29346 0.37495 Eigenvalues --- 0.38110 0.39135 0.39166 0.39474 0.39755 Eigenvalues --- 0.40258 0.40329 0.40368 0.40407 0.48235 Eigenvalues --- 0.50670 0.555781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.54391 -0.53363 -0.17245 0.17075 -0.16604 R19 D13 D5 D11 D3 1 0.16365 -0.15910 -0.15205 -0.14927 -0.14898 RFO step: Lambda0=1.539830328D-07 Lambda=-8.37119209D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01835245 RMS(Int)= 0.00024266 Iteration 2 RMS(Cart)= 0.00027674 RMS(Int)= 0.00005572 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03230 0.00011 0.00000 0.00079 0.00079 2.03309 R2 2.62327 0.00022 0.00000 0.00340 0.00342 2.62669 R3 2.62375 0.00013 0.00000 0.00348 0.00350 2.62726 R4 5.17537 0.00084 0.00000 0.06341 0.06336 5.23873 R5 5.14957 0.00149 0.00000 0.08530 0.08525 5.23483 R6 2.02735 -0.00030 0.00000 0.00161 0.00161 2.02896 R7 2.03267 0.00002 0.00000 0.00104 0.00104 2.03371 R8 3.80046 -0.00117 0.00000 -0.00294 -0.00288 3.79757 R9 4.45178 0.00173 0.00000 0.05993 0.05993 4.51171 R10 5.17850 0.00073 0.00000 0.06119 0.06113 5.23963 R11 4.46737 0.00162 0.00000 0.04544 0.04547 4.51284 R12 2.02681 -0.00018 0.00000 0.00189 0.00190 2.02871 R13 2.03256 0.00005 0.00000 0.00106 0.00106 2.03362 R14 3.80206 -0.00113 0.00000 -0.00620 -0.00615 3.79591 R15 4.46754 0.00151 0.00000 0.04419 0.04422 4.51176 R16 5.16252 0.00133 0.00000 0.07490 0.07485 5.23737 R17 4.46122 0.00150 0.00000 0.05110 0.05111 4.51233 R18 2.03227 0.00010 0.00000 0.00081 0.00081 2.03308 R19 2.62371 0.00015 0.00000 0.00355 0.00357 2.62728 R20 2.62340 0.00030 0.00000 0.00328 0.00330 2.62670 R21 2.02728 -0.00024 0.00000 0.00175 0.00175 2.02902 R22 2.03265 0.00004 0.00000 0.00108 0.00108 2.03373 R23 2.02636 -0.00018 0.00000 0.00202 0.00203 2.02839 R24 2.03252 0.00004 0.00000 0.00107 0.00107 2.03360 A1 2.06888 -0.00031 0.00000 -0.00638 -0.00645 2.06242 A2 2.06831 -0.00029 0.00000 -0.00569 -0.00576 2.06255 A3 2.09704 0.00049 0.00000 0.00638 0.00637 2.10340 A4 2.07304 0.00018 0.00000 0.00412 0.00406 2.07710 A5 2.08294 -0.00009 0.00000 -0.00685 -0.00694 2.07600 A6 1.99369 -0.00030 0.00000 -0.00976 -0.00987 1.98382 A7 2.07239 0.00002 0.00000 0.00301 0.00292 2.07531 A8 2.08333 -0.00001 0.00000 -0.00687 -0.00698 2.07635 A9 1.99428 -0.00019 0.00000 -0.00984 -0.00997 1.98431 A10 2.06910 -0.00034 0.00000 -0.00671 -0.00678 2.06232 A11 2.06861 -0.00031 0.00000 -0.00568 -0.00574 2.06286 A12 2.09648 0.00054 0.00000 0.00674 0.00672 2.10319 A13 2.07285 0.00015 0.00000 0.00420 0.00414 2.07699 A14 2.08285 -0.00007 0.00000 -0.00706 -0.00715 2.07570 A15 1.99342 -0.00027 0.00000 -0.00959 -0.00969 1.98373 A16 2.07227 0.00002 0.00000 0.00298 0.00288 2.07515 A17 2.08398 -0.00003 0.00000 -0.00713 -0.00725 2.07673 A18 1.99492 -0.00020 0.00000 -0.01015 -0.01029 1.98462 D1 -2.88872 0.00031 0.00000 0.01918 0.01917 -2.86954 D2 -0.30966 -0.00018 0.00000 -0.00789 -0.00787 -0.31753 D3 0.58870 0.00075 0.00000 0.03920 0.03920 0.62791 D4 -3.11543 0.00026 0.00000 0.01212 0.01216 -3.10327 D5 2.89357 -0.00019 0.00000 -0.02414 -0.02414 2.86944 D6 0.31370 0.00022 0.00000 0.00531 0.00529 0.31899 D7 -0.58374 -0.00063 0.00000 -0.04428 -0.04430 -0.62804 D8 3.11957 -0.00022 0.00000 -0.01483 -0.01487 3.10470 D9 2.88680 -0.00028 0.00000 -0.01813 -0.01812 2.86868 D10 0.30889 0.00017 0.00000 0.00873 0.00872 0.31761 D11 -0.59070 -0.00070 0.00000 -0.03800 -0.03800 -0.62870 D12 3.11458 -0.00025 0.00000 -0.01114 -0.01117 3.10341 D13 -2.89615 0.00023 0.00000 0.02601 0.02600 -2.87015 D14 -0.31384 -0.00024 0.00000 -0.00483 -0.00481 -0.31864 D15 0.58125 0.00065 0.00000 0.04607 0.04609 0.62734 D16 -3.11962 0.00019 0.00000 0.01524 0.01528 -3.10434 Item Value Threshold Converged? Maximum Force 0.001729 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.050461 0.001800 NO RMS Displacement 0.018473 0.001200 NO Predicted change in Energy=-4.359258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267232 0.902252 -0.428035 2 1 0 0.267366 -0.147704 -0.662721 3 6 0 -0.955047 1.523261 -0.199038 4 1 0 -1.005277 2.595647 -0.214847 5 6 0 1.446467 1.470310 0.040589 6 1 0 1.543968 2.539418 0.038834 7 1 0 -1.855334 1.043551 -0.541895 8 1 0 2.375165 0.951128 -0.120849 9 6 0 0.021965 1.872449 2.256909 10 1 0 0.021984 2.922261 2.492215 11 6 0 1.244464 1.251474 2.027098 12 1 0 1.294775 0.179060 2.043067 13 6 0 -1.157009 1.304497 1.788372 14 1 0 -1.253847 0.235499 1.789057 15 1 0 2.144679 1.731213 2.370138 16 1 0 -2.085929 1.823252 1.949812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.389984 2.121655 0.000000 4 H 2.128923 3.057153 1.073679 0.000000 5 C 1.390286 2.122002 2.414020 2.709738 0.000000 6 H 2.127988 3.056553 2.708179 2.562454 1.073546 7 H 2.130309 2.437118 1.076192 1.799600 3.379838 8 H 2.130759 2.438005 3.379905 3.760408 1.076147 9 C 2.865373 3.558859 2.666114 2.772692 2.665144 10 H 3.559275 4.408913 3.186634 2.913782 3.185558 11 C 2.665449 3.185521 3.141242 3.448834 2.008709 12 H 2.772219 2.912667 3.449001 4.028438 2.387520 13 C 2.665093 3.185214 2.009588 2.388090 3.140116 14 H 2.770151 2.910695 2.387495 3.106077 3.445808 15 H 3.470123 4.031484 4.031403 4.165527 2.445888 16 H 3.469836 4.030880 2.446722 2.539715 4.030822 6 7 8 9 10 6 H 0.000000 7 H 3.759005 0.000000 8 H 1.799737 4.252404 0.000000 9 C 2.771497 3.470537 3.469887 0.000000 10 H 2.912401 4.032332 4.031244 1.075860 0.000000 11 C 2.387822 4.031341 2.445888 1.390297 2.121867 12 H 3.106498 4.165640 2.538870 2.129164 3.057267 13 C 3.446910 2.446609 4.030663 1.389991 2.121928 14 H 4.024809 2.539305 4.162883 2.127484 3.056283 15 H 2.539493 4.995290 2.620434 2.130418 2.437074 16 H 4.164239 2.621013 4.994957 2.130716 2.438303 11 12 13 14 15 11 C 0.000000 12 H 1.073712 0.000000 13 C 2.413892 2.709746 0.000000 14 H 2.707476 2.561871 1.073376 0.000000 15 H 1.076203 1.799581 3.379598 3.758297 0.000000 16 H 3.380003 3.760483 1.076133 1.799768 4.252434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405162 0.010561 -0.278647 2 1 0 -1.792812 0.013565 -1.282242 3 6 0 -0.980779 -1.199730 0.257217 4 1 0 -0.832168 -1.276017 1.317821 5 6 0 -0.961439 1.214213 0.257289 6 1 0 -0.812318 1.286360 1.317977 7 1 0 -1.311707 -2.116230 -0.199626 8 1 0 -1.278576 2.136046 -0.198496 9 6 0 1.405428 -0.010729 0.278574 10 1 0 1.793655 -0.013520 1.281941 11 6 0 0.980229 1.199706 -0.257130 12 1 0 0.831764 1.276088 -1.317781 13 6 0 0.961784 -1.214116 -0.257260 14 1 0 0.811568 -1.285703 -1.317659 15 1 0 1.311348 2.116149 0.199712 16 1 0 1.278878 -2.136160 0.198094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5834565 4.0709044 2.4844589 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0774806443 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) = -231.619273385 A.U. after 12 cycles Convg = 0.3979D-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 0.000184553 0.000567572 -0.001565688 2 1 0.000004440 0.000055754 -0.000033557 3 6 0.000378952 -0.001359033 -0.000700230 4 1 0.000304237 0.000475748 0.000116134 5 6 -0.000421571 -0.001344402 -0.000604113 6 1 -0.000141740 0.000599629 0.000083664 7 1 0.000138709 -0.000082565 -0.000127898 8 1 -0.000102308 -0.000083645 -0.000185757 9 6 -0.000205691 -0.000551132 0.001501280 10 1 -0.000014421 -0.000054488 0.000024965 11 6 -0.000294314 0.001398148 0.000450256 12 1 -0.000312238 -0.000459204 -0.000080687 13 6 0.000429717 0.001393510 0.000878342 14 1 0.000087030 -0.000708580 -0.000080682 15 1 -0.000138824 0.000063026 0.000160612 16 1 0.000103469 0.000089663 0.000163359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565688 RMS 0.000597349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002595999 RMS 0.000729445 Search for a saddle point. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.10024 0.00859 0.01175 0.01609 0.01722 Eigenvalues --- 0.02423 0.02441 0.02687 0.02860 0.03093 Eigenvalues --- 0.03176 0.04803 0.05171 0.05407 0.08464 Eigenvalues --- 0.09029 0.10443 0.12183 0.12279 0.12296 Eigenvalues --- 0.12331 0.12973 0.13498 0.13961 0.15472 Eigenvalues --- 0.17182 0.19806 0.22535 0.29308 0.37272 Eigenvalues --- 0.37838 0.39135 0.39165 0.39444 0.39701 Eigenvalues --- 0.40257 0.40328 0.40368 0.40406 0.48219 Eigenvalues --- 0.50654 0.555131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.54152 -0.52991 -0.17341 0.17177 -0.16708 R19 D13 D5 D11 D3 1 0.16479 -0.15975 -0.15408 -0.15195 -0.14871 RFO step: Lambda0=2.298806502D-07 Lambda=-3.76096329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02487905 RMS(Int)= 0.00010912 Iteration 2 RMS(Cart)= 0.00014949 RMS(Int)= 0.00001732 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00005 0.00000 0.00006 0.00006 2.03315 R2 2.62669 -0.00081 0.00000 -0.00099 -0.00097 2.62571 R3 2.62726 -0.00072 0.00000 -0.00221 -0.00219 2.62507 R4 5.23873 0.00034 0.00000 0.05235 0.05231 5.29104 R5 5.23483 0.00044 0.00000 0.06259 0.06256 5.29739 R6 2.02896 0.00088 0.00000 0.00552 0.00552 2.03448 R7 2.03371 -0.00004 0.00000 -0.00029 -0.00029 2.03341 R8 3.79757 0.00260 0.00000 0.05644 0.05647 3.85404 R9 4.51171 -0.00098 0.00000 0.02333 0.02334 4.53505 R10 5.23963 0.00033 0.00000 0.05090 0.05087 5.29050 R11 4.51284 -0.00094 0.00000 0.01963 0.01965 4.53249 R12 2.02871 0.00103 0.00000 0.00642 0.00643 2.03514 R13 2.03362 -0.00002 0.00000 0.00005 0.00005 2.03367 R14 3.79591 0.00246 0.00000 0.05955 0.05959 3.85550 R15 4.51176 -0.00095 0.00000 0.01814 0.01816 4.52991 R16 5.23737 0.00039 0.00000 0.05753 0.05750 5.29487 R17 4.51233 -0.00101 0.00000 0.01879 0.01879 4.53112 R18 2.03308 -0.00005 0.00000 0.00010 0.00010 2.03318 R19 2.62728 -0.00075 0.00000 -0.00205 -0.00204 2.62525 R20 2.62670 -0.00073 0.00000 -0.00128 -0.00127 2.62543 R21 2.02902 0.00087 0.00000 0.00570 0.00570 2.03472 R22 2.03373 -0.00004 0.00000 -0.00031 -0.00031 2.03342 R23 2.02839 0.00111 0.00000 0.00689 0.00689 2.03528 R24 2.03360 -0.00002 0.00000 0.00008 0.00008 2.03368 A1 2.06242 0.00052 0.00000 -0.00073 -0.00076 2.06167 A2 2.06255 0.00052 0.00000 -0.00144 -0.00146 2.06109 A3 2.10340 -0.00114 0.00000 -0.00108 -0.00108 2.10232 A4 2.07710 -0.00081 0.00000 -0.00761 -0.00761 2.06949 A5 2.07600 0.00001 0.00000 -0.00001 -0.00003 2.07596 A6 1.98382 0.00045 0.00000 0.00317 0.00314 1.98697 A7 2.07531 -0.00064 0.00000 -0.00158 -0.00158 2.07373 A8 2.07635 -0.00009 0.00000 -0.00188 -0.00189 2.07446 A9 1.98431 0.00037 0.00000 0.00095 0.00094 1.98525 A10 2.06232 0.00052 0.00000 -0.00057 -0.00060 2.06172 A11 2.06286 0.00049 0.00000 -0.00220 -0.00222 2.06064 A12 2.10319 -0.00110 0.00000 -0.00043 -0.00043 2.10276 A13 2.07699 -0.00086 0.00000 -0.00822 -0.00822 2.06877 A14 2.07570 0.00001 0.00000 0.00034 0.00032 2.07603 A15 1.98373 0.00045 0.00000 0.00360 0.00357 1.98730 A16 2.07515 -0.00057 0.00000 -0.00028 -0.00028 2.07487 A17 2.07673 -0.00009 0.00000 -0.00264 -0.00265 2.07407 A18 1.98462 0.00035 0.00000 -0.00018 -0.00019 1.98443 D1 -2.86954 0.00023 0.00000 0.00541 0.00540 -2.86414 D2 -0.31753 -0.00027 0.00000 -0.00167 -0.00167 -0.31921 D3 0.62791 0.00042 0.00000 0.01584 0.01585 0.64375 D4 -3.10327 -0.00008 0.00000 0.00876 0.00877 -3.09450 D5 2.86944 -0.00024 0.00000 -0.00689 -0.00691 2.86252 D6 0.31899 0.00028 0.00000 -0.00265 -0.00265 0.31634 D7 -0.62804 -0.00043 0.00000 -0.01718 -0.01721 -0.64525 D8 3.10470 0.00009 0.00000 -0.01294 -0.01295 3.09175 D9 2.86868 -0.00027 0.00000 -0.00316 -0.00316 2.86552 D10 0.31761 0.00031 0.00000 0.00344 0.00345 0.32106 D11 -0.62870 -0.00046 0.00000 -0.01362 -0.01364 -0.64235 D12 3.10341 0.00012 0.00000 -0.00702 -0.00704 3.09638 D13 -2.87015 0.00020 0.00000 0.00946 0.00947 -2.86068 D14 -0.31864 -0.00025 0.00000 0.00376 0.00376 -0.31488 D15 0.62734 0.00038 0.00000 0.01960 0.01962 0.64696 D16 -3.10434 -0.00007 0.00000 0.01391 0.01392 -3.09042 Item Value Threshold Converged? Maximum Force 0.002596 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.084636 0.001800 NO RMS Displacement 0.024943 0.001200 NO Predicted change in Energy=-1.921407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269855 0.898580 -0.458335 2 1 0 0.272038 -0.148062 -0.707508 3 6 0 -0.953156 1.511260 -0.214431 4 1 0 -1.000823 2.586778 -0.221749 5 6 0 1.446405 1.458901 0.022751 6 1 0 1.545636 2.531246 0.029975 7 1 0 -1.853102 1.033584 -0.560519 8 1 0 2.374271 0.938921 -0.141066 9 6 0 0.019456 1.875962 2.286556 10 1 0 0.015576 2.922713 2.535324 11 6 0 1.243259 1.265059 2.043581 12 1 0 1.291456 0.189432 2.050227 13 6 0 -1.156514 1.314115 1.805277 14 1 0 -1.256348 0.241744 1.799434 15 1 0 2.142244 1.743262 2.391440 16 1 0 -2.084633 1.834072 1.967747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 C 1.389468 2.120749 0.000000 4 H 2.126172 3.055403 1.076598 0.000000 5 C 1.389127 2.120082 2.411823 2.705700 0.000000 6 H 2.128770 3.056898 2.709993 2.559473 1.076950 7 H 2.129698 2.436004 1.076036 1.803762 3.377550 8 H 2.128580 2.433470 3.377088 3.756754 1.076174 9 C 2.924449 3.622830 2.708121 2.799611 2.708309 10 H 3.622674 4.473410 3.239104 2.957595 3.240839 11 C 2.709502 3.241708 3.159663 3.451748 2.040244 12 H 2.799900 2.959429 3.451694 4.020409 2.397128 13 C 2.707607 3.239261 2.039471 2.398488 3.158093 14 H 2.803257 2.961870 2.399844 3.106390 3.455857 15 H 3.512911 4.083902 4.052887 4.173625 2.485104 16 H 3.507796 4.079184 2.479183 2.556385 4.048703 6 7 8 9 10 6 H 0.000000 7 H 3.760730 0.000000 8 H 1.803161 4.249186 0.000000 9 C 2.801924 3.510258 3.509494 0.000000 10 H 2.961605 4.079830 4.081903 1.075913 0.000000 11 C 2.397764 4.052452 2.481579 1.389220 2.120574 12 H 3.103243 4.173348 2.556558 2.125610 3.055162 13 C 3.454666 2.482121 4.049131 1.389319 2.119988 14 H 4.027892 2.559786 4.175283 2.129703 3.057273 15 H 2.559957 5.018017 2.667281 2.129516 2.436088 16 H 4.173711 2.662051 5.013004 2.128518 2.432727 11 12 13 14 15 11 C 0.000000 12 H 1.076727 0.000000 13 C 2.412074 2.705082 0.000000 14 H 2.711976 2.560652 1.077024 0.000000 15 H 1.076039 1.804066 3.377804 3.762373 0.000000 16 H 3.377039 3.756277 1.076177 1.802746 4.249030 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437367 0.005806 0.269161 2 1 0 1.844925 0.007315 1.264875 3 6 0 0.992731 -1.201853 -0.254748 4 1 0 0.828962 -1.273421 -1.316408 5 6 0 0.982763 1.209949 -0.253380 6 1 0 0.818357 1.286029 -1.314984 7 1 0 1.326525 -2.119773 0.196760 8 1 0 1.307761 2.129369 0.201805 9 6 0 -1.437098 -0.006176 -0.269086 10 1 0 -1.844427 -0.009416 -1.264907 11 6 0 -0.993581 1.202319 0.253181 12 1 0 -0.829087 1.274354 1.314828 13 6 0 -0.982016 -1.209727 0.254912 14 1 0 -0.819019 -1.286277 1.316775 15 1 0 -1.329284 2.119438 -0.198542 16 1 0 -1.305708 -2.129526 -0.200446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6030316 3.9420509 2.4340143 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 230.8176488701 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) = -231.618866700 A.U. after 13 cycles Convg = 0.4557D-08 -V/T = 2.0019 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 -0.000727538 -0.001206970 0.006706131 2 1 -0.000022134 -0.000117462 0.000013306 3 6 -0.000238145 0.004313230 -0.000029161 4 1 -0.000297939 -0.001707201 0.000206050 5 6 0.001246411 0.004468505 -0.000068911 6 1 -0.000238814 -0.001976764 0.000084276 7 1 -0.000184750 0.000049175 0.000728782 8 1 0.000017335 0.000094119 0.000726755 9 6 0.000830372 0.001231190 -0.006619923 10 1 0.000026538 0.000113463 -0.000009619 11 6 0.000002251 -0.004796473 0.000356846 12 1 0.000366352 0.001796559 -0.000105435 13 6 -0.001378681 -0.004165745 -0.000269903 14 1 0.000402245 0.002015461 -0.000208727 15 1 0.000219820 -0.000020876 -0.000926741 16 1 -0.000023323 -0.000090213 -0.000583727 ------------------------------------------------------------------- Cartesian Forces: Max 0.006706131 RMS 0.002003554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006850361 RMS 0.002099241 Search for a saddle point. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.10020 -0.02190 0.01175 0.01611 0.01722 Eigenvalues --- 0.02422 0.02446 0.02713 0.02859 0.03090 Eigenvalues --- 0.03173 0.04843 0.05167 0.05408 0.08436 Eigenvalues --- 0.09115 0.10377 0.12274 0.12291 0.12312 Eigenvalues --- 0.12439 0.13116 0.13503 0.15448 0.16990 Eigenvalues --- 0.18227 0.19851 0.24649 0.29310 0.37546 Eigenvalues --- 0.38054 0.39164 0.39189 0.39527 0.40256 Eigenvalues --- 0.40327 0.40368 0.40397 0.41020 0.48220 Eigenvalues --- 0.50655 0.554771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.54345 -0.53079 -0.17296 0.17102 -0.16675 R19 D13 D5 D11 D3 1 0.16419 -0.15897 -0.15334 -0.15091 -0.14746 RFO step: Lambda0=6.768967782D-09 Lambda=-2.20586290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04121706 RMS(Int)= 0.00081465 Iteration 2 RMS(Cart)= 0.00124148 RMS(Int)= 0.00005219 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00005219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 0.00011 0.00000 0.00139 0.00139 2.03454 R2 2.62571 0.00098 0.00000 0.00557 0.00563 2.63135 R3 2.62507 0.00110 0.00000 0.00541 0.00545 2.63052 R4 5.29104 -0.00197 0.00000 0.08484 0.08476 5.37580 R5 5.29739 -0.00152 0.00000 0.11516 0.11505 5.41243 R6 2.03448 -0.00289 0.00000 -0.00520 -0.00520 2.02928 R7 2.03341 -0.00010 0.00000 0.00108 0.00108 2.03450 R8 3.85404 -0.00673 0.00000 0.01105 0.01120 3.86524 R9 4.53505 0.00313 0.00000 0.10865 0.10864 4.64369 R10 5.29050 -0.00181 0.00000 0.08632 0.08619 5.37669 R11 4.53249 0.00317 0.00000 0.08969 0.08975 4.62224 R12 2.03514 -0.00331 0.00000 -0.00661 -0.00660 2.02854 R13 2.03367 -0.00014 0.00000 0.00089 0.00089 2.03457 R14 3.85550 -0.00685 0.00000 0.01349 0.01357 3.86907 R15 4.52991 0.00342 0.00000 0.09423 0.09429 4.62421 R16 5.29487 -0.00163 0.00000 0.09760 0.09751 5.39238 R17 4.53112 0.00334 0.00000 0.10352 0.10354 4.63466 R18 2.03318 0.00011 0.00000 0.00137 0.00137 2.03455 R19 2.62525 0.00100 0.00000 0.00498 0.00502 2.63026 R20 2.62543 0.00104 0.00000 0.00593 0.00600 2.63143 R21 2.03472 -0.00305 0.00000 -0.00600 -0.00600 2.02871 R22 2.03342 -0.00013 0.00000 0.00110 0.00110 2.03452 R23 2.03528 -0.00329 0.00000 -0.00619 -0.00615 2.02913 R24 2.03368 -0.00011 0.00000 0.00096 0.00096 2.03464 A1 2.06167 -0.00142 0.00000 -0.01372 -0.01374 2.04793 A2 2.06109 -0.00145 0.00000 -0.01255 -0.01258 2.04851 A3 2.10232 0.00319 0.00000 0.02489 0.02496 2.12729 A4 2.06949 0.00225 0.00000 0.02434 0.02440 2.09389 A5 2.07596 0.00000 0.00000 -0.00865 -0.00867 2.06729 A6 1.98697 -0.00100 0.00000 -0.01402 -0.01405 1.97292 A7 2.07373 0.00168 0.00000 0.02129 0.02131 2.09504 A8 2.07446 0.00027 0.00000 -0.00550 -0.00552 2.06894 A9 1.98525 -0.00071 0.00000 -0.01185 -0.01188 1.97336 A10 2.06172 -0.00134 0.00000 -0.01306 -0.01309 2.04864 A11 2.06064 -0.00144 0.00000 -0.01314 -0.01316 2.04748 A12 2.10276 0.00309 0.00000 0.02472 0.02478 2.12754 A13 2.06877 0.00243 0.00000 0.02697 0.02700 2.09578 A14 2.07603 0.00005 0.00000 -0.00765 -0.00768 2.06835 A15 1.98730 -0.00112 0.00000 -0.01449 -0.01452 1.97278 A16 2.07487 0.00146 0.00000 0.01938 0.01939 2.09426 A17 2.07407 0.00025 0.00000 -0.00714 -0.00715 2.06692 A18 1.98443 -0.00056 0.00000 -0.01199 -0.01201 1.97243 D1 -2.86414 -0.00077 0.00000 0.01565 0.01567 -2.84846 D2 -0.31921 0.00111 0.00000 0.01398 0.01395 -0.30525 D3 0.64375 -0.00141 0.00000 0.02264 0.02272 0.66647 D4 -3.09450 0.00047 0.00000 0.02097 0.02100 -3.07350 D5 2.86252 0.00097 0.00000 -0.01851 -0.01853 2.84399 D6 0.31634 -0.00101 0.00000 -0.02165 -0.02163 0.29471 D7 -0.64525 0.00162 0.00000 -0.02575 -0.02582 -0.67107 D8 3.09175 -0.00036 0.00000 -0.02888 -0.02891 3.06284 D9 2.86552 0.00075 0.00000 -0.01101 -0.01099 2.85453 D10 0.32106 -0.00130 0.00000 -0.01483 -0.01480 0.30625 D11 -0.64235 0.00137 0.00000 -0.01843 -0.01847 -0.66081 D12 3.09638 -0.00067 0.00000 -0.02224 -0.02228 3.07410 D13 -2.86068 -0.00103 0.00000 0.02370 0.02377 -2.83691 D14 -0.31488 0.00086 0.00000 0.02015 0.02013 -0.29475 D15 0.64696 -0.00167 0.00000 0.03111 0.03123 0.67820 D16 -3.09042 0.00022 0.00000 0.02756 0.02759 -3.06283 Item Value Threshold Converged? Maximum Force 0.006850 0.000450 NO RMS Force 0.002099 0.000300 NO Maximum Displacement 0.110534 0.001800 NO RMS Displacement 0.041867 0.001200 NO Predicted change in Energy=-1.836464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271051 0.930437 -0.443164 2 1 0 0.271431 -0.122302 -0.668715 3 6 0 -0.962296 1.534942 -0.214378 4 1 0 -1.051109 2.604381 -0.253874 5 6 0 1.459649 1.485636 0.022337 6 1 0 1.600059 2.549669 0.001566 7 1 0 -1.851922 1.025806 -0.543674 8 1 0 2.374631 0.936554 -0.120786 9 6 0 0.019535 1.844462 2.270316 10 1 0 0.020127 2.897881 2.492693 11 6 0 1.251412 1.237375 2.043958 12 1 0 1.339153 0.168053 2.080829 13 6 0 -1.170391 1.290216 1.805635 14 1 0 -1.314840 0.226629 1.835625 15 1 0 2.142378 1.744695 2.372477 16 1 0 -2.083248 1.843132 1.947862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.392449 2.115411 0.000000 4 H 2.141501 3.058759 1.073847 0.000000 5 C 1.392013 2.115391 2.433984 2.762569 0.000000 6 H 2.141485 3.058424 2.764411 2.664008 1.073458 7 H 2.127490 2.417110 1.076610 1.793651 3.390916 8 H 2.128148 2.417613 3.391446 3.812486 1.076647 9 C 2.874313 3.545351 2.689517 2.845222 2.693713 10 H 3.543029 4.379402 3.186062 2.962654 3.188936 11 C 2.690928 3.188680 3.176339 3.528504 2.047424 12 H 2.844752 2.963837 3.526050 4.135201 2.447025 13 C 2.695236 3.193191 2.045397 2.445984 3.183622 14 H 2.864136 2.984917 2.457333 3.176361 3.545546 15 H 3.477458 4.029264 4.046581 4.223167 2.460972 16 H 3.477462 4.031615 2.454954 2.548029 4.048156 6 7 8 9 10 6 H 0.000000 7 H 3.812561 0.000000 8 H 1.793620 4.248594 0.000000 9 C 2.853524 3.477224 3.476801 0.000000 10 H 2.970379 4.028492 4.027501 1.076635 0.000000 11 C 2.452557 4.046144 2.457281 1.391874 2.115350 12 H 3.172302 4.219800 2.551454 2.141878 3.059644 13 C 3.537836 2.460416 4.050106 1.392494 2.115175 14 H 4.154146 2.566750 4.236005 2.141704 3.057689 15 H 2.561896 4.997516 2.631234 2.127640 2.418313 16 H 4.225401 2.632353 4.997387 2.127363 2.415269 11 12 13 14 15 11 C 0.000000 12 H 1.073549 0.000000 13 C 2.434075 2.762751 0.000000 14 H 2.765983 2.665940 1.073771 0.000000 15 H 1.076623 1.793329 3.391503 3.813803 0.000000 16 H 3.390595 3.812663 1.076686 1.793358 4.248047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408588 0.056381 -0.282293 2 1 0 1.763079 0.070699 -1.298789 3 6 0 0.939905 1.255373 0.248432 4 1 0 0.831740 1.365716 1.311105 5 6 0 1.042648 -1.176441 0.250565 6 1 0 0.947916 -1.295757 1.313158 7 1 0 1.206818 2.173963 -0.245570 8 1 0 1.376898 -2.071225 -0.246231 9 6 0 -1.407320 -0.057200 0.282896 10 1 0 -1.758646 -0.072028 1.300488 11 6 0 -0.940897 -1.255114 -0.250737 12 1 0 -0.830313 -1.364028 -1.313007 13 6 0 -1.042488 1.176839 -0.249162 14 1 0 -0.957419 1.298879 -1.312578 15 1 0 -1.206637 -2.174952 0.241603 16 1 0 -1.376051 2.069704 0.251618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152402 3.9910866 2.4346715 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 230.4832501015 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) = -231.617814578 A.U. after 13 cycles Convg = 0.7614D-08 -V/T = 2.0020 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 0.000143887 0.000001026 0.001905995 2 1 0.000009710 0.000229185 0.000083197 3 6 0.001555616 -0.005431869 0.000297675 4 1 0.002022336 0.000822789 0.003830860 5 6 -0.002238397 -0.005725074 -0.000424645 6 1 -0.002766928 0.001199483 0.003754870 7 1 0.000537794 -0.000171334 -0.000824512 8 1 -0.000460971 -0.000108573 -0.001296034 9 6 0.000465980 -0.000189155 -0.001674502 10 1 0.000139322 -0.000232383 -0.000055795 11 6 -0.001854945 0.005685184 0.000386193 12 1 -0.002153817 -0.001000732 -0.003760343 13 6 0.001918719 0.005719276 -0.000164115 14 1 0.002868554 -0.001095878 -0.004155732 15 1 -0.000588287 0.000244530 0.000775015 16 1 0.000401428 0.000053525 0.001321875 ------------------------------------------------------------------- Cartesian Forces: Max 0.005725074 RMS 0.002255058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006551769 RMS 0.002520198 Search for a saddle point. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.10015 0.00160 0.01175 0.01607 0.01720 Eigenvalues --- 0.02423 0.02460 0.02778 0.02859 0.03095 Eigenvalues --- 0.03174 0.04857 0.05171 0.05417 0.08499 Eigenvalues --- 0.09138 0.10348 0.12281 0.12290 0.12322 Eigenvalues --- 0.12471 0.12992 0.13494 0.15427 0.16785 Eigenvalues --- 0.19068 0.19714 0.26210 0.29280 0.37166 Eigenvalues --- 0.37512 0.39163 0.39198 0.39491 0.40256 Eigenvalues --- 0.40327 0.40368 0.40399 0.42201 0.48187 Eigenvalues --- 0.50922 0.553901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.53419 -0.52417 -0.17554 0.17410 -0.16939 R19 D13 D5 D11 D3 1 0.16734 -0.16424 -0.15698 -0.15531 -0.15215 RFO step: Lambda0=5.498999105D-07 Lambda=-3.51980356D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.02555129 RMS(Int)= 0.00020489 Iteration 2 RMS(Cart)= 0.00019855 RMS(Int)= 0.00004351 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03454 -0.00024 0.00000 -0.00081 -0.00081 2.03373 R2 2.63135 -0.00339 0.00000 -0.00077 -0.00072 2.63063 R3 2.63052 -0.00387 0.00000 0.00026 0.00030 2.63082 R4 5.37580 -0.00170 0.00000 -0.09415 -0.09423 5.28157 R5 5.41243 -0.00202 0.00000 -0.12518 -0.12528 5.28716 R6 2.02928 0.00333 0.00000 -0.00328 -0.00328 2.02600 R7 2.03450 -0.00011 0.00000 -0.00028 -0.00028 2.03422 R8 3.86524 0.00616 0.00000 -0.06308 -0.06297 3.80227 R9 4.64369 -0.00436 0.00000 -0.09153 -0.09152 4.55216 R10 5.37669 -0.00161 0.00000 -0.09753 -0.09762 5.27907 R11 4.62224 -0.00407 0.00000 -0.07403 -0.07399 4.54825 R12 2.02854 0.00370 0.00000 -0.00303 -0.00301 2.02553 R13 2.03457 -0.00016 0.00000 -0.00031 -0.00031 2.03426 R14 3.86907 0.00655 0.00000 -0.06553 -0.06544 3.80363 R15 4.62421 -0.00400 0.00000 -0.08049 -0.08043 4.54377 R16 5.39238 -0.00182 0.00000 -0.10641 -0.10648 5.28589 R17 4.63466 -0.00415 0.00000 -0.08881 -0.08879 4.54587 R18 2.03455 -0.00024 0.00000 -0.00084 -0.00084 2.03370 R19 2.63026 -0.00388 0.00000 0.00017 0.00021 2.63047 R20 2.63143 -0.00334 0.00000 -0.00050 -0.00045 2.63098 R21 2.02871 0.00349 0.00000 -0.00296 -0.00297 2.02575 R22 2.03452 -0.00014 0.00000 -0.00020 -0.00020 2.03432 R23 2.02913 0.00376 0.00000 -0.00376 -0.00373 2.02540 R24 2.03464 -0.00014 0.00000 -0.00043 -0.00043 2.03421 A1 2.04793 0.00200 0.00000 0.00734 0.00731 2.05523 A2 2.04851 0.00189 0.00000 0.00733 0.00730 2.05581 A3 2.12729 -0.00402 0.00000 -0.01291 -0.01286 2.11442 A4 2.09389 -0.00279 0.00000 -0.00559 -0.00556 2.08833 A5 2.06729 -0.00010 0.00000 0.00454 0.00452 2.07181 A6 1.97292 0.00161 0.00000 0.00365 0.00362 1.97654 A7 2.09504 -0.00258 0.00000 -0.00752 -0.00750 2.08754 A8 2.06894 -0.00043 0.00000 0.00535 0.00533 2.07427 A9 1.97336 0.00164 0.00000 0.00430 0.00429 1.97765 A10 2.04864 0.00182 0.00000 0.00726 0.00722 2.05586 A11 2.04748 0.00196 0.00000 0.00789 0.00786 2.05534 A12 2.12754 -0.00391 0.00000 -0.01334 -0.01328 2.11426 A13 2.09578 -0.00293 0.00000 -0.00634 -0.00630 2.08948 A14 2.06835 -0.00012 0.00000 0.00381 0.00379 2.07214 A15 1.97278 0.00173 0.00000 0.00347 0.00344 1.97622 A16 2.09426 -0.00253 0.00000 -0.00734 -0.00733 2.08693 A17 2.06692 -0.00038 0.00000 0.00683 0.00681 2.07373 A18 1.97243 0.00157 0.00000 0.00526 0.00523 1.97765 D1 -2.84846 0.00083 0.00000 -0.01703 -0.01701 -2.86548 D2 -0.30525 -0.00096 0.00000 -0.01107 -0.01109 -0.31634 D3 0.66647 0.00078 0.00000 -0.02408 -0.02401 0.64246 D4 -3.07350 -0.00101 0.00000 -0.01811 -0.01808 -3.09158 D5 2.84399 -0.00070 0.00000 0.02170 0.02168 2.86567 D6 0.29471 0.00126 0.00000 0.01630 0.01632 0.31103 D7 -0.67107 -0.00062 0.00000 0.02875 0.02868 -0.64239 D8 3.06284 0.00134 0.00000 0.02335 0.02332 3.08616 D9 2.85453 -0.00093 0.00000 0.01262 0.01262 2.86714 D10 0.30625 0.00090 0.00000 0.00970 0.00972 0.31597 D11 -0.66081 -0.00083 0.00000 0.01994 0.01990 -0.64092 D12 3.07410 0.00100 0.00000 0.01703 0.01700 3.09110 D13 -2.83691 0.00062 0.00000 -0.02725 -0.02721 -2.86412 D14 -0.29475 -0.00130 0.00000 -0.01682 -0.01684 -0.31159 D15 0.67820 0.00054 0.00000 -0.03444 -0.03436 0.64384 D16 -3.06283 -0.00138 0.00000 -0.02402 -0.02399 -3.08682 Item Value Threshold Converged? Maximum Force 0.006552 0.000450 NO RMS Force 0.002520 0.000300 NO Maximum Displacement 0.065477 0.001800 NO RMS Displacement 0.025529 0.001200 NO Predicted change in Energy=-1.384056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267186 0.916072 -0.425356 2 1 0 0.264815 -0.136664 -0.648853 3 6 0 -0.959685 1.533361 -0.198200 4 1 0 -1.028536 2.602900 -0.225992 5 6 0 1.453112 1.478358 0.038923 6 1 0 1.573467 2.543402 0.029543 7 1 0 -1.856200 1.041023 -0.533815 8 1 0 2.375336 0.944097 -0.112342 9 6 0 0.021287 1.858809 2.253562 10 1 0 0.020993 2.911756 2.476015 11 6 0 1.249291 1.243543 2.027554 12 1 0 1.320952 0.174306 2.054716 13 6 0 -1.163373 1.293759 1.789149 14 1 0 -1.281590 0.228570 1.800976 15 1 0 2.145043 1.737766 2.362605 16 1 0 -2.086475 1.826509 1.940220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076201 0.000000 3 C 1.392070 2.119310 0.000000 4 H 2.136359 3.058885 1.072113 0.000000 5 C 1.392172 2.119761 2.425045 2.737398 0.000000 6 H 2.135768 3.058683 2.736587 2.615197 1.071863 7 H 2.129823 2.428763 1.076464 1.794225 3.386863 8 H 2.131446 2.431088 3.387768 3.788257 1.076482 9 C 2.850583 3.530614 2.660707 2.793562 2.664487 10 H 3.530060 4.372312 3.164352 2.915089 3.169386 11 C 2.662431 3.168173 3.149214 3.480634 2.012793 12 H 2.794888 2.919146 3.481948 4.076737 2.404462 13 C 2.663303 3.166968 2.012077 2.406829 3.153310 14 H 2.797842 2.920005 2.408902 3.132105 3.485025 15 H 3.460384 4.014676 4.029744 4.185796 2.438351 16 H 3.458984 4.010725 2.434837 2.532686 4.032967 6 7 8 9 10 6 H 0.000000 7 H 3.786440 0.000000 8 H 1.794687 4.253579 0.000000 9 C 2.797175 3.458787 3.460599 0.000000 10 H 2.920802 4.010309 4.014250 1.076189 0.000000 11 C 2.405571 4.030596 2.436555 1.391985 2.119614 12 H 3.126932 4.188793 2.529910 2.136871 3.059578 13 C 3.485414 2.437222 4.032418 1.392257 2.119533 14 H 4.080168 2.538013 4.188780 2.135417 3.058086 15 H 2.533560 4.988452 2.609273 2.129995 2.429548 16 H 4.190441 2.605929 4.989933 2.131171 2.430280 11 12 13 14 15 11 C 0.000000 12 H 1.071980 0.000000 13 C 2.424934 2.737804 0.000000 14 H 2.736214 2.615445 1.071795 0.000000 15 H 1.076516 1.793970 3.386976 3.786148 0.000000 16 H 3.387449 3.788594 1.076458 1.794614 4.253473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396589 -0.043437 -0.281728 2 1 0 -1.761359 -0.056381 -1.294143 3 6 0 -0.934006 -1.241207 0.256066 4 1 0 -0.804835 -1.331637 1.316520 5 6 0 -1.011723 1.182592 0.253881 6 1 0 -0.888851 1.282209 1.314008 7 1 0 -1.219156 -2.164884 -0.217520 8 1 0 -1.350008 2.086679 -0.222567 9 6 0 1.396381 0.042532 0.281968 10 1 0 1.760490 0.052696 1.294640 11 6 0 0.935064 1.241538 -0.253937 12 1 0 0.804962 1.334668 -1.313909 13 6 0 1.010844 -1.182210 -0.256314 14 1 0 0.890086 -1.279390 -1.316841 15 1 0 1.220015 2.164354 0.221565 16 1 0 1.348839 -2.087167 0.218632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5426023 4.0851548 2.4792316 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 231.8013641017 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) = -231.618797523 A.U. after 13 cycles Convg = 0.4407D-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 0.000702909 0.001327754 -0.002162502 2 1 0.000053382 0.000243428 -0.000268027 3 6 0.001459006 -0.005661761 -0.000602163 4 1 0.001434263 0.001856490 0.001636139 5 6 -0.002177219 -0.005448376 -0.000764989 6 1 -0.001501075 0.002086322 0.001230225 7 1 0.000472992 -0.000256252 -0.000813967 8 1 -0.000447914 -0.000230122 -0.001105731 9 6 -0.000266223 -0.001452429 0.002232327 10 1 0.000033328 -0.000243637 0.000281536 11 6 -0.001590586 0.005581780 0.000836716 12 1 -0.001555082 -0.001948205 -0.001433823 13 6 0.002013383 0.005808224 0.000512309 14 1 0.001485200 -0.002151741 -0.001494272 15 1 -0.000515613 0.000280697 0.000741392 16 1 0.000399248 0.000207829 0.001174830 ------------------------------------------------------------------- Cartesian Forces: Max 0.005808224 RMS 0.002015097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007651707 RMS 0.002566464 Search for a saddle point. Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 Eigenvalues --- -0.10042 0.01174 0.01287 0.01607 0.01720 Eigenvalues --- 0.02356 0.02423 0.02676 0.02862 0.03097 Eigenvalues --- 0.03177 0.04898 0.05177 0.05420 0.08528 Eigenvalues --- 0.09159 0.10423 0.12280 0.12294 0.12324 Eigenvalues --- 0.12499 0.13076 0.13500 0.15448 0.16942 Eigenvalues --- 0.19753 0.19855 0.29166 0.29364 0.37156 Eigenvalues --- 0.37630 0.39164 0.39206 0.39447 0.40256 Eigenvalues --- 0.40328 0.40368 0.40400 0.46567 0.48216 Eigenvalues --- 0.52660 0.554661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 R20 R3 R2 1 0.53740 -0.52717 0.17411 -0.17396 0.16772 R19 D13 D11 D5 D3 1 -0.16702 0.16332 0.15546 0.15523 0.14950 RFO step: Lambda0=6.628039927D-08 Lambda=-1.09356265D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02269126 RMS(Int)= 0.00025096 Iteration 2 RMS(Cart)= 0.00029013 RMS(Int)= 0.00001697 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03373 -0.00018 0.00000 -0.00055 -0.00055 2.03317 R2 2.63063 -0.00310 0.00000 -0.00399 -0.00397 2.62666 R3 2.63082 -0.00347 0.00000 -0.00547 -0.00546 2.62536 R4 5.28157 -0.00009 0.00000 -0.03333 -0.03335 5.24822 R5 5.28716 -0.00007 0.00000 -0.03857 -0.03860 5.24855 R6 2.02600 0.00378 0.00000 0.00455 0.00456 2.03056 R7 2.03422 -0.00002 0.00000 -0.00074 -0.00074 2.03348 R8 3.80227 0.00765 0.00000 0.00830 0.00834 3.81061 R9 4.55216 -0.00378 0.00000 -0.03598 -0.03595 4.51621 R10 5.27907 0.00014 0.00000 -0.03038 -0.03041 5.24865 R11 4.54825 -0.00375 0.00000 -0.03328 -0.03329 4.51495 R12 2.02553 0.00390 0.00000 0.00451 0.00450 2.03003 R13 2.03426 -0.00011 0.00000 -0.00080 -0.00080 2.03345 R14 3.80363 0.00761 0.00000 0.01223 0.01225 3.81588 R15 4.54377 -0.00344 0.00000 -0.02651 -0.02652 4.51725 R16 5.28589 -0.00022 0.00000 -0.03760 -0.03762 5.24827 R17 4.54587 -0.00346 0.00000 -0.02712 -0.02708 4.51879 R18 2.03370 -0.00018 0.00000 -0.00053 -0.00053 2.03317 R19 2.63047 -0.00331 0.00000 -0.00486 -0.00484 2.62563 R20 2.63098 -0.00326 0.00000 -0.00457 -0.00455 2.62643 R21 2.02575 0.00375 0.00000 0.00454 0.00456 2.03030 R22 2.03432 -0.00007 0.00000 -0.00083 -0.00083 2.03349 R23 2.02540 0.00410 0.00000 0.00478 0.00477 2.03017 R24 2.03421 -0.00007 0.00000 -0.00077 -0.00077 2.03344 A1 2.05523 0.00192 0.00000 0.00731 0.00730 2.06254 A2 2.05581 0.00189 0.00000 0.00731 0.00729 2.06310 A3 2.11442 -0.00403 0.00000 -0.01194 -0.01193 2.10250 A4 2.08833 -0.00298 0.00000 -0.01471 -0.01471 2.07362 A5 2.07181 -0.00011 0.00000 0.00473 0.00473 2.07654 A6 1.97654 0.00165 0.00000 0.00944 0.00944 1.98598 A7 2.08754 -0.00262 0.00000 -0.01385 -0.01383 2.07371 A8 2.07427 -0.00051 0.00000 0.00254 0.00253 2.07680 A9 1.97765 0.00155 0.00000 0.00856 0.00855 1.98620 A10 2.05586 0.00183 0.00000 0.00734 0.00732 2.06318 A11 2.05534 0.00189 0.00000 0.00714 0.00713 2.06247 A12 2.11426 -0.00394 0.00000 -0.01171 -0.01170 2.10256 A13 2.08948 -0.00306 0.00000 -0.01536 -0.01536 2.07412 A14 2.07214 -0.00011 0.00000 0.00527 0.00528 2.07742 A15 1.97622 0.00168 0.00000 0.00997 0.00997 1.98619 A16 2.08693 -0.00261 0.00000 -0.01376 -0.01375 2.07318 A17 2.07373 -0.00050 0.00000 0.00190 0.00189 2.07561 A18 1.97765 0.00155 0.00000 0.00830 0.00828 1.98593 D1 -2.86548 0.00102 0.00000 -0.00271 -0.00269 -2.86817 D2 -0.31634 -0.00107 0.00000 -0.00052 -0.00053 -0.31687 D3 0.64246 0.00126 0.00000 -0.01258 -0.01254 0.62993 D4 -3.09158 -0.00082 0.00000 -0.01039 -0.01038 -3.10196 D5 2.86567 -0.00122 0.00000 0.00296 0.00298 2.86864 D6 0.31103 0.00120 0.00000 0.00520 0.00520 0.31624 D7 -0.64239 -0.00146 0.00000 0.01283 0.01283 -0.62956 D8 3.08616 0.00096 0.00000 0.01507 0.01506 3.10122 D9 2.86714 -0.00117 0.00000 0.00247 0.00245 2.86959 D10 0.31597 0.00100 0.00000 -0.00065 -0.00064 0.31533 D11 -0.64092 -0.00139 0.00000 0.01255 0.01252 -0.62840 D12 3.09110 0.00078 0.00000 0.00943 0.00943 3.10053 D13 -2.86412 0.00110 0.00000 -0.00289 -0.00289 -2.86701 D14 -0.31159 -0.00126 0.00000 -0.00668 -0.00669 -0.31828 D15 0.64384 0.00133 0.00000 -0.01301 -0.01300 0.63084 D16 -3.08682 -0.00103 0.00000 -0.01681 -0.01679 -3.10361 Item Value Threshold Converged? Maximum Force 0.007652 0.000450 NO RMS Force 0.002566 0.000300 NO Maximum Displacement 0.060832 0.001800 NO RMS Displacement 0.022585 0.001200 NO Predicted change in Energy=-5.534839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268346 0.900138 -0.435803 2 1 0 0.269014 -0.148838 -0.675028 3 6 0 -0.954072 1.519383 -0.202895 4 1 0 -1.001617 2.592778 -0.216051 5 6 0 1.446123 1.467060 0.034881 6 1 0 1.541276 2.537081 0.036236 7 1 0 -1.854674 1.040788 -0.546102 8 1 0 2.375225 0.948677 -0.126192 9 6 0 0.021364 1.874554 2.264269 10 1 0 0.020057 2.923502 2.503608 11 6 0 1.243369 1.255201 2.032749 12 1 0 1.290835 0.181923 2.044470 13 6 0 -1.156604 1.307785 1.792207 14 1 0 -1.252060 0.237715 1.792109 15 1 0 2.144366 1.733491 2.375360 16 1 0 -2.085328 1.826330 1.954887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075909 0.000000 3 C 1.389970 2.121747 0.000000 4 H 2.127469 3.056406 1.074527 0.000000 5 C 1.389281 2.121481 2.412511 2.705852 0.000000 6 H 2.126676 3.055929 2.705485 2.555984 1.074244 7 H 2.130531 2.437598 1.076070 1.801475 3.378536 8 H 2.130060 2.437599 3.378729 3.756888 1.076056 9 C 2.881123 3.576997 2.676662 2.777467 2.676968 10 H 3.577119 4.427751 3.200880 2.923994 3.201484 11 C 2.677776 3.201991 3.145893 3.447633 2.019274 12 H 2.777241 2.923899 3.446601 4.022128 2.390426 13 C 2.675946 3.200216 2.016488 2.389211 3.144479 14 H 2.777414 2.924013 2.389877 3.105117 3.446641 15 H 3.480885 4.045364 4.036529 4.165453 2.456902 16 H 3.480374 4.044831 2.455601 2.544571 4.035671 6 7 8 9 10 6 H 0.000000 7 H 3.756392 0.000000 8 H 1.801355 4.251688 0.000000 9 C 2.777266 3.480355 3.480260 0.000000 10 H 2.924270 4.044744 4.045071 1.075908 0.000000 11 C 2.391240 4.036621 2.456844 1.389422 2.121657 12 H 3.105236 4.164485 2.544718 2.127173 3.056459 13 C 3.445744 2.454848 4.035224 1.389848 2.121594 14 H 4.021554 2.544661 4.164439 2.126919 3.055808 15 H 2.545776 5.000710 2.631917 2.130581 2.438291 16 H 4.163969 2.631581 4.999770 2.129834 2.436704 11 12 13 14 15 11 C 0.000000 12 H 1.074391 0.000000 13 C 2.412570 2.705764 0.000000 14 H 2.705615 2.555996 1.074320 0.000000 15 H 1.076076 1.801490 3.379008 3.756759 0.000000 16 H 3.378235 3.756404 1.076049 1.801257 4.251556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413817 0.006392 -0.276392 2 1 0 -1.808089 0.008059 -1.277455 3 6 0 -0.980767 -1.202170 0.256394 4 1 0 -0.827017 -1.274894 1.317375 5 6 0 -0.970764 1.210320 0.256865 6 1 0 -0.816090 1.281066 1.317559 7 1 0 -1.309929 -2.120175 -0.198411 8 1 0 -1.291426 2.131473 -0.197612 9 6 0 1.413751 -0.006176 0.276396 10 1 0 1.808189 -0.008468 1.277391 11 6 0 0.982088 1.202108 -0.256718 12 1 0 0.826950 1.274616 -1.317374 13 6 0 0.969383 -1.210428 -0.256512 14 1 0 0.815966 -1.281356 -1.317453 15 1 0 1.310582 2.120458 0.197888 16 1 0 1.291616 -2.131056 0.197900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915810 4.0351387 2.4716504 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 231.7682219312 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) = -231.619319633 A.U. after 12 cycles Convg = 0.4854D-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 0.000056397 -0.000116097 0.000494741 2 1 0.000014345 0.000024352 0.000056000 3 6 0.000027258 0.000400069 0.000142526 4 1 -0.000026186 -0.000166312 -0.000052466 5 6 -0.000062811 0.000186648 -0.000778245 6 1 0.000048529 0.000011833 0.000129696 7 1 0.000030413 0.000017640 0.000001692 8 1 -0.000023110 -0.000001874 0.000067115 9 6 0.000427467 0.000082448 -0.000433368 10 1 0.000056181 -0.000025449 -0.000048267 11 6 -0.000351879 -0.000208563 0.000526814 12 1 0.000024811 0.000103717 -0.000028088 13 6 -0.000060816 -0.000310962 0.000121533 14 1 -0.000062881 0.000005923 -0.000050862 15 1 -0.000063800 0.000018407 -0.000042773 16 1 -0.000033918 -0.000021781 -0.000106047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778245 RMS 0.000210602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000520721 RMS 0.000155062 Search for a saddle point. Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 Eigenvalues --- -0.10071 0.01014 0.01173 0.01608 0.01717 Eigenvalues --- 0.02066 0.02424 0.02583 0.02748 0.03119 Eigenvalues --- 0.03156 0.04982 0.05144 0.05343 0.08508 Eigenvalues --- 0.09166 0.10414 0.12276 0.12294 0.12321 Eigenvalues --- 0.12472 0.13156 0.13502 0.15463 0.17089 Eigenvalues --- 0.19815 0.19852 0.29186 0.29487 0.37342 Eigenvalues --- 0.37886 0.39164 0.39209 0.39464 0.40257 Eigenvalues --- 0.40320 0.40367 0.40400 0.46693 0.48233 Eigenvalues --- 0.52522 0.555071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R3 R20 R19 1 0.53887 -0.53779 0.17484 -0.17179 0.16849 R2 D11 D13 D5 D7 1 -0.16545 -0.15920 -0.15688 -0.15518 -0.14601 RFO step: Lambda0=2.149046615D-06 Lambda=-7.77038125D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227697 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 -0.00004 0.00000 -0.00010 -0.00010 2.03308 R2 2.62666 0.00003 0.00000 -0.00095 -0.00095 2.62571 R3 2.62536 -0.00015 0.00000 0.00026 0.00026 2.62562 R4 5.24822 -0.00010 0.00000 -0.00192 -0.00192 5.24630 R5 5.24855 -0.00009 0.00000 -0.00092 -0.00092 5.24763 R6 2.03056 -0.00027 0.00000 -0.00051 -0.00051 2.03005 R7 2.03348 -0.00003 0.00000 -0.00007 -0.00007 2.03341 R8 3.81061 -0.00052 0.00000 0.00532 0.00532 3.81593 R9 4.51621 0.00024 0.00000 -0.00096 -0.00096 4.51525 R10 5.24865 -0.00016 0.00000 -0.00022 -0.00022 5.24843 R11 4.51495 0.00027 0.00000 0.00217 0.00217 4.51713 R12 2.03003 -0.00007 0.00000 -0.00007 -0.00007 2.02995 R13 2.03345 -0.00003 0.00000 -0.00008 -0.00008 2.03337 R14 3.81588 -0.00001 0.00000 0.00148 0.00148 3.81736 R15 4.51725 0.00025 0.00000 0.00560 0.00560 4.52285 R16 5.24827 -0.00002 0.00000 -0.00266 -0.00266 5.24561 R17 4.51879 0.00018 0.00000 0.00216 0.00216 4.52095 R18 2.03317 -0.00004 0.00000 -0.00010 -0.00010 2.03307 R19 2.62563 -0.00036 0.00000 -0.00009 -0.00009 2.62554 R20 2.62643 0.00019 0.00000 -0.00069 -0.00069 2.62574 R21 2.03030 -0.00021 0.00000 -0.00053 -0.00053 2.02977 R22 2.03349 -0.00006 0.00000 -0.00017 -0.00017 2.03332 R23 2.03017 -0.00010 0.00000 0.00009 0.00009 2.03026 R24 2.03344 0.00000 0.00000 0.00002 0.00002 2.03346 A1 2.06254 -0.00006 0.00000 0.00027 0.00027 2.06281 A2 2.06310 -0.00012 0.00000 -0.00045 -0.00045 2.06265 A3 2.10250 0.00020 0.00000 0.00079 0.00079 2.10328 A4 2.07362 0.00018 0.00000 0.00070 0.00070 2.07432 A5 2.07654 -0.00007 0.00000 0.00003 0.00003 2.07657 A6 1.98598 -0.00008 0.00000 0.00040 0.00040 1.98638 A7 2.07371 0.00024 0.00000 0.00164 0.00164 2.07536 A8 2.07680 -0.00001 0.00000 0.00029 0.00028 2.07709 A9 1.98620 -0.00006 0.00000 0.00015 0.00014 1.98634 A10 2.06318 -0.00013 0.00000 -0.00048 -0.00048 2.06270 A11 2.06247 -0.00002 0.00000 0.00049 0.00049 2.06295 A12 2.10256 0.00016 0.00000 0.00042 0.00042 2.10298 A13 2.07412 0.00021 0.00000 0.00084 0.00084 2.07496 A14 2.07742 -0.00009 0.00000 -0.00080 -0.00080 2.07661 A15 1.98619 -0.00003 0.00000 -0.00003 -0.00003 1.98616 A16 2.07318 0.00021 0.00000 0.00197 0.00196 2.07514 A17 2.07561 0.00007 0.00000 0.00191 0.00189 2.07751 A18 1.98593 -0.00012 0.00000 0.00045 0.00044 1.98637 D1 -2.86817 0.00000 0.00000 -0.00197 -0.00197 -2.87013 D2 -0.31687 0.00003 0.00000 0.00022 0.00022 -0.31665 D3 0.62993 -0.00005 0.00000 -0.00379 -0.00379 0.62614 D4 -3.10196 -0.00001 0.00000 -0.00160 -0.00160 -3.10356 D5 2.86864 0.00018 0.00000 0.00276 0.00276 2.87141 D6 0.31624 -0.00010 0.00000 -0.00107 -0.00107 0.31516 D7 -0.62956 0.00024 0.00000 0.00472 0.00473 -0.62483 D8 3.10122 -0.00004 0.00000 0.00089 0.00089 3.10211 D9 2.86959 0.00010 0.00000 0.00083 0.00083 2.87041 D10 0.31533 -0.00006 0.00000 0.00083 0.00083 0.31616 D11 -0.62840 0.00014 0.00000 0.00226 0.00226 -0.62615 D12 3.10053 -0.00002 0.00000 0.00226 0.00226 3.10278 D13 -2.86701 -0.00013 0.00000 -0.00461 -0.00461 -2.87162 D14 -0.31828 0.00011 0.00000 0.00334 0.00334 -0.31493 D15 0.63084 -0.00015 0.00000 -0.00585 -0.00585 0.62499 D16 -3.10361 0.00009 0.00000 0.00210 0.00211 -3.10151 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.005350 0.001800 NO RMS Displacement 0.002278 0.001200 NO Predicted change in Energy=-2.809733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268466 0.900369 -0.434497 2 1 0 0.270505 -0.148870 -0.672332 3 6 0 -0.954219 1.518660 -0.203463 4 1 0 -1.003024 2.591734 -0.216121 5 6 0 1.446285 1.469256 0.034111 6 1 0 1.540838 2.539288 0.037148 7 1 0 -1.854145 1.038784 -0.546536 8 1 0 2.375781 0.951508 -0.126455 9 6 0 0.022026 1.874411 2.263475 10 1 0 0.022786 2.923650 2.501289 11 6 0 1.243030 1.253079 2.032260 12 1 0 1.289748 0.180056 2.044526 13 6 0 -1.157100 1.308318 1.794583 14 1 0 -1.253979 0.238332 1.791527 15 1 0 2.144241 1.730859 2.374742 16 1 0 -2.085617 1.828135 1.954449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389468 2.121426 0.000000 4 H 2.127225 3.056291 1.074257 0.000000 5 C 1.389419 2.121286 2.412738 2.705861 0.000000 6 H 2.127777 3.056681 2.706453 2.556976 1.074205 7 H 2.130068 2.437312 1.076033 1.801453 3.378653 8 H 2.130324 2.437416 3.378830 3.756953 1.076014 9 C 2.878983 3.574125 2.676825 2.777351 2.676327 10 H 3.573915 4.424208 3.200659 2.923487 3.198214 11 C 2.675644 3.197825 3.145933 3.448473 2.020060 12 H 2.776224 2.920336 3.446839 4.022874 2.393389 13 C 2.677211 3.201113 2.019304 2.390361 3.146868 14 H 2.776926 2.923111 2.389368 3.103567 3.448929 15 H 3.478516 4.040907 4.036413 4.166408 2.456447 16 H 3.479874 4.044730 2.456098 2.542925 4.036189 6 7 8 9 10 6 H 0.000000 7 H 3.757407 0.000000 8 H 1.801371 4.251630 0.000000 9 C 2.775857 3.480582 3.479034 0.000000 10 H 2.919624 4.045347 4.041159 1.075853 0.000000 11 C 2.392382 4.035914 2.456444 1.389375 2.121270 12 H 3.107827 4.163542 2.547109 2.127415 3.056326 13 C 3.447134 2.457511 4.037196 1.389481 2.121524 14 H 4.022840 2.543121 4.166825 2.127834 3.056930 15 H 2.545977 4.999993 2.630016 2.129974 2.437075 16 H 4.163287 2.632790 5.000271 2.130680 2.438145 11 12 13 14 15 11 C 0.000000 12 H 1.074110 0.000000 13 C 2.412502 2.706014 0.000000 14 H 2.706052 2.556942 1.074368 0.000000 15 H 1.075988 1.801164 3.378459 3.757084 0.000000 16 H 3.378851 3.757308 1.076062 1.801566 4.251801 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412437 0.002548 -0.277339 2 1 0 1.804804 0.002136 -1.279097 3 6 0 0.973944 1.208608 0.255355 4 1 0 0.819920 1.281299 1.316025 5 6 0 0.979287 -1.204122 0.258211 6 1 0 0.824112 -1.275672 1.318738 7 1 0 1.296983 2.128105 -0.200736 8 1 0 1.305002 -2.123515 -0.196137 9 6 0 -1.412585 -0.003576 0.277421 10 1 0 -1.804661 -0.005947 1.279285 11 6 0 -0.973617 -1.208010 -0.258310 12 1 0 -0.819416 -1.278585 -1.318949 13 6 0 -0.979702 1.204482 -0.255371 14 1 0 -0.824741 1.278349 -1.315935 15 1 0 -1.295635 -2.128771 0.195842 16 1 0 -1.304946 2.123017 0.201160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899994 4.0351755 2.4718730 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 231.7639829732 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) = -231.619320841 A.U. after 14 cycles Convg = 0.7019D-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 0.000045295 0.000097757 0.000045107 2 1 0.000005685 0.000006927 -0.000000692 3 6 0.000170216 0.000207305 -0.000172818 4 1 -0.000009224 0.000002354 -0.000076791 5 6 -0.000122973 -0.000239955 0.000016738 6 1 -0.000052122 0.000015746 0.000000379 7 1 -0.000011941 0.000002502 0.000100574 8 1 -0.000019362 -0.000002677 -0.000042828 9 6 -0.000080617 -0.000130191 -0.000088680 10 1 -0.000019552 -0.000008914 -0.000000210 11 6 -0.000038122 0.000273401 0.000201656 12 1 -0.000021980 -0.000095386 -0.000114313 13 6 0.000031832 -0.000217244 -0.000136898 14 1 0.000027320 0.000092840 0.000206611 15 1 0.000023738 0.000009223 0.000008118 16 1 0.000071809 -0.000013687 0.000054046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273401 RMS 0.000102999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000249500 RMS 0.000087832 Search for a saddle point. Step number 15 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 Eigenvalues --- -0.09383 0.00524 0.01072 0.01180 0.01638 Eigenvalues --- 0.01716 0.02423 0.02619 0.02880 0.03133 Eigenvalues --- 0.03990 0.05117 0.05257 0.05885 0.08554 Eigenvalues --- 0.09300 0.10527 0.12273 0.12297 0.12434 Eigenvalues --- 0.12516 0.13174 0.13560 0.15501 0.17102 Eigenvalues --- 0.19799 0.19917 0.29206 0.29457 0.37424 Eigenvalues --- 0.37988 0.39165 0.39211 0.39466 0.40260 Eigenvalues --- 0.40336 0.40370 0.40398 0.46567 0.48320 Eigenvalues --- 0.52799 0.555261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 D7 D11 D5 1 0.58368 -0.49954 0.20231 0.19140 0.18688 R3 R19 R20 R2 D9 1 -0.17662 -0.17204 0.16845 0.16145 0.15329 RFO step: Lambda0=1.025317891D-06 Lambda=-5.77301758D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284571 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03305 R2 2.62571 -0.00005 0.00000 -0.00133 -0.00133 2.62438 R3 2.62562 -0.00025 0.00000 -0.00003 -0.00003 2.62559 R4 5.24630 0.00008 0.00000 0.00141 0.00141 5.24771 R5 5.24763 -0.00013 0.00000 -0.00365 -0.00365 5.24398 R6 2.03005 -0.00006 0.00000 -0.00019 -0.00019 2.02986 R7 2.03341 -0.00002 0.00000 -0.00010 -0.00010 2.03331 R8 3.81593 -0.00011 0.00000 0.01157 0.01157 3.82751 R9 4.51525 0.00022 0.00000 0.01044 0.01044 4.52569 R10 5.24843 -0.00012 0.00000 -0.00053 -0.00053 5.24790 R11 4.51713 0.00019 0.00000 0.00876 0.00876 4.52589 R12 2.02995 0.00002 0.00000 0.00013 0.00013 2.03009 R13 2.03337 -0.00001 0.00000 -0.00016 -0.00016 2.03321 R14 3.81736 0.00016 0.00000 0.00304 0.00304 3.82040 R15 4.52285 -0.00014 0.00000 -0.00054 -0.00055 4.52230 R16 5.24561 0.00006 0.00000 -0.00002 -0.00002 5.24559 R17 4.52095 -0.00005 0.00000 0.00088 0.00088 4.52182 R18 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03307 R19 2.62554 -0.00012 0.00000 0.00023 0.00023 2.62577 R20 2.62574 -0.00009 0.00000 -0.00153 -0.00153 2.62420 R21 2.02977 0.00015 0.00000 0.00072 0.00072 2.03049 R22 2.03332 0.00003 0.00000 -0.00002 -0.00002 2.03331 R23 2.03026 -0.00018 0.00000 -0.00084 -0.00084 2.02942 R24 2.03346 -0.00006 0.00000 -0.00029 -0.00029 2.03317 A1 2.06281 0.00005 0.00000 0.00074 0.00074 2.06355 A2 2.06265 0.00001 0.00000 -0.00006 -0.00006 2.06259 A3 2.10328 -0.00007 0.00000 0.00006 0.00006 2.10334 A4 2.07432 0.00007 0.00000 0.00189 0.00187 2.07619 A5 2.07657 0.00004 0.00000 0.00212 0.00211 2.07868 A6 1.98638 -0.00006 0.00000 0.00080 0.00078 1.98716 A7 2.07536 -0.00009 0.00000 -0.00112 -0.00112 2.07423 A8 2.07709 -0.00001 0.00000 -0.00009 -0.00009 2.07699 A9 1.98634 0.00007 0.00000 0.00097 0.00097 1.98731 A10 2.06270 -0.00002 0.00000 -0.00009 -0.00010 2.06260 A11 2.06295 -0.00003 0.00000 0.00042 0.00042 2.06337 A12 2.10298 0.00005 0.00000 0.00050 0.00050 2.10348 A13 2.07496 -0.00007 0.00000 -0.00069 -0.00069 2.07426 A14 2.07661 0.00004 0.00000 0.00074 0.00074 2.07735 A15 1.98616 0.00004 0.00000 0.00095 0.00095 1.98712 A16 2.07514 -0.00002 0.00000 -0.00013 -0.00013 2.07501 A17 2.07751 -0.00009 0.00000 0.00050 0.00050 2.07801 A18 1.98637 0.00002 0.00000 0.00153 0.00153 1.98790 D1 -2.87013 0.00000 0.00000 -0.00488 -0.00488 -2.87501 D2 -0.31665 0.00008 0.00000 0.00415 0.00415 -0.31250 D3 0.62614 0.00004 0.00000 -0.00720 -0.00720 0.61893 D4 -3.10356 0.00011 0.00000 0.00183 0.00183 -3.10174 D5 2.87141 0.00003 0.00000 0.00176 0.00176 2.87316 D6 0.31516 0.00006 0.00000 0.00190 0.00190 0.31706 D7 -0.62483 0.00000 0.00000 0.00424 0.00424 -0.62059 D8 3.10211 0.00003 0.00000 0.00438 0.00438 3.10649 D9 2.87041 0.00006 0.00000 0.00190 0.00191 2.87232 D10 0.31616 0.00001 0.00000 -0.00024 -0.00024 0.31592 D11 -0.62615 0.00006 0.00000 0.00457 0.00457 -0.62158 D12 3.10278 0.00001 0.00000 0.00243 0.00243 3.10521 D13 -2.87162 0.00012 0.00000 -0.00286 -0.00286 -2.87448 D14 -0.31493 -0.00004 0.00000 0.00114 0.00114 -0.31380 D15 0.62499 0.00011 0.00000 -0.00542 -0.00542 0.61956 D16 -3.10151 -0.00005 0.00000 -0.00143 -0.00143 -3.10293 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.007673 0.001800 NO RMS Displacement 0.002848 0.001200 NO Predicted change in Energy=-2.371826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267664 0.899838 -0.434457 2 1 0 0.268497 -0.149721 -0.670823 3 6 0 -0.953430 1.521136 -0.207340 4 1 0 -1.000662 2.594213 -0.216772 5 6 0 1.446056 1.467857 0.033708 6 1 0 1.540241 2.537993 0.036361 7 1 0 -1.855205 1.042844 -0.547599 8 1 0 2.375022 0.949520 -0.127461 9 6 0 0.021383 1.874637 2.263098 10 1 0 0.020856 2.924042 2.500174 11 6 0 1.243432 1.254361 2.033835 12 1 0 1.290190 0.180950 2.045300 13 6 0 -1.156539 1.306233 1.796388 14 1 0 -1.250176 0.236407 1.791892 15 1 0 2.144152 1.732818 2.376636 16 1 0 -2.085859 1.824439 1.955766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.388764 2.121246 0.000000 4 H 2.127662 3.057139 1.074158 0.000000 5 C 1.389400 2.121219 2.412152 2.705153 0.000000 6 H 2.127128 3.056345 2.704031 2.554100 1.074275 7 H 2.130686 2.438750 1.075982 1.801786 3.378887 8 H 2.130181 2.437421 3.378123 3.756093 1.075930 9 C 2.878835 3.573091 2.679232 2.777070 2.676816 10 H 3.573566 4.423185 3.201251 2.921315 3.199238 11 C 2.677737 3.199550 3.149640 3.449115 2.021670 12 H 2.776968 2.920706 3.450263 4.023532 2.393100 13 C 2.677720 3.199635 2.025429 2.394996 3.147486 14 H 2.774997 2.918977 2.394893 3.107448 3.446353 15 H 3.480992 4.043395 4.039400 4.166248 2.459035 16 H 3.479529 4.042186 2.460368 2.547572 4.036816 6 7 8 9 10 6 H 0.000000 7 H 3.755733 0.000000 8 H 1.801927 4.252063 0.000000 9 C 2.775847 3.480442 3.479975 0.000000 10 H 2.920263 4.043195 4.042932 1.075852 0.000000 11 C 2.392846 4.038575 2.458582 1.389498 2.121320 12 H 3.107090 4.166472 2.547243 2.127412 3.056579 13 C 3.447833 2.460037 4.037371 1.388669 2.121057 14 H 4.020648 2.547473 4.163472 2.126663 3.056234 15 H 2.547528 5.002206 2.633886 2.130528 2.437758 16 H 4.164358 2.632665 5.000477 2.130128 2.437982 11 12 13 14 15 11 C 0.000000 12 H 1.074490 0.000000 13 C 2.412246 2.704571 0.000000 14 H 2.704227 2.553576 1.073925 0.000000 15 H 1.075979 1.802035 3.378347 3.755347 0.000000 16 H 3.378648 3.755900 1.075906 1.801962 4.251884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412036 0.012642 0.278818 2 1 0 1.802228 0.016722 1.281403 3 6 0 0.991016 -1.197279 -0.257369 4 1 0 0.835456 -1.270180 -1.317700 5 6 0 0.966306 1.214746 -0.256630 6 1 0 0.811349 1.283806 -1.317425 7 1 0 1.320913 -2.114565 0.198143 8 1 0 1.282008 2.137320 0.198140 9 6 0 -1.412208 -0.013070 -0.278564 10 1 0 -1.803050 -0.016780 -1.280904 11 6 0 -0.989147 1.197585 0.256263 12 1 0 -0.835579 1.270204 1.317240 13 6 0 -0.967814 -1.214567 0.257461 14 1 0 -0.811040 -1.283254 1.317659 15 1 0 -1.321661 2.114045 -0.199001 16 1 0 -1.281762 -2.137652 -0.197430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902982 4.0288088 2.4703212 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 231.7124448732 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) = -231.619321197 A.U. after 15 cycles Convg = 0.5516D-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 -0.000388023 0.000191545 -0.000283538 2 1 -0.000067027 0.000020001 -0.000045595 3 6 0.000212538 -0.000333912 0.000005677 4 1 0.000065787 -0.000009160 -0.000035115 5 6 0.000082288 0.000085834 0.000726602 6 1 0.000091501 -0.000038262 -0.000138770 7 1 0.000079773 -0.000024887 -0.000035940 8 1 0.000043386 0.000024402 0.000039593 9 6 -0.000293206 -0.000027284 0.000158602 10 1 -0.000041755 -0.000008229 0.000020750 11 6 0.000081852 -0.000237819 -0.000775361 12 1 0.000045213 0.000186744 0.000126594 13 6 0.000206896 0.000363671 0.000284553 14 1 -0.000092471 -0.000161858 -0.000012046 15 1 -0.000004747 -0.000017151 -0.000035138 16 1 -0.000022005 -0.000013636 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775361 RMS 0.000211400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000473994 RMS 0.000133560 Search for a saddle point. Step number 16 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 Eigenvalues --- -0.10335 0.01123 0.01181 0.01582 0.01701 Eigenvalues --- 0.02044 0.02424 0.02623 0.02941 0.03344 Eigenvalues --- 0.04001 0.05165 0.05280 0.06094 0.08591 Eigenvalues --- 0.09335 0.10568 0.12293 0.12306 0.12455 Eigenvalues --- 0.12567 0.13194 0.13564 0.15565 0.17124 Eigenvalues --- 0.19809 0.19920 0.29297 0.29415 0.37445 Eigenvalues --- 0.38115 0.39167 0.39211 0.39467 0.40262 Eigenvalues --- 0.40338 0.40370 0.40397 0.46469 0.48342 Eigenvalues --- 0.52892 0.555351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D3 R20 R2 1 0.59502 -0.50799 -0.18318 -0.17936 -0.17460 R3 D1 R19 D13 D15 1 0.17215 -0.17020 0.16810 -0.16016 -0.15500 RFO step: Lambda0=4.557764133D-06 Lambda=-7.28569134D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128934 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 -0.00001 0.00000 0.00001 0.00001 2.03306 R2 2.62438 -0.00043 0.00000 0.00073 0.00073 2.62512 R3 2.62559 0.00032 0.00000 -0.00012 -0.00012 2.62546 R4 5.24771 -0.00011 0.00000 0.00005 0.00005 5.24776 R5 5.24398 0.00019 0.00000 0.00283 0.00283 5.24681 R6 2.02986 0.00002 0.00000 0.00010 0.00010 2.02997 R7 2.03331 -0.00004 0.00000 0.00000 0.00000 2.03331 R8 3.82751 0.00031 0.00000 -0.00784 -0.00784 3.81967 R9 4.52569 -0.00013 0.00000 -0.00433 -0.00433 4.52136 R10 5.24790 0.00000 0.00000 -0.00021 -0.00021 5.24769 R11 4.52589 -0.00006 0.00000 -0.00337 -0.00337 4.52251 R12 2.03009 -0.00003 0.00000 0.00001 0.00001 2.03010 R13 2.03321 0.00002 0.00000 0.00011 0.00011 2.03333 R14 3.82040 -0.00047 0.00000 -0.00245 -0.00245 3.81796 R15 4.52230 0.00003 0.00000 -0.00142 -0.00142 4.52089 R16 5.24559 0.00002 0.00000 0.00187 0.00187 5.24746 R17 4.52182 -0.00001 0.00000 -0.00173 -0.00173 4.52009 R18 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R19 2.62577 0.00019 0.00000 -0.00028 -0.00029 2.62549 R20 2.62420 -0.00024 0.00000 0.00089 0.00089 2.62509 R21 2.03049 -0.00017 0.00000 -0.00033 -0.00033 2.03016 R22 2.03331 -0.00002 0.00000 0.00003 0.00003 2.03333 R23 2.02942 0.00018 0.00000 0.00052 0.00052 2.02994 R24 2.03317 0.00001 0.00000 0.00014 0.00014 2.03331 A1 2.06355 -0.00009 0.00000 -0.00056 -0.00056 2.06299 A2 2.06259 0.00007 0.00000 0.00017 0.00017 2.06276 A3 2.10334 0.00001 0.00000 -0.00025 -0.00025 2.10309 A4 2.07619 -0.00010 0.00000 -0.00144 -0.00145 2.07474 A5 2.07868 -0.00007 0.00000 -0.00143 -0.00144 2.07724 A6 1.98716 0.00009 0.00000 -0.00057 -0.00057 1.98659 A7 2.07423 -0.00001 0.00000 0.00043 0.00043 2.07467 A8 2.07699 0.00005 0.00000 0.00013 0.00013 2.07713 A9 1.98731 -0.00008 0.00000 -0.00067 -0.00067 1.98664 A10 2.06260 0.00009 0.00000 0.00021 0.00021 2.06281 A11 2.06337 -0.00004 0.00000 -0.00044 -0.00044 2.06293 A12 2.10348 -0.00006 0.00000 -0.00038 -0.00038 2.10309 A13 2.07426 0.00004 0.00000 0.00027 0.00027 2.07453 A14 2.07735 -0.00002 0.00000 -0.00028 -0.00028 2.07707 A15 1.98712 -0.00008 0.00000 -0.00059 -0.00059 1.98652 A16 2.07501 0.00001 0.00000 -0.00011 -0.00012 2.07489 A17 2.07801 0.00003 0.00000 -0.00060 -0.00060 2.07741 A18 1.98790 -0.00001 0.00000 -0.00111 -0.00112 1.98679 D1 -2.87501 0.00006 0.00000 0.00369 0.00369 -2.87133 D2 -0.31250 -0.00006 0.00000 -0.00290 -0.00289 -0.31539 D3 0.61893 0.00010 0.00000 0.00569 0.00569 0.62462 D4 -3.10174 -0.00003 0.00000 -0.00089 -0.00089 -3.10262 D5 2.87316 -0.00008 0.00000 -0.00163 -0.00163 2.87154 D6 0.31706 0.00000 0.00000 -0.00122 -0.00122 0.31584 D7 -0.62059 -0.00015 0.00000 -0.00378 -0.00378 -0.62437 D8 3.10649 -0.00007 0.00000 -0.00337 -0.00337 3.10312 D9 2.87232 -0.00014 0.00000 -0.00138 -0.00138 2.87094 D10 0.31592 0.00000 0.00000 -0.00008 -0.00008 0.31584 D11 -0.62158 -0.00021 0.00000 -0.00341 -0.00341 -0.62499 D12 3.10521 -0.00007 0.00000 -0.00210 -0.00210 3.10311 D13 -2.87448 -0.00008 0.00000 0.00251 0.00251 -2.87198 D14 -0.31380 -0.00003 0.00000 -0.00124 -0.00123 -0.31503 D15 0.61956 -0.00003 0.00000 0.00441 0.00441 0.62397 D16 -3.10293 0.00002 0.00000 0.00066 0.00066 -3.10227 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.005285 0.001800 NO RMS Displacement 0.001290 0.001200 NO Predicted change in Energy=-1.363898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267949 0.900297 -0.434695 2 1 0 0.268539 -0.149030 -0.672108 3 6 0 -0.953531 1.520585 -0.204543 4 1 0 -1.000765 2.593692 -0.216476 5 6 0 1.446325 1.467769 0.033980 6 1 0 1.541593 2.537815 0.036414 7 1 0 -1.854535 1.042070 -0.546526 8 1 0 2.375246 0.949051 -0.126626 9 6 0 0.021259 1.874380 2.263352 10 1 0 0.020491 2.923693 2.500839 11 6 0 1.243105 1.254534 2.032767 12 1 0 1.290645 0.181341 2.045001 13 6 0 -1.156851 1.306520 1.795062 14 1 0 -1.251742 0.236525 1.792154 15 1 0 2.143884 1.733335 2.374978 16 1 0 -2.085990 1.824993 1.955134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389152 2.121247 0.000000 4 H 2.127167 3.056347 1.074212 0.000000 5 C 1.389335 2.121269 2.412259 2.705307 0.000000 6 H 2.127341 3.056437 2.705266 2.555516 1.074282 7 H 2.130151 2.437608 1.075982 1.801495 3.378445 8 H 2.130254 2.437528 3.378384 3.756377 1.075990 9 C 2.879089 3.573830 2.676919 2.776957 2.676985 10 H 3.573895 4.423883 3.199456 2.921586 3.199705 11 C 2.676711 3.199393 3.146673 3.447810 2.020376 12 H 2.776994 2.921733 3.448238 4.022968 2.392350 13 C 2.677104 3.199576 2.021282 2.393211 3.147052 14 H 2.776493 2.921043 2.392601 3.107060 3.447711 15 H 3.479561 4.042889 4.036480 4.164693 2.457109 16 H 3.479565 4.042644 2.457505 2.546468 4.036793 6 7 8 9 10 6 H 0.000000 7 H 3.756429 0.000000 8 H 1.801591 4.251590 0.000000 9 C 2.776835 3.479477 3.479868 0.000000 10 H 2.921650 4.042606 4.043223 1.075852 0.000000 11 C 2.391930 4.036492 2.457243 1.389347 2.121313 12 H 3.106504 4.165216 2.545918 2.127298 3.056398 13 C 3.448265 2.457587 4.036877 1.389138 2.121203 14 H 4.022596 2.545916 4.164667 2.127236 3.056417 15 H 2.545353 5.000039 2.631853 2.130233 2.437538 16 H 4.165208 2.631510 5.000362 2.130244 2.437663 11 12 13 14 15 11 C 0.000000 12 H 1.074314 0.000000 13 C 2.412259 2.705315 0.000000 14 H 2.705272 2.555525 1.074198 0.000000 15 H 1.075994 1.801552 3.378361 3.756382 0.000000 16 H 3.378509 3.756505 1.075982 1.801600 4.251648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412454 -0.001880 0.277839 2 1 0 1.803972 -0.002461 1.279920 3 6 0 0.975785 -1.207274 -0.257032 4 1 0 0.821577 -1.278547 -1.317726 5 6 0 0.978689 1.204984 -0.256559 6 1 0 0.824440 1.276968 -1.317269 7 1 0 1.298050 -2.127461 0.198092 8 1 0 1.303649 2.124125 0.198783 9 6 0 -1.412506 0.001662 -0.277808 10 1 0 -1.804112 0.002074 -1.279856 11 6 0 -0.975443 1.207367 0.256550 12 1 0 -0.821488 1.278976 1.317361 13 6 0 -0.979036 -1.204889 0.257021 14 1 0 -0.824293 -1.276547 1.317597 15 1 0 -1.297996 2.127348 -0.198816 16 1 0 -1.303455 -2.124296 -0.198150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908013 4.0330486 2.4715434 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 231.7547432119 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) = -231.619322456 A.U. after 11 cycles Convg = 0.3125D-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 -0.000051265 0.000014271 -0.000015313 2 1 -0.000010514 0.000002957 -0.000008788 3 6 0.000035310 -0.000068972 -0.000118186 4 1 -0.000010248 0.000013591 0.000049017 5 6 -0.000002564 0.000051521 0.000178219 6 1 0.000013978 -0.000030099 -0.000050989 7 1 -0.000001030 -0.000006930 0.000000758 8 1 -0.000001412 0.000006344 0.000001840 9 6 -0.000053253 -0.000000832 0.000001638 10 1 -0.000008835 -0.000003312 0.000003939 11 6 0.000050844 -0.000082161 -0.000102433 12 1 0.000009521 0.000049419 0.000011588 13 6 0.000037825 0.000077850 0.000018602 14 1 -0.000012226 -0.000015698 0.000007445 15 1 -0.000002428 -0.000003559 0.000002202 16 1 0.000006297 -0.000004390 0.000020459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178219 RMS 0.000045271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107964 RMS 0.000030695 Search for a saddle point. Step number 17 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.09711 0.01082 0.01168 0.01445 0.01702 Eigenvalues --- 0.01802 0.02425 0.02648 0.03016 0.03413 Eigenvalues --- 0.03942 0.05184 0.05288 0.06513 0.08902 Eigenvalues --- 0.09377 0.10601 0.12290 0.12307 0.12471 Eigenvalues --- 0.12647 0.13230 0.13538 0.15609 0.17189 Eigenvalues --- 0.19815 0.19940 0.29253 0.29302 0.37476 Eigenvalues --- 0.38230 0.39168 0.39211 0.39468 0.40267 Eigenvalues --- 0.40338 0.40370 0.40397 0.46392 0.48416 Eigenvalues --- 0.52973 0.555261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.57661 -0.53946 -0.17576 0.17345 -0.17137 R19 D7 D5 D1 D11 1 0.16814 -0.15584 -0.15515 -0.14867 -0.14842 RFO step: Lambda0=2.966747172D-07 Lambda=-5.14208746D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065838 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62512 -0.00005 0.00000 0.00032 0.00032 2.62543 R3 2.62546 0.00005 0.00000 -0.00008 -0.00008 2.62538 R4 5.24776 0.00000 0.00000 -0.00017 -0.00017 5.24759 R5 5.24681 0.00002 0.00000 0.00097 0.00097 5.24778 R6 2.02997 0.00003 0.00000 0.00012 0.00012 2.03008 R7 2.03331 0.00000 0.00000 0.00005 0.00005 2.03336 R8 3.81967 0.00008 0.00000 -0.00215 -0.00215 3.81752 R9 4.52136 -0.00001 0.00000 -0.00089 -0.00089 4.52048 R10 5.24769 0.00004 0.00000 -0.00001 -0.00001 5.24767 R11 4.52251 -0.00006 0.00000 -0.00296 -0.00296 4.51955 R12 2.03010 -0.00004 0.00000 -0.00013 -0.00013 2.02996 R13 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R14 3.81796 -0.00011 0.00000 -0.00026 -0.00026 3.81769 R15 4.52089 -0.00001 0.00000 -0.00040 -0.00040 4.52049 R16 5.24746 -0.00004 0.00000 0.00008 0.00008 5.24754 R17 4.52009 0.00004 0.00000 0.00103 0.00103 4.52112 R18 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R19 2.62549 0.00006 0.00000 -0.00009 -0.00009 2.62540 R20 2.62509 -0.00006 0.00000 0.00032 0.00032 2.62541 R21 2.03016 -0.00004 0.00000 -0.00015 -0.00015 2.03001 R22 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R23 2.02994 0.00002 0.00000 0.00004 0.00004 2.02998 R24 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 A1 2.06299 -0.00003 0.00000 -0.00024 -0.00024 2.06275 A2 2.06276 0.00001 0.00000 0.00004 0.00004 2.06280 A3 2.10309 0.00001 0.00000 0.00012 0.00012 2.10321 A4 2.07474 0.00000 0.00000 0.00016 0.00016 2.07490 A5 2.07724 0.00000 0.00000 -0.00019 -0.00019 2.07705 A6 1.98659 0.00001 0.00000 -0.00012 -0.00012 1.98647 A7 2.07467 0.00001 0.00000 0.00004 0.00004 2.07470 A8 2.07713 -0.00001 0.00000 -0.00020 -0.00020 2.07693 A9 1.98664 -0.00002 0.00000 -0.00022 -0.00022 1.98642 A10 2.06281 0.00000 0.00000 -0.00004 -0.00004 2.06277 A11 2.06293 -0.00002 0.00000 -0.00016 -0.00016 2.06277 A12 2.10309 0.00002 0.00000 0.00014 0.00014 2.10323 A13 2.07453 0.00001 0.00000 0.00025 0.00025 2.07479 A14 2.07707 -0.00001 0.00000 -0.00008 -0.00008 2.07698 A15 1.98652 -0.00001 0.00000 0.00000 0.00000 1.98652 A16 2.07489 0.00000 0.00000 -0.00028 -0.00028 2.07462 A17 2.07741 -0.00002 0.00000 -0.00057 -0.00057 2.07683 A18 1.98679 0.00000 0.00000 -0.00036 -0.00036 1.98643 D1 -2.87133 -0.00003 0.00000 0.00017 0.00017 -2.87115 D2 -0.31539 0.00000 0.00000 -0.00014 -0.00014 -0.31553 D3 0.62462 -0.00004 0.00000 0.00040 0.00040 0.62502 D4 -3.10262 0.00000 0.00000 0.00008 0.00008 -3.10254 D5 2.87154 -0.00004 0.00000 -0.00098 -0.00098 2.87056 D6 0.31584 0.00000 0.00000 -0.00021 -0.00021 0.31563 D7 -0.62437 -0.00005 0.00000 -0.00126 -0.00126 -0.62563 D8 3.10312 -0.00001 0.00000 -0.00049 -0.00049 3.10263 D9 2.87094 -0.00002 0.00000 0.00005 0.00005 2.87099 D10 0.31584 0.00000 0.00000 -0.00026 -0.00026 0.31559 D11 -0.62499 -0.00002 0.00000 -0.00019 -0.00019 -0.62517 D12 3.10311 0.00000 0.00000 -0.00049 -0.00049 3.10261 D13 -2.87198 0.00001 0.00000 0.00148 0.00148 -2.87050 D14 -0.31503 -0.00001 0.00000 -0.00086 -0.00086 -0.31589 D15 0.62397 0.00000 0.00000 0.00169 0.00169 0.62566 D16 -3.10227 -0.00002 0.00000 -0.00065 -0.00065 -3.10292 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001958 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-1.087938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268092 0.900433 -0.434729 2 1 0 0.268946 -0.148830 -0.672439 3 6 0 -0.953843 1.520130 -0.204378 4 1 0 -1.001801 2.593268 -0.216116 5 6 0 1.446208 1.468060 0.034284 6 1 0 1.541587 2.538026 0.036192 7 1 0 -1.854510 1.041176 -0.546717 8 1 0 2.375160 0.949371 -0.126235 9 6 0 0.021512 1.874249 2.263257 10 1 0 0.020931 2.923498 2.501029 11 6 0 1.243259 1.254233 2.032894 12 1 0 1.290827 0.181115 2.044746 13 6 0 -1.156783 1.306984 1.794212 14 1 0 -1.252402 0.237030 1.792323 15 1 0 2.144004 1.732939 2.375345 16 1 0 -2.085565 1.825884 1.955038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389320 2.121254 0.000000 4 H 2.127466 3.056489 1.074273 0.000000 5 C 1.389291 2.121257 2.412450 2.705835 0.000000 6 H 2.127267 3.056300 2.705763 2.556469 1.074211 7 H 2.130208 2.437413 1.076008 1.801498 3.378539 8 H 2.130094 2.437319 3.378481 3.756906 1.075991 9 C 2.878931 3.573847 2.676927 2.776949 2.676391 10 H 3.573871 4.423981 3.199821 2.921971 3.199148 11 C 2.676805 3.199484 3.146958 3.448385 2.020236 12 H 2.776905 2.921677 3.448197 4.023198 2.392139 13 C 2.676514 3.199447 2.020143 2.391645 3.146244 14 H 2.777006 2.922060 2.392132 3.106201 3.447989 15 H 3.479745 4.043004 4.036943 4.165564 2.457162 16 H 3.479532 4.043124 2.457103 2.545061 4.036181 6 7 8 9 10 6 H 0.000000 7 H 3.756835 0.000000 8 H 1.801403 4.251510 0.000000 9 C 2.776876 3.479859 3.479185 0.000000 10 H 2.921713 4.043410 4.042535 1.075853 0.000000 11 C 2.392476 4.036825 2.456823 1.389299 2.121246 12 H 3.106799 4.165156 2.545418 2.127348 3.056386 13 C 3.447796 2.457116 4.036164 1.389307 2.121254 14 H 4.023052 2.545642 4.165033 2.127234 3.056264 15 H 2.546116 5.000509 2.631599 2.130141 2.437348 16 H 4.164775 2.632095 4.999804 2.130050 2.437250 11 12 13 14 15 11 C 0.000000 12 H 1.074237 0.000000 13 C 2.412458 2.705760 0.000000 14 H 2.705716 2.556336 1.074220 0.000000 15 H 1.075998 1.801489 3.378512 3.756757 0.000000 16 H 3.378449 3.756772 1.075992 1.801414 4.251417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412457 -0.004159 0.277575 2 1 0 -1.804371 -0.005504 1.279504 3 6 0 -0.980634 1.203501 -0.256557 4 1 0 -0.826367 1.276182 -1.317208 5 6 0 -0.973225 -1.208937 -0.256946 6 1 0 -0.819123 -1.280276 -1.317650 7 1 0 -1.307228 2.121996 0.198961 8 1 0 -1.294294 -2.129494 0.198296 9 6 0 1.412431 0.004028 -0.277568 10 1 0 1.804380 0.005096 -1.279484 11 6 0 0.980566 -1.203451 0.256884 12 1 0 0.826450 -1.275754 1.317547 13 6 0 0.973239 1.208996 0.256599 14 1 0 0.819180 1.280572 1.317301 15 1 0 1.307227 -2.122039 -0.198374 16 1 0 1.294626 2.129359 -0.198813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904866 4.0342371 2.4717309 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 231.7619862859 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) = -231.619322381 A.U. after 13 cycles Convg = 0.4706D-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 -0.000020233 0.000007528 0.000006491 2 1 -0.000000662 0.000001216 0.000001730 3 6 0.000032702 0.000036020 0.000035905 4 1 0.000018443 -0.000024042 -0.000037656 5 6 0.000014262 -0.000038814 -0.000060008 6 1 -0.000004414 0.000024650 0.000035593 7 1 0.000009631 0.000002583 0.000009578 8 1 0.000007083 -0.000000520 -0.000006202 9 6 0.000004342 0.000006320 -0.000010410 10 1 0.000003648 0.000000588 -0.000001198 11 6 -0.000052393 0.000030221 -0.000003772 12 1 -0.000002238 -0.000002221 -0.000002738 13 6 0.000001524 -0.000020226 0.000081644 14 1 -0.000003223 -0.000021404 -0.000016420 15 1 0.000002050 -0.000003020 -0.000010619 16 1 -0.000010521 0.000001122 -0.000021915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081644 RMS 0.000023450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053837 RMS 0.000021588 Search for a saddle point. Step number 18 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.10253 0.01079 0.01120 0.01258 0.01689 Eigenvalues --- 0.01744 0.02424 0.02647 0.03046 0.03524 Eigenvalues --- 0.04046 0.05211 0.05564 0.06946 0.09420 Eigenvalues --- 0.09439 0.10635 0.12296 0.12331 0.12521 Eigenvalues --- 0.12719 0.13334 0.13523 0.15684 0.17325 Eigenvalues --- 0.19814 0.19962 0.29198 0.29304 0.37517 Eigenvalues --- 0.38342 0.39170 0.39212 0.39471 0.40273 Eigenvalues --- 0.40338 0.40370 0.40397 0.46328 0.48483 Eigenvalues --- 0.53021 0.555231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R19 1 0.58819 -0.52863 -0.17526 0.17193 0.16965 R2 D3 D1 D5 D13 1 -0.16830 -0.16479 -0.16458 -0.14795 -0.14607 RFO step: Lambda0=1.076485694D-08 Lambda=-2.21908182D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036452 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62543 -0.00003 0.00000 -0.00011 -0.00011 2.62532 R3 2.62538 0.00000 0.00000 0.00000 0.00000 2.62538 R4 5.24759 -0.00003 0.00000 -0.00013 -0.00013 5.24746 R5 5.24778 0.00001 0.00000 -0.00014 -0.00014 5.24764 R6 2.03008 -0.00004 0.00000 -0.00007 -0.00007 2.03001 R7 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R8 3.81752 -0.00001 0.00000 0.00037 0.00037 3.81788 R9 4.52048 0.00000 0.00000 0.00013 0.00013 4.52060 R10 5.24767 -0.00005 0.00000 -0.00033 -0.00033 5.24734 R11 4.51955 0.00005 0.00000 0.00105 0.00105 4.52060 R12 2.02996 0.00003 0.00000 0.00007 0.00007 2.03004 R13 2.03333 0.00001 0.00000 0.00001 0.00001 2.03334 R14 3.81769 0.00003 0.00000 0.00005 0.00005 3.81774 R15 4.52049 0.00001 0.00000 0.00001 0.00001 4.52049 R16 5.24754 0.00004 0.00000 0.00015 0.00015 5.24768 R17 4.52112 -0.00004 0.00000 -0.00065 -0.00065 4.52048 R18 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R19 2.62540 -0.00004 0.00000 -0.00003 -0.00003 2.62537 R20 2.62541 0.00001 0.00000 -0.00008 -0.00008 2.62532 R21 2.03001 0.00000 0.00000 0.00002 0.00002 2.03004 R22 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R23 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R24 2.03333 0.00001 0.00000 0.00001 0.00001 2.03334 A1 2.06275 0.00001 0.00000 0.00009 0.00009 2.06285 A2 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 A3 2.10321 -0.00002 0.00000 -0.00010 -0.00010 2.10311 A4 2.07490 -0.00001 0.00000 -0.00017 -0.00017 2.07473 A5 2.07705 0.00000 0.00000 0.00004 0.00004 2.07709 A6 1.98647 0.00000 0.00000 0.00001 0.00001 1.98648 A7 2.07470 -0.00001 0.00000 0.00001 0.00001 2.07472 A8 2.07693 0.00001 0.00000 0.00010 0.00010 2.07703 A9 1.98642 0.00001 0.00000 0.00007 0.00007 1.98649 A10 2.06277 0.00001 0.00000 0.00007 0.00007 2.06284 A11 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A12 2.10323 -0.00003 0.00000 -0.00014 -0.00014 2.10310 A13 2.07479 0.00000 0.00000 -0.00007 -0.00007 2.07472 A14 2.07698 0.00001 0.00000 0.00008 0.00008 2.07706 A15 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A16 2.07462 0.00001 0.00000 0.00017 0.00017 2.07478 A17 2.07683 0.00002 0.00000 0.00026 0.00026 2.07709 A18 1.98643 -0.00001 0.00000 0.00004 0.00004 1.98647 D1 -2.87115 0.00003 0.00000 0.00019 0.00019 -2.87096 D2 -0.31553 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D3 0.62502 0.00004 0.00000 0.00018 0.00018 0.62520 D4 -3.10254 0.00001 0.00000 -0.00004 -0.00004 -3.10258 D5 2.87056 0.00003 0.00000 0.00036 0.00036 2.87092 D6 0.31563 0.00001 0.00000 0.00000 0.00000 0.31563 D7 -0.62563 0.00003 0.00000 0.00039 0.00039 -0.62524 D8 3.10263 0.00001 0.00000 0.00003 0.00003 3.10266 D9 2.87099 -0.00001 0.00000 -0.00005 -0.00005 2.87094 D10 0.31559 0.00000 0.00000 0.00005 0.00005 0.31564 D11 -0.62517 -0.00002 0.00000 -0.00006 -0.00006 -0.62523 D12 3.10261 -0.00001 0.00000 0.00004 0.00004 3.10265 D13 -2.87050 -0.00003 0.00000 -0.00050 -0.00050 -2.87100 D14 -0.31589 0.00001 0.00000 0.00037 0.00037 -0.31552 D15 0.62566 -0.00002 0.00000 -0.00049 -0.00049 0.62518 D16 -3.10292 0.00002 0.00000 0.00039 0.00039 -3.10253 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001135 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-1.055698D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.7769 -DE/DX = 0.0 ! ! R5 R(1,14) 2.777 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R7 R(3,7) 1.076 -DE/DX = 0.0 ! ! R8 R(3,13) 2.0201 -DE/DX = 0.0 ! ! R9 R(3,14) 2.3921 -DE/DX = 0.0 ! ! R10 R(4,9) 2.7769 -DE/DX = -0.0001 ! ! R11 R(4,13) 2.3916 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.0742 -DE/DX = 0.0 ! ! R13 R(5,8) 1.076 -DE/DX = 0.0 ! ! R14 R(5,11) 2.0202 -DE/DX = 0.0 ! ! R15 R(5,12) 2.3921 -DE/DX = 0.0 ! ! R16 R(6,9) 2.7769 -DE/DX = 0.0 ! ! R17 R(6,11) 2.3925 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R20 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R22 R(11,15) 1.076 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0742 -DE/DX = 0.0 ! ! R24 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.187 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1897 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5052 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8831 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0062 -DE/DX = 0.0 ! ! A6 A(4,3,7) 113.8163 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.8718 -DE/DX = 0.0 ! ! A8 A(1,5,8) 118.9992 -DE/DX = 0.0 ! ! A9 A(6,5,8) 113.8135 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.188 -DE/DX = 0.0 ! ! A11 A(10,9,13) 118.1881 -DE/DX = 0.0 ! ! A12 A(11,9,13) 120.5063 -DE/DX = 0.0 ! ! A13 A(9,11,12) 118.8766 -DE/DX = 0.0 ! ! A14 A(9,11,15) 119.0024 -DE/DX = 0.0 ! ! A15 A(12,11,15) 113.8192 -DE/DX = 0.0 ! ! A16 A(9,13,14) 118.8667 -DE/DX = 0.0 ! ! A17 A(9,13,16) 118.9938 -DE/DX = 0.0 ! ! A18 A(14,13,16) 113.8138 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.505 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -18.0787 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 35.8112 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -177.7625 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 164.4709 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 18.0843 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -35.8458 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 177.7675 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 164.4955 -DE/DX = 0.0 ! ! D10 D(10,9,11,15) 18.0819 -DE/DX = 0.0 ! ! D11 D(13,9,11,12) -35.8198 -DE/DX = 0.0 ! ! D12 D(13,9,11,15) 177.7666 -DE/DX = 0.0 ! ! D13 D(10,9,13,14) -164.4674 -DE/DX = 0.0 ! ! D14 D(10,9,13,16) -18.0993 -DE/DX = 0.0 ! ! D15 D(11,9,13,14) 35.8479 -DE/DX = 0.0 ! ! D16 D(11,9,13,16) -177.784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268092 0.900433 -0.434729 2 1 0 0.268946 -0.148830 -0.672439 3 6 0 -0.953843 1.520130 -0.204378 4 1 0 -1.001801 2.593268 -0.216116 5 6 0 1.446208 1.468060 0.034284 6 1 0 1.541587 2.538026 0.036192 7 1 0 -1.854510 1.041176 -0.546717 8 1 0 2.375160 0.949371 -0.126235 9 6 0 0.021512 1.874249 2.263257 10 1 0 0.020931 2.923498 2.501029 11 6 0 1.243259 1.254233 2.032894 12 1 0 1.290827 0.181115 2.044746 13 6 0 -1.156783 1.306984 1.794212 14 1 0 -1.252402 0.237030 1.792323 15 1 0 2.144004 1.732939 2.375345 16 1 0 -2.085565 1.825884 1.955038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389320 2.121254 0.000000 4 H 2.127466 3.056489 1.074273 0.000000 5 C 1.389291 2.121257 2.412450 2.705835 0.000000 6 H 2.127267 3.056300 2.705763 2.556469 1.074211 7 H 2.130208 2.437413 1.076008 1.801498 3.378539 8 H 2.130094 2.437319 3.378481 3.756906 1.075991 9 C 2.878931 3.573847 2.676927 2.776949 2.676391 10 H 3.573871 4.423981 3.199821 2.921971 3.199148 11 C 2.676805 3.199484 3.146958 3.448385 2.020236 12 H 2.776905 2.921677 3.448197 4.023198 2.392139 13 C 2.676514 3.199447 2.020143 2.391645 3.146244 14 H 2.777006 2.922060 2.392132 3.106201 3.447989 15 H 3.479745 4.043004 4.036943 4.165564 2.457162 16 H 3.479532 4.043124 2.457103 2.545061 4.036181 6 7 8 9 10 6 H 0.000000 7 H 3.756835 0.000000 8 H 1.801403 4.251510 0.000000 9 C 2.776876 3.479859 3.479185 0.000000 10 H 2.921713 4.043410 4.042535 1.075853 0.000000 11 C 2.392476 4.036825 2.456823 1.389299 2.121246 12 H 3.106799 4.165156 2.545418 2.127348 3.056386 13 C 3.447796 2.457116 4.036164 1.389307 2.121254 14 H 4.023052 2.545642 4.165033 2.127234 3.056264 15 H 2.546116 5.000509 2.631599 2.130141 2.437348 16 H 4.164775 2.632095 4.999804 2.130050 2.437250 11 12 13 14 15 11 C 0.000000 12 H 1.074237 0.000000 13 C 2.412458 2.705760 0.000000 14 H 2.705716 2.556336 1.074220 0.000000 15 H 1.075998 1.801489 3.378512 3.756757 0.000000 16 H 3.378449 3.756772 1.075992 1.801414 4.251417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412457 -0.004159 0.277575 2 1 0 -1.804371 -0.005504 1.279504 3 6 0 -0.980634 1.203501 -0.256557 4 1 0 -0.826367 1.276182 -1.317208 5 6 0 -0.973225 -1.208937 -0.256946 6 1 0 -0.819123 -1.280276 -1.317650 7 1 0 -1.307228 2.121996 0.198961 8 1 0 -1.294294 -2.129494 0.198296 9 6 0 1.412431 0.004028 -0.277568 10 1 0 1.804380 0.005096 -1.279484 11 6 0 0.980566 -1.203451 0.256884 12 1 0 0.826450 -1.275754 1.317547 13 6 0 0.973239 1.208996 0.256599 14 1 0 0.819180 1.280572 1.317301 15 1 0 1.307227 -2.122039 -0.198374 16 1 0 1.294626 2.129359 -0.198813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904866 4.0342371 2.4717309 ********************************************************************** 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 -11.17001 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03223 -0.95525 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65469 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33718 -0.28101 Alpha virt. eigenvalues -- 0.14409 0.20685 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34115 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57306 0.57355 0.87999 0.88842 0.89373 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12133 1.14700 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29576 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45967 1.48844 1.61268 1.62727 1.67688 Alpha virt. eigenvalues -- 1.77727 1.95857 2.00062 2.28244 2.30814 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303784 0.407695 0.438423 -0.049700 0.438466 -0.049725 2 H 0.407695 0.468745 -0.042388 0.002273 -0.042381 0.002275 3 C 0.438423 -0.042388 5.373160 0.397070 -0.112828 0.000551 4 H -0.049700 0.002273 0.397070 0.474390 0.000559 0.001853 5 C 0.438466 -0.042381 -0.112828 0.000559 5.373235 0.397085 6 H -0.049725 0.002275 0.000551 0.001853 0.397085 0.474395 7 H -0.044477 -0.002378 0.387637 -0.024077 0.003384 -0.000042 8 H -0.044488 -0.002381 0.003386 -0.000042 0.387632 -0.024084 9 C -0.052690 0.000010 -0.055796 -0.006390 -0.055872 -0.006392 10 H 0.000010 0.000004 0.000218 0.000398 0.000216 0.000398 11 C -0.055809 0.000218 -0.018424 0.000461 0.093308 -0.020993 12 H -0.006389 0.000398 0.000460 -0.000005 -0.021017 0.000958 13 C -0.055868 0.000217 0.093326 -0.021047 -0.018462 0.000460 14 H -0.006392 0.000398 -0.021017 0.000960 0.000461 -0.000005 15 H 0.001084 -0.000016 0.000187 -0.000011 -0.010543 -0.000561 16 H 0.001085 -0.000016 -0.010552 -0.000565 0.000187 -0.000011 7 8 9 10 11 12 1 C -0.044477 -0.044488 -0.052690 0.000010 -0.055809 -0.006389 2 H -0.002378 -0.002381 0.000010 0.000004 0.000218 0.000398 3 C 0.387637 0.003386 -0.055796 0.000218 -0.018424 0.000460 4 H -0.024077 -0.000042 -0.006390 0.000398 0.000461 -0.000005 5 C 0.003384 0.387632 -0.055872 0.000216 0.093308 -0.021017 6 H -0.000042 -0.024084 -0.006392 0.000398 -0.020993 0.000958 7 H 0.471752 -0.000062 0.001084 -0.000016 0.000187 -0.000011 8 H -0.000062 0.471783 0.001085 -0.000016 -0.010560 -0.000563 9 C 0.001084 0.001085 5.303799 0.407694 0.438435 -0.049716 10 H -0.000016 -0.000016 0.407694 0.468761 -0.042389 0.002274 11 C 0.000187 -0.010560 0.438435 -0.042389 5.373160 0.397077 12 H -0.000011 -0.000563 -0.049716 0.002274 0.397077 0.474382 13 C -0.010547 0.000187 0.438432 -0.042387 -0.112826 0.000556 14 H -0.000564 -0.000011 -0.049732 0.002275 0.000552 0.001854 15 H 0.000000 -0.000293 -0.044484 -0.002379 0.387635 -0.024076 16 H -0.000292 0.000000 -0.044493 -0.002382 0.003387 -0.000042 13 14 15 16 1 C -0.055868 -0.006392 0.001084 0.001085 2 H 0.000217 0.000398 -0.000016 -0.000016 3 C 0.093326 -0.021017 0.000187 -0.010552 4 H -0.021047 0.000960 -0.000011 -0.000565 5 C -0.018462 0.000461 -0.010543 0.000187 6 H 0.000460 -0.000005 -0.000561 -0.000011 7 H -0.010547 -0.000564 0.000000 -0.000292 8 H 0.000187 -0.000011 -0.000293 0.000000 9 C 0.438432 -0.049732 -0.044484 -0.044493 10 H -0.042387 0.002275 -0.002379 -0.002382 11 C -0.112826 0.000552 0.387635 0.003387 12 H 0.000556 0.001854 -0.024076 -0.000042 13 C 5.373323 0.397082 0.003385 0.387642 14 H 0.397082 0.474425 -0.000042 -0.024084 15 H 0.003385 -0.000042 0.471750 -0.000062 16 H 0.387642 -0.024084 -0.000062 0.471802 Mulliken atomic charges: 1 1 C -0.225009 2 H 0.207328 3 C -0.433416 4 H 0.223871 5 C -0.433430 6 H 0.223837 7 H 0.218419 8 H 0.218425 9 C -0.224974 10 H 0.207320 11 C -0.433418 12 H 0.223859 13 C -0.433474 14 H 0.223838 15 H 0.218427 16 H 0.218395 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017681 3 C 0.008874 5 C 0.008832 9 C -0.017653 11 C 0.008868 13 C 0.008759 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3741 YY= -35.6422 ZZ= -36.8773 XY= -0.0271 XZ= -2.0256 YZ= -0.0067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3223 ZZ= 2.0872 XY= -0.0271 XZ= -2.0256 YZ= -0.0067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= -0.0025 ZZZ= 0.0002 XYY= 0.0008 XXY= -0.0005 XXZ= 0.0003 XZZ= 0.0002 YZZ= -0.0003 YYZ= -0.0001 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5989 YYYY= -308.2508 ZZZZ= -86.4918 XXXY= -0.1847 XXXZ= -13.2381 YYYX= -0.0617 YYYZ= -0.0361 ZZZX= -2.6530 ZZZY= -0.0092 XXYY= -111.4757 XXZZ= -73.4566 YYZZ= -68.8259 XXYZ= -0.0125 YYXZ= -4.0252 ZZXY= -0.0039 N-N= 2.317619862859D+02 E-N=-1.001864715685D+03 KE= 2.312266795750D+02 1|1|UNPC-CH-LAPTOP-10|FTS|RHF|3-21G|C6H10|CSY07|15-Feb-2010|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Require d||0,1|C,0.2680920746,0.9004333183,-0.4347287074|H,0.2689457207,-0.148 8296214,-0.6724390496|C,-0.9538426965,1.520130152,-0.2043779443|H,-1.0 018012237,2.5932679989,-0.2161163279|C,1.4462076864,1.4680595174,0.034 2837796|H,1.5415867108,2.5380262057,0.0361921827|H,-1.8545095745,1.041 1762561,-0.5467165607|H,2.3751599489,0.9493712862,-0.126234934|C,0.021 5123948,1.8742494643,2.2632565603|H,0.0209305204,2.9234980768,2.501029 3405|C,1.2432593895,1.2542334649,2.0328939129|H,1.2908265967,0.1811154 058,2.0447460545|C,-1.1567826593,1.3069838205,1.7942115992|H,-1.252401 5187,0.2370299978,1.7923229638|H,2.1440036264,1.732939205,2.3753448066 |H,-2.0855653765,1.8258835217,1.9550375938||Version=IA32W-G09RevA.02|S tate=1-A|HF=-231.6193224|RMSD=4.706e-009|RMSF=2.345e-005|Dipole=0.0001 711,0.0000114,0.0001253|Quadrupole=2.4004313,1.8740409,-4.2744722,-0.0 733778,0.6843254,0.6038225|PG=C01 [X(C6H10)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 2 minutes 43.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 13:34:13 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\csy07\Desktop\mod 3\cope b\b.chk Charge = 0 Multiplicity = 1 C,0,0.2680920746,0.9004333183,-0.4347287074 H,0,0.2689457207,-0.1488296214,-0.6724390496 C,0,-0.9538426965,1.520130152,-0.2043779443 H,0,-1.0018012237,2.5932679989,-0.2161163279 C,0,1.4462076864,1.4680595174,0.0342837796 H,0,1.5415867108,2.5380262057,0.0361921827 H,0,-1.8545095745,1.0411762561,-0.5467165607 H,0,2.3751599489,0.9493712862,-0.126234934 C,0,0.0215123948,1.8742494643,2.2632565603 H,0,0.0209305204,2.9234980768,2.5010293405 C,0,1.2432593895,1.2542334649,2.0328939129 H,0,1.2908265967,0.1811154058,2.0447460545 C,0,-1.1567826593,1.3069838205,1.7942115992 H,0,-1.2524015187,0.2370299978,1.7923229638 H,0,2.1440036264,1.732939205,2.3753448066 H,0,-2.0855653765,1.8258835217,1.9550375938 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.7769 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.777 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.0201 calculate D2E/DX2 analytically ! ! R9 R(3,14) 2.3921 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.7769 calculate D2E/DX2 analytically ! ! R11 R(4,13) 2.3916 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.076 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.0202 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.3921 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.7769 calculate D2E/DX2 analytically ! ! R17 R(6,11) 2.3925 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R22 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.187 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1897 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.5052 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8831 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 119.0062 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 113.8163 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.8718 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 118.9992 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 113.8135 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.188 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 118.1881 calculate D2E/DX2 analytically ! ! A12 A(11,9,13) 120.5063 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 118.8766 calculate D2E/DX2 analytically ! ! A14 A(9,11,15) 119.0024 calculate D2E/DX2 analytically ! ! A15 A(12,11,15) 113.8192 calculate D2E/DX2 analytically ! ! A16 A(9,13,14) 118.8667 calculate D2E/DX2 analytically ! ! A17 A(9,13,16) 118.9938 calculate D2E/DX2 analytically ! ! A18 A(14,13,16) 113.8138 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.505 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -18.0787 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 35.8112 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -177.7625 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 164.4709 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) 18.0843 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -35.8458 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,8) 177.7675 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 164.4955 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,15) 18.0819 calculate D2E/DX2 analytically ! ! D11 D(13,9,11,12) -35.8198 calculate D2E/DX2 analytically ! ! D12 D(13,9,11,15) 177.7666 calculate D2E/DX2 analytically ! ! D13 D(10,9,13,14) -164.4674 calculate D2E/DX2 analytically ! ! D14 D(10,9,13,16) -18.0993 calculate D2E/DX2 analytically ! ! D15 D(11,9,13,14) 35.8479 calculate D2E/DX2 analytically ! ! D16 D(11,9,13,16) -177.784 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 0.268092 0.900433 -0.434729 2 1 0 0.268946 -0.148830 -0.672439 3 6 0 -0.953843 1.520130 -0.204378 4 1 0 -1.001801 2.593268 -0.216116 5 6 0 1.446208 1.468060 0.034284 6 1 0 1.541587 2.538026 0.036192 7 1 0 -1.854510 1.041176 -0.546717 8 1 0 2.375160 0.949371 -0.126235 9 6 0 0.021512 1.874249 2.263257 10 1 0 0.020931 2.923498 2.501029 11 6 0 1.243259 1.254233 2.032894 12 1 0 1.290827 0.181115 2.044746 13 6 0 -1.156783 1.306984 1.794212 14 1 0 -1.252402 0.237030 1.792323 15 1 0 2.144004 1.732939 2.375345 16 1 0 -2.085565 1.825884 1.955038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389320 2.121254 0.000000 4 H 2.127466 3.056489 1.074273 0.000000 5 C 1.389291 2.121257 2.412450 2.705835 0.000000 6 H 2.127267 3.056300 2.705763 2.556469 1.074211 7 H 2.130208 2.437413 1.076008 1.801498 3.378539 8 H 2.130094 2.437319 3.378481 3.756906 1.075991 9 C 2.878931 3.573847 2.676927 2.776949 2.676391 10 H 3.573871 4.423981 3.199821 2.921971 3.199148 11 C 2.676805 3.199484 3.146958 3.448385 2.020236 12 H 2.776905 2.921677 3.448197 4.023198 2.392139 13 C 2.676514 3.199447 2.020143 2.391645 3.146244 14 H 2.777006 2.922060 2.392132 3.106201 3.447989 15 H 3.479745 4.043004 4.036943 4.165564 2.457162 16 H 3.479532 4.043124 2.457103 2.545061 4.036181 6 7 8 9 10 6 H 0.000000 7 H 3.756835 0.000000 8 H 1.801403 4.251510 0.000000 9 C 2.776876 3.479859 3.479185 0.000000 10 H 2.921713 4.043410 4.042535 1.075853 0.000000 11 C 2.392476 4.036825 2.456823 1.389299 2.121246 12 H 3.106799 4.165156 2.545418 2.127348 3.056386 13 C 3.447796 2.457116 4.036164 1.389307 2.121254 14 H 4.023052 2.545642 4.165033 2.127234 3.056264 15 H 2.546116 5.000509 2.631599 2.130141 2.437348 16 H 4.164775 2.632095 4.999804 2.130050 2.437250 11 12 13 14 15 11 C 0.000000 12 H 1.074237 0.000000 13 C 2.412458 2.705760 0.000000 14 H 2.705716 2.556336 1.074220 0.000000 15 H 1.075998 1.801489 3.378512 3.756757 0.000000 16 H 3.378449 3.756772 1.075992 1.801414 4.251417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412457 -0.004159 0.277575 2 1 0 -1.804371 -0.005504 1.279504 3 6 0 -0.980634 1.203501 -0.256557 4 1 0 -0.826367 1.276182 -1.317208 5 6 0 -0.973225 -1.208937 -0.256946 6 1 0 -0.819123 -1.280276 -1.317650 7 1 0 -1.307228 2.121996 0.198961 8 1 0 -1.294294 -2.129494 0.198296 9 6 0 1.412431 0.004028 -0.277568 10 1 0 1.804380 0.005096 -1.279484 11 6 0 0.980566 -1.203451 0.256884 12 1 0 0.826450 -1.275754 1.317547 13 6 0 0.973239 1.208996 0.256599 14 1 0 0.819180 1.280572 1.317301 15 1 0 1.307227 -2.122039 -0.198374 16 1 0 1.294626 2.129359 -0.198813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904866 4.0342371 2.4717309 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 231.7619862859 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:\Documents and Settings\csy07\De sktop\mod 3\cope b\b.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) = -231.619322381 A.U. after 1 cycles Convg = 0.1244D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.09D-05 3.26D-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= 4.65D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.20D-12 6.86D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.02D-13 1.35D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.65D-14 3.35D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.90D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 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 -11.17001 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03223 -0.95525 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65469 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33718 -0.28101 Alpha virt. eigenvalues -- 0.14409 0.20685 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34115 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57306 0.57355 0.87999 0.88842 0.89373 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12133 1.14700 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29576 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45967 1.48844 1.61268 1.62727 1.67688 Alpha virt. eigenvalues -- 1.77727 1.95857 2.00062 2.28244 2.30814 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303784 0.407695 0.438422 -0.049700 0.438466 -0.049725 2 H 0.407695 0.468745 -0.042388 0.002273 -0.042381 0.002275 3 C 0.438422 -0.042388 5.373160 0.397070 -0.112828 0.000551 4 H -0.049700 0.002273 0.397070 0.474390 0.000559 0.001853 5 C 0.438466 -0.042381 -0.112828 0.000559 5.373235 0.397085 6 H -0.049725 0.002275 0.000551 0.001853 0.397085 0.474395 7 H -0.044477 -0.002378 0.387637 -0.024077 0.003384 -0.000042 8 H -0.044488 -0.002381 0.003386 -0.000042 0.387632 -0.024084 9 C -0.052690 0.000010 -0.055796 -0.006390 -0.055872 -0.006392 10 H 0.000010 0.000004 0.000218 0.000398 0.000216 0.000398 11 C -0.055809 0.000218 -0.018424 0.000461 0.093308 -0.020993 12 H -0.006389 0.000398 0.000460 -0.000005 -0.021017 0.000958 13 C -0.055868 0.000217 0.093326 -0.021047 -0.018462 0.000460 14 H -0.006392 0.000398 -0.021017 0.000960 0.000461 -0.000005 15 H 0.001084 -0.000016 0.000187 -0.000011 -0.010543 -0.000561 16 H 0.001085 -0.000016 -0.010552 -0.000565 0.000187 -0.000011 7 8 9 10 11 12 1 C -0.044477 -0.044488 -0.052690 0.000010 -0.055809 -0.006389 2 H -0.002378 -0.002381 0.000010 0.000004 0.000218 0.000398 3 C 0.387637 0.003386 -0.055796 0.000218 -0.018424 0.000460 4 H -0.024077 -0.000042 -0.006390 0.000398 0.000461 -0.000005 5 C 0.003384 0.387632 -0.055872 0.000216 0.093308 -0.021017 6 H -0.000042 -0.024084 -0.006392 0.000398 -0.020993 0.000958 7 H 0.471752 -0.000062 0.001084 -0.000016 0.000187 -0.000011 8 H -0.000062 0.471783 0.001085 -0.000016 -0.010560 -0.000563 9 C 0.001084 0.001085 5.303799 0.407694 0.438435 -0.049716 10 H -0.000016 -0.000016 0.407694 0.468761 -0.042389 0.002274 11 C 0.000187 -0.010560 0.438435 -0.042389 5.373160 0.397077 12 H -0.000011 -0.000563 -0.049716 0.002274 0.397077 0.474382 13 C -0.010547 0.000187 0.438432 -0.042387 -0.112826 0.000556 14 H -0.000564 -0.000011 -0.049732 0.002275 0.000552 0.001854 15 H 0.000000 -0.000293 -0.044484 -0.002379 0.387635 -0.024076 16 H -0.000292 0.000000 -0.044493 -0.002382 0.003387 -0.000042 13 14 15 16 1 C -0.055868 -0.006392 0.001084 0.001085 2 H 0.000217 0.000398 -0.000016 -0.000016 3 C 0.093326 -0.021017 0.000187 -0.010552 4 H -0.021047 0.000960 -0.000011 -0.000565 5 C -0.018462 0.000461 -0.010543 0.000187 6 H 0.000460 -0.000005 -0.000561 -0.000011 7 H -0.010547 -0.000564 0.000000 -0.000292 8 H 0.000187 -0.000011 -0.000293 0.000000 9 C 0.438432 -0.049732 -0.044484 -0.044493 10 H -0.042387 0.002275 -0.002379 -0.002382 11 C -0.112826 0.000552 0.387635 0.003387 12 H 0.000556 0.001854 -0.024076 -0.000042 13 C 5.373323 0.397082 0.003385 0.387642 14 H 0.397082 0.474425 -0.000042 -0.024084 15 H 0.003385 -0.000042 0.471750 -0.000062 16 H 0.387642 -0.024084 -0.000062 0.471802 Mulliken atomic charges: 1 1 C -0.225009 2 H 0.207328 3 C -0.433416 4 H 0.223871 5 C -0.433430 6 H 0.223837 7 H 0.218419 8 H 0.218425 9 C -0.224974 10 H 0.207320 11 C -0.433418 12 H 0.223859 13 C -0.433474 14 H 0.223838 15 H 0.218427 16 H 0.218395 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017681 3 C 0.008875 5 C 0.008832 9 C -0.017653 11 C 0.008868 13 C 0.008759 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212598 2 H 0.027451 3 C 0.084378 4 H -0.009711 5 C 0.084204 6 H -0.009747 7 H 0.018026 8 H 0.018044 9 C -0.212556 10 H 0.027438 11 C 0.084356 12 H -0.009722 13 C 0.084137 14 H -0.009756 15 H 0.018046 16 H 0.018010 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185147 2 H 0.000000 3 C 0.092692 4 H 0.000000 5 C 0.092502 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185118 10 H 0.000000 11 C 0.092680 12 H 0.000000 13 C 0.092391 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3741 YY= -35.6422 ZZ= -36.8773 XY= -0.0271 XZ= -2.0256 YZ= -0.0067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3223 ZZ= 2.0872 XY= -0.0271 XZ= -2.0256 YZ= -0.0067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= -0.0025 ZZZ= 0.0002 XYY= 0.0008 XXY= -0.0005 XXZ= 0.0003 XZZ= 0.0002 YZZ= -0.0003 YYZ= -0.0001 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5989 YYYY= -308.2508 ZZZZ= -86.4918 XXXY= -0.1847 XXXZ= -13.2381 YYYX= -0.0617 YYYZ= -0.0361 ZZZX= -2.6530 ZZZY= -0.0092 XXYY= -111.4757 XXZZ= -73.4566 YYZZ= -68.8259 XXYZ= -0.0125 YYXZ= -4.0252 ZZXY= -0.0039 N-N= 2.317619862859D+02 E-N=-1.001864715731D+03 KE= 2.312266795938D+02 Exact polarizability: 64.165 -0.027 70.937 -5.809 -0.019 49.761 Approx polarizability: 63.876 -0.024 69.185 -7.403 -0.024 45.874 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 --- -817.9901 -3.5516 0.0002 0.0006 0.0008 2.2837 Low frequencies --- 4.1971 209.5652 396.0936 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0536796 2.5580753 0.4527120 Diagonal vibrational hyperpolarizability: -0.0014949 -0.0003823 -0.0028100 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 -- -817.9901 209.5652 396.0936 Red. masses -- 9.8841 2.2188 6.7661 Frc consts -- 3.8966 0.0574 0.6254 IR Inten -- 5.8757 1.5749 0.0000 Raman Activ -- 0.0000 0.0000 16.8761 Depolar (P) -- 0.5409 0.5500 0.3850 Depolar (U) -- 0.7020 0.7096 0.5560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 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 6 -0.43 0.06 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 6 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 7 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.24 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 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 6 -0.43 0.06 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 14 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.15 0.02 -0.01 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.2560 421.9799 497.0088 Red. masses -- 4.3764 1.9980 1.8038 Frc consts -- 0.4532 0.2096 0.2625 IR Inten -- 0.0002 6.3558 0.0000 Raman Activ -- 17.2069 0.0005 3.8808 Depolar (P) -- 0.7500 0.7495 0.5419 Depolar (U) -- 0.8571 0.8568 0.7029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.03 -0.36 -0.08 5 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.03 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.03 0.36 0.08 13 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1069 574.8828 876.1845 Red. masses -- 1.5772 2.6372 1.6028 Frc consts -- 0.2592 0.5135 0.7250 IR Inten -- 1.2941 0.0000 171.6148 Raman Activ -- 0.0000 36.2337 0.0230 Depolar (P) -- 0.7280 0.7495 0.7220 Depolar (U) -- 0.8426 0.8568 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.31 0.00 -0.17 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 0.13 -0.03 0.03 5 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 6 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.13 0.03 0.03 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.34 -0.03 -0.11 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.35 0.00 -0.19 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 14 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.04 0.03 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.38 -0.03 -0.12 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.38 0.03 -0.12 10 11 12 A A A Frequencies -- 876.6266 905.3316 909.6671 Red. masses -- 1.3918 1.1817 1.1448 Frc consts -- 0.6302 0.5706 0.5581 IR Inten -- 0.4061 30.2370 0.0000 Raman Activ -- 9.7278 0.0000 0.7402 Depolar (P) -- 0.7220 0.7480 0.7500 Depolar (U) -- 0.8386 0.8558 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.43 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.19 -0.07 5 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 6 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 7 1 0.32 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 8 1 0.32 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 9 6 0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 0.00 0.03 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 12 1 0.13 -0.05 0.04 -0.18 -0.03 -0.05 0.29 -0.19 0.07 13 6 0.00 -0.03 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 14 1 0.13 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 15 1 -0.29 0.02 -0.15 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 16 1 -0.29 -0.02 -0.15 0.42 -0.02 0.17 0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1019.1810 1087.0919 1097.0884 Red. masses -- 1.2974 1.9478 1.2734 Frc consts -- 0.7940 1.3562 0.9030 IR Inten -- 3.4737 0.0000 38.3466 Raman Activ -- 0.0000 36.5106 0.0000 Depolar (P) -- 0.0892 0.1281 0.1535 Depolar (U) -- 0.1637 0.2271 0.2662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 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 0.24 -0.08 0.05 5 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 6 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 7 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 8 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 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 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 14 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 15 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 16 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4681 1135.3017 1137.3900 Red. masses -- 1.0524 1.7030 1.0262 Frc consts -- 0.7605 1.2932 0.7821 IR Inten -- 0.0000 4.3141 2.7797 Raman Activ -- 3.5613 0.0000 0.0000 Depolar (P) -- 0.7500 0.7348 0.2467 Depolar (U) -- 0.8571 0.8471 0.3958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.02 -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 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 6 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 7 1 0.26 0.16 -0.10 0.31 0.27 -0.09 -0.24 -0.12 0.06 8 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 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 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 15 1 -0.26 -0.16 0.10 0.31 0.27 -0.09 -0.24 -0.12 0.06 16 1 0.26 -0.16 -0.10 0.32 -0.26 -0.10 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9699 1222.0087 1247.4625 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0302 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0065 12.6620 7.7098 Depolar (P) -- 0.6655 0.0868 0.7500 Depolar (U) -- 0.7991 0.1598 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 0.01 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 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 6 1 0.16 0.00 0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 7 1 0.40 0.20 0.00 0.04 0.02 -0.01 0.34 0.07 0.09 8 1 0.40 -0.20 0.00 0.03 -0.02 -0.01 -0.34 0.06 -0.09 9 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 -0.01 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 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 14 1 -0.16 0.00 -0.01 0.43 0.03 0.12 0.33 -0.05 0.05 15 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.07 -0.09 16 1 -0.40 0.20 0.00 -0.03 0.02 0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.2427 1367.8348 1391.4893 Red. masses -- 1.3422 1.4595 1.8714 Frc consts -- 1.2699 1.6089 2.1349 IR Inten -- 6.1985 2.9470 0.0000 Raman Activ -- 0.0001 0.0000 23.8921 Depolar (P) -- 0.7473 0.7335 0.2111 Depolar (U) -- 0.8554 0.8463 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 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 -0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 5 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 6 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 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 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8743 1414.3714 1575.2227 Red. masses -- 1.3657 1.9616 1.4007 Frc consts -- 1.6039 2.3120 2.0478 IR Inten -- 0.0000 1.1704 4.9048 Raman Activ -- 26.1042 0.0002 0.0000 Depolar (P) -- 0.7500 0.7101 0.3587 Depolar (U) -- 0.8571 0.8305 0.5280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 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 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 5 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 6 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 7 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 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 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 15 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9720 1677.6883 1679.4325 Red. masses -- 1.2442 1.4319 1.2230 Frc consts -- 1.8906 2.3745 2.0324 IR Inten -- 0.0000 0.1993 11.5259 Raman Activ -- 18.2957 0.0000 0.0014 Depolar (P) -- 0.7500 0.6540 0.7476 Depolar (U) -- 0.8571 0.7908 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 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 0.34 0.03 -0.07 0.33 0.05 5 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 6 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.32 0.04 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 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 -0.08 0.33 0.05 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 16 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6861 1731.9021 3299.1682 Red. masses -- 1.2184 2.5156 1.0604 Frc consts -- 2.0278 4.4456 6.8005 IR Inten -- 0.0008 0.0000 18.7714 Raman Activ -- 18.7651 3.3103 0.5749 Depolar (P) -- 0.7470 0.7500 0.7358 Depolar (U) -- 0.8552 0.8571 0.8478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 3 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.01 -0.03 0.01 4 1 0.08 -0.33 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.30 5 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 6 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.22 7 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.12 0.36 0.19 8 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.09 -0.28 0.15 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 12 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.22 13 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 14 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.28 15 1 0.06 0.15 -0.32 0.03 0.02 -0.22 -0.10 0.29 0.15 16 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 -0.12 -0.35 0.18 34 35 36 A A A Frequencies -- 3299.6796 3303.9745 3306.0493 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8396 6.8074 IR Inten -- 0.2179 0.0221 42.1707 Raman Activ -- 48.2722 148.7604 0.0693 Depolar (P) -- 0.7487 0.2697 0.4182 Depolar (U) -- 0.8563 0.4249 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 0.02 -0.14 0.00 0.36 0.01 0.00 -0.02 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 -0.30 -0.04 -0.01 0.23 -0.05 -0.02 0.33 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 -0.06 0.01 0.34 -0.04 0.01 0.23 0.06 -0.02 -0.34 7 1 -0.10 0.29 0.15 0.10 -0.29 -0.15 0.11 -0.30 -0.16 8 1 0.12 0.35 -0.18 0.10 0.29 -0.15 -0.11 -0.32 0.17 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 0.14 0.00 -0.36 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 0.35 0.04 0.01 -0.22 -0.06 -0.02 0.34 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.05 -0.01 -0.28 0.04 -0.01 -0.24 0.05 -0.01 -0.33 15 1 0.12 -0.36 -0.19 -0.10 0.28 0.15 0.11 -0.31 -0.16 16 1 -0.09 -0.28 0.15 -0.11 -0.31 0.16 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8696 3319.4578 3372.4828 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0347 7.4692 IR Inten -- 26.5895 0.0015 6.2210 Raman Activ -- 0.0091 320.3601 0.0355 Depolar (P) -- 0.2203 0.1411 0.6123 Depolar (U) -- 0.3610 0.2472 0.7596 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 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 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.35 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.30 0.14 8 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.57 0.21 0.00 -0.52 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 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.0757 3378.5222 3383.0038 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4931 7.4895 7.4994 IR Inten -- 0.0093 0.0082 43.2917 Raman Activ -- 122.0737 95.7715 0.0352 Depolar (P) -- 0.6503 0.7383 0.7294 Depolar (U) -- 0.7881 0.8495 0.8435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 -0.06 0.00 0.15 -0.02 0.00 0.04 0.06 0.00 -0.16 3 6 0.02 -0.03 -0.05 -0.01 0.01 0.03 -0.01 0.02 0.04 4 1 -0.07 -0.03 0.44 0.04 0.02 -0.26 0.05 0.03 -0.35 5 6 0.01 0.02 -0.03 0.02 0.03 -0.05 -0.01 -0.02 0.04 6 1 -0.04 0.02 0.24 -0.07 0.03 0.45 0.06 -0.03 -0.37 7 1 -0.12 0.35 0.17 0.06 -0.19 -0.09 0.09 -0.26 -0.12 8 1 -0.07 -0.20 0.10 -0.12 -0.34 0.16 0.09 0.27 -0.13 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.06 0.00 -0.15 0.02 0.00 -0.05 0.06 0.00 -0.16 11 6 -0.02 0.03 0.05 0.01 -0.01 -0.03 -0.01 0.02 0.04 12 1 0.07 0.03 -0.44 -0.04 -0.02 0.25 0.06 0.03 -0.37 13 6 -0.01 -0.01 0.03 -0.02 -0.03 0.05 -0.01 -0.02 0.04 14 1 0.04 -0.02 -0.21 0.07 -0.03 -0.47 0.06 -0.03 -0.36 15 1 0.12 -0.35 -0.17 -0.06 0.18 0.09 0.09 -0.27 -0.13 16 1 0.06 0.18 -0.09 0.12 0.35 -0.17 0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 393.14812 447.35626 730.15278 X 0.99990 -0.00177 -0.01383 Y 0.00177 1.00000 -0.00005 Z 0.01383 0.00002 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19361 0.11862 Rotational constants (GHZ): 4.59049 4.03424 2.47173 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.1 (Joules/Mol) 95.77225 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.89 603.22 607.13 715.08 (Kelvin) 759.83 827.13 1260.63 1261.27 1302.57 1308.81 1466.37 1564.08 1578.46 1593.40 1633.44 1636.45 1676.13 1758.20 1794.82 1823.28 1968.01 2002.04 2031.37 2034.96 2266.39 2310.63 2413.82 2416.33 2418.13 2491.82 4746.76 4747.50 4753.68 4756.66 4772.23 4775.95 4852.24 4860.29 4860.93 4867.38 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813239D-57 -57.089782 -131.454080 Total V=0 0.129325D+14 13.111682 30.190765 Vib (Bot) 0.216902D-69 -69.663737 -160.406682 Vib (Bot) 1 0.947919D+00 -0.023229 -0.053486 Vib (Bot) 2 0.451268D+00 -0.345565 -0.795693 Vib (Bot) 3 0.419050D+00 -0.377734 -0.869765 Vib (Bot) 4 0.415478D+00 -0.381452 -0.878326 Vib (Bot) 5 0.331561D+00 -0.479436 -1.103942 Vib (Bot) 6 0.303368D+00 -0.518030 -1.192808 Vib (Bot) 7 0.266424D+00 -0.574427 -1.322668 Vib (V=0) 0.344927D+01 0.537727 1.238162 Vib (V=0) 1 0.157170D+01 0.196371 0.452161 Vib (V=0) 2 0.117353D+01 0.069494 0.160017 Vib (V=0) 3 0.115238D+01 0.061597 0.141831 Vib (V=0) 4 0.115009D+01 0.060733 0.139844 Vib (V=0) 5 0.109994D+01 0.041371 0.095259 Vib (V=0) 6 0.108484D+01 0.035364 0.081428 Vib (V=0) 7 0.106655D+01 0.027982 0.064431 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128280D+06 5.108158 11.761969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020221 0.000007528 0.000006492 2 1 -0.000000662 0.000001215 0.000001730 3 6 0.000032695 0.000036021 0.000035917 4 1 0.000018443 -0.000024042 -0.000037658 5 6 0.000014257 -0.000038816 -0.000060021 6 1 -0.000004414 0.000024649 0.000035594 7 1 0.000009632 0.000002583 0.000009577 8 1 0.000007082 -0.000000520 -0.000006201 9 6 0.000004357 0.000006317 -0.000010410 10 1 0.000003647 0.000000590 -0.000001197 11 6 -0.000052398 0.000030221 -0.000003760 12 1 -0.000002239 -0.000002219 -0.000002740 13 6 0.000001517 -0.000020228 0.000081628 14 1 -0.000003222 -0.000021404 -0.000016418 15 1 0.000002049 -0.000003020 -0.000010620 16 1 -0.000010522 0.000001122 -0.000021913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081628 RMS 0.000023450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053836 RMS 0.000021588 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 --- -0.07763 0.01124 0.01356 0.01442 0.01456 Eigenvalues --- 0.01864 0.02169 0.02470 0.03876 0.04171 Eigenvalues --- 0.04980 0.06053 0.06524 0.08925 0.11065 Eigenvalues --- 0.11769 0.11961 0.13372 0.13392 0.15856 Eigenvalues --- 0.15885 0.15984 0.16218 0.17588 0.22334 Eigenvalues --- 0.23798 0.25546 0.30058 0.34527 0.36476 Eigenvalues --- 0.38608 0.39070 0.39323 0.39339 0.39347 Eigenvalues --- 0.39445 0.39588 0.40102 0.44894 0.51239 Eigenvalues --- 0.52785 0.593631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R20 R3 R2 1 0.53101 -0.53078 -0.16048 0.16048 -0.16047 R19 D5 D13 D9 D1 1 0.16045 -0.14020 -0.14019 -0.14014 -0.14012 Angle between quadratic step and forces= 53.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031301 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62543 -0.00003 0.00000 -0.00010 -0.00010 2.62534 R3 2.62538 0.00000 0.00000 -0.00004 -0.00004 2.62534 R4 5.24759 -0.00003 0.00000 -0.00006 -0.00006 5.24753 R5 5.24778 0.00001 0.00000 -0.00025 -0.00025 5.24753 R6 2.03008 -0.00004 0.00000 -0.00006 -0.00006 2.03002 R7 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R8 3.81752 -0.00001 0.00000 0.00055 0.00055 3.81806 R9 4.52048 0.00000 0.00000 0.00022 0.00022 4.52070 R10 5.24767 -0.00005 0.00000 -0.00014 -0.00014 5.24753 R11 4.51955 0.00005 0.00000 0.00115 0.00115 4.52070 R12 2.02996 0.00003 0.00000 0.00006 0.00006 2.03002 R13 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R14 3.81769 0.00003 0.00000 0.00037 0.00037 3.81806 R15 4.52049 0.00001 0.00000 0.00021 0.00021 4.52070 R16 5.24754 0.00004 0.00000 -0.00001 -0.00001 5.24753 R17 4.52112 -0.00004 0.00000 -0.00042 -0.00042 4.52070 R18 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R19 2.62540 -0.00004 0.00000 -0.00006 -0.00006 2.62534 R20 2.62541 0.00001 0.00000 -0.00007 -0.00007 2.62534 R21 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R22 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R23 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R24 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 A1 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A2 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A3 2.10321 -0.00002 0.00000 -0.00007 -0.00007 2.10314 A4 2.07490 -0.00001 0.00000 -0.00016 -0.00016 2.07474 A5 2.07705 0.00000 0.00000 0.00003 0.00003 2.07707 A6 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A7 2.07470 -0.00001 0.00000 0.00004 0.00004 2.07474 A8 2.07693 0.00001 0.00000 0.00015 0.00015 2.07707 A9 1.98642 0.00001 0.00000 0.00009 0.00009 1.98651 A10 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A11 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A12 2.10323 -0.00003 0.00000 -0.00009 -0.00009 2.10314 A13 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A14 2.07698 0.00001 0.00000 0.00009 0.00009 2.07707 A15 1.98652 -0.00001 0.00000 -0.00001 -0.00001 1.98651 A16 2.07462 0.00001 0.00000 0.00013 0.00013 2.07474 A17 2.07683 0.00002 0.00000 0.00024 0.00024 2.07707 A18 1.98643 -0.00001 0.00000 0.00009 0.00009 1.98651 D1 -2.87115 0.00003 0.00000 0.00012 0.00012 -2.87103 D2 -0.31553 0.00000 0.00000 -0.00003 -0.00003 -0.31556 D3 0.62502 0.00004 0.00000 0.00001 0.00001 0.62503 D4 -3.10254 0.00001 0.00000 -0.00014 -0.00014 -3.10268 D5 2.87056 0.00003 0.00000 0.00048 0.00048 2.87103 D6 0.31563 0.00001 0.00000 -0.00007 -0.00007 0.31556 D7 -0.62563 0.00003 0.00000 0.00060 0.00060 -0.62503 D8 3.10263 0.00001 0.00000 0.00005 0.00005 3.10268 D9 2.87099 -0.00001 0.00000 0.00005 0.00005 2.87103 D10 0.31559 0.00000 0.00000 -0.00002 -0.00002 0.31556 D11 -0.62517 -0.00002 0.00000 0.00014 0.00014 -0.62503 D12 3.10261 -0.00001 0.00000 0.00007 0.00007 3.10268 D13 -2.87050 -0.00003 0.00000 -0.00054 -0.00054 -2.87103 D14 -0.31589 0.00001 0.00000 0.00033 0.00033 -0.31556 D15 0.62566 -0.00002 0.00000 -0.00063 -0.00063 0.62503 D16 -3.10292 0.00002 0.00000 0.00023 0.00023 -3.10268 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001021 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-9.665660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.7769 -DE/DX = 0.0 ! ! R5 R(1,14) 2.777 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R7 R(3,7) 1.076 -DE/DX = 0.0 ! ! R8 R(3,13) 2.0201 -DE/DX = 0.0 ! ! R9 R(3,14) 2.3921 -DE/DX = 0.0 ! ! R10 R(4,9) 2.7769 -DE/DX = -0.0001 ! ! R11 R(4,13) 2.3916 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.0742 -DE/DX = 0.0 ! ! R13 R(5,8) 1.076 -DE/DX = 0.0 ! ! R14 R(5,11) 2.0202 -DE/DX = 0.0 ! ! R15 R(5,12) 2.3921 -DE/DX = 0.0 ! ! R16 R(6,9) 2.7769 -DE/DX = 0.0 ! ! R17 R(6,11) 2.3925 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R20 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R22 R(11,15) 1.076 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0742 -DE/DX = 0.0 ! ! R24 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.187 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1897 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5052 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8831 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0062 -DE/DX = 0.0 ! ! A6 A(4,3,7) 113.8163 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.8718 -DE/DX = 0.0 ! ! A8 A(1,5,8) 118.9992 -DE/DX = 0.0 ! ! A9 A(6,5,8) 113.8135 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.188 -DE/DX = 0.0 ! ! A11 A(10,9,13) 118.1881 -DE/DX = 0.0 ! ! A12 A(11,9,13) 120.5063 -DE/DX = 0.0 ! ! A13 A(9,11,12) 118.8766 -DE/DX = 0.0 ! ! A14 A(9,11,15) 119.0024 -DE/DX = 0.0 ! ! A15 A(12,11,15) 113.8192 -DE/DX = 0.0 ! ! A16 A(9,13,14) 118.8667 -DE/DX = 0.0 ! ! A17 A(9,13,16) 118.9938 -DE/DX = 0.0 ! ! A18 A(14,13,16) 113.8138 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.505 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -18.0787 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 35.8112 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -177.7625 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 164.4709 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 18.0843 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -35.8458 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 177.7675 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 164.4955 -DE/DX = 0.0 ! ! D10 D(10,9,11,15) 18.0819 -DE/DX = 0.0 ! ! D11 D(13,9,11,12) -35.8198 -DE/DX = 0.0 ! ! D12 D(13,9,11,15) 177.7666 -DE/DX = 0.0 ! ! D13 D(10,9,13,14) -164.4674 -DE/DX = 0.0 ! ! D14 D(10,9,13,16) -18.0993 -DE/DX = 0.0 ! ! D15 D(11,9,13,14) 35.8479 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 13:34:46 2010.