Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81228/Gau-31837.inp" -scrdir="/home/scan-user-1/run/81228/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31838. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5476608.cx1b/rwf ------------------------------------------------------ # opt=(calcfc,modredundant) hf/3-21g geom=connectivity ------------------------------------------------------ 1/10=4,18=120,19=15,38=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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=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; 1/10=4,18=20,19=15/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- Chair_ts_allyl_fragments_opt_redundant -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.02668 -0.55129 3.76942 H -3.14428 -1.60387 3.94734 H -2.04117 -0.19574 3.54114 C -4.11131 0.31325 3.83381 H -3.93348 1.35738 3.64659 C -5.41043 -0.08168 4.12421 H -6.21468 0.62647 4.1623 H -5.64732 -1.11076 4.31987 C -2.67298 -0.89271 5.87131 H -2.72323 0.12977 5.54663 H -1.70197 -1.34244 5.93947 C -3.82334 -1.60227 6.18941 H -3.71182 -2.62331 6.50866 C -5.10825 -1.08025 6.12223 H -5.96568 -1.67079 6.37879 H -5.28036 -0.06715 5.81011 Add virtual bond connecting atoms H16 and C6 Dist= 3.20D+00. The following ModRedundant input section has been read: B 6 14 F B 1 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1586 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.254 frozen, calculate D2E/DX2 analyt! ! R10 R(6,16) 1.691 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4454 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1318 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4228 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8525 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.295 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.8525 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 121.4228 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.1318 calculate D2E/DX2 analytically ! ! A9 A(4,6,16) 97.7071 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 117.4454 calculate D2E/DX2 analytically ! ! A11 A(7,6,16) 90.9516 calculate D2E/DX2 analytically ! ! A12 A(8,6,16) 80.9997 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 117.4454 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 121.1318 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 121.4228 calculate D2E/DX2 analytically ! ! A16 A(9,12,13) 117.8525 calculate D2E/DX2 analytically ! ! A17 A(9,12,14) 124.295 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 117.8525 calculate D2E/DX2 analytically ! ! A19 A(12,14,15) 121.4228 calculate D2E/DX2 analytically ! ! A20 A(12,14,16) 121.1318 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 117.4454 calculate D2E/DX2 analytically ! ! A22 A(6,16,14) 107.096 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9901 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0011 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0128 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9784 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 179.9791 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0002 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,16) 84.1062 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -0.0121 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -179.9909 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,16) -95.8849 calculate D2E/DX2 analytically ! ! D11 D(4,6,16,14) -98.4822 calculate D2E/DX2 analytically ! ! D12 D(7,6,16,14) 139.6188 calculate D2E/DX2 analytically ! ! D13 D(8,6,16,14) 21.968 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,13) 179.9901 calculate D2E/DX2 analytically ! ! D15 D(10,9,12,14) -0.0011 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,13) 0.0128 calculate D2E/DX2 analytically ! ! D17 D(11,9,12,14) -179.9784 calculate D2E/DX2 analytically ! ! D18 D(9,12,14,15) 179.9791 calculate D2E/DX2 analytically ! ! D19 D(9,12,14,16) 0.0002 calculate D2E/DX2 analytically ! ! D20 D(13,12,14,15) -0.0121 calculate D2E/DX2 analytically ! ! D21 D(13,12,14,16) -179.9909 calculate D2E/DX2 analytically ! ! D22 D(12,14,16,6) 87.4918 calculate D2E/DX2 analytically ! ! D23 D(15,14,16,6) -92.4878 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026678 -0.551292 3.769425 2 1 0 -3.144285 -1.603871 3.947343 3 1 0 -2.041175 -0.195738 3.541138 4 6 0 -4.111311 0.313246 3.833813 5 1 0 -3.933475 1.357376 3.646590 6 6 0 -5.410428 -0.081675 4.124212 7 1 0 -6.214683 0.626473 4.162296 8 1 0 -5.647322 -1.110757 4.319871 9 6 0 -2.672977 -0.892713 5.871314 10 1 0 -2.723230 0.129766 5.546628 11 1 0 -1.701973 -1.342445 5.939469 12 6 0 -3.823343 -1.602272 6.189407 13 1 0 -3.711820 -2.623313 6.508661 14 6 0 -5.108248 -1.080251 6.122231 15 1 0 -5.965685 -1.670786 6.378787 16 1 0 -5.280364 -0.067152 5.810114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073970 0.000000 3 H 1.072264 1.834310 0.000000 4 C 1.388524 2.150202 2.151787 0.000000 5 H 2.116691 3.079327 2.450323 1.075586 0.000000 6 C 2.455336 2.735648 3.421235 1.388524 2.116691 7 H 3.421236 3.801051 4.298842 2.151787 2.450323 8 H 2.735648 2.578204 3.801051 2.150202 3.079327 9 C 2.158614 2.104648 2.512900 2.770298 3.406047 10 H 1.927270 2.395934 2.143161 2.212276 2.565514 11 H 2.662679 2.473292 2.679922 3.602777 4.186398 12 C 2.756002 2.342642 3.488236 3.049746 3.903532 13 H 3.502300 2.814553 4.182148 3.992215 4.907796 14 C 3.185659 2.976821 4.105038 2.858771 3.667548 15 H 4.086539 3.725144 5.062588 3.721824 4.556812 16 H 3.078621 3.224013 3.956910 2.327478 2.919628 6 7 8 9 10 6 C 0.000000 7 H 1.072264 0.000000 8 H 1.073970 1.834310 0.000000 9 C 3.347206 4.215727 3.361734 0.000000 10 H 3.047787 3.788580 3.405018 1.073970 0.000000 11 H 4.317098 5.234456 4.271131 1.072264 1.834310 12 C 3.015971 3.846425 2.657753 1.388524 2.150202 13 H 3.876956 4.725554 3.290106 2.116691 3.079327 14 C 2.254006 2.824615 1.881498 2.455336 2.735648 15 H 2.813662 3.201910 2.157342 3.421235 3.801051 16 H 1.690974 2.017268 1.855962 2.735648 2.578204 11 12 13 14 15 11 H 0.000000 12 C 2.151787 0.000000 13 H 2.450323 1.075586 0.000000 14 C 3.421236 1.388524 2.116691 0.000000 15 H 4.298842 2.151787 2.450323 1.072264 0.000000 16 H 3.801051 2.150202 3.079327 1.073970 1.834310 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731601 -1.321757 0.452627 2 1 0 -0.061244 -1.086349 1.257993 3 1 0 -0.820994 -2.351996 0.169135 4 6 0 -1.452996 -0.327569 -0.194812 5 1 0 -2.108992 -0.622537 -0.994530 6 6 0 -1.382964 1.022445 0.122295 7 1 0 -1.961418 1.752270 -0.409210 8 1 0 -0.745212 1.375158 0.911140 9 6 0 1.223627 -1.009584 -0.407166 10 1 0 0.404581 -1.126855 -1.091871 11 1 0 1.796200 -1.883834 -0.167171 12 6 0 1.526429 0.228080 0.144646 13 1 0 2.357930 0.285292 0.824512 14 6 0 0.826123 1.396699 -0.123498 15 1 0 1.100250 2.329127 0.329473 16 1 0 -0.012806 1.399844 -0.794019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7145166 3.5954960 2.2523349 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7487406198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724455. 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. SCF Done: E(RHF) = -231.508752185 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0009 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700548. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-02 9.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-05 8.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 4.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 2.93D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -11.18168 -11.17760 -11.16844 -11.16625 -11.16612 Alpha occ. eigenvalues -- -11.16271 -1.10661 -1.03969 -0.97198 -0.87635 Alpha occ. eigenvalues -- -0.79266 -0.73740 -0.66943 -0.64720 -0.60853 Alpha occ. eigenvalues -- -0.60088 -0.55181 -0.53159 -0.52478 -0.51393 Alpha occ. eigenvalues -- -0.43221 -0.32680 -0.24949 Alpha virt. eigenvalues -- 0.10638 0.17275 0.27801 0.28013 0.30095 Alpha virt. eigenvalues -- 0.32217 0.32546 0.35180 0.36726 0.37082 Alpha virt. eigenvalues -- 0.38743 0.40424 0.41581 0.51360 0.54073 Alpha virt. eigenvalues -- 0.58017 0.61067 0.83535 0.89955 0.90874 Alpha virt. eigenvalues -- 0.94531 0.99765 1.01955 1.05038 1.05588 Alpha virt. eigenvalues -- 1.06087 1.07571 1.15610 1.17565 1.20468 Alpha virt. eigenvalues -- 1.20678 1.24936 1.29357 1.33315 1.33755 Alpha virt. eigenvalues -- 1.35861 1.36915 1.39403 1.40559 1.43455 Alpha virt. eigenvalues -- 1.46997 1.57788 1.65870 1.68644 1.69347 Alpha virt. eigenvalues -- 1.76179 1.88834 1.91722 2.15361 2.26336 Alpha virt. eigenvalues -- 2.28638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449568 0.400175 0.391254 0.389344 -0.039385 -0.096036 2 H 0.400175 0.426355 -0.017018 -0.048375 0.001679 0.001412 3 H 0.391254 -0.017018 0.450608 -0.047344 -0.001274 0.002466 4 C 0.389344 -0.048375 -0.047344 5.333464 0.406618 0.460663 5 H -0.039385 0.001679 -0.001274 0.406618 0.442356 -0.037412 6 C -0.096036 0.001412 0.002466 0.460663 -0.037412 5.484360 7 H 0.002128 0.000008 -0.000036 -0.045399 -0.001160 0.387921 8 H 0.002487 0.001246 -0.000006 -0.045462 0.001628 0.401866 9 C 0.063966 -0.026809 -0.009589 -0.042658 0.000006 -0.007792 10 H -0.038944 0.001484 -0.001609 -0.025413 0.000424 0.000491 11 H -0.003194 -0.000185 -0.000128 0.001131 -0.000005 0.000075 12 C -0.036864 -0.014223 0.001292 -0.006318 -0.000047 -0.016193 13 H 0.000039 0.000293 -0.000013 -0.000182 0.000000 -0.000088 14 C -0.012811 0.001133 0.000149 -0.037721 0.000014 -0.025386 15 H 0.000034 0.000018 0.000000 0.001043 -0.000004 -0.001998 16 H 0.000267 0.000153 -0.000023 -0.021270 -0.000096 -0.045347 7 8 9 10 11 12 1 C 0.002128 0.002487 0.063966 -0.038944 -0.003194 -0.036864 2 H 0.000008 0.001246 -0.026809 0.001484 -0.000185 -0.014223 3 H -0.000036 -0.000006 -0.009589 -0.001609 -0.000128 0.001292 4 C -0.045399 -0.045462 -0.042658 -0.025413 0.001131 -0.006318 5 H -0.001160 0.001628 0.000006 0.000424 -0.000005 -0.000047 6 C 0.387921 0.401866 -0.007792 0.000491 0.000075 -0.016193 7 H 0.444151 -0.017690 -0.000003 0.000014 0.000000 0.000601 8 H -0.017690 0.433142 -0.000080 0.000075 -0.000003 -0.005387 9 C -0.000003 -0.000080 5.429087 0.409476 0.393000 0.384966 10 H 0.000014 0.000075 0.409476 0.444266 -0.019351 -0.049730 11 H 0.000000 -0.000003 0.393000 -0.019351 0.455354 -0.047133 12 C 0.000601 -0.005387 0.384966 -0.049730 -0.047133 5.274914 13 H -0.000002 -0.000130 -0.039625 0.001707 -0.001585 0.406087 14 C -0.003331 -0.030251 -0.092606 0.001620 0.002329 0.468711 15 H 0.000075 0.000371 0.002168 0.000000 -0.000036 -0.044981 16 H -0.001114 -0.024219 0.002794 0.001364 -0.000021 -0.048492 13 14 15 16 1 C 0.000039 -0.012811 0.000034 0.000267 2 H 0.000293 0.001133 0.000018 0.000153 3 H -0.000013 0.000149 0.000000 -0.000023 4 C -0.000182 -0.037721 0.001043 -0.021270 5 H 0.000000 0.000014 -0.000004 -0.000096 6 C -0.000088 -0.025386 -0.001998 -0.045347 7 H -0.000002 -0.003331 0.000075 -0.001114 8 H -0.000130 -0.030251 0.000371 -0.024219 9 C -0.039625 -0.092606 0.002168 0.002794 10 H 0.001707 0.001620 0.000000 0.001364 11 H -0.001585 0.002329 -0.000036 -0.000021 12 C 0.406087 0.468711 -0.044981 -0.048492 13 H 0.446067 -0.037215 -0.001493 0.001720 14 C -0.037215 5.454706 0.388935 0.408973 15 H -0.001493 0.388935 0.459313 -0.020066 16 H 0.001720 0.408973 -0.020066 0.453222 Mulliken charges: 1 1 C -0.472029 2 H 0.272653 3 H 0.231270 4 C -0.272122 5 H 0.226659 6 C -0.509003 7 H 0.233837 8 H 0.282414 9 C -0.466302 10 H 0.274125 11 H 0.219753 12 C -0.267203 13 H 0.224420 14 C -0.487248 15 H 0.216622 16 H 0.292154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031893 4 C -0.045463 6 C 0.007248 9 C 0.027576 12 C -0.042782 14 C 0.021528 APT charges: 1 1 C -0.834061 2 H 0.298687 3 H 0.535723 4 C -0.568982 5 H 0.541912 6 C -0.892408 7 H 0.589421 8 H 0.317223 9 C -0.831075 10 H 0.272573 11 H 0.572358 12 C -0.582580 13 H 0.566508 14 C -0.865681 15 H 0.572433 16 H 0.307951 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000348 4 C -0.027070 6 C 0.014235 9 C 0.013856 12 C -0.016072 14 C 0.014702 Electronic spatial extent (au): = 598.7637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1983 Y= -0.0916 Z= 0.1719 Tot= 0.2779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0249 YY= -35.3699 ZZ= -41.2357 XY= -1.8637 XZ= 5.6925 YZ= 1.2902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4814 YY= 4.1736 ZZ= -1.6922 XY= -1.8637 XZ= 5.6925 YZ= 1.2902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5742 YYY= -0.7216 ZZZ= 0.8792 XYY= -1.2552 XXY= -0.3506 XXZ= -0.4473 XZZ= -1.3404 YZZ= 0.0513 YYZ= 0.4391 XYZ= 0.7689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.9289 YYYY= -305.8436 ZZZZ= -84.7378 XXXY= -9.1521 XXXZ= 28.9393 YYYX= -5.3674 YYYZ= 6.3851 ZZZX= 10.4757 ZZZY= 1.9869 XXYY= -119.0768 XXZZ= -87.2383 YYZZ= -72.2613 XXYZ= 1.6995 YYXZ= 9.7664 ZZXY= -0.8076 N-N= 2.287487406198D+02 E-N=-9.954000196417D+02 KE= 2.312933289330D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.694 -2.210 79.673 1.507 1.159 36.258 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 0.007623571 -0.025881130 0.024473697 2 1 -0.002324709 0.002225324 -0.034684521 3 1 -0.002252019 -0.001230468 -0.009242297 4 6 -0.038857962 -0.004166750 -0.030077317 5 1 -0.000096762 0.000693465 0.002856661 6 6 0.033618894 -0.001813125 -0.039288670 7 1 0.000288813 0.001146355 0.004358016 8 1 -0.006761373 0.001074555 -0.037701442 9 6 0.000681190 0.023236007 -0.028224919 10 1 0.009729488 0.001813797 0.047075569 11 1 -0.000209110 0.000127331 0.000853080 12 6 -0.035757730 0.012029938 0.019758572 13 1 -0.000842582 -0.001426978 -0.003483678 14 6 0.033190104 -0.006243507 0.035554950 15 1 -0.000911630 -0.001979195 -0.004347871 16 1 0.002881816 0.000394381 0.052120172 ------------------------------------------------------------------- Cartesian Forces: Max 0.052120172 RMS 0.020347246 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074941854 RMS 0.026642551 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00349 0.00878 0.01721 0.01954 0.02414 Eigenvalues --- 0.02661 0.02890 0.03639 0.03953 0.04426 Eigenvalues --- 0.04874 0.08188 0.09111 0.09912 0.11843 Eigenvalues --- 0.12368 0.12466 0.12852 0.13916 0.15321 Eigenvalues --- 0.15626 0.18716 0.20901 0.21506 0.32250 Eigenvalues --- 0.34008 0.38184 0.39168 0.39300 0.39412 Eigenvalues --- 0.40232 0.40306 0.40357 0.40406 0.40547 Eigenvalues --- 0.43503 0.49287 0.54554 0.80123 0.82284 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.78430658D-02 EMin= 3.49476583D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.13473860 RMS(Int)= 0.00940374 Iteration 2 RMS(Cart)= 0.01084054 RMS(Int)= 0.00178318 Iteration 3 RMS(Cart)= 0.00015597 RMS(Int)= 0.00178141 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00178141 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00178141 Iteration 1 RMS(Cart)= 0.00063314 RMS(Int)= 0.00018067 Iteration 2 RMS(Cart)= 0.00015083 RMS(Int)= 0.00019654 Iteration 3 RMS(Cart)= 0.00003754 RMS(Int)= 0.00020484 Iteration 4 RMS(Cart)= 0.00000933 RMS(Int)= 0.00020712 Iteration 5 RMS(Cart)= 0.00000232 RMS(Int)= 0.00020770 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00020785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02951 -0.00767 0.00000 -0.00272 -0.00272 2.02679 R2 2.02629 -0.00051 0.00000 -0.00082 -0.00082 2.02547 R3 2.62393 0.02416 0.00000 0.03538 0.03551 2.65944 R4 4.07919 0.02967 0.00000 0.00000 0.00000 4.07919 R5 2.03256 0.00016 0.00000 0.00150 0.00150 2.03406 R6 2.62393 -0.03473 0.00000 -0.05764 -0.05778 2.56615 R7 2.02629 0.00070 0.00000 0.00127 0.00127 2.02756 R8 2.02951 -0.00641 0.00000 -0.01219 -0.01219 2.01732 R9 4.25945 0.01773 0.00000 0.00000 0.00000 4.25945 R10 3.19548 0.07494 0.00000 0.21970 0.22109 3.41657 R11 2.02951 -0.01296 0.00000 -0.00002 -0.00001 2.02949 R12 2.02629 -0.00019 0.00000 -0.00186 -0.00186 2.02443 R13 2.62393 0.02179 0.00000 0.03950 0.03967 2.66360 R14 2.03256 0.00023 0.00000 0.00046 0.00046 2.03303 R15 2.62393 -0.04380 0.00000 -0.05959 -0.05986 2.56407 R16 2.02629 0.00078 0.00000 0.00069 0.00069 2.02698 R17 2.02951 -0.03149 0.00000 -0.04042 -0.03871 1.99080 A1 2.04981 -0.00164 0.00000 0.01109 0.00765 2.05746 A2 2.11415 0.00399 0.00000 -0.01287 -0.01627 2.09788 A3 2.11923 -0.00234 0.00000 0.00183 -0.00157 2.11765 A4 2.05691 0.01589 0.00000 -0.00183 -0.00176 2.05515 A5 2.16936 -0.03048 0.00000 -0.00504 -0.00566 2.16369 A6 2.05691 0.01459 0.00000 0.00687 0.00697 2.06388 A7 2.11923 0.02644 0.00000 0.00537 0.00524 2.12447 A8 2.11415 -0.02579 0.00000 0.00303 0.00101 2.11516 A9 1.70531 0.01317 0.00000 0.02562 0.02053 1.72584 A10 2.04981 -0.00064 0.00000 -0.00837 -0.00815 2.04165 A11 1.58741 -0.02933 0.00000 -0.06016 -0.05739 1.53001 A12 1.41371 0.03641 0.00000 0.09336 0.09414 1.50785 A13 2.04981 -0.00371 0.00000 0.01397 0.00918 2.05898 A14 2.11415 0.00792 0.00000 -0.02383 -0.02855 2.08559 A15 2.11923 -0.00420 0.00000 0.00992 0.00520 2.12443 A16 2.05691 0.01649 0.00000 0.00746 0.00761 2.06452 A17 2.16936 -0.03178 0.00000 -0.02509 -0.02606 2.14330 A18 2.05691 0.01529 0.00000 0.01762 0.01779 2.07471 A19 2.11923 0.03450 0.00000 0.01158 0.01210 2.13133 A20 2.11415 -0.06923 0.00000 -0.02218 -0.02372 2.09043 A21 2.04981 0.03472 0.00000 0.01059 0.01122 2.06103 A22 1.86918 -0.01858 0.00000 -0.11504 -0.11305 1.75613 D1 3.14142 0.02947 0.00000 0.09330 0.09274 -3.04903 D2 -0.00002 0.02936 0.00000 0.12566 0.12578 0.12576 D3 0.00022 -0.00822 0.00000 -0.06375 -0.06387 -0.06364 D4 -3.14122 -0.00833 0.00000 -0.03139 -0.03083 3.11114 D5 3.14123 0.01086 0.00000 -0.00310 -0.00472 3.13651 D6 0.00000 -0.01634 0.00000 -0.07346 -0.07340 -0.07340 D7 1.46793 0.03219 0.00000 0.05125 0.04966 1.51759 D8 -0.00021 0.01075 0.00000 0.02927 0.02847 0.02826 D9 -3.14143 -0.01645 0.00000 -0.04110 -0.04021 3.10154 D10 -1.67351 0.03209 0.00000 0.08361 0.08285 -1.59066 D11 -1.71884 0.05576 0.00000 0.03143 0.03022 -1.68862 D12 2.43681 0.03255 0.00000 0.03354 0.03276 2.46956 D13 0.38341 0.03055 0.00000 0.03780 0.04017 0.42358 D14 3.14142 0.04008 0.00000 0.10990 0.10911 -3.03266 D15 -0.00002 0.03978 0.00000 0.14827 0.14833 0.14831 D16 0.00022 -0.00057 0.00000 -0.07507 -0.07513 -0.07490 D17 -3.14122 -0.00087 0.00000 -0.03670 -0.03591 3.10606 D18 3.14123 0.01466 0.00000 -0.02089 -0.02302 3.11821 D19 0.00000 0.03231 0.00000 0.00830 0.00746 0.00746 D20 -0.00021 0.01435 0.00000 0.01748 0.01642 0.01621 D21 -3.14143 0.03200 0.00000 0.04667 0.04690 -3.09454 D22 1.52702 0.02185 0.00000 -0.01077 -0.01527 1.51175 D23 -1.61422 0.03882 0.00000 0.01730 0.01399 -1.60023 Item Value Threshold Converged? Maximum Force 0.070329 0.000450 NO RMS Force 0.026683 0.000300 NO Maximum Displacement 0.489320 0.001800 NO RMS Displacement 0.138100 0.001200 NO Predicted change in Energy=-5.256140D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029785 -0.669959 3.749571 2 1 0 -3.224795 -1.723672 3.794102 3 1 0 -2.039309 -0.354061 3.488828 4 6 0 -4.089479 0.250857 3.847980 5 1 0 -3.861438 1.293896 3.711376 6 6 0 -5.369850 -0.094226 4.140531 7 1 0 -6.149758 0.639230 4.211078 8 1 0 -5.655571 -1.116980 4.249768 9 6 0 -2.707785 -0.766404 5.881853 10 1 0 -2.817697 0.299191 5.805565 11 1 0 -1.715199 -1.168108 5.914245 12 6 0 -3.838900 -1.563256 6.150818 13 1 0 -3.692164 -2.614807 6.324376 14 6 0 -5.102326 -1.068510 6.155412 15 1 0 -5.957169 -1.689310 6.340849 16 1 0 -5.265774 -0.049285 5.944945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072531 0.000000 3 H 1.071831 1.836955 0.000000 4 C 1.407315 2.156233 2.167513 0.000000 5 H 2.133034 3.085106 2.466870 1.076381 0.000000 6 C 2.441356 2.715946 3.403635 1.357946 2.094365 7 H 3.414850 3.783197 4.289996 2.127775 2.432015 8 H 2.710124 2.546444 3.773383 2.117795 3.053048 9 C 2.158614 2.354223 2.518622 2.660928 3.207293 10 H 2.282837 2.881612 2.529801 2.334931 2.542531 11 H 2.581104 2.661304 2.578830 3.452552 3.939599 12 C 2.686751 2.440690 3.433201 2.942254 3.756954 13 H 3.294056 2.723021 3.985378 3.808205 4.704720 14 C 3.200365 3.087092 4.123491 2.844439 3.618574 15 H 4.040219 3.735366 5.026583 3.669729 4.495079 16 H 3.194456 3.405186 4.066384 2.423019 2.960596 6 7 8 9 10 6 C 0.000000 7 H 1.072936 0.000000 8 H 1.067518 1.824826 0.000000 9 C 3.251248 4.076086 3.387631 0.000000 10 H 3.072556 3.709535 3.532644 1.073962 0.000000 11 H 4.201875 5.082575 4.277806 1.071281 1.838553 12 C 2.922860 3.735452 2.667105 1.409516 2.151921 13 H 3.733248 4.592882 3.225283 2.140426 3.086299 14 C 2.254006 2.791761 1.984920 2.428977 2.685615 15 H 2.780402 3.161505 2.188868 3.408948 3.754590 16 H 1.807971 2.064407 2.040965 2.657358 2.476680 11 12 13 14 15 11 H 0.000000 12 C 2.173066 0.000000 13 H 2.483856 1.075832 0.000000 14 C 3.397162 1.356849 2.099557 0.000000 15 H 4.295108 2.130508 2.446848 1.072631 0.000000 16 H 3.722807 2.090565 3.033500 1.053486 1.823307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838098 -1.248976 0.508885 2 1 0 -0.310271 -1.047888 1.420634 3 1 0 -1.023016 -2.273037 0.252127 4 6 0 -1.423619 -0.195230 -0.217284 5 1 0 -2.017259 -0.449202 -1.078495 6 6 0 -1.253819 1.118481 0.081631 7 1 0 -1.714290 1.893533 -0.500135 8 1 0 -0.704673 1.422479 0.945124 9 6 0 1.070438 -1.082969 -0.485876 10 1 0 0.450388 -0.994105 -1.358249 11 1 0 1.492831 -2.042425 -0.265264 12 6 0 1.475999 0.080459 0.198734 13 1 0 2.178183 -0.022418 1.007294 14 6 0 0.985282 1.312039 -0.090135 15 1 0 1.286068 2.187310 0.452050 16 1 0 0.264935 1.422931 -0.850816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6551442 3.7065421 2.3597102 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8703382189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998746 -0.005917 0.010619 0.048560 Ang= -5.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724540. 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. SCF Done: E(RHF) = -231.558737404 A.U. after 15 cycles NFock= 15 Conv=0.96D-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 0.010138019 -0.009100235 0.057689334 2 1 -0.000352579 0.002496612 -0.020041657 3 1 -0.002351123 -0.000522533 -0.009661567 4 6 -0.020495500 0.001315170 -0.033115081 5 1 0.001300875 -0.000111599 0.002767566 6 6 0.013984821 -0.001668402 -0.036904752 7 1 0.000691847 0.000844687 0.003109024 8 1 -0.006587254 0.001083860 -0.026251990 9 6 -0.008264683 0.008939179 -0.056616485 10 1 0.007363646 -0.003296967 0.024182336 11 1 0.000427524 0.000656876 0.006598500 12 6 -0.012237333 0.002678532 0.025981695 13 1 0.000869415 -0.000217396 -0.002432314 14 6 0.019531749 -0.013644929 0.027843861 15 1 -0.000228960 -0.000632347 -0.002342192 16 1 -0.003790463 0.011179491 0.039193721 ------------------------------------------------------------------- Cartesian Forces: Max 0.057689334 RMS 0.018122420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046469262 RMS 0.010914248 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.00D-02 DEPred=-5.26D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 5.0454D-01 1.2852D+00 Trust test= 9.51D-01 RLast= 4.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.00887 0.01720 0.01985 0.02476 Eigenvalues --- 0.02755 0.02911 0.03678 0.03877 0.04448 Eigenvalues --- 0.04873 0.07812 0.09096 0.09870 0.11836 Eigenvalues --- 0.12342 0.12465 0.12856 0.13571 0.15442 Eigenvalues --- 0.15590 0.18598 0.20918 0.21890 0.32684 Eigenvalues --- 0.34537 0.38097 0.39170 0.39282 0.39416 Eigenvalues --- 0.40234 0.40283 0.40320 0.40379 0.40496 Eigenvalues --- 0.43326 0.49264 0.54502 0.82131 0.94880 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.96321985D-02 EMin= 3.57321989D-03 Quartic linear search produced a step of 0.68462. Iteration 1 RMS(Cart)= 0.10050294 RMS(Int)= 0.03067993 Iteration 2 RMS(Cart)= 0.05214479 RMS(Int)= 0.00501951 Iteration 3 RMS(Cart)= 0.00301572 RMS(Int)= 0.00463377 Iteration 4 RMS(Cart)= 0.00000923 RMS(Int)= 0.00463377 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00463377 Iteration 1 RMS(Cart)= 0.00148660 RMS(Int)= 0.00040092 Iteration 2 RMS(Cart)= 0.00034325 RMS(Int)= 0.00043524 Iteration 3 RMS(Cart)= 0.00007987 RMS(Int)= 0.00045205 Iteration 4 RMS(Cart)= 0.00001860 RMS(Int)= 0.00045637 Iteration 5 RMS(Cart)= 0.00000433 RMS(Int)= 0.00045740 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00045764 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.00045769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02679 -0.00322 -0.00186 0.00072 -0.00114 2.02565 R2 2.02547 0.00002 -0.00056 0.00024 -0.00032 2.02515 R3 2.65944 0.00762 0.02431 -0.02477 -0.00038 2.65906 R4 4.07919 -0.00940 0.00000 0.00000 0.00000 4.07919 R5 2.03406 -0.00018 0.00103 -0.00154 -0.00051 2.03355 R6 2.56615 -0.01130 -0.03956 0.02112 -0.01854 2.54760 R7 2.02756 0.00028 0.00087 -0.00026 0.00061 2.02817 R8 2.01732 -0.00196 -0.00835 0.00614 -0.00220 2.01511 R9 4.25945 0.02871 0.00000 0.00000 0.00000 4.25945 R10 3.41657 0.04647 0.15136 0.29682 0.45481 3.87139 R11 2.02949 -0.00574 -0.00001 0.00039 0.00038 2.02988 R12 2.02443 0.00035 -0.00127 0.00092 -0.00035 2.02408 R13 2.66360 0.00723 0.02716 -0.03094 -0.00366 2.65994 R14 2.03303 -0.00006 0.00032 -0.00068 -0.00036 2.03267 R15 2.56407 -0.01279 -0.04098 0.03220 -0.00888 2.55519 R16 2.02698 0.00014 0.00047 0.00065 0.00112 2.02810 R17 1.99080 -0.00405 -0.02650 0.00031 -0.02277 1.96803 A1 2.05746 -0.00141 0.00524 0.00574 -0.00217 2.05529 A2 2.09788 0.00124 -0.01114 -0.01780 -0.04102 2.05686 A3 2.11765 -0.00321 -0.00108 -0.00859 -0.02169 2.09596 A4 2.05515 0.00185 -0.00121 0.00495 0.00275 2.05790 A5 2.16369 -0.00535 -0.00388 -0.00603 -0.01134 2.15235 A6 2.06388 0.00334 0.00477 -0.00064 0.00317 2.06705 A7 2.12447 0.00359 0.00359 -0.01088 -0.00910 2.11537 A8 2.11516 -0.00328 0.00069 0.02083 0.01697 2.13212 A9 1.72584 -0.00686 0.01405 -0.01500 -0.00496 1.72088 A10 2.04165 -0.00102 -0.00558 -0.01201 -0.01530 2.02636 A11 1.53001 -0.00650 -0.03929 -0.07164 -0.10979 1.42022 A12 1.50785 0.02438 0.06445 0.11817 0.18102 1.68887 A13 2.05898 -0.00260 0.00628 0.00335 -0.00405 2.05493 A14 2.08559 0.00271 -0.01955 -0.02280 -0.05483 2.03076 A15 2.12443 -0.00429 0.00356 -0.00096 -0.00976 2.11466 A16 2.06452 0.00140 0.00521 0.00244 0.00617 2.07070 A17 2.14330 -0.00475 -0.01784 0.02011 0.00034 2.14364 A18 2.07471 0.00314 0.01218 -0.02499 -0.01414 2.06057 A19 2.13133 0.00461 0.00829 -0.05539 -0.04907 2.08226 A20 2.09043 -0.00955 -0.01624 0.07584 0.05694 2.14737 A21 2.06103 0.00473 0.00768 -0.01662 -0.01119 2.04984 A22 1.75613 -0.00642 -0.07740 -0.16810 -0.23245 1.52367 D1 -3.04903 0.01445 0.06349 0.07172 0.13278 -2.91625 D2 0.12576 0.02023 0.08611 0.13396 0.21791 0.34367 D3 -0.06364 -0.01138 -0.04372 -0.08485 -0.12642 -0.19006 D4 3.11114 -0.00560 -0.02110 -0.02261 -0.04128 3.06986 D5 3.13651 -0.00259 -0.00323 -0.04806 -0.05200 3.08451 D6 -0.07340 -0.01530 -0.05025 -0.08532 -0.13587 -0.20927 D7 1.51759 0.00877 0.03400 0.04863 0.08200 1.59959 D8 0.02826 0.00325 0.01949 0.01436 0.03357 0.06183 D9 3.10154 -0.00946 -0.02753 -0.02289 -0.05030 3.05124 D10 -1.59066 0.01461 0.05672 0.11106 0.16757 -1.42309 D11 -1.68862 0.00880 0.02069 -0.07227 -0.05339 -1.74202 D12 2.46956 0.00652 0.02243 -0.04916 -0.03089 2.43868 D13 0.42358 0.00886 0.02750 -0.03442 -0.00033 0.42325 D14 -3.03266 0.01834 0.07470 0.05390 0.12565 -2.90701 D15 0.14831 0.02490 0.10155 0.12746 0.22695 0.37526 D16 -0.07490 -0.00875 -0.05143 -0.07681 -0.12619 -0.20109 D17 3.10606 -0.00219 -0.02458 -0.00324 -0.02488 3.08118 D18 3.11821 -0.00383 -0.01576 -0.00843 -0.02555 3.09265 D19 0.00746 0.00436 0.00510 -0.15688 -0.15134 -0.14388 D20 0.01621 0.00280 0.01124 0.06495 0.07476 0.09097 D21 -3.09454 0.01099 0.03211 -0.08350 -0.05103 3.13762 D22 1.51175 -0.00444 -0.01045 0.04757 0.03564 1.54739 D23 -1.60023 0.00341 0.00958 -0.09417 -0.08727 -1.68749 Item Value Threshold Converged? Maximum Force 0.039383 0.000450 NO RMS Force 0.010148 0.000300 NO Maximum Displacement 0.389926 0.001800 NO RMS Displacement 0.121267 0.001200 NO Predicted change in Energy=-3.579240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992065 -0.662954 3.731793 2 1 0 -3.193519 -1.706699 3.593808 3 1 0 -2.032288 -0.295438 3.428114 4 6 0 -4.090003 0.213446 3.811910 5 1 0 -3.897937 1.269621 3.736942 6 6 0 -5.341162 -0.192027 4.107978 7 1 0 -6.144178 0.512533 4.211156 8 1 0 -5.616685 -1.222125 4.117558 9 6 0 -2.711939 -0.773156 5.869315 10 1 0 -2.776552 0.289539 6.011905 11 1 0 -1.740077 -1.222274 5.901292 12 6 0 -3.867969 -1.515976 6.174425 13 1 0 -3.786544 -2.585248 6.258309 14 6 0 -5.103246 -0.967293 6.211047 15 1 0 -5.951450 -1.595382 6.405636 16 1 0 -5.271383 0.058029 6.140111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071927 0.000000 3 H 1.071663 1.835094 0.000000 4 C 1.407112 2.130308 2.154172 0.000000 5 H 2.134356 3.061890 2.454676 1.076110 0.000000 6 C 2.425189 2.677867 3.379580 1.348133 2.087338 7 H 3.398143 3.743327 4.263052 2.113879 2.417366 8 H 2.711110 2.526037 3.765898 2.117793 3.050862 9 C 2.158614 2.506263 2.578682 2.665588 3.182222 10 H 2.480443 3.163230 2.751746 2.563381 2.719102 11 H 2.566523 2.769773 2.657258 3.456728 3.943388 12 C 2.731539 2.674106 3.521599 2.936270 3.701590 13 H 3.272567 2.867594 4.041120 3.729564 4.607571 14 C 3.270536 3.323209 4.198439 2.859487 3.546512 15 H 4.095951 3.940172 5.090710 3.669368 4.421208 16 H 3.393390 3.730341 4.239293 2.615403 3.021511 6 7 8 9 10 6 C 0.000000 7 H 1.073259 0.000000 8 H 1.066352 1.815502 0.000000 9 C 3.217581 4.022779 3.421662 0.000000 10 H 3.230181 3.825353 3.733636 1.074164 0.000000 11 H 4.152734 5.026154 4.267294 1.071096 1.836327 12 C 2.862402 3.626349 2.715706 1.407579 2.116008 13 H 3.573272 4.398355 3.128951 2.142375 3.056993 14 C 2.254006 2.696848 2.170543 2.423390 2.651941 15 H 2.760633 3.048966 2.342368 3.384985 3.713211 16 H 2.048649 2.165459 2.418418 2.704616 2.508827 11 12 13 14 15 11 H 0.000000 12 C 2.165360 0.000000 13 H 2.484590 1.075644 0.000000 14 C 3.387015 1.352148 2.086556 0.000000 15 H 4.257844 2.097775 2.385028 1.073225 0.000000 16 H 3.763819 2.109085 3.034078 1.041435 1.807419 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 -1.097343 -1.112558 0.433082 2 1 0 -0.768903 -1.021946 1.449421 3 1 0 -1.510625 -2.051754 0.123934 4 6 0 -1.432365 0.067006 -0.257100 5 1 0 -1.957867 -0.028037 -1.191352 6 6 0 -1.015547 1.291367 0.123253 7 1 0 -1.248324 2.163287 -0.457657 8 1 0 -0.562018 1.467184 1.072203 9 6 0 0.878288 -1.251276 -0.425551 10 1 0 0.540002 -1.075565 -1.429800 11 1 0 1.124377 -2.256959 -0.151165 12 6 0 1.452905 -0.152977 0.241406 13 1 0 1.998006 -0.330121 1.151622 14 6 0 1.219271 1.128591 -0.120953 15 1 0 1.650916 1.924446 0.455337 16 1 0 0.703187 1.388545 -0.987364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6245792 3.6835710 2.3511335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0906679238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995772 -0.005045 0.019838 0.089547 Ang= -10.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724569. 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. SCF Done: E(RHF) = -231.594115314 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 0.003407059 -0.002168031 0.050152261 2 1 0.003800837 0.000145381 -0.005761652 3 1 -0.000025901 -0.001248043 -0.004026926 4 6 -0.008529043 0.005749947 -0.020418641 5 1 0.001298967 -0.000025312 0.002320814 6 6 -0.001847328 -0.004511351 -0.020241214 7 1 0.000010504 0.000158903 0.000062874 8 1 -0.003383129 -0.000350529 -0.016492777 9 6 -0.007543931 0.005251202 -0.046334749 10 1 0.007926772 -0.002191818 0.004655196 11 1 0.001036570 0.000369325 0.005457293 12 6 -0.004417076 -0.002517405 0.014008021 13 1 0.001583072 -0.000087401 -0.000870388 14 6 0.010512010 -0.020980211 0.015559950 15 1 -0.002724457 0.001904201 -0.002416622 16 1 -0.001104926 0.020501144 0.024346558 ------------------------------------------------------------------- Cartesian Forces: Max 0.050152261 RMS 0.013106029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027579725 RMS 0.007390776 Search for a local minimum. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.54D-02 DEPred=-3.58D-02 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 8.4853D-01 2.3033D+00 Trust test= 9.88D-01 RLast= 7.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.00983 0.01699 0.02000 0.02371 Eigenvalues --- 0.02722 0.02920 0.03523 0.03814 0.04370 Eigenvalues --- 0.05069 0.07209 0.09060 0.09643 0.11843 Eigenvalues --- 0.12262 0.12457 0.13002 0.13075 0.15427 Eigenvalues --- 0.15597 0.18417 0.20892 0.22533 0.32262 Eigenvalues --- 0.34318 0.37984 0.39170 0.39280 0.39443 Eigenvalues --- 0.40195 0.40244 0.40317 0.40375 0.40492 Eigenvalues --- 0.42786 0.49175 0.54595 0.81863 1.00418 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.43331092D-02 EMin= 3.70701547D-03 Quartic linear search produced a step of 0.74716. Iteration 1 RMS(Cart)= 0.15431905 RMS(Int)= 0.03987260 Iteration 2 RMS(Cart)= 0.05545733 RMS(Int)= 0.00816631 Iteration 3 RMS(Cart)= 0.01167209 RMS(Int)= 0.00465349 Iteration 4 RMS(Cart)= 0.00013597 RMS(Int)= 0.00465259 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00465259 Iteration 1 RMS(Cart)= 0.00209112 RMS(Int)= 0.00054096 Iteration 2 RMS(Cart)= 0.00045399 RMS(Int)= 0.00058534 Iteration 3 RMS(Cart)= 0.00009924 RMS(Int)= 0.00060570 Iteration 4 RMS(Cart)= 0.00002171 RMS(Int)= 0.00061059 Iteration 5 RMS(Cart)= 0.00000475 RMS(Int)= 0.00061168 Iteration 6 RMS(Cart)= 0.00000104 RMS(Int)= 0.00061191 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.00061197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02565 -0.00011 -0.00085 -0.00173 -0.00258 2.02307 R2 2.02515 0.00069 -0.00024 0.00539 0.00516 2.03031 R3 2.65906 0.00323 -0.00029 -0.00962 -0.00971 2.64935 R4 4.07919 -0.02758 0.00000 0.00000 0.00000 4.07919 R5 2.03355 0.00005 -0.00038 -0.00099 -0.00137 2.03219 R6 2.54760 -0.00110 -0.01386 0.02585 0.01180 2.55940 R7 2.02817 0.00010 0.00046 -0.00179 -0.00133 2.02683 R8 2.01511 0.00106 -0.00165 0.00764 0.00600 2.02111 R9 4.25945 0.02223 0.00000 0.00000 0.00000 4.25945 R10 3.87139 0.02206 0.33982 0.16784 0.51658 4.38796 R11 2.02988 -0.00203 0.00029 -0.00541 -0.00512 2.02475 R12 2.02408 0.00095 -0.00026 0.00948 0.00921 2.03329 R13 2.65994 0.00710 -0.00274 -0.00566 -0.00814 2.65180 R14 2.03267 0.00014 -0.00027 0.00039 0.00012 2.03280 R15 2.55519 0.00210 -0.00664 0.00896 0.00214 2.55733 R16 2.02810 0.00060 0.00084 0.00002 0.00086 2.02896 R17 1.96803 0.01283 -0.01701 0.04133 0.02615 1.99418 A1 2.05529 -0.00403 -0.00162 -0.04460 -0.06044 1.99485 A2 2.05686 0.00376 -0.03065 0.05052 0.00806 2.06492 A3 2.09596 -0.00219 -0.01621 -0.00606 -0.03409 2.06187 A4 2.05790 -0.00137 0.00205 0.00007 -0.00048 2.05742 A5 2.15235 0.00008 -0.00847 -0.01331 -0.02526 2.12709 A6 2.06705 0.00071 0.00237 0.00777 0.00763 2.07468 A7 2.11537 -0.00299 -0.00680 -0.00027 -0.01394 2.10143 A8 2.13212 0.00251 0.01268 -0.01896 -0.01274 2.11938 A9 1.72088 -0.01452 -0.00370 -0.08554 -0.09509 1.62579 A10 2.02636 -0.00026 -0.01143 0.00579 -0.00633 2.02003 A11 1.42022 0.00446 -0.08203 0.01092 -0.06942 1.35080 A12 1.68887 0.01544 0.13525 0.17261 0.30739 1.99626 A13 2.05493 -0.00488 -0.00303 -0.04740 -0.05871 1.99622 A14 2.03076 0.00742 -0.04097 0.13373 0.08550 2.11627 A15 2.11466 -0.00590 -0.00730 -0.04151 -0.05614 2.05852 A16 2.07070 -0.00633 0.00461 -0.03241 -0.02920 2.04149 A17 2.14364 0.00880 0.00026 0.01812 0.01600 2.15964 A18 2.06057 -0.00278 -0.01056 0.01549 0.00366 2.06423 A19 2.08226 -0.00211 -0.03667 0.04659 0.00777 2.09003 A20 2.14737 0.01087 0.04254 -0.01349 0.02632 2.17369 A21 2.04984 -0.00875 -0.00836 -0.03268 -0.04373 2.00612 A22 1.52367 -0.00152 -0.17368 -0.09304 -0.24787 1.27581 D1 -2.91625 0.00164 0.09920 -0.03651 0.05916 -2.85709 D2 0.34367 0.00741 0.16282 0.01778 0.17716 0.52083 D3 -0.19006 -0.00577 -0.09446 -0.04716 -0.13819 -0.32825 D4 3.06986 0.00000 -0.03084 0.00712 -0.02018 3.04968 D5 3.08451 -0.00505 -0.03885 -0.01747 -0.05731 3.02719 D6 -0.20927 -0.01105 -0.10151 -0.12576 -0.22682 -0.43608 D7 1.59959 -0.00135 0.06127 0.02063 0.07975 1.67934 D8 0.06183 0.00088 0.02508 0.03758 0.06236 0.12419 D9 3.05124 -0.00512 -0.03758 -0.07070 -0.10714 2.94410 D10 -1.42309 0.00458 0.12520 0.07568 0.19942 -1.22366 D11 -1.74202 -0.00425 -0.03989 -0.10226 -0.13935 -1.88137 D12 2.43868 -0.00286 -0.02308 -0.11038 -0.13942 2.29926 D13 0.42325 -0.00114 -0.00025 -0.09764 -0.09241 0.33084 D14 -2.90701 0.00412 0.09388 -0.05644 0.03546 -2.87155 D15 0.37526 0.00707 0.16957 -0.06769 0.10044 0.47571 D16 -0.20109 -0.00529 -0.09428 0.04520 -0.04765 -0.24874 D17 3.08118 -0.00234 -0.01859 0.03395 0.01733 3.09851 D18 3.09265 -0.00333 -0.01909 -0.04843 -0.06942 3.02323 D19 -0.14388 -0.00363 -0.11307 -0.04479 -0.15840 -0.30229 D20 0.09097 -0.00012 0.05586 -0.05597 -0.00117 0.08980 D21 3.13762 -0.00041 -0.03812 -0.05233 -0.09016 3.04746 D22 1.54739 0.00136 0.02663 0.07952 0.10193 1.64932 D23 -1.68749 0.00139 -0.06520 0.08713 0.01920 -1.66829 Item Value Threshold Converged? Maximum Force 0.017105 0.000450 NO RMS Force 0.005630 0.000300 NO Maximum Displacement 0.430893 0.001800 NO RMS Displacement 0.169547 0.001200 NO Predicted change in Energy=-1.828070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976783 -0.603814 3.746202 2 1 0 -3.071241 -1.630500 3.457936 3 1 0 -2.060976 -0.138654 3.431171 4 6 0 -4.136136 0.183126 3.792624 5 1 0 -4.017971 1.251730 3.816702 6 6 0 -5.349562 -0.347186 4.076713 7 1 0 -6.202555 0.289358 4.209333 8 1 0 -5.563905 -1.378975 3.894092 9 6 0 -2.695745 -0.826837 5.874791 10 1 0 -2.548533 0.218465 6.058325 11 1 0 -1.793844 -1.413133 5.898185 12 6 0 -3.901741 -1.461876 6.208664 13 1 0 -3.894940 -2.537152 6.238420 14 6 0 -5.095362 -0.826641 6.264417 15 1 0 -5.993874 -1.393571 6.419499 16 1 0 -5.213829 0.220255 6.324226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070562 0.000000 3 H 1.074393 1.801931 0.000000 4 C 1.401973 2.129614 2.130840 0.000000 5 H 2.128869 3.054874 2.431384 1.075387 0.000000 6 C 2.409393 2.687104 3.357827 1.354377 2.096967 7 H 3.379031 3.749077 4.235730 2.110691 2.419241 8 H 2.704801 2.543005 3.744757 2.118721 3.052296 9 C 2.158614 2.574502 2.616831 2.725834 3.210054 10 H 2.491075 3.233252 2.695771 2.766791 2.872586 11 H 2.585609 2.762935 2.789590 3.530972 4.047320 12 C 2.766864 2.878310 3.585219 2.932272 3.619205 13 H 3.285112 3.038353 4.122725 3.666062 4.498386 14 C 3.298399 3.552407 4.208100 2.837165 3.386990 15 H 4.107685 4.167587 5.096333 3.582965 4.204327 16 H 3.511363 4.028845 4.294073 2.751692 2.963392 6 7 8 9 10 6 C 0.000000 7 H 1.072554 0.000000 8 H 1.069525 1.813997 0.000000 9 C 3.241279 4.039475 3.529075 0.000000 10 H 3.477428 4.095811 4.040815 1.071453 0.000000 11 H 4.134868 5.018708 4.269768 1.075972 1.804803 12 C 2.807834 3.515379 2.850773 1.403272 2.162711 13 H 3.403654 4.175098 3.102047 2.120253 3.072242 14 C 2.254006 2.587412 2.478518 2.431043 2.760626 15 H 2.645507 2.785792 2.561790 3.390509 3.820927 16 H 2.322009 2.335622 2.930127 2.763899 2.678527 11 12 13 14 15 11 H 0.000000 12 C 2.131198 0.000000 13 H 2.407028 1.075710 0.000000 14 C 3.373147 1.353279 2.089866 0.000000 15 H 4.232305 2.103839 2.397101 1.073678 0.000000 16 H 3.813891 2.136467 3.057797 1.055273 1.794988 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 -1.155261 -1.104310 0.315515 2 1 0 -1.032962 -1.121957 1.378922 3 1 0 -1.613074 -1.986945 -0.091527 4 6 0 -1.424263 0.125001 -0.302517 5 1 0 -1.806587 0.109605 -1.307529 6 6 0 -0.973663 1.295817 0.207862 7 1 0 -1.102366 2.210718 -0.336898 8 1 0 -0.753051 1.402253 1.248960 9 6 0 0.901503 -1.296587 -0.310874 10 1 0 0.675849 -1.334956 -1.357593 11 1 0 1.155977 -2.247442 0.123676 12 6 0 1.438018 -0.140512 0.276335 13 1 0 1.874075 -0.247257 1.253889 14 6 0 1.234889 1.109023 -0.201957 15 1 0 1.583606 1.956727 0.357131 16 1 0 0.891205 1.328663 -1.175220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5726171 3.6679401 2.3291891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0538982532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.002738 0.019602 0.008740 Ang= 2.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724626. 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. SCF Done: E(RHF) = -231.612108124 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0018 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 0.005734618 0.001165095 0.026411400 2 1 0.000519945 -0.003598092 0.002318416 3 1 0.002139995 -0.000723214 0.002541092 4 6 -0.003367209 0.001014783 -0.004363469 5 1 0.000345175 0.000327187 0.001591812 6 6 -0.005506519 0.000378812 -0.007636637 7 1 -0.001952812 -0.000145324 -0.002736422 8 1 0.000185951 -0.001211839 -0.001205475 9 6 0.002268790 -0.001654521 -0.036569243 10 1 -0.002190163 0.000478723 0.003465191 11 1 0.000202181 0.001398496 0.000771255 12 6 0.002979027 0.001243717 0.008066115 13 1 -0.000525001 0.000012114 -0.000665365 14 6 -0.004981472 -0.009657436 -0.005714041 15 1 -0.000757498 0.000160566 0.002044999 16 1 0.004904993 0.010810932 0.011680370 ------------------------------------------------------------------- Cartesian Forces: Max 0.036569243 RMS 0.007600833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029141658 RMS 0.004849917 Search for a local minimum. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.80D-02 DEPred=-1.83D-02 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 8.62D-01 DXNew= 1.4270D+00 2.5845D+00 Trust test= 9.84D-01 RLast= 8.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00893 0.01727 0.01961 0.02311 Eigenvalues --- 0.02780 0.03050 0.03553 0.03705 0.04320 Eigenvalues --- 0.04950 0.07746 0.09006 0.09361 0.11943 Eigenvalues --- 0.12242 0.12438 0.13001 0.13480 0.15302 Eigenvalues --- 0.15511 0.18322 0.20862 0.22418 0.31084 Eigenvalues --- 0.34360 0.37117 0.39171 0.39264 0.39435 Eigenvalues --- 0.40202 0.40298 0.40319 0.40371 0.40516 Eigenvalues --- 0.42053 0.49034 0.54554 0.80816 1.00790 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.99268457D-03 EMin= 3.46692761D-03 Quartic linear search produced a step of 0.17044. Iteration 1 RMS(Cart)= 0.09247333 RMS(Int)= 0.00821575 Iteration 2 RMS(Cart)= 0.01418742 RMS(Int)= 0.00270027 Iteration 3 RMS(Cart)= 0.00033069 RMS(Int)= 0.00269779 Iteration 4 RMS(Cart)= 0.00000479 RMS(Int)= 0.00269779 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00269779 Iteration 1 RMS(Cart)= 0.00090264 RMS(Int)= 0.00022132 Iteration 2 RMS(Cart)= 0.00017625 RMS(Int)= 0.00023815 Iteration 3 RMS(Cart)= 0.00003574 RMS(Int)= 0.00024525 Iteration 4 RMS(Cart)= 0.00000723 RMS(Int)= 0.00024682 Iteration 5 RMS(Cart)= 0.00000146 RMS(Int)= 0.00024714 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00024720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02307 0.00278 -0.00044 0.00821 0.00777 2.03084 R2 2.03031 0.00077 0.00088 0.00283 0.00371 2.03402 R3 2.64935 0.00380 -0.00165 0.01092 0.00967 2.65901 R4 4.07919 -0.02914 0.00000 0.00000 0.00000 4.07919 R5 2.03219 0.00040 -0.00023 0.00154 0.00131 2.03349 R6 2.55940 0.00193 0.00201 0.00629 0.00798 2.56738 R7 2.02683 0.00113 -0.00023 0.00146 0.00123 2.02807 R8 2.02111 0.00134 0.00102 0.00505 0.00607 2.02718 R9 4.25945 0.00477 0.00000 0.00000 0.00000 4.25945 R10 4.38796 0.00746 0.08805 0.17992 0.26965 4.65761 R11 2.02475 0.00076 -0.00087 0.00610 0.00522 2.02998 R12 2.03329 -0.00058 0.00157 -0.00608 -0.00451 2.02878 R13 2.65180 0.00310 -0.00139 0.00591 0.00501 2.65680 R14 2.03280 -0.00003 0.00002 -0.00022 -0.00019 2.03260 R15 2.55733 0.00632 0.00036 0.01392 0.01387 2.57120 R16 2.02896 0.00084 0.00015 -0.00134 -0.00119 2.02777 R17 1.99418 0.01022 0.00446 0.02095 0.02551 2.01969 A1 1.99485 -0.00107 -0.01030 -0.00860 -0.02220 1.97266 A2 2.06492 0.00153 0.00137 0.04926 0.04772 2.11263 A3 2.06187 0.00309 -0.00581 0.03580 0.02707 2.08894 A4 2.05742 -0.00112 -0.00008 -0.00817 -0.00859 2.04883 A5 2.12709 0.00098 -0.00431 0.00292 -0.00324 2.12385 A6 2.07468 -0.00045 0.00130 0.00024 0.00148 2.07616 A7 2.10143 -0.00061 -0.00238 0.00226 0.00031 2.10174 A8 2.11938 0.00143 -0.00217 0.00285 0.00164 2.12102 A9 1.62579 -0.00860 -0.01621 -0.09350 -0.11574 1.51006 A10 2.02003 -0.00074 -0.00108 -0.00664 -0.01088 2.00914 A11 1.35080 0.00741 -0.01183 0.07045 0.06167 1.41247 A12 1.99626 0.00165 0.05239 0.03917 0.09237 2.08863 A13 1.99622 0.00109 -0.01001 0.01541 -0.00115 1.99507 A14 2.11627 -0.00588 0.01457 -0.12055 -0.11115 2.00512 A15 2.05852 0.00302 -0.00957 0.02669 0.01206 2.07058 A16 2.04149 -0.00093 -0.00498 0.03107 0.02581 2.06730 A17 2.15964 0.00264 0.00273 -0.04626 -0.04563 2.11401 A18 2.06423 -0.00186 0.00062 0.00706 0.00785 2.07208 A19 2.09003 -0.00012 0.00133 0.00140 -0.00182 2.08821 A20 2.17369 0.00077 0.00449 -0.07258 -0.07375 2.09994 A21 2.00612 -0.00111 -0.00745 0.04414 0.02971 2.03583 A22 1.27581 -0.00184 -0.04225 -0.08364 -0.12256 1.15324 D1 -2.85709 -0.00447 0.01008 -0.03935 -0.03035 -2.88744 D2 0.52083 -0.00152 0.03020 -0.01506 0.01490 0.53573 D3 -0.32825 0.00118 -0.02355 0.08741 0.06409 -0.26416 D4 3.04968 0.00413 -0.00344 0.11170 0.10934 -3.12417 D5 3.02719 -0.00210 -0.00977 0.02382 0.01140 3.03860 D6 -0.43608 -0.00193 -0.03866 0.01694 -0.02200 -0.45808 D7 1.67934 -0.00569 0.01359 -0.00278 0.00914 1.68848 D8 0.12419 0.00096 0.01063 0.04943 0.05866 0.18285 D9 2.94410 0.00113 -0.01826 0.04256 0.02526 2.96936 D10 -1.22366 -0.00263 0.03399 0.02283 0.05639 -1.16727 D11 -1.88137 -0.00012 -0.02375 -0.12047 -0.13998 -2.02135 D12 2.29926 -0.00095 -0.02376 -0.13925 -0.15908 2.14018 D13 0.33084 -0.00300 -0.01575 -0.15791 -0.17703 0.15381 D14 -2.87155 0.00163 0.00604 0.07879 0.08225 -2.78930 D15 0.47571 0.00272 0.01712 0.12369 0.13975 0.61546 D16 -0.24874 -0.00177 -0.00812 -0.08336 -0.09042 -0.33916 D17 3.09851 -0.00068 0.00295 -0.03846 -0.03292 3.06560 D18 3.02323 0.00111 -0.01183 0.09631 0.08056 3.10379 D19 -0.30229 -0.00214 -0.02700 -0.08349 -0.11040 -0.41269 D20 0.08980 0.00210 -0.00020 0.13924 0.13627 0.22606 D21 3.04746 -0.00115 -0.01537 -0.04056 -0.05469 2.99277 D22 1.64932 0.00295 0.01737 0.09442 0.10528 1.75460 D23 -1.66829 -0.00009 0.00327 -0.08100 -0.08272 -1.75102 Item Value Threshold Converged? Maximum Force 0.009853 0.000450 NO RMS Force 0.002989 0.000300 NO Maximum Displacement 0.333383 0.001800 NO RMS Displacement 0.096634 0.001200 NO Predicted change in Energy=-5.148638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991269 -0.574579 3.722656 2 1 0 -2.993911 -1.603090 3.411073 3 1 0 -2.057781 -0.076903 3.524001 4 6 0 -4.182842 0.172269 3.770308 5 1 0 -4.093959 1.241434 3.853556 6 6 0 -5.380445 -0.410961 4.037477 7 1 0 -6.261369 0.189200 4.162194 8 1 0 -5.561490 -1.445619 3.819595 9 6 0 -2.688178 -0.865550 5.839986 10 1 0 -2.575861 0.152071 6.165218 11 1 0 -1.787569 -1.447711 5.890756 12 6 0 -3.903704 -1.471819 6.202682 13 1 0 -3.958130 -2.546017 6.210793 14 6 0 -5.061486 -0.758160 6.241624 15 1 0 -5.981593 -1.252375 6.487769 16 1 0 -5.037410 0.302407 6.371610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074674 0.000000 3 H 1.076357 1.793973 0.000000 4 C 1.407089 2.166680 2.153750 0.000000 5 H 2.128606 3.081754 2.447987 1.076078 0.000000 6 C 2.415377 2.740273 3.378661 1.358598 2.102208 7 H 3.386755 3.801679 4.260077 2.115216 2.429017 8 H 2.715537 2.604639 3.773160 2.126185 3.061871 9 C 2.158614 2.556767 2.526490 2.755840 3.218929 10 H 2.581993 3.292517 2.701271 2.884161 2.972391 11 H 2.629051 2.761926 2.748393 3.585801 4.086700 12 C 2.790717 2.939053 3.539570 2.949133 3.593929 13 H 3.318465 3.107613 4.114207 3.659992 4.463160 14 C 3.265685 3.605661 4.107533 2.783004 3.261495 15 H 4.128837 4.302941 5.055884 3.556643 4.089171 16 H 3.460167 4.070821 4.138955 2.741166 2.848239 6 7 8 9 10 6 C 0.000000 7 H 1.073208 0.000000 8 H 1.072739 1.811033 0.000000 9 C 3.271695 4.085973 3.560110 0.000000 10 H 3.565105 4.194812 4.119289 1.074217 0.000000 11 H 4.173518 5.067770 4.304903 1.073586 1.804449 12 C 2.827419 3.532868 2.903109 1.405921 2.097996 13 H 3.362254 4.121053 3.082121 2.138748 3.031901 14 C 2.254006 2.580937 2.566871 2.409447 2.648148 15 H 2.659566 2.750402 2.707949 3.378733 3.698043 16 H 2.464699 2.528321 3.137361 2.676871 2.474757 11 12 13 14 15 11 H 0.000000 12 C 2.139137 0.000000 13 H 2.453576 1.075607 0.000000 14 C 3.364093 1.360620 2.101138 0.000000 15 H 4.240804 2.108804 2.417567 1.073048 0.000000 16 H 3.722311 2.112274 3.050283 1.068774 1.822723 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 -1.027460 -1.237757 0.264349 2 1 0 -0.934672 -1.336382 1.330457 3 1 0 -1.259590 -2.167478 -0.225835 4 6 0 -1.430004 -0.022533 -0.319679 5 1 0 -1.735119 -0.046207 -1.351322 6 6 0 -1.141275 1.174913 0.253513 7 1 0 -1.374399 2.090954 -0.254716 8 1 0 -0.985748 1.267682 1.310855 9 6 0 1.067825 -1.184823 -0.251975 10 1 0 1.007313 -1.192268 -1.324461 11 1 0 1.458298 -2.089180 0.174938 12 6 0 1.450212 0.045643 0.310472 13 1 0 1.846026 0.050913 1.310589 14 6 0 1.056754 1.224583 -0.243222 15 1 0 1.333139 2.149476 0.225412 16 1 0 0.788442 1.272328 -1.276666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5672721 3.6426826 2.3279736 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5419960703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997996 0.000118 0.007736 -0.062810 Ang= 7.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724586. 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. SCF Done: E(RHF) = -231.613886412 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0022 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 0.010891761 0.001841118 0.032561221 2 1 -0.004314210 0.000086572 0.002111708 3 1 -0.002609289 0.001782498 -0.003083973 4 6 0.005316417 -0.005089205 -0.003639255 5 1 -0.000413785 -0.000489596 0.000136687 6 6 -0.004072154 0.002149231 -0.002245696 7 1 -0.000989433 0.000332194 -0.001868446 8 1 0.002044799 -0.000224480 0.002018283 9 6 -0.008238125 0.000954481 -0.016681103 10 1 0.004000170 0.003086097 -0.007490011 11 1 0.001461617 -0.000359330 -0.003556352 12 6 -0.000459372 -0.001802477 -0.004086031 13 1 -0.000101170 -0.000198562 -0.000390009 14 6 0.001277913 -0.005659489 0.004789271 15 1 -0.002424930 0.002082708 -0.001180430 16 1 -0.001370208 0.001508242 0.002604135 ------------------------------------------------------------------- Cartesian Forces: Max 0.032561221 RMS 0.006249793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028533754 RMS 0.005574515 Search for a local minimum. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.78D-03 DEPred=-5.15D-03 R= 3.45D-01 Trust test= 3.45D-01 RLast= 5.79D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.01251 0.01721 0.01982 0.02183 Eigenvalues --- 0.02729 0.03186 0.03584 0.04280 0.04885 Eigenvalues --- 0.05586 0.07592 0.08947 0.09331 0.11608 Eigenvalues --- 0.12208 0.12576 0.12915 0.14255 0.15277 Eigenvalues --- 0.15607 0.18326 0.20416 0.22555 0.29998 Eigenvalues --- 0.34502 0.36239 0.39173 0.39269 0.39446 Eigenvalues --- 0.40192 0.40212 0.40315 0.40368 0.40489 Eigenvalues --- 0.41742 0.49273 0.54037 0.80472 1.03467 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.05960076D-03 EMin= 3.48850890D-03 Quartic linear search produced a step of -0.35220. Iteration 1 RMS(Cart)= 0.05620169 RMS(Int)= 0.00329984 Iteration 2 RMS(Cart)= 0.00417780 RMS(Int)= 0.00131015 Iteration 3 RMS(Cart)= 0.00002489 RMS(Int)= 0.00131011 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00131011 Iteration 1 RMS(Cart)= 0.00029578 RMS(Int)= 0.00007161 Iteration 2 RMS(Cart)= 0.00005792 RMS(Int)= 0.00007710 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00007948 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00008002 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00008013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03084 -0.00068 -0.00274 0.00077 -0.00197 2.02887 R2 2.03402 -0.00087 -0.00131 0.00033 -0.00098 2.03304 R3 2.65901 -0.00417 -0.00340 -0.00376 -0.00732 2.65170 R4 4.07919 -0.02853 0.00000 0.00000 0.00000 4.07919 R5 2.03349 -0.00051 -0.00046 0.00178 0.00132 2.03481 R6 2.56738 0.00512 -0.00281 0.01191 0.00924 2.57662 R7 2.02807 0.00078 -0.00043 0.00250 0.00206 2.03013 R8 2.02718 -0.00054 -0.00214 -0.00020 -0.00234 2.02485 R9 4.25945 0.00121 0.00000 0.00000 0.00000 4.25946 R10 4.65761 -0.00068 -0.09497 0.22624 0.13091 4.78852 R11 2.02998 0.00107 -0.00184 0.00375 0.00191 2.03189 R12 2.02878 0.00125 0.00159 0.00231 0.00390 2.03268 R13 2.65680 0.00093 -0.00176 -0.00395 -0.00589 2.65091 R14 2.03260 0.00020 0.00007 0.00046 0.00052 2.03313 R15 2.57120 0.00183 -0.00489 0.01360 0.00885 2.58005 R16 2.02777 0.00085 0.00042 0.00259 0.00301 2.03078 R17 2.01969 0.00575 -0.00899 0.01691 0.00792 2.02761 A1 1.97266 0.00455 0.00782 0.00626 0.01475 1.98740 A2 2.11263 -0.00408 -0.01681 0.00131 -0.01491 2.09772 A3 2.08894 -0.00210 -0.00953 -0.00147 -0.01041 2.07853 A4 2.04883 -0.00470 0.00302 -0.01713 -0.01416 2.03467 A5 2.12385 0.00870 0.00114 0.02894 0.03069 2.15455 A6 2.07616 -0.00383 -0.00052 -0.01367 -0.01435 2.06182 A7 2.10174 -0.00289 -0.00011 -0.01127 -0.01357 2.08818 A8 2.12102 0.00215 -0.00058 -0.01414 -0.01571 2.10530 A9 1.51006 0.00078 0.04076 0.01833 0.06203 1.57208 A10 2.00914 0.00046 0.00383 0.00139 0.00591 2.01505 A11 1.41247 0.00405 -0.02172 0.05353 0.03147 1.44394 A12 2.08863 -0.00508 -0.03253 -0.00363 -0.03640 2.05223 A13 1.99507 -0.00358 0.00040 -0.00780 -0.01207 1.98300 A14 2.00512 0.01120 0.03915 0.05776 0.09278 2.09790 A15 2.07058 0.00053 -0.00425 0.02803 0.01965 2.09024 A16 2.06730 -0.00337 -0.00909 -0.00584 -0.01489 2.05241 A17 2.11401 0.00500 0.01607 0.01835 0.03512 2.14913 A18 2.07208 -0.00208 -0.00276 -0.02254 -0.02545 2.04663 A19 2.08821 -0.00065 0.00064 -0.02265 -0.02106 2.06715 A20 2.09994 0.01123 0.02598 0.00727 0.03432 2.13426 A21 2.03583 -0.00932 -0.01046 -0.03022 -0.03863 1.99720 A22 1.15324 0.00082 0.04317 -0.10126 -0.05845 1.09479 D1 -2.88744 -0.00134 0.01069 -0.02048 -0.00947 -2.89691 D2 0.53573 -0.00134 -0.00525 -0.01046 -0.01574 0.51999 D3 -0.26416 -0.00365 -0.02257 -0.00523 -0.02777 -0.29193 D4 -3.12417 -0.00366 -0.03851 0.00479 -0.03404 3.12498 D5 3.03860 0.00023 -0.00402 0.05340 0.04996 3.08856 D6 -0.45808 -0.00064 0.00775 -0.02667 -0.01869 -0.47677 D7 1.68848 -0.00558 -0.00322 -0.02302 -0.02536 1.66312 D8 0.18285 0.00032 -0.02066 0.06396 0.04343 0.22628 D9 2.96936 -0.00055 -0.00890 -0.01611 -0.02523 2.94413 D10 -1.16727 -0.00549 -0.01986 -0.01245 -0.03190 -1.19917 D11 -2.02135 -0.00642 0.04930 0.02841 0.07733 -1.94402 D12 2.14018 -0.00259 0.05603 0.05317 0.10638 2.24656 D13 0.15381 -0.00497 0.06235 0.02228 0.08608 0.23990 D14 -2.78930 -0.00741 -0.02897 -0.08726 -0.11690 -2.90620 D15 0.61546 -0.00512 -0.04922 -0.04034 -0.09081 0.52465 D16 -0.33916 0.00276 0.03185 0.01944 0.05253 -0.28664 D17 3.06560 0.00506 0.01159 0.06635 0.07862 -3.13897 D18 3.10379 -0.00568 -0.02837 0.01907 -0.00779 3.09599 D19 -0.41269 -0.00383 0.03888 -0.12610 -0.08728 -0.49997 D20 0.22606 -0.00319 -0.04799 0.06363 0.01671 0.24277 D21 2.99277 -0.00134 0.01926 -0.08154 -0.06278 2.92999 D22 1.75460 -0.00789 -0.03708 0.06254 0.02777 1.78237 D23 -1.75102 -0.00446 0.02914 -0.07716 -0.04594 -1.79695 Item Value Threshold Converged? Maximum Force 0.011203 0.000450 NO RMS Force 0.004240 0.000300 NO Maximum Displacement 0.206351 0.001800 NO RMS Displacement 0.056620 0.001200 NO Predicted change in Energy=-2.541987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966782 -0.572597 3.741440 2 1 0 -2.973369 -1.611340 3.470045 3 1 0 -2.051202 -0.064119 3.495284 4 6 0 -4.165320 0.156532 3.771372 5 1 0 -4.076021 1.228524 3.819402 6 6 0 -5.377243 -0.400940 4.053452 7 1 0 -6.249656 0.223600 4.107911 8 1 0 -5.563725 -1.435511 3.846076 9 6 0 -2.690426 -0.862789 5.862531 10 1 0 -2.511256 0.174794 6.080337 11 1 0 -1.795417 -1.458964 5.838943 12 6 0 -3.913217 -1.455881 6.210206 13 1 0 -3.972404 -2.529738 6.180960 14 6 0 -5.090229 -0.765738 6.259147 15 1 0 -5.990052 -1.304537 6.493384 16 1 0 -5.130678 0.283300 6.480806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073631 0.000000 3 H 1.075839 1.801367 0.000000 4 C 1.403217 2.153350 2.143457 0.000000 5 H 2.116726 3.066385 2.424020 1.076777 0.000000 6 C 2.436625 2.753913 3.389329 1.363488 2.098359 7 H 3.397866 3.808928 4.252659 2.112395 2.412011 8 H 2.738555 2.623406 3.787029 2.120310 3.051402 9 C 2.158614 2.522771 2.578825 2.754500 3.235404 10 H 2.497306 3.196474 2.636518 2.840349 2.944599 11 H 2.560716 2.649994 2.739299 3.535692 4.062302 12 C 2.787604 2.901027 3.574199 2.934508 3.598399 13 H 3.285260 3.031598 4.121062 3.613776 4.439845 14 C 3.299270 3.602114 4.167361 2.809815 3.310295 15 H 4.153203 4.281948 5.103114 3.587996 4.150914 16 H 3.594319 4.160327 4.303163 2.879065 3.014767 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.071502 1.814307 0.000000 9 C 3.271858 4.114250 3.556677 0.000000 10 H 3.557192 4.227113 4.111274 1.075230 0.000000 11 H 4.139670 5.066334 4.262888 1.075650 1.799962 12 C 2.812092 3.563601 2.883349 1.402802 2.154405 13 H 3.321392 4.130894 3.030069 2.126871 3.075642 14 C 2.254007 2.636452 2.548668 2.434292 2.750941 15 H 2.673067 2.844834 2.684613 3.388310 3.802769 16 H 2.533974 2.624178 3.175476 2.765974 2.652078 11 12 13 14 15 11 H 0.000000 12 C 2.150098 0.000000 13 H 2.450062 1.075884 0.000000 14 C 3.393069 1.365302 2.089818 0.000000 15 H 4.248188 2.101508 2.381098 1.074640 0.000000 16 H 3.817255 2.140137 3.056909 1.072964 1.805522 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 -1.131985 -1.155600 0.259477 2 1 0 -1.006952 -1.255496 1.321114 3 1 0 -1.502261 -2.044229 -0.220798 4 6 0 -1.426508 0.096363 -0.301651 5 1 0 -1.767482 0.098352 -1.323013 6 6 0 -1.019126 1.278350 0.242451 7 1 0 -1.237236 2.199937 -0.264724 8 1 0 -0.844635 1.362765 1.296275 9 6 0 0.959962 -1.278472 -0.258474 10 1 0 0.793728 -1.354520 -1.318051 11 1 0 1.197551 -2.217661 0.208966 12 6 0 1.440803 -0.083157 0.296382 13 1 0 1.801366 -0.113656 1.309590 14 6 0 1.179171 1.145839 -0.237628 15 1 0 1.550139 2.015379 0.273385 16 1 0 1.001882 1.289184 -1.286090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103632 3.6577387 2.3101530 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0899754122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998941 -0.000203 -0.001044 0.045993 Ang= -5.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724588. 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. SCF Done: E(RHF) = -231.615204114 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0023 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 -0.000772090 -0.001846627 0.024716954 2 1 -0.002280152 -0.000280259 0.000286101 3 1 -0.000913951 0.000437893 0.000618468 4 6 0.006311809 0.001318175 -0.001745069 5 1 -0.000747238 -0.000079389 -0.000318892 6 6 -0.000608716 0.000385982 -0.001619845 7 1 -0.000492281 -0.000953462 0.000916881 8 1 0.000245889 -0.001132181 0.002013534 9 6 -0.003175026 0.003118469 -0.024477656 10 1 -0.002505065 -0.001088724 0.001491674 11 1 -0.001409204 -0.001113464 0.001410187 12 6 0.005224237 0.001939093 -0.002949579 13 1 0.001472432 -0.000308530 0.000460467 14 6 -0.001242828 -0.001396720 0.004383325 15 1 -0.001988908 0.001134499 -0.002762348 16 1 0.002881092 -0.000134756 -0.002424203 ------------------------------------------------------------------- Cartesian Forces: Max 0.024716954 RMS 0.005407153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022525547 RMS 0.003587217 Search for a local minimum. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.32D-03 DEPred=-2.54D-03 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 2.4000D+00 1.0540D+00 Trust test= 5.18D-01 RLast= 3.51D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.01258 0.01722 0.02010 0.02198 Eigenvalues --- 0.02785 0.03188 0.03561 0.04105 0.04838 Eigenvalues --- 0.05438 0.07510 0.09005 0.09386 0.11219 Eigenvalues --- 0.12235 0.12655 0.12862 0.14253 0.15282 Eigenvalues --- 0.15580 0.18454 0.20342 0.22166 0.29657 Eigenvalues --- 0.34653 0.36197 0.39166 0.39274 0.39453 Eigenvalues --- 0.40127 0.40233 0.40329 0.40384 0.40487 Eigenvalues --- 0.41777 0.49178 0.54485 0.80561 1.04057 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.11834862D-03 EMin= 5.41339100D-03 Quartic linear search produced a step of -0.30618. Iteration 1 RMS(Cart)= 0.08501732 RMS(Int)= 0.00844954 Iteration 2 RMS(Cart)= 0.01817848 RMS(Int)= 0.00298801 Iteration 3 RMS(Cart)= 0.00018007 RMS(Int)= 0.00298426 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00298426 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00298426 Iteration 1 RMS(Cart)= 0.00017523 RMS(Int)= 0.00003049 Iteration 2 RMS(Cart)= 0.00002045 RMS(Int)= 0.00003223 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00003291 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00003305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 0.00021 0.00060 -0.00196 -0.00136 2.02751 R2 2.03304 -0.00071 0.00030 -0.00508 -0.00478 2.02826 R3 2.65170 -0.00662 0.00224 -0.01027 -0.00784 2.64386 R4 4.07919 -0.02253 0.00000 0.00000 0.00000 4.07919 R5 2.03481 -0.00016 -0.00040 -0.00161 -0.00202 2.03279 R6 2.57662 -0.00038 -0.00283 0.00814 0.00517 2.58179 R7 2.03013 -0.00011 -0.00063 0.00026 -0.00037 2.02976 R8 2.02485 0.00066 0.00072 -0.00385 -0.00314 2.02171 R9 4.25946 -0.00204 0.00000 0.00000 0.00000 4.25945 R10 4.78852 -0.00080 -0.04008 -0.13708 -0.17759 4.61093 R11 2.03189 -0.00117 -0.00059 0.00118 0.00059 2.03248 R12 2.03268 -0.00059 -0.00119 0.00107 -0.00013 2.03256 R13 2.65091 -0.00470 0.00180 -0.00088 0.00108 2.65199 R14 2.03313 0.00021 -0.00016 0.00022 0.00006 2.03318 R15 2.58005 0.00246 -0.00271 -0.00092 -0.00379 2.57626 R16 2.03078 0.00049 -0.00092 0.00024 -0.00068 2.03009 R17 2.02761 0.00068 -0.00242 0.01936 0.01690 2.04451 A1 1.98740 0.00212 -0.00452 0.03529 0.02844 2.01585 A2 2.09772 -0.00264 0.00457 -0.07133 -0.06867 2.02905 A3 2.07853 0.00029 0.00319 -0.01583 -0.01453 2.06399 A4 2.03467 0.00384 0.00434 0.02005 0.02439 2.05906 A5 2.15455 -0.00707 -0.00940 -0.02988 -0.03992 2.11463 A6 2.06182 0.00280 0.00439 0.00433 0.00891 2.07072 A7 2.08818 0.00132 0.00415 0.01889 0.02488 2.11306 A8 2.10530 0.00059 0.00481 -0.02086 -0.01594 2.08936 A9 1.57208 -0.00364 -0.01899 -0.05750 -0.07927 1.49282 A10 2.01505 -0.00067 -0.00181 -0.00894 -0.01165 2.00340 A11 1.44394 0.00254 -0.00964 0.08667 0.07825 1.52218 A12 2.05223 -0.00130 0.01114 0.01185 0.02185 2.07408 A13 1.98300 0.00298 0.00370 -0.00192 0.00348 1.98649 A14 2.09790 -0.00308 -0.02841 0.03882 0.01195 2.10985 A15 2.09024 -0.00149 -0.00602 0.00672 0.00224 2.09248 A16 2.05241 -0.00064 0.00456 0.00048 0.00509 2.05750 A17 2.14913 -0.00127 -0.01075 -0.02828 -0.03964 2.10950 A18 2.04663 0.00210 0.00779 0.03318 0.04121 2.08784 A19 2.06715 0.00336 0.00645 0.12420 0.11993 2.18708 A20 2.13426 -0.00283 -0.01051 -0.03590 -0.05817 2.07610 A21 1.99720 0.00037 0.01183 0.01267 0.01243 2.00964 A22 1.09479 -0.00063 0.01790 0.06168 0.07856 1.17335 D1 -2.89691 -0.00073 0.00290 0.05642 0.05845 -2.83846 D2 0.51999 0.00051 0.00482 0.07820 0.08270 0.60269 D3 -0.29193 -0.00058 0.00850 -0.04022 -0.03139 -0.32331 D4 3.12498 0.00066 0.01042 -0.01844 -0.00715 3.11783 D5 3.08856 -0.00238 -0.01530 0.02320 0.00694 3.09550 D6 -0.47677 0.00081 0.00572 -0.00828 -0.00314 -0.47991 D7 1.66312 -0.00311 0.00776 -0.04218 -0.03424 1.62888 D8 0.22628 -0.00124 -0.01330 0.04310 0.02913 0.25541 D9 2.94413 0.00195 0.00772 0.01163 0.01905 2.96319 D10 -1.19917 -0.00197 0.00977 -0.02227 -0.01205 -1.21121 D11 -1.94402 0.00130 -0.02368 -0.11163 -0.13521 -2.07923 D12 2.24656 -0.00038 -0.03257 -0.13291 -0.16266 2.08390 D13 0.23990 -0.00080 -0.02636 -0.16880 -0.19620 0.04369 D14 -2.90620 0.00176 0.03579 -0.03009 0.00570 -2.90050 D15 0.52465 0.00062 0.02780 -0.05751 -0.02906 0.49560 D16 -0.28664 -0.00082 -0.01608 0.06351 0.04678 -0.23986 D17 -3.13897 -0.00195 -0.02407 0.03609 0.01202 -3.12695 D18 3.09599 -0.00058 0.00239 -0.12721 -0.12886 2.96713 D19 -0.49997 0.00184 0.02672 0.13389 0.16336 -0.33661 D20 0.24277 -0.00129 -0.00511 -0.14954 -0.15835 0.08441 D21 2.92999 0.00113 0.01922 0.11156 0.13386 3.06385 D22 1.78237 0.00024 -0.00850 -0.04012 -0.04573 1.73664 D23 -1.79695 0.00334 0.01406 0.23884 0.24595 -1.55100 Item Value Threshold Converged? Maximum Force 0.006733 0.000450 NO RMS Force 0.002126 0.000300 NO Maximum Displacement 0.280902 0.001800 NO RMS Displacement 0.084535 0.001200 NO Predicted change in Energy=-2.215720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991452 -0.540098 3.788577 2 1 0 -3.048874 -1.560105 3.460815 3 1 0 -2.085839 -0.023280 3.534105 4 6 0 -4.190324 0.181040 3.780421 5 1 0 -4.133824 1.254435 3.822608 6 6 0 -5.381123 -0.423905 4.067840 7 1 0 -6.294973 0.139464 4.102334 8 1 0 -5.505380 -1.468753 3.874408 9 6 0 -2.676890 -0.898850 5.893799 10 1 0 -2.497064 0.140758 6.102776 11 1 0 -1.782171 -1.494213 5.850240 12 6 0 -3.900952 -1.499267 6.226406 13 1 0 -3.955390 -2.573675 6.209816 14 6 0 -5.049969 -0.766895 6.270846 15 1 0 -6.040740 -1.171196 6.365659 16 1 0 -4.982030 0.309135 6.360647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072912 0.000000 3 H 1.073309 1.815114 0.000000 4 C 1.399071 2.106334 2.128679 0.000000 5 H 2.127562 3.038034 2.431056 1.075709 0.000000 6 C 2.408737 2.664360 3.362182 1.366226 2.105402 7 H 3.387255 3.719844 4.250432 2.129532 2.447850 8 H 2.681343 2.492755 3.728063 2.111877 3.049525 9 C 2.158614 2.548538 2.585367 2.814785 3.324023 10 H 2.462418 3.190202 2.606547 2.874384 3.019673 11 H 2.573548 2.705223 2.760496 3.590240 4.146882 12 C 2.773122 2.894518 3.566743 2.981612 3.662697 13 H 3.305603 3.066937 4.142362 3.680436 4.514978 14 C 3.232736 3.539751 4.102289 2.799962 3.304385 15 H 4.042004 4.188154 4.997664 3.454858 3.998390 16 H 3.361420 3.954767 4.060513 2.701995 2.838078 6 7 8 9 10 6 C 0.000000 7 H 1.074102 0.000000 8 H 1.069842 1.806036 0.000000 9 C 3.297360 4.168689 3.521802 0.000000 10 H 3.574578 4.292537 4.075060 1.075543 0.000000 11 H 4.156316 5.107783 4.215073 1.075582 1.802215 12 C 2.829615 3.595616 2.847282 1.403373 2.162375 13 H 3.352952 4.156471 3.012881 2.130603 3.083231 14 C 2.254006 2.659693 2.538291 2.406466 2.714664 15 H 2.504698 2.627757 2.565440 3.407684 3.787871 16 H 2.439998 2.617744 3.100994 2.644021 2.503978 11 12 13 14 15 11 H 0.000000 12 C 2.151920 0.000000 13 H 2.453041 1.075914 0.000000 14 C 3.374078 1.363298 2.113358 0.000000 15 H 4.301791 2.169266 2.517919 1.074280 0.000000 16 H 3.708325 2.111177 3.063875 1.081906 1.819965 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875661 -1.314335 0.247668 2 1 0 -0.787078 -1.338489 1.316644 3 1 0 -1.088339 -2.256811 -0.219769 4 6 0 -1.444996 -0.159769 -0.300268 5 1 0 -1.809017 -0.207654 -1.311379 6 6 0 -1.236260 1.067207 0.263232 7 1 0 -1.639234 1.957603 -0.182305 8 1 0 -1.034114 1.141989 1.311138 9 6 0 1.214090 -1.081006 -0.240301 10 1 0 1.040957 -1.205545 -1.294487 11 1 0 1.616832 -1.955091 0.239960 12 6 0 1.453499 0.189627 0.305255 13 1 0 1.841218 0.242042 1.307511 14 6 0 0.938488 1.309337 -0.277495 15 1 0 0.945216 2.293081 0.154107 16 1 0 0.618598 1.262507 -1.309966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5952117 3.6223336 2.3211935 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5454227398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995496 0.005195 -0.004799 -0.094540 Ang= 10.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724571. 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. SCF Done: E(RHF) = -231.612654614 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0022 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 0.003332542 -0.005148060 0.017058807 2 1 0.004737378 -0.002433343 0.002482359 3 1 0.002406991 -0.001602390 0.000047117 4 6 -0.004778957 0.000887831 0.008347964 5 1 -0.000584778 0.000534902 -0.000233495 6 6 0.002972654 0.002595774 -0.010814848 7 1 0.000528023 0.001129544 0.002260750 8 1 -0.000014927 -0.002702341 0.001911549 9 6 -0.001866889 0.005920597 -0.032625676 10 1 -0.002853733 -0.002297111 0.004447970 11 1 -0.001328838 -0.000664811 0.001451036 12 6 -0.003657880 0.002082417 0.002407109 13 1 -0.000591035 0.000571753 -0.000481573 14 6 -0.000916203 0.013495193 -0.011331567 15 1 0.004623307 -0.004468887 0.008798588 16 1 -0.002007654 -0.007901069 0.006273909 ------------------------------------------------------------------- Cartesian Forces: Max 0.032625676 RMS 0.006946990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.025619478 RMS 0.004762706 Search for a local minimum. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 2.55D-03 DEPred=-2.22D-03 R=-1.15D+00 Trust test=-1.15D+00 RLast= 5.75D-01 DXMaxT set to 7.14D-01 ITU= -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01233 0.01686 0.01936 0.02091 0.02196 Eigenvalues --- 0.02697 0.03201 0.03799 0.04434 0.05101 Eigenvalues --- 0.05527 0.07402 0.08971 0.09550 0.11500 Eigenvalues --- 0.12315 0.12631 0.13068 0.14401 0.15331 Eigenvalues --- 0.15804 0.18373 0.20444 0.22147 0.30207 Eigenvalues --- 0.34205 0.36984 0.39177 0.39314 0.39486 Eigenvalues --- 0.40144 0.40234 0.40325 0.40462 0.40489 Eigenvalues --- 0.41775 0.49280 0.53829 0.82367 1.04988 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.86020505D-04 EMin= 1.23289509D-02 Quartic linear search produced a step of -0.71645. Iteration 1 RMS(Cart)= 0.05582069 RMS(Int)= 0.00379815 Iteration 2 RMS(Cart)= 0.00779426 RMS(Int)= 0.00067113 Iteration 3 RMS(Cart)= 0.00003394 RMS(Int)= 0.00067066 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00067066 Iteration 1 RMS(Cart)= 0.00001091 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02751 0.00130 0.00097 -0.00039 0.00059 2.02810 R2 2.02826 0.00125 0.00343 -0.00135 0.00208 2.03034 R3 2.64386 0.00829 0.00561 -0.00594 -0.00031 2.64355 R4 4.07919 -0.02562 0.00000 0.00000 0.00000 4.07919 R5 2.03279 0.00049 0.00145 -0.00096 0.00049 2.03328 R6 2.58179 -0.00092 -0.00371 0.00031 -0.00341 2.57839 R7 2.02976 0.00022 0.00027 0.00010 0.00036 2.03012 R8 2.02171 0.00230 0.00225 0.00254 0.00479 2.02650 R9 4.25945 -0.00153 0.00000 0.00000 0.00000 4.25945 R10 4.61093 0.00501 0.12723 -0.01303 0.11418 4.72511 R11 2.03248 -0.00183 -0.00042 -0.00332 -0.00374 2.02874 R12 2.03256 -0.00080 0.00009 -0.00213 -0.00203 2.03052 R13 2.65199 -0.00216 -0.00077 -0.00653 -0.00730 2.64469 R14 2.03318 -0.00053 -0.00004 0.00013 0.00008 2.03327 R15 2.57626 -0.00627 0.00271 0.00081 0.00352 2.57978 R16 2.03009 -0.00181 0.00049 -0.00051 -0.00002 2.03007 R17 2.04451 -0.00986 -0.01211 -0.01145 -0.02356 2.02095 A1 2.01585 -0.00466 -0.02038 0.00853 -0.01177 2.00407 A2 2.02905 0.00692 0.04920 -0.00432 0.04495 2.07400 A3 2.06399 0.00150 0.01041 0.00359 0.01407 2.07807 A4 2.05906 -0.00093 -0.01747 0.01306 -0.00455 2.05451 A5 2.11463 0.00330 0.02860 -0.01375 0.01467 2.12930 A6 2.07072 -0.00184 -0.00638 0.00584 -0.00069 2.07004 A7 2.11306 0.00096 -0.01782 0.01362 -0.00517 2.10789 A8 2.08936 -0.00115 0.01142 0.01113 0.02238 2.11174 A9 1.49282 0.00342 0.05679 -0.00991 0.04713 1.53995 A10 2.00340 0.00090 0.00835 0.00496 0.01124 2.01464 A11 1.52218 -0.00306 -0.05606 -0.02311 -0.07994 1.44224 A12 2.07408 -0.00192 -0.01565 -0.03543 -0.05050 2.02358 A13 1.98649 0.00328 -0.00250 0.02072 0.01723 2.00371 A14 2.10985 -0.00554 -0.00856 -0.02818 -0.03761 2.07224 A15 2.09248 -0.00030 -0.00160 -0.01242 -0.01489 2.07759 A16 2.05750 0.00153 -0.00365 -0.00117 -0.00473 2.05277 A17 2.10950 -0.00145 0.02840 -0.00713 0.02129 2.13079 A18 2.08784 -0.00020 -0.02952 0.01369 -0.01578 2.07206 A19 2.18708 -0.00579 -0.08592 0.00266 -0.08145 2.10563 A20 2.07610 0.00060 0.04167 -0.01121 0.03242 2.10851 A21 2.00964 0.00473 -0.00891 0.00791 0.00118 2.01082 A22 1.17335 -0.00266 -0.05629 0.00607 -0.05028 1.12307 D1 -2.83846 -0.00235 -0.04188 -0.00406 -0.04589 -2.88435 D2 0.60269 -0.00400 -0.05925 -0.02459 -0.08385 0.51884 D3 -0.32331 0.00201 0.02249 0.01135 0.03385 -0.28946 D4 3.11783 0.00037 0.00512 -0.00918 -0.00411 3.11372 D5 3.09550 0.00015 -0.00497 -0.02618 -0.03119 3.06432 D6 -0.47991 0.00223 0.00225 0.05409 0.05665 -0.42326 D7 1.62888 0.00179 0.02453 0.00900 0.03309 1.66197 D8 0.25541 -0.00167 -0.02087 -0.04802 -0.06886 0.18655 D9 2.96319 0.00041 -0.01365 0.03225 0.01898 2.98216 D10 -1.21121 -0.00003 0.00863 -0.01284 -0.00458 -1.21579 D11 -2.07923 0.00217 0.09687 -0.01662 0.08098 -1.99825 D12 2.08390 0.00119 0.11654 -0.03421 0.08324 2.16713 D13 0.04369 0.00240 0.14057 -0.01832 0.12072 0.16441 D14 -2.90050 0.00342 -0.00408 0.03120 0.02696 -2.87354 D15 0.49560 0.00395 0.02082 0.00540 0.02593 0.52153 D16 -0.23986 -0.00181 -0.03351 -0.01077 -0.04400 -0.28385 D17 -3.12695 -0.00128 -0.00861 -0.03657 -0.04502 3.11121 D18 2.96713 0.00259 0.09232 0.02267 0.11549 3.08262 D19 -0.33661 -0.00043 -0.11704 0.01831 -0.09948 -0.43609 D20 0.08441 0.00289 0.11345 -0.00137 0.11278 0.19719 D21 3.06385 -0.00013 -0.09591 -0.00572 -0.10219 2.96167 D22 1.73664 -0.00736 0.03276 -0.00855 0.02336 1.76001 D23 -1.55100 -0.01100 -0.17621 -0.01273 -0.18834 -1.73935 Item Value Threshold Converged? Maximum Force 0.009826 0.000450 NO RMS Force 0.003479 0.000300 NO Maximum Displacement 0.174779 0.001800 NO RMS Displacement 0.058825 0.001200 NO Predicted change in Energy=-8.327160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978564 -0.563209 3.746731 2 1 0 -3.019034 -1.598708 3.467607 3 1 0 -2.059180 -0.065074 3.499859 4 6 0 -4.166214 0.175563 3.772033 5 1 0 -4.087725 1.247869 3.813284 6 6 0 -5.371432 -0.402232 4.046351 7 1 0 -6.260723 0.194617 4.130275 8 1 0 -5.533452 -1.448691 3.877037 9 6 0 -2.689806 -0.869912 5.863843 10 1 0 -2.542056 0.165094 6.107708 11 1 0 -1.795425 -1.465431 5.865014 12 6 0 -3.907708 -1.472703 6.198496 13 1 0 -3.952893 -2.547610 6.183618 14 6 0 -5.075562 -0.767688 6.250766 15 1 0 -6.005798 -1.263686 6.457397 16 1 0 -5.071427 0.286398 6.431280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073222 0.000000 3 H 1.074407 1.809528 0.000000 4 C 1.398905 2.134651 2.138124 0.000000 5 H 2.124776 3.060163 2.436607 1.075966 0.000000 6 C 2.416921 2.701903 3.373921 1.364423 2.103582 7 H 3.390276 3.763468 4.256504 2.125010 2.435517 8 H 2.707122 2.551948 3.758620 2.125692 3.060332 9 C 2.158614 2.526160 2.575631 2.765587 3.262510 10 H 2.509020 3.210707 2.662147 2.844886 2.970838 11 H 2.588619 2.694911 2.761255 3.562875 4.101980 12 C 2.775183 2.874609 3.561055 2.944712 3.622590 13 H 3.290225 3.024768 4.117243 3.643750 4.476865 14 C 3.272522 3.558915 4.142428 2.803704 3.313550 15 H 4.123412 4.239321 5.075381 3.559029 4.120467 16 H 3.508378 4.068083 4.217866 2.811280 2.957364 6 7 8 9 10 6 C 0.000000 7 H 1.074294 0.000000 8 H 1.072378 1.814804 0.000000 9 C 3.273091 4.109735 3.516917 0.000000 10 H 3.546325 4.211839 4.065543 1.073563 0.000000 11 H 4.150393 5.069908 4.233814 1.074506 1.809688 12 C 2.814272 3.548826 2.834218 1.399512 2.134391 13 H 3.344071 4.130629 3.004347 2.124220 3.058592 14 C 2.254006 2.612875 2.511576 2.419088 2.703553 15 H 2.637739 2.758102 2.629752 3.391632 3.763137 16 H 2.500421 2.591808 3.122204 2.707611 2.552867 11 12 13 14 15 11 H 0.000000 12 C 2.138458 0.000000 13 H 2.434602 1.075959 0.000000 14 C 3.375640 1.365159 2.105472 0.000000 15 H 4.256626 2.124311 2.436767 1.074267 0.000000 16 H 3.757892 2.121995 3.056804 1.069439 1.810107 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 -1.052860 -1.209107 0.261832 2 1 0 -0.924686 -1.265600 1.325874 3 1 0 -1.366989 -2.124933 -0.203932 4 6 0 -1.437057 0.009527 -0.307608 5 1 0 -1.793799 -0.002815 -1.322638 6 6 0 -1.098918 1.207353 0.251431 7 1 0 -1.343231 2.131359 -0.239111 8 1 0 -0.878850 1.285784 1.298051 9 6 0 1.042039 -1.215285 -0.258723 10 1 0 0.893318 -1.269811 -1.320536 11 1 0 1.364708 -2.132342 0.198939 12 6 0 1.443710 0.002137 0.302683 13 1 0 1.829332 -0.014898 1.307021 14 6 0 1.099183 1.203102 -0.247448 15 1 0 1.374297 2.124143 0.232181 16 1 0 0.869318 1.282747 -1.288850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5582762 3.6528172 2.3247963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5784509001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 0.000922 -0.002195 -0.031046 Ang= 3.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997964 -0.004221 0.002534 0.063591 Ang= -7.31 deg. Keep R1 ints in memory in canonical form, NReq=4724654. 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. SCF Done: E(RHF) = -231.616001229 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0022 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 0.004068923 -0.002796508 0.024922213 2 1 0.000461924 -0.000509571 0.000337740 3 1 0.000397499 -0.000454727 -0.000213400 4 6 -0.002303900 -0.000642675 -0.001445124 5 1 -0.000364149 -0.000046402 0.000129173 6 6 0.000032230 0.000836254 0.001283675 7 1 0.000180164 -0.000118947 -0.001228840 8 1 0.000535996 0.000537631 -0.000910401 9 6 -0.003494724 0.003453566 -0.024564110 10 1 0.000627621 0.000039302 0.000014276 11 1 0.000420125 0.000426626 -0.000413787 12 6 -0.001515081 0.000467133 0.001086269 13 1 -0.000715391 0.000093086 -0.000441804 14 6 0.000846099 -0.002831890 0.000886333 15 1 0.000155338 -0.000138921 -0.000230991 16 1 0.000667327 0.001686043 0.000788780 ------------------------------------------------------------------- Cartesian Forces: Max 0.024922213 RMS 0.005216480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024234536 RMS 0.003202901 Search for a local minimum. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 7 6 8 DE= -7.97D-04 DEPred=-8.33D-04 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.2000D+00 6.6484D-01 Trust test= 9.57D-01 RLast= 2.22D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01242 0.01696 0.01854 0.02103 0.02219 Eigenvalues --- 0.02975 0.03427 0.03840 0.04494 0.05353 Eigenvalues --- 0.05820 0.06670 0.09008 0.09630 0.10702 Eigenvalues --- 0.12504 0.12778 0.12920 0.14539 0.15447 Eigenvalues --- 0.15764 0.18414 0.20271 0.20964 0.30626 Eigenvalues --- 0.36223 0.36944 0.39166 0.39320 0.39514 Eigenvalues --- 0.40115 0.40308 0.40374 0.40451 0.40497 Eigenvalues --- 0.41697 0.49241 0.53487 0.82440 1.03233 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.81146672D-04 EMin= 1.24150102D-02 Quartic linear search produced a step of -0.13836. Iteration 1 RMS(Cart)= 0.01263782 RMS(Int)= 0.00014224 Iteration 2 RMS(Cart)= 0.00015958 RMS(Int)= 0.00005507 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005507 Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02810 0.00039 0.00011 0.00072 0.00083 2.02893 R2 2.03034 0.00018 0.00037 0.00018 0.00055 2.03089 R3 2.64355 0.00158 0.00113 0.00018 0.00131 2.64486 R4 4.07919 -0.02423 0.00000 0.00000 0.00000 4.07919 R5 2.03328 -0.00007 0.00021 -0.00014 0.00007 2.03335 R6 2.57839 -0.00129 -0.00024 -0.00041 -0.00066 2.57773 R7 2.03012 -0.00031 0.00000 -0.00079 -0.00079 2.02933 R8 2.02650 -0.00046 -0.00023 -0.00101 -0.00124 2.02526 R9 4.25945 -0.00015 0.00000 0.00000 0.00000 4.25945 R10 4.72511 0.00095 0.00877 0.01268 0.02146 4.74657 R11 2.02874 0.00013 0.00044 0.00035 0.00079 2.02953 R12 2.03052 0.00011 0.00030 -0.00046 -0.00016 2.03036 R13 2.64469 0.00118 0.00086 -0.00038 0.00048 2.64517 R14 2.03327 -0.00006 -0.00002 -0.00003 -0.00005 2.03322 R15 2.57978 -0.00174 0.00004 -0.00220 -0.00216 2.57761 R16 2.03007 -0.00011 0.00010 -0.00029 -0.00019 2.02988 R17 2.02095 0.00189 0.00092 0.00444 0.00536 2.02630 A1 2.00407 -0.00070 -0.00231 -0.00213 -0.00446 1.99961 A2 2.07400 0.00048 0.00328 0.00327 0.00653 2.08053 A3 2.07807 0.00055 0.00006 0.00340 0.00345 2.08152 A4 2.05451 -0.00011 -0.00275 0.00174 -0.00101 2.05351 A5 2.12930 0.00049 0.00349 -0.00045 0.00304 2.13234 A6 2.07004 -0.00052 -0.00114 -0.00186 -0.00299 2.06704 A7 2.10789 -0.00009 -0.00273 0.00059 -0.00233 2.10555 A8 2.11174 -0.00034 -0.00089 -0.01045 -0.01137 2.10037 A9 1.53995 -0.00167 0.00445 0.00030 0.00477 1.54472 A10 2.01464 0.00019 0.00006 0.00045 0.00029 2.01493 A11 1.44224 0.00224 0.00023 0.02808 0.02827 1.47051 A12 2.02358 0.00032 0.00396 0.00171 0.00572 2.02930 A13 2.00371 -0.00081 -0.00287 0.00074 -0.00208 2.00163 A14 2.07224 0.00045 0.00355 -0.00686 -0.00327 2.06898 A15 2.07759 0.00068 0.00175 0.00325 0.00504 2.08263 A16 2.05277 0.00056 -0.00005 0.00487 0.00478 2.05755 A17 2.13079 -0.00009 0.00254 -0.00634 -0.00384 2.12695 A18 2.07206 -0.00070 -0.00352 -0.00172 -0.00527 2.06679 A19 2.10563 -0.00024 -0.00532 0.00965 0.00441 2.11004 A20 2.10851 0.00112 0.00356 -0.00396 -0.00030 2.10821 A21 2.01082 -0.00047 -0.00188 0.00070 -0.00109 2.00973 A22 1.12307 -0.00050 -0.00391 -0.00566 -0.00956 1.11352 D1 -2.88435 -0.00085 -0.00174 -0.00137 -0.00312 -2.88746 D2 0.51884 -0.00015 0.00016 0.00139 0.00155 0.52038 D3 -0.28946 -0.00041 -0.00034 0.00693 0.00659 -0.28287 D4 3.11372 0.00029 0.00156 0.00968 0.01125 3.12497 D5 3.06432 -0.00024 0.00335 0.02055 0.02389 3.08821 D6 -0.42326 -0.00101 -0.00740 -0.01153 -0.01890 -0.44215 D7 1.66197 -0.00185 0.00016 -0.01244 -0.01232 1.64966 D8 0.18655 0.00041 0.00550 0.02281 0.02829 0.21485 D9 2.98216 -0.00036 -0.00526 -0.00927 -0.01450 2.96766 D10 -1.21579 -0.00121 0.00230 -0.01019 -0.00792 -1.22371 D11 -1.99825 0.00038 0.00750 -0.01442 -0.00675 -2.00500 D12 2.16713 0.00044 0.01099 -0.01174 -0.00076 2.16638 D13 0.16441 -0.00086 0.01044 -0.02576 -0.01546 0.14896 D14 -2.87354 -0.00053 -0.00452 -0.00867 -0.01320 -2.88674 D15 0.52153 0.00059 0.00043 0.00592 0.00637 0.52790 D16 -0.28385 -0.00017 -0.00038 -0.01404 -0.01445 -0.29830 D17 3.11121 0.00095 0.00457 0.00055 0.00512 3.11634 D18 3.08262 -0.00140 0.00185 -0.01796 -0.01608 3.06654 D19 -0.43609 -0.00022 -0.00884 0.00207 -0.00679 -0.44288 D20 0.19719 -0.00045 0.00631 -0.00413 0.00219 0.19938 D21 2.96167 0.00073 -0.00438 0.01591 0.01148 2.97315 D22 1.76001 -0.00261 0.00309 0.00014 0.00318 1.76319 D23 -1.73935 -0.00147 -0.00797 0.02106 0.01310 -1.72625 Item Value Threshold Converged? Maximum Force 0.001873 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.033511 0.001800 NO RMS Displacement 0.012615 0.001200 NO Predicted change in Energy=-1.122785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978058 -0.557833 3.747370 2 1 0 -3.005819 -1.597819 3.482025 3 1 0 -2.059480 -0.057886 3.499889 4 6 0 -4.171047 0.173757 3.768135 5 1 0 -4.098400 1.246870 3.798722 6 6 0 -5.372698 -0.404308 4.055497 7 1 0 -6.265831 0.189214 4.112542 8 1 0 -5.525503 -1.450713 3.881492 9 6 0 -2.690686 -0.874289 5.863235 10 1 0 -2.540694 0.158766 6.115686 11 1 0 -1.795409 -1.468216 5.852808 12 6 0 -3.908428 -1.475635 6.202095 13 1 0 -3.965982 -2.549502 6.168512 14 6 0 -5.071105 -0.764741 6.259963 15 1 0 -6.007516 -1.253771 6.454422 16 1 0 -5.060340 0.290701 6.448905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073661 0.000000 3 H 1.074699 1.807559 0.000000 4 C 1.399600 2.139649 2.141105 0.000000 5 H 2.124796 3.063705 2.439033 1.076004 0.000000 6 C 2.419259 2.712094 3.377295 1.364075 2.101465 7 H 3.391295 3.770772 4.257909 2.122963 2.432052 8 H 2.702721 2.555391 3.754850 2.118090 3.052938 9 C 2.158614 2.508578 2.578825 2.771158 3.277680 10 H 2.512712 3.199703 2.668501 2.858193 2.996454 11 H 2.580760 2.665051 2.755901 3.561684 4.110319 12 C 2.780940 2.868521 3.567988 2.951885 3.636526 13 H 3.287046 3.007462 4.118792 3.635932 4.477262 14 C 3.276703 3.560389 4.145786 2.810710 3.324220 15 H 4.121902 4.238361 5.074090 3.553391 4.117119 16 H 3.514855 4.073075 4.221773 2.826844 2.977089 6 7 8 9 10 6 C 0.000000 7 H 1.073876 0.000000 8 H 1.071723 1.814065 0.000000 9 C 3.268331 4.120392 3.506531 0.000000 10 H 3.547066 4.229676 4.060927 1.073979 0.000000 11 H 4.142369 5.075458 4.219003 1.074420 1.808763 12 C 2.810643 3.563047 2.828560 1.399765 2.132939 13 H 3.323483 4.125152 2.978238 2.127420 3.060875 14 C 2.254006 2.636061 2.516776 2.415739 2.697529 15 H 2.622866 2.762849 2.625089 3.390409 3.758837 16 H 2.511774 2.630989 3.136959 2.704713 2.545006 11 12 13 14 15 11 H 0.000000 12 C 2.141706 0.000000 13 H 2.445452 1.075933 0.000000 14 C 3.375032 1.364015 2.101198 0.000000 15 H 4.260255 2.125809 2.434856 1.074165 0.000000 16 H 3.756180 2.123148 3.056631 1.072274 1.811785 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 -1.062553 -1.204444 0.255515 2 1 0 -0.918873 -1.273976 1.317245 3 1 0 -1.382948 -2.117148 -0.212776 4 6 0 -1.442327 0.021212 -0.303428 5 1 0 -1.809969 0.016482 -1.314665 6 6 0 -1.085247 1.214706 0.252241 7 1 0 -1.348572 2.140608 -0.223759 8 1 0 -0.868033 1.280848 1.299635 9 6 0 1.034599 -1.220509 -0.255668 10 1 0 0.894346 -1.274021 -1.319104 11 1 0 1.341226 -2.142237 0.203435 12 6 0 1.446180 -0.005487 0.304389 13 1 0 1.812914 -0.016134 1.315836 14 6 0 1.111499 1.194003 -0.252162 15 1 0 1.377114 2.117800 0.227292 16 1 0 0.889890 1.270897 -1.298465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606062 3.6458632 2.3216836 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5127243742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000359 -0.000082 0.003260 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724669. 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. SCF Done: E(RHF) = -231.616072048 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0022 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 0.003642098 -0.003922870 0.025448226 2 1 -0.000384002 0.000103691 -0.000481084 3 1 -0.000052709 -0.000068767 -0.000135024 4 6 -0.000122704 0.000375455 -0.000100122 5 1 -0.000024579 0.000036663 -0.000036436 6 6 0.000260391 -0.000225157 -0.001685385 7 1 -0.000031350 -0.000019172 0.000453287 8 1 -0.000277663 -0.000274975 0.000168923 9 6 -0.003105660 0.004197519 -0.023243166 10 1 0.000602476 -0.000119766 -0.000164858 11 1 0.000206148 0.000059824 -0.000133429 12 6 -0.000641271 -0.000064278 -0.000968253 13 1 0.000132746 -0.000023821 0.000057098 14 6 -0.001279666 0.000573951 0.000067015 15 1 0.000467316 -0.000367013 0.000547075 16 1 0.000608431 -0.000261284 0.000206133 ------------------------------------------------------------------- Cartesian Forces: Max 0.025448226 RMS 0.005108519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024017925 RMS 0.003132686 Search for a local minimum. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 8 9 DE= -7.08D-05 DEPred=-1.12D-04 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 1.2000D+00 2.2236D-01 Trust test= 6.31D-01 RLast= 7.41D-02 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00955 0.01709 0.01843 0.02185 0.02657 Eigenvalues --- 0.02940 0.03818 0.04218 0.04504 0.05401 Eigenvalues --- 0.05632 0.07147 0.09080 0.09527 0.11928 Eigenvalues --- 0.12522 0.12723 0.13112 0.14657 0.15455 Eigenvalues --- 0.15761 0.18366 0.19554 0.20575 0.31166 Eigenvalues --- 0.35696 0.36963 0.39172 0.39357 0.39517 Eigenvalues --- 0.40119 0.40322 0.40383 0.40459 0.40488 Eigenvalues --- 0.41098 0.49434 0.53927 0.81923 1.07436 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.57221697D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73320 0.26680 Iteration 1 RMS(Cart)= 0.00991281 RMS(Int)= 0.00009492 Iteration 2 RMS(Cart)= 0.00019236 RMS(Int)= 0.00004608 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004608 Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02893 0.00003 -0.00022 0.00066 0.00043 2.02936 R2 2.03089 -0.00005 -0.00015 -0.00020 -0.00035 2.03054 R3 2.64486 0.00018 -0.00035 0.00163 0.00129 2.64615 R4 4.07919 -0.02402 0.00000 0.00000 0.00000 4.07919 R5 2.03335 0.00003 -0.00002 -0.00023 -0.00025 2.03310 R6 2.57773 -0.00035 0.00018 -0.00132 -0.00115 2.57658 R7 2.02933 0.00004 0.00021 -0.00042 -0.00021 2.02912 R8 2.02526 0.00028 0.00033 0.00011 0.00044 2.02571 R9 4.25945 -0.00058 0.00000 0.00000 0.00000 4.25945 R10 4.74657 0.00059 -0.00572 0.03117 0.02544 4.77201 R11 2.02953 -0.00007 -0.00021 0.00059 0.00038 2.02991 R12 2.03036 0.00014 0.00004 0.00056 0.00060 2.03096 R13 2.64517 0.00105 -0.00013 0.00145 0.00133 2.64650 R14 2.03322 0.00001 0.00001 0.00010 0.00011 2.03333 R15 2.57761 0.00010 0.00058 -0.00156 -0.00099 2.57663 R16 2.02988 -0.00014 0.00005 -0.00082 -0.00077 2.02911 R17 2.02630 -0.00068 -0.00143 0.00099 -0.00043 2.02587 A1 1.99961 0.00020 0.00119 -0.00066 0.00049 2.00011 A2 2.08053 -0.00073 -0.00174 -0.00767 -0.00945 2.07108 A3 2.08152 0.00021 -0.00092 0.00241 0.00146 2.08297 A4 2.05351 0.00069 0.00027 0.00408 0.00435 2.05786 A5 2.13234 -0.00152 -0.00081 -0.00540 -0.00623 2.12611 A6 2.06704 0.00069 0.00080 0.00066 0.00147 2.06852 A7 2.10555 0.00064 0.00062 0.00285 0.00358 2.10913 A8 2.10037 0.00010 0.00303 -0.00327 -0.00019 2.10017 A9 1.54472 -0.00270 -0.00127 -0.01341 -0.01480 1.52992 A10 2.01493 -0.00026 -0.00008 -0.00122 -0.00123 2.01370 A11 1.47051 0.00104 -0.00754 0.01672 0.00926 1.47976 A12 2.02930 0.00070 -0.00153 0.00323 0.00169 2.03098 A13 2.00163 -0.00054 0.00055 -0.00325 -0.00277 1.99886 A14 2.06898 0.00080 0.00087 0.00960 0.01041 2.07938 A15 2.08263 -0.00007 -0.00134 0.00313 0.00172 2.08435 A16 2.05755 -0.00020 -0.00127 -0.00013 -0.00139 2.05616 A17 2.12695 0.00020 0.00103 -0.00073 0.00029 2.12723 A18 2.06679 0.00001 0.00141 0.00090 0.00233 2.06912 A19 2.11004 0.00018 -0.00118 -0.00212 -0.00337 2.10666 A20 2.10821 -0.00091 0.00008 -0.01477 -0.01480 2.09341 A21 2.00973 0.00079 0.00029 0.00951 0.00966 2.01939 A22 1.11352 -0.00056 0.00255 -0.01391 -0.01137 1.10214 D1 -2.88746 0.00020 0.00083 0.00559 0.00641 -2.88106 D2 0.52038 0.00066 -0.00041 0.00828 0.00786 0.52825 D3 -0.28287 -0.00041 -0.00176 -0.00666 -0.00842 -0.29129 D4 3.12497 0.00005 -0.00300 -0.00398 -0.00696 3.11801 D5 3.08821 -0.00112 -0.00638 0.00535 -0.00106 3.08715 D6 -0.44215 0.00026 0.00504 0.00017 0.00519 -0.43697 D7 1.64966 -0.00065 0.00329 -0.00581 -0.00253 1.64712 D8 0.21485 -0.00066 -0.00755 0.00757 0.00000 0.21485 D9 2.96766 0.00072 0.00387 0.00238 0.00624 2.97391 D10 -1.22371 -0.00018 0.00211 -0.00359 -0.00147 -1.22519 D11 -2.00500 0.00163 0.00180 -0.01937 -0.01757 -2.02257 D12 2.16638 0.00072 0.00020 -0.02250 -0.02225 2.14413 D13 0.14896 0.00040 0.00412 -0.02988 -0.02574 0.12322 D14 -2.88674 0.00001 0.00352 -0.00601 -0.00251 -2.88925 D15 0.52790 -0.00004 -0.00170 -0.00634 -0.00805 0.51985 D16 -0.29830 0.00022 0.00385 0.01146 0.01532 -0.28298 D17 3.11634 0.00017 -0.00137 0.01113 0.00979 3.12612 D18 3.06654 -0.00012 0.00429 0.01880 0.02300 3.08954 D19 -0.44288 0.00022 0.00181 -0.00296 -0.00113 -0.44400 D20 0.19938 -0.00014 -0.00058 0.01863 0.01798 0.21736 D21 2.97315 0.00020 -0.00306 -0.00313 -0.00614 2.96701 D22 1.76319 -0.00186 -0.00085 0.00814 0.00724 1.77043 D23 -1.72625 -0.00163 -0.00350 -0.01440 -0.01802 -1.74426 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.033698 0.001800 NO RMS Displacement 0.009978 0.001200 NO Predicted change in Energy=-5.373871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981404 -0.556691 3.755568 2 1 0 -3.017162 -1.593719 3.478914 3 1 0 -2.060935 -0.059732 3.509899 4 6 0 -4.174457 0.176256 3.769631 5 1 0 -4.105791 1.249356 3.804851 6 6 0 -5.374252 -0.408729 4.047708 7 1 0 -6.272558 0.176882 4.103155 8 1 0 -5.518919 -1.456514 3.873599 9 6 0 -2.688389 -0.874394 5.870473 10 1 0 -2.528976 0.158493 6.118656 11 1 0 -1.795266 -1.471960 5.852788 12 6 0 -3.910848 -1.473772 6.198575 13 1 0 -3.968944 -2.547607 6.163093 14 6 0 -5.071181 -0.759820 6.253479 15 1 0 -6.005406 -1.247024 6.460381 16 1 0 -5.042507 0.293569 6.450531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073891 0.000000 3 H 1.074516 1.807884 0.000000 4 C 1.400280 2.134633 2.142458 0.000000 5 H 2.128023 3.061768 2.445842 1.075871 0.000000 6 C 2.415152 2.698814 3.374775 1.363467 2.101718 7 H 3.389784 3.757965 4.259777 2.124445 2.435994 8 H 2.694920 2.536412 3.747123 2.117622 3.053422 9 C 2.158614 2.518943 2.574817 2.779533 3.284226 10 H 2.510052 3.205746 2.659379 2.868073 3.005000 11 H 2.577396 2.672664 2.748471 3.566049 4.115596 12 C 2.770051 2.865243 3.556777 2.948195 3.630888 13 H 3.276455 3.003433 4.107245 3.631850 4.471797 14 C 3.263125 3.551421 4.132667 2.801759 3.311276 15 H 4.115478 4.235439 5.066938 3.552216 4.110023 16 H 3.497701 4.061328 4.202608 2.820372 2.964893 6 7 8 9 10 6 C 0.000000 7 H 1.073763 0.000000 8 H 1.071959 1.813463 0.000000 9 C 3.279203 4.132174 3.512587 0.000000 10 H 3.564570 4.251704 4.072872 1.074180 0.000000 11 H 4.147036 5.081932 4.216991 1.074740 1.807593 12 C 2.811067 3.562740 2.826960 1.400468 2.140151 13 H 3.320323 4.119808 2.972320 2.127226 3.065691 14 C 2.254006 2.635263 2.519857 2.416096 2.706341 15 H 2.630985 2.766838 2.640454 3.389609 3.765345 16 H 2.525239 2.652699 3.151243 2.691185 2.538942 11 12 13 14 15 11 H 0.000000 12 C 2.143655 0.000000 13 H 2.445032 1.075991 0.000000 14 C 3.376287 1.363494 2.102208 0.000000 15 H 4.259700 2.123000 2.434559 1.073756 0.000000 16 H 3.744191 2.113677 3.050810 1.072044 1.816782 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 -1.016161 -1.233890 0.253980 2 1 0 -0.884894 -1.289411 1.318372 3 1 0 -1.302717 -2.159626 -0.210221 4 6 0 -1.441249 -0.023896 -0.308158 5 1 0 -1.802894 -0.038910 -1.321315 6 6 0 -1.129957 1.178580 0.254152 7 1 0 -1.421587 2.098488 -0.216687 8 1 0 -0.915487 1.246765 1.302221 9 6 0 1.081734 -1.188908 -0.252408 10 1 0 0.942771 -1.260101 -1.315180 11 1 0 1.411764 -2.098024 0.216265 12 6 0 1.441201 0.043495 0.307304 13 1 0 1.804324 0.048018 1.320160 14 6 0 1.065146 1.227129 -0.255465 15 1 0 1.310627 2.160475 0.215233 16 1 0 0.853800 1.277263 -1.305274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634046 3.6483532 2.3255983 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5762003735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.001063 0.000778 -0.016744 Ang= 1.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724669. 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. SCF Done: E(RHF) = -231.616062770 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0022 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 0.003373832 -0.003104861 0.023699725 2 1 0.000378339 -0.000090376 0.000347647 3 1 0.000040138 0.000038559 -0.000243675 4 6 0.000920872 0.000131026 -0.000045637 5 1 0.000103213 0.000034171 -0.000081678 6 6 -0.000414532 -0.000282001 -0.000536322 7 1 0.000042359 0.000220791 0.000345769 8 1 -0.000213651 -0.000144821 0.000172377 9 6 -0.003824905 0.003349018 -0.025464179 10 1 -0.000322282 -0.000396069 0.000396000 11 1 -0.000155301 -0.000067791 0.000278376 12 6 0.001073511 -0.000331519 -0.000040168 13 1 0.000139177 0.000032519 -0.000000082 14 6 0.000226819 0.000152776 0.001835961 15 1 -0.000219301 0.000257252 -0.000204454 16 1 -0.001148288 0.000201326 -0.000459662 ------------------------------------------------------------------- Cartesian Forces: Max 0.025464179 RMS 0.005135611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023742387 RMS 0.003130096 Search for a local minimum. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 DE= 9.28D-06 DEPred=-5.37D-05 R=-1.73D-01 Trust test=-1.73D-01 RLast= 7.17D-02 DXMaxT set to 3.57D-01 ITU= -1 1 1 -1 1 0 1 1 1 0 Eigenvalues --- 0.01442 0.01795 0.01831 0.02192 0.02690 Eigenvalues --- 0.03008 0.03826 0.04330 0.04536 0.05434 Eigenvalues --- 0.05534 0.07311 0.09056 0.09549 0.11810 Eigenvalues --- 0.12446 0.12806 0.13471 0.14903 0.15507 Eigenvalues --- 0.16455 0.18020 0.18594 0.20534 0.30978 Eigenvalues --- 0.36288 0.37757 0.39181 0.39345 0.39502 Eigenvalues --- 0.40074 0.40325 0.40425 0.40449 0.40498 Eigenvalues --- 0.40990 0.49610 0.54353 0.82438 1.16479 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.32645215D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41040 0.44528 0.14431 Iteration 1 RMS(Cart)= 0.00660655 RMS(Int)= 0.00003665 Iteration 2 RMS(Cart)= 0.00006769 RMS(Int)= 0.00001514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001514 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02936 -0.00001 -0.00038 0.00021 -0.00016 2.02920 R2 2.03054 0.00011 0.00012 0.00010 0.00022 2.03076 R3 2.64615 0.00030 -0.00095 0.00002 -0.00093 2.64522 R4 4.07919 -0.02374 0.00000 0.00000 0.00000 4.07919 R5 2.03310 0.00004 0.00014 0.00003 0.00016 2.03327 R6 2.57658 0.00153 0.00077 0.00074 0.00151 2.57809 R7 2.02912 0.00010 0.00024 0.00007 0.00031 2.02942 R8 2.02571 0.00014 -0.00008 0.00024 0.00015 2.02586 R9 4.25945 -0.00029 0.00000 0.00000 0.00000 4.25946 R10 4.77201 -0.00033 -0.01810 0.00497 -0.01313 4.75888 R11 2.02991 -0.00034 -0.00034 -0.00009 -0.00042 2.02948 R12 2.03096 -0.00010 -0.00033 0.00010 -0.00023 2.03073 R13 2.64650 -0.00085 -0.00085 -0.00020 -0.00105 2.64545 R14 2.03333 -0.00004 -0.00006 0.00000 -0.00006 2.03327 R15 2.57663 0.00065 0.00089 0.00050 0.00139 2.57802 R16 2.02911 0.00003 0.00048 -0.00008 0.00040 2.02951 R17 2.02587 0.00047 -0.00052 0.00069 0.00017 2.02604 A1 2.00011 -0.00024 0.00035 -0.00098 -0.00061 1.99950 A2 2.07108 0.00066 0.00463 -0.00059 0.00405 2.07513 A3 2.08297 -0.00029 -0.00136 0.00057 -0.00078 2.08220 A4 2.05786 -0.00081 -0.00242 0.00012 -0.00230 2.05555 A5 2.12611 0.00115 0.00324 0.00040 0.00365 2.12976 A6 2.06852 -0.00036 -0.00044 -0.00058 -0.00102 2.06749 A7 2.10913 -0.00023 -0.00177 -0.00085 -0.00260 2.10653 A8 2.10017 0.00051 0.00176 0.00101 0.00279 2.10296 A9 1.52992 -0.00110 0.00804 0.00147 0.00954 1.53946 A10 2.01370 -0.00005 0.00068 -0.00003 0.00069 2.01439 A11 1.47976 0.00062 -0.00954 -0.00179 -0.01135 1.46842 A12 2.03098 -0.00014 -0.00182 -0.00043 -0.00227 2.02872 A13 1.99886 0.00034 0.00193 -0.00114 0.00081 1.99968 A14 2.07938 -0.00058 -0.00566 0.00077 -0.00488 2.07450 A15 2.08435 -0.00013 -0.00174 0.00046 -0.00126 2.08309 A16 2.05616 -0.00010 0.00013 -0.00047 -0.00034 2.05582 A17 2.12723 -0.00047 0.00038 0.00126 0.00166 2.12890 A18 2.06912 0.00038 -0.00061 -0.00069 -0.00131 2.06781 A19 2.10666 0.00005 0.00135 -0.00130 0.00007 2.10673 A20 2.09341 0.00217 0.00877 0.00139 0.01018 2.10359 A21 2.01939 -0.00166 -0.00554 -0.00021 -0.00572 2.01367 A22 1.10214 0.00001 0.00808 -0.00221 0.00587 1.10801 D1 -2.88106 -0.00041 -0.00333 0.00122 -0.00210 -2.88315 D2 0.52825 -0.00024 -0.00486 0.00159 -0.00327 0.52498 D3 -0.29129 -0.00023 0.00401 -0.00104 0.00298 -0.28832 D4 3.11801 -0.00006 0.00248 -0.00067 0.00181 3.11982 D5 3.08715 -0.00072 -0.00282 -0.00157 -0.00437 3.08278 D6 -0.43697 -0.00007 -0.00033 -0.00119 -0.00153 -0.43850 D7 1.64712 -0.00080 0.00327 -0.00047 0.00281 1.64994 D8 0.21485 -0.00049 -0.00408 -0.00130 -0.00537 0.20948 D9 2.97391 0.00017 -0.00159 -0.00092 -0.00252 2.97138 D10 -1.22519 -0.00057 0.00201 -0.00020 0.00182 -1.22337 D11 -2.02257 -0.00001 0.01133 0.00030 0.01161 -2.01096 D12 2.14413 0.00015 0.01323 0.00117 0.01438 2.15851 D13 0.12322 -0.00008 0.01741 0.00218 0.01960 0.14282 D14 -2.88925 -0.00001 0.00339 0.00076 0.00416 -2.88510 D15 0.51985 0.00076 0.00383 0.00047 0.00430 0.52415 D16 -0.28298 -0.00067 -0.00695 0.00060 -0.00635 -0.28933 D17 3.12612 0.00011 -0.00651 0.00031 -0.00621 3.11992 D18 3.08954 -0.00183 -0.01124 0.00119 -0.01002 3.07951 D19 -0.44400 -0.00055 0.00164 0.00076 0.00240 -0.44160 D20 0.21736 -0.00098 -0.01092 0.00087 -0.01003 0.20734 D21 2.96701 0.00030 0.00196 0.00044 0.00239 2.96940 D22 1.77043 -0.00374 -0.00473 -0.00133 -0.00604 1.76440 D23 -1.74426 -0.00220 0.00873 -0.00200 0.00677 -1.73749 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.027024 0.001800 NO RMS Displacement 0.006583 0.001200 NO Predicted change in Energy=-4.117550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978211 -0.557320 3.750751 2 1 0 -3.010327 -1.595677 3.479016 3 1 0 -2.059130 -0.058819 3.502505 4 6 0 -4.171351 0.174468 3.768425 5 1 0 -4.100900 1.247623 3.800970 6 6 0 -5.372605 -0.407055 4.051351 7 1 0 -6.267127 0.184111 4.111920 8 1 0 -5.523971 -1.454292 3.879154 9 6 0 -2.689788 -0.873785 5.866472 10 1 0 -2.533844 0.158540 6.118202 11 1 0 -1.796104 -1.470398 5.852980 12 6 0 -3.910245 -1.473474 6.199052 13 1 0 -3.967200 -2.547392 6.165172 14 6 0 -5.072779 -0.761939 6.256959 15 1 0 -6.006606 -1.252586 6.458569 16 1 0 -5.056808 0.292591 6.449801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073805 0.000000 3 H 1.074634 1.807557 0.000000 4 C 1.399789 2.136621 2.141638 0.000000 5 H 2.126210 3.062248 2.442273 1.075958 0.000000 6 C 2.417864 2.705688 3.376628 1.364268 2.101877 7 H 3.390742 3.764965 4.258831 2.123760 2.433164 8 H 2.702211 2.549217 3.754242 2.120071 3.054765 9 C 2.158614 2.514720 2.578806 2.774106 3.279925 10 H 2.512915 3.204625 2.667297 2.864111 3.001887 11 H 2.578848 2.669408 2.754356 3.562689 4.112234 12 C 2.775284 2.867644 3.563600 2.948192 3.632013 13 H 3.281450 3.006127 4.113821 3.632436 4.473194 14 C 3.272639 3.558904 4.142883 2.807531 3.318851 15 H 4.121511 4.239473 5.074048 3.555491 4.116503 16 H 3.511095 4.071757 4.218545 2.826263 2.973576 6 7 8 9 10 6 C 0.000000 7 H 1.073925 0.000000 8 H 1.072039 1.814064 0.000000 9 C 3.272616 4.122494 3.509846 0.000000 10 H 3.556731 4.238304 4.068836 1.073956 0.000000 11 H 4.143420 5.075307 4.218204 1.074616 1.807773 12 C 2.808624 3.557893 2.826023 1.399912 2.136466 13 H 3.320308 4.119055 2.973934 2.126491 3.062480 14 C 2.254007 2.631097 2.517317 2.417362 2.704205 15 H 2.628988 2.763826 2.631920 3.390480 3.763934 16 H 2.518293 2.634830 3.142940 2.702497 2.548190 11 12 13 14 15 11 H 0.000000 12 C 2.142280 0.000000 13 H 2.443570 1.075961 0.000000 14 C 3.376642 1.364229 2.102040 0.000000 15 H 4.259401 2.123881 2.433471 1.073970 0.000000 16 H 3.754533 2.120488 3.055121 1.072136 1.813771 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 -1.049283 -1.212619 0.254369 2 1 0 -0.913346 -1.276021 1.317647 3 1 0 -1.361505 -2.129305 -0.211511 4 6 0 -1.441577 0.008759 -0.305763 5 1 0 -1.806348 0.002018 -1.317979 6 6 0 -1.097990 1.204754 0.253498 7 1 0 -1.364519 2.129509 -0.223057 8 1 0 -0.880527 1.272930 1.301034 9 6 0 1.048564 -1.212797 -0.254210 10 1 0 0.910391 -1.274953 -1.317425 11 1 0 1.360360 -2.130299 0.210304 12 6 0 1.442499 0.008277 0.305741 13 1 0 1.807843 0.001449 1.317753 14 6 0 1.098259 1.204054 -0.253490 15 1 0 1.362967 2.129080 0.223656 16 1 0 0.881851 1.273026 -1.301291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5585133 3.6489501 2.3234410 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5272065560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.000641 -0.000297 0.012190 Ang= -1.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724669. 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. SCF Done: E(RHF) = -231.616104330 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0022 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 0.003387043 -0.003626260 0.024437494 2 1 0.000048816 -0.000024697 0.000042293 3 1 0.000007582 -0.000006329 -0.000043508 4 6 -0.000280149 0.000071920 -0.000144286 5 1 0.000002742 0.000011952 -0.000007980 6 6 0.000110526 0.000131903 -0.000755958 7 1 0.000012594 0.000013934 0.000071841 8 1 -0.000045876 0.000009036 0.000012712 9 6 -0.003294093 0.003763923 -0.024392122 10 1 0.000094404 -0.000119261 0.000011865 11 1 -0.000005063 -0.000023041 0.000070626 12 6 -0.000095052 0.000014239 -0.000017237 13 1 0.000000821 0.000006007 -0.000014572 14 6 -0.000021407 -0.000117678 0.000775633 15 1 0.000055632 -0.000043026 0.000061287 16 1 0.000021481 -0.000062623 -0.000108088 ------------------------------------------------------------------- Cartesian Forces: Max 0.024437494 RMS 0.005089217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023927919 RMS 0.003093248 Search for a local minimum. Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 8 9 10 11 DE= -4.16D-05 DEPred=-4.12D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-02 DXNew= 6.0000D-01 1.3034D-01 Trust test= 1.01D+00 RLast= 4.34D-02 DXMaxT set to 3.57D-01 ITU= 1 -1 1 1 -1 1 0 1 1 1 0 Eigenvalues --- 0.01493 0.01799 0.01863 0.02200 0.02756 Eigenvalues --- 0.03032 0.03843 0.04411 0.04605 0.05409 Eigenvalues --- 0.05991 0.07348 0.09075 0.09619 0.11862 Eigenvalues --- 0.12336 0.12791 0.13310 0.14822 0.15481 Eigenvalues --- 0.16320 0.16619 0.18514 0.20526 0.31291 Eigenvalues --- 0.36563 0.38480 0.39166 0.39315 0.39493 Eigenvalues --- 0.40015 0.40332 0.40434 0.40456 0.40496 Eigenvalues --- 0.40895 0.49509 0.54844 0.83400 1.14749 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.95554602D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02147 -0.02256 -0.01335 0.01443 Iteration 1 RMS(Cart)= 0.00134278 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02920 0.00001 -0.00002 0.00003 0.00001 2.02921 R2 2.03076 0.00001 0.00000 0.00006 0.00006 2.03082 R3 2.64522 0.00028 -0.00004 0.00055 0.00051 2.64573 R4 4.07919 -0.02393 0.00000 0.00000 0.00000 4.07919 R5 2.03327 0.00001 0.00000 0.00001 0.00001 2.03328 R6 2.57809 -0.00023 0.00004 -0.00032 -0.00027 2.57782 R7 2.02942 0.00000 0.00002 0.00002 0.00004 2.02946 R8 2.02586 0.00000 0.00002 -0.00002 0.00000 2.02586 R9 4.25946 -0.00017 0.00000 0.00000 0.00000 4.25945 R10 4.75888 -0.00003 -0.00062 -0.00350 -0.00412 4.75476 R11 2.02948 -0.00010 -0.00002 -0.00017 -0.00019 2.02929 R12 2.03073 0.00001 0.00000 0.00005 0.00004 2.03077 R13 2.64545 0.00025 -0.00003 0.00035 0.00032 2.64577 R14 2.03327 -0.00001 0.00000 0.00002 0.00002 2.03329 R15 2.57802 -0.00012 0.00006 -0.00040 -0.00034 2.57768 R16 2.02951 -0.00002 0.00001 -0.00007 -0.00005 2.02946 R17 2.02604 0.00003 -0.00007 -0.00014 -0.00021 2.02583 A1 1.99950 -0.00004 0.00005 -0.00053 -0.00048 1.99901 A2 2.07513 0.00008 0.00000 0.00030 0.00031 2.07544 A3 2.08220 -0.00003 -0.00007 -0.00026 -0.00033 2.08186 A4 2.05555 0.00008 -0.00004 -0.00024 -0.00028 2.05527 A5 2.12976 -0.00041 0.00004 0.00013 0.00017 2.12993 A6 2.06749 0.00022 0.00002 -0.00003 -0.00001 2.06748 A7 2.10653 0.00024 -0.00003 -0.00038 -0.00040 2.10613 A8 2.10296 0.00016 0.00022 0.00042 0.00065 2.10362 A9 1.53946 -0.00222 0.00015 0.00054 0.00069 1.54016 A10 2.01439 -0.00012 0.00001 -0.00009 -0.00007 2.01432 A11 1.46842 0.00123 -0.00066 -0.00038 -0.00104 1.46738 A12 2.02872 0.00044 -0.00013 -0.00023 -0.00036 2.02835 A13 1.99968 -0.00005 0.00005 -0.00038 -0.00033 1.99934 A14 2.07450 0.00013 -0.00007 0.00057 0.00050 2.07500 A15 2.08309 -0.00013 -0.00010 -0.00086 -0.00097 2.08212 A16 2.05582 -0.00002 -0.00007 -0.00046 -0.00054 2.05529 A17 2.12890 -0.00019 0.00009 0.00083 0.00093 2.12982 A18 2.06781 0.00010 0.00005 -0.00033 -0.00028 2.06753 A19 2.10673 0.00018 -0.00006 -0.00060 -0.00066 2.10607 A20 2.10359 0.00039 0.00024 -0.00007 0.00017 2.10375 A21 2.01367 -0.00035 -0.00012 0.00057 0.00045 2.01412 A22 1.10801 -0.00007 0.00028 0.00156 0.00184 1.10985 D1 -2.88315 -0.00025 -0.00001 -0.00015 -0.00016 -2.88331 D2 0.52498 0.00017 -0.00010 0.00046 0.00035 0.52534 D3 -0.28832 -0.00024 -0.00002 -0.00129 -0.00131 -0.28963 D4 3.11982 0.00018 -0.00012 -0.00068 -0.00080 3.11902 D5 3.08278 -0.00085 -0.00044 -0.00160 -0.00204 3.08074 D6 -0.43850 -0.00003 0.00023 -0.00174 -0.00150 -0.44000 D7 1.64994 -0.00093 0.00024 -0.00153 -0.00129 1.64865 D8 0.20948 -0.00041 -0.00052 -0.00096 -0.00148 0.20800 D9 2.97138 0.00041 0.00015 -0.00110 -0.00095 2.97043 D10 -1.22337 -0.00048 0.00015 -0.00089 -0.00073 -1.22410 D11 -2.01096 0.00090 0.00037 0.00031 0.00067 -2.01029 D12 2.15851 0.00047 0.00034 0.00072 0.00107 2.15958 D13 0.14282 -0.00006 0.00067 0.00104 0.00171 0.14452 D14 -2.88510 -0.00017 0.00028 0.00165 0.00193 -2.88317 D15 0.52415 0.00028 0.00001 0.00152 0.00153 0.52568 D16 -0.28933 -0.00027 0.00006 0.00019 0.00024 -0.28908 D17 3.11992 0.00018 -0.00022 0.00006 -0.00016 3.11976 D18 3.07951 -0.00097 -0.00001 0.00109 0.00108 3.08060 D19 -0.44160 -0.00037 0.00015 0.00091 0.00106 -0.44055 D20 0.20734 -0.00050 -0.00027 0.00098 0.00072 0.20805 D21 2.96940 0.00011 -0.00011 0.00080 0.00069 2.97009 D22 1.76440 -0.00233 -0.00018 -0.00021 -0.00039 1.76400 D23 -1.73749 -0.00166 -0.00002 -0.00063 -0.00065 -1.73814 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.004021 0.001800 NO RMS Displacement 0.001342 0.001200 NO Predicted change in Energy=-1.125410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978239 -0.556852 3.751067 2 1 0 -3.009674 -1.595497 3.480324 3 1 0 -2.059513 -0.058258 3.501566 4 6 0 -4.171803 0.174787 3.767676 5 1 0 -4.101337 1.247973 3.799399 6 6 0 -5.372927 -0.406428 4.051088 7 1 0 -6.267000 0.185365 4.112508 8 1 0 -5.525259 -1.453563 3.879122 9 6 0 -2.689256 -0.874005 5.866609 10 1 0 -2.532192 0.157975 6.118631 11 1 0 -1.796193 -1.471614 5.854330 12 6 0 -3.910098 -1.473274 6.199237 13 1 0 -3.966588 -2.547256 6.166369 14 6 0 -5.072990 -0.762615 6.256471 15 1 0 -6.006011 -1.254256 6.459228 16 1 0 -5.057916 0.292113 6.447674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073812 0.000000 3 H 1.074664 1.807307 0.000000 4 C 1.400060 2.137059 2.141703 0.000000 5 H 2.126283 3.062492 2.442127 1.075964 0.000000 6 C 2.418093 2.706403 3.376671 1.364123 2.101745 7 H 3.390793 3.765807 4.258585 2.123410 2.432544 8 H 2.703294 2.550951 3.755105 2.120327 3.054866 9 C 2.158614 2.513478 2.579815 2.775505 3.281785 10 H 2.513025 3.203641 2.668185 2.866286 3.004854 11 H 2.580259 2.669042 2.757247 3.564868 4.114922 12 C 2.775199 2.866739 3.564318 2.949082 3.633315 13 H 3.282107 3.006055 4.114999 3.633918 4.474870 14 C 3.272212 3.557802 4.143267 2.808017 3.320207 15 H 4.121640 4.238909 5.074743 3.556815 4.118692 16 H 3.509628 4.069832 4.218143 2.825128 2.973562 6 7 8 9 10 6 C 0.000000 7 H 1.073946 0.000000 8 H 1.072039 1.814039 0.000000 9 C 3.273657 4.123031 3.511254 0.000000 10 H 3.558519 4.239583 4.070738 1.073856 0.000000 11 H 4.144795 5.076184 4.219918 1.074640 1.807515 12 C 2.809372 3.558161 2.827025 1.400079 2.136842 13 H 3.321949 4.120371 2.976092 2.126312 3.062359 14 C 2.254006 2.630762 2.516694 2.417971 2.705944 15 H 2.630350 2.765451 2.632070 3.390671 3.765344 16 H 2.516111 2.631782 3.140582 2.703334 2.550597 11 12 13 14 15 11 H 0.000000 12 C 2.141859 0.000000 13 H 2.442332 1.075969 0.000000 14 C 3.376654 1.364049 2.101711 0.000000 15 H 4.258605 2.123303 2.432460 1.073942 0.000000 16 H 3.755214 2.120330 3.054856 1.072024 1.813912 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 -1.045971 -1.215073 0.254496 2 1 0 -0.908342 -1.278504 1.317561 3 1 0 -1.357367 -2.132425 -0.210691 4 6 0 -1.442462 0.005503 -0.305110 5 1 0 -1.808398 -0.002437 -1.316904 6 6 0 -1.101229 1.202388 0.253332 7 1 0 -1.369623 2.126121 -0.224207 8 1 0 -0.883440 1.272269 1.300687 9 6 0 1.051817 -1.210810 -0.254305 10 1 0 0.913886 -1.274568 -1.317355 11 1 0 1.367472 -2.126731 0.210778 12 6 0 1.442832 0.011731 0.304910 13 1 0 1.809617 0.005653 1.316414 14 6 0 1.095101 1.206774 -0.253288 15 1 0 1.359257 2.131845 0.224011 16 1 0 0.876406 1.275697 -1.300503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5581397 3.6478697 2.3224525 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5085354300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000053 -0.000162 -0.001222 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724669. 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. SCF Done: E(RHF) = -231.616105194 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0022 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 0.003403000 -0.003699417 0.024408363 2 1 -0.000014652 -0.000001559 -0.000025007 3 1 0.000011692 -0.000003853 0.000021844 4 6 -0.000062264 -0.000014727 0.000014913 5 1 -0.000000717 0.000008189 0.000001066 6 6 -0.000023125 0.000073971 -0.000829312 7 1 -0.000004210 -0.000013919 0.000031658 8 1 0.000001142 0.000020427 0.000012291 9 6 -0.003382194 0.003794827 -0.024437687 10 1 0.000045096 -0.000037859 0.000026491 11 1 0.000013042 0.000004419 -0.000024123 12 6 -0.000013249 -0.000058910 -0.000079159 13 1 -0.000007319 -0.000004784 -0.000010870 14 6 0.000038651 -0.000059850 0.000899687 15 1 -0.000015269 0.000008620 -0.000009939 16 1 0.000010376 -0.000015576 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.024437687 RMS 0.005094128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024100793 RMS 0.003114613 Search for a local minimum. Step number 12 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 8 9 10 11 12 DE= -8.64D-07 DEPred=-1.13D-06 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 7.47D-03 DXNew= 6.0000D-01 2.2401D-02 Trust test= 7.68D-01 RLast= 7.47D-03 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 1 -1 1 0 1 1 1 0 Eigenvalues --- 0.01588 0.01790 0.01903 0.02178 0.02863 Eigenvalues --- 0.03246 0.03696 0.04377 0.04776 0.05352 Eigenvalues --- 0.05876 0.07605 0.09049 0.09668 0.10791 Eigenvalues --- 0.12501 0.12992 0.13193 0.14740 0.15035 Eigenvalues --- 0.15560 0.16634 0.18479 0.20515 0.31456 Eigenvalues --- 0.37236 0.38354 0.39127 0.39260 0.39407 Eigenvalues --- 0.40045 0.40333 0.40400 0.40495 0.40554 Eigenvalues --- 0.41095 0.49679 0.55162 0.87300 1.19696 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.93132033D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79750 0.40119 -0.08026 -0.09370 -0.02473 Iteration 1 RMS(Cart)= 0.00096755 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02921 0.00001 0.00004 0.00002 0.00006 2.02927 R2 2.03082 0.00000 0.00001 0.00002 0.00003 2.03085 R3 2.64573 0.00022 -0.00010 0.00030 0.00019 2.64592 R4 4.07919 -0.02410 0.00000 0.00000 0.00000 4.07919 R5 2.03328 0.00001 0.00000 0.00001 0.00001 2.03329 R6 2.57782 -0.00014 0.00020 -0.00039 -0.00019 2.57763 R7 2.02946 0.00000 0.00001 -0.00001 0.00000 2.02946 R8 2.02586 -0.00002 0.00005 -0.00011 -0.00006 2.02580 R9 4.25945 -0.00021 0.00000 0.00000 0.00000 4.25945 R10 4.75476 0.00019 0.00177 -0.00065 0.00112 4.75588 R11 2.02929 -0.00002 0.00002 -0.00011 -0.00009 2.02921 R12 2.03077 0.00001 0.00001 0.00004 0.00005 2.03083 R13 2.64577 0.00020 -0.00010 0.00021 0.00011 2.64587 R14 2.03329 0.00001 0.00000 0.00000 -0.00001 2.03328 R15 2.57768 -0.00014 0.00018 -0.00020 -0.00003 2.57765 R16 2.02946 0.00001 0.00000 0.00000 0.00000 2.02945 R17 2.02583 -0.00010 0.00016 -0.00026 -0.00010 2.02573 A1 1.99901 0.00000 -0.00008 -0.00009 -0.00016 1.99885 A2 2.07544 -0.00003 -0.00021 0.00032 0.00011 2.07555 A3 2.08186 0.00003 0.00017 0.00003 0.00020 2.08206 A4 2.05527 0.00015 0.00009 -0.00003 0.00006 2.05533 A5 2.12993 -0.00048 0.00003 -0.00022 -0.00019 2.12973 A6 2.06748 0.00023 -0.00010 0.00022 0.00012 2.06760 A7 2.10613 0.00037 -0.00007 0.00023 0.00016 2.10629 A8 2.10362 0.00000 0.00012 0.00010 0.00021 2.10383 A9 1.54016 -0.00212 0.00012 -0.00028 -0.00017 1.53999 A10 2.01432 -0.00011 0.00001 -0.00015 -0.00015 2.01417 A11 1.46738 0.00112 -0.00025 -0.00031 -0.00056 1.46682 A12 2.02835 0.00053 -0.00004 0.00017 0.00014 2.02849 A13 1.99934 -0.00004 -0.00015 -0.00016 -0.00031 1.99903 A14 2.07500 0.00003 0.00008 0.00037 0.00044 2.07545 A15 2.08212 0.00000 0.00027 -0.00044 -0.00017 2.08195 A16 2.05529 0.00018 -0.00001 0.00004 0.00003 2.05532 A17 2.12982 -0.00057 0.00008 -0.00015 -0.00007 2.12975 A18 2.06753 0.00027 -0.00006 0.00016 0.00010 2.06762 A19 2.10607 0.00042 -0.00014 0.00044 0.00029 2.10636 A20 2.10375 0.00009 0.00023 -0.00018 0.00004 2.10380 A21 2.01412 -0.00026 -0.00011 0.00018 0.00006 2.01419 A22 1.10985 -0.00019 -0.00079 0.00029 -0.00050 1.10935 D1 -2.88331 -0.00016 0.00030 0.00016 0.00046 -2.88285 D2 0.52534 0.00020 0.00025 0.00026 0.00051 0.52584 D3 -0.28963 -0.00016 0.00002 0.00067 0.00069 -0.28894 D4 3.11902 0.00019 -0.00003 0.00076 0.00074 3.11976 D5 3.08074 -0.00072 0.00001 -0.00039 -0.00038 3.08036 D6 -0.44000 0.00006 0.00015 0.00012 0.00027 -0.43974 D7 1.64865 -0.00071 0.00022 0.00017 0.00038 1.64903 D8 0.20800 -0.00036 -0.00007 -0.00026 -0.00033 0.20767 D9 2.97043 0.00043 0.00007 0.00025 0.00032 2.97076 D10 -1.22410 -0.00034 0.00014 0.00030 0.00044 -1.22366 D11 -2.01029 0.00109 -0.00008 -0.00111 -0.00118 -2.01147 D12 2.15958 0.00053 -0.00001 -0.00141 -0.00142 2.15816 D13 0.14452 0.00004 0.00012 -0.00111 -0.00099 0.14353 D14 -2.88317 -0.00020 -0.00019 0.00060 0.00041 -2.88276 D15 0.52568 0.00027 -0.00025 0.00039 0.00014 0.52581 D16 -0.28908 -0.00021 0.00015 0.00009 0.00024 -0.28884 D17 3.11976 0.00026 0.00008 -0.00012 -0.00004 3.11973 D18 3.08060 -0.00101 0.00011 -0.00003 0.00008 3.08068 D19 -0.44055 -0.00029 -0.00004 0.00135 0.00132 -0.43923 D20 0.20805 -0.00052 0.00005 -0.00023 -0.00018 0.20787 D21 2.97009 0.00019 -0.00011 0.00116 0.00105 2.97115 D22 1.76400 -0.00243 -0.00018 -0.00087 -0.00105 1.76295 D23 -1.73814 -0.00161 -0.00033 0.00051 0.00017 -1.73797 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002614 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-4.159985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977956 -0.556617 3.750897 2 1 0 -3.008857 -1.595211 3.479776 3 1 0 -2.059233 -0.057721 3.501928 4 6 0 -4.171881 0.174625 3.767626 5 1 0 -4.101881 1.247848 3.799318 6 6 0 -5.372536 -0.407218 4.051251 7 1 0 -6.266966 0.183982 4.113188 8 1 0 -5.524436 -1.454445 3.879659 9 6 0 -2.689558 -0.873941 5.866493 10 1 0 -2.531535 0.157609 6.119476 11 1 0 -1.796817 -1.472065 5.853486 12 6 0 -3.910632 -1.473073 6.198757 13 1 0 -3.967536 -2.547003 6.165033 14 6 0 -5.073154 -0.761917 6.256949 15 1 0 -6.006514 -1.253029 6.459427 16 1 0 -5.057504 0.292770 6.448034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073843 0.000000 3 H 1.074679 1.807250 0.000000 4 C 1.400162 2.137242 2.141929 0.000000 5 H 2.126417 3.062645 2.442409 1.075970 0.000000 6 C 2.417964 2.706453 3.376667 1.364022 2.101732 7 H 3.390772 3.765901 4.258765 2.123413 2.432678 8 H 2.703190 2.551050 3.755150 2.120336 3.054915 9 C 2.158614 2.513683 2.579669 2.775251 3.281746 10 H 2.513877 3.204408 2.668520 2.867442 3.006284 11 H 2.579537 2.668090 2.756639 3.564173 4.114712 12 C 2.775210 2.867224 3.564237 2.948484 3.632808 13 H 3.281609 3.005924 4.114642 3.632710 4.473875 14 C 3.272965 3.559268 4.143640 2.808226 3.320012 15 H 4.122291 4.240443 5.075094 3.556665 4.118033 16 H 3.510061 4.070870 4.218058 2.825398 2.973397 6 7 8 9 10 6 C 0.000000 7 H 1.073945 0.000000 8 H 1.072009 1.813927 0.000000 9 C 3.272813 4.122030 3.510132 0.000000 10 H 3.559195 4.240204 4.070989 1.073809 0.000000 11 H 4.143395 5.074777 4.217991 1.074667 1.807319 12 C 2.808023 3.556366 2.825407 1.400136 2.137128 13 H 3.319757 4.117733 2.973307 2.126380 3.062532 14 C 2.254006 2.629757 2.516894 2.417961 2.706336 15 H 2.629950 2.763634 2.632141 3.390792 3.765759 16 H 2.516704 2.631756 3.141231 2.703068 2.550831 11 12 13 14 15 11 H 0.000000 12 C 2.141828 0.000000 13 H 2.442248 1.075965 0.000000 14 C 3.376607 1.364033 2.101755 0.000000 15 H 4.258719 2.123461 2.432790 1.073940 0.000000 16 H 3.755025 2.120297 3.054903 1.071972 1.813902 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 -1.049266 -1.212787 0.253990 2 1 0 -0.912386 -1.277194 1.317124 3 1 0 -1.362467 -2.129238 -0.211798 4 6 0 -1.442324 0.009159 -0.305302 5 1 0 -1.808106 0.002644 -1.317168 6 6 0 -1.097751 1.204690 0.253742 7 1 0 -1.363038 2.129511 -0.223425 8 1 0 -0.879635 1.273596 1.301062 9 6 0 1.048709 -1.213193 -0.254058 10 1 0 0.912052 -1.277388 -1.317199 11 1 0 1.361426 -2.129739 0.211840 12 6 0 1.442231 0.008521 0.305350 13 1 0 1.807880 0.001764 1.317258 14 6 0 1.098386 1.204258 -0.253729 15 1 0 1.364247 2.128964 0.223330 16 1 0 0.880115 1.273192 -1.300978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5578253 3.6486052 2.3228642 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5150060881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000031 0.000089 0.001242 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724669. 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. SCF Done: E(RHF) = -231.616105490 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0022 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 0.003374547 -0.003654487 0.024485837 2 1 -0.000032794 0.000014239 -0.000001354 3 1 -0.000015362 0.000011611 0.000001056 4 6 0.000025091 -0.000028800 -0.000036825 5 1 0.000000148 -0.000003274 0.000008807 6 6 -0.000155798 0.000151881 -0.000820014 7 1 -0.000001696 0.000001108 -0.000016981 8 1 0.000016254 -0.000002511 0.000006857 9 6 -0.003312601 0.003627200 -0.024506419 10 1 -0.000011945 0.000012405 0.000003239 11 1 0.000000272 0.000001248 0.000009123 12 6 0.000008564 0.000023213 0.000053061 13 1 -0.000007693 -0.000000476 -0.000002695 14 6 0.000097068 -0.000172019 0.000800808 15 1 0.000001428 -0.000006612 0.000004358 16 1 0.000014517 0.000025273 0.000011143 ------------------------------------------------------------------- Cartesian Forces: Max 0.024506419 RMS 0.005103928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024101622 RMS 0.003115009 Search for a local minimum. Step number 13 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 8 9 10 11 12 13 DE= -2.97D-07 DEPred=-4.16D-07 R= 7.13D-01 Trust test= 7.13D-01 RLast= 3.68D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 -1 1 1 -1 1 0 1 1 1 0 Eigenvalues --- 0.01554 0.01809 0.01957 0.02158 0.02856 Eigenvalues --- 0.03221 0.03888 0.04493 0.04775 0.05113 Eigenvalues --- 0.05947 0.08286 0.09130 0.09770 0.11394 Eigenvalues --- 0.12534 0.12862 0.13329 0.14722 0.15362 Eigenvalues --- 0.15579 0.17033 0.18448 0.21177 0.31468 Eigenvalues --- 0.37794 0.38700 0.39154 0.39320 0.39368 Eigenvalues --- 0.40018 0.40370 0.40415 0.40496 0.40601 Eigenvalues --- 0.41559 0.49753 0.55253 0.89416 1.20938 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.90589816D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.79890 0.17044 0.03579 0.00057 -0.00570 Iteration 1 RMS(Cart)= 0.00020779 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02927 -0.00001 -0.00001 0.00000 -0.00001 2.02926 R2 2.03085 -0.00001 -0.00001 -0.00002 -0.00003 2.03082 R3 2.64592 0.00013 -0.00005 0.00004 -0.00001 2.64591 R4 4.07919 -0.02410 0.00000 0.00000 0.00000 4.07919 R5 2.03329 0.00000 0.00000 0.00000 0.00000 2.03329 R6 2.57763 -0.00011 0.00005 0.00000 0.00004 2.57767 R7 2.02946 0.00000 0.00000 0.00000 0.00000 2.02946 R8 2.02580 0.00000 0.00002 -0.00002 0.00000 2.02580 R9 4.25945 -0.00006 0.00000 0.00000 0.00000 4.25945 R10 4.75588 0.00004 -0.00002 0.00013 0.00011 4.75599 R11 2.02921 0.00001 0.00002 0.00000 0.00003 2.02923 R12 2.03083 0.00000 -0.00001 0.00000 -0.00001 2.03082 R13 2.64587 0.00016 -0.00003 0.00004 0.00001 2.64589 R14 2.03328 0.00000 0.00000 0.00001 0.00001 2.03329 R15 2.57765 -0.00012 0.00002 0.00000 0.00001 2.57766 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02946 R17 2.02573 0.00006 0.00002 0.00006 0.00009 2.02582 A1 1.99885 0.00003 0.00005 0.00019 0.00024 1.99909 A2 2.07555 -0.00004 -0.00006 -0.00033 -0.00040 2.07515 A3 2.08206 -0.00001 -0.00003 -0.00004 -0.00007 2.08200 A4 2.05533 0.00012 0.00001 0.00002 0.00003 2.05536 A5 2.12973 -0.00044 0.00002 -0.00001 0.00001 2.12974 A6 2.06760 0.00022 -0.00002 -0.00004 -0.00006 2.06754 A7 2.10629 0.00032 -0.00001 0.00003 0.00001 2.10631 A8 2.10383 0.00004 -0.00005 -0.00008 -0.00012 2.10370 A9 1.53999 -0.00226 -0.00002 -0.00003 -0.00005 1.53994 A10 2.01417 -0.00010 0.00003 0.00002 0.00005 2.01422 A11 1.46682 0.00124 0.00014 0.00021 0.00035 1.46717 A12 2.02849 0.00053 -0.00002 -0.00010 -0.00011 2.02838 A13 1.99903 0.00001 0.00006 -0.00001 0.00005 1.99908 A14 2.07545 -0.00002 -0.00007 -0.00014 -0.00021 2.07523 A15 2.08195 0.00000 0.00007 -0.00004 0.00003 2.08198 A16 2.05532 0.00010 0.00000 0.00004 0.00004 2.05536 A17 2.12975 -0.00044 0.00000 0.00001 0.00001 2.12976 A18 2.06762 0.00022 0.00000 -0.00011 -0.00011 2.06751 A19 2.10636 0.00033 -0.00006 0.00000 -0.00006 2.10631 A20 2.10380 0.00019 -0.00005 -0.00001 -0.00005 2.10374 A21 2.01419 -0.00031 0.00000 0.00000 0.00000 2.01418 A22 1.10935 -0.00005 0.00001 -0.00006 -0.00005 1.10930 D1 -2.88285 -0.00018 -0.00006 0.00026 0.00020 -2.88266 D2 0.52584 0.00020 -0.00008 0.00041 0.00032 0.52616 D3 -0.28894 -0.00020 -0.00013 -0.00005 -0.00018 -0.28912 D4 3.11976 0.00018 -0.00015 0.00010 -0.00005 3.11970 D5 3.08036 -0.00075 0.00011 0.00015 0.00026 3.08062 D6 -0.43974 0.00004 0.00001 0.00007 0.00009 -0.43965 D7 1.64903 -0.00080 -0.00004 -0.00008 -0.00012 1.64892 D8 0.20767 -0.00036 0.00008 0.00029 0.00037 0.20804 D9 2.97076 0.00044 -0.00001 0.00021 0.00020 2.97096 D10 -1.22366 -0.00041 -0.00007 0.00006 -0.00001 -1.22366 D11 -2.01147 0.00106 0.00018 -0.00029 -0.00012 -2.01159 D12 2.15816 0.00054 0.00020 -0.00030 -0.00010 2.15806 D13 0.14353 -0.00003 0.00010 -0.00042 -0.00032 0.14321 D14 -2.88276 -0.00024 -0.00013 0.00019 0.00005 -2.88271 D15 0.52581 0.00024 -0.00010 0.00044 0.00035 0.52616 D16 -0.28884 -0.00025 0.00000 -0.00020 -0.00020 -0.28905 D17 3.11973 0.00023 0.00004 0.00006 0.00009 3.11982 D18 3.08068 -0.00101 0.00003 0.00003 0.00007 3.08075 D19 -0.43923 -0.00043 -0.00029 0.00000 -0.00029 -0.43952 D20 0.20787 -0.00051 0.00007 0.00027 0.00034 0.20821 D21 2.97115 0.00007 -0.00026 0.00024 -0.00002 2.97113 D22 1.76295 -0.00230 0.00023 -0.00006 0.00018 1.76313 D23 -1.73797 -0.00162 -0.00008 -0.00009 -0.00017 -1.73814 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-4.791081D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4002 -DE/DX = 0.0001 ! ! R4 R(1,9) 2.1586 -DE/DX = -0.0241 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.364 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0739 -DE/DX = 0.0 ! ! R8 R(6,8) 1.072 -DE/DX = 0.0 ! ! R9 R(6,14) 2.254 -DE/DX = -0.0001 ! ! R10 R(6,16) 2.5167 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0738 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0747 -DE/DX = 0.0 ! ! R13 R(9,12) 1.4001 -DE/DX = 0.0002 ! ! R14 R(12,13) 1.076 -DE/DX = 0.0 ! ! R15 R(12,14) 1.364 -DE/DX = -0.0001 ! ! R16 R(14,15) 1.0739 -DE/DX = 0.0 ! ! R17 R(14,16) 1.072 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 114.5256 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9202 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.2935 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.7619 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 122.0248 -DE/DX = -0.0004 ! ! A6 A(5,4,6) 118.4646 -DE/DX = 0.0002 ! ! A7 A(4,6,7) 120.6817 -DE/DX = 0.0003 ! ! A8 A(4,6,8) 120.5404 -DE/DX = 0.0 ! ! A9 A(4,6,16) 88.2349 -DE/DX = -0.0023 ! ! A10 A(7,6,8) 115.4033 -DE/DX = -0.0001 ! ! A11 A(7,6,16) 84.0429 -DE/DX = 0.0012 ! ! A12 A(8,6,16) 116.2241 -DE/DX = 0.0005 ! ! A13 A(10,9,11) 114.5361 -DE/DX = 0.0 ! ! A14 A(10,9,12) 118.9144 -DE/DX = 0.0 ! ! A15 A(11,9,12) 119.2871 -DE/DX = 0.0 ! ! A16 A(9,12,13) 117.7611 -DE/DX = 0.0001 ! ! A17 A(9,12,14) 122.0257 -DE/DX = -0.0004 ! ! A18 A(13,12,14) 118.4662 -DE/DX = 0.0002 ! ! A19 A(12,14,15) 120.6858 -DE/DX = 0.0003 ! ! A20 A(12,14,16) 120.5386 -DE/DX = 0.0002 ! ! A21 A(15,14,16) 115.4044 -DE/DX = -0.0003 ! ! A22 A(6,16,14) 63.5612 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -165.1754 -DE/DX = -0.0002 ! ! D2 D(2,1,4,6) 30.1285 -DE/DX = 0.0002 ! ! D3 D(3,1,4,5) -16.555 -DE/DX = -0.0002 ! ! D4 D(3,1,4,6) 178.7488 -DE/DX = 0.0002 ! ! D5 D(1,4,6,7) 176.4916 -DE/DX = -0.0008 ! ! D6 D(1,4,6,8) -25.195 -DE/DX = 0.0 ! ! D7 D(1,4,6,16) 94.4827 -DE/DX = -0.0008 ! ! D8 D(5,4,6,7) 11.8985 -DE/DX = -0.0004 ! ! D9 D(5,4,6,8) 170.212 -DE/DX = 0.0004 ! ! D10 D(5,4,6,16) -70.1104 -DE/DX = -0.0004 ! ! D11 D(4,6,16,14) -115.2488 -DE/DX = 0.0011 ! ! D12 D(7,6,16,14) 123.6535 -DE/DX = 0.0005 ! ! D13 D(8,6,16,14) 8.2237 -DE/DX = 0.0 ! ! D14 D(10,9,12,13) -165.1699 -DE/DX = -0.0002 ! ! D15 D(10,9,12,14) 30.1268 -DE/DX = 0.0002 ! ! D16 D(11,9,12,13) -16.5496 -DE/DX = -0.0002 ! ! D17 D(11,9,12,14) 178.7471 -DE/DX = 0.0002 ! ! D18 D(9,12,14,15) 176.51 -DE/DX = -0.001 ! ! D19 D(9,12,14,16) -25.166 -DE/DX = -0.0004 ! ! D20 D(13,12,14,15) 11.9101 -DE/DX = -0.0005 ! ! D21 D(13,12,14,16) 170.2341 -DE/DX = 0.0001 ! ! D22 D(12,14,16,6) 101.0097 -DE/DX = -0.0023 ! ! D23 D(15,14,16,6) -99.5782 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977956 -0.556617 3.750897 2 1 0 -3.008857 -1.595211 3.479776 3 1 0 -2.059233 -0.057721 3.501928 4 6 0 -4.171881 0.174625 3.767626 5 1 0 -4.101881 1.247848 3.799318 6 6 0 -5.372536 -0.407218 4.051251 7 1 0 -6.266966 0.183982 4.113188 8 1 0 -5.524436 -1.454445 3.879659 9 6 0 -2.689558 -0.873941 5.866493 10 1 0 -2.531535 0.157609 6.119476 11 1 0 -1.796817 -1.472065 5.853486 12 6 0 -3.910632 -1.473073 6.198757 13 1 0 -3.967536 -2.547003 6.165033 14 6 0 -5.073154 -0.761917 6.256949 15 1 0 -6.006514 -1.253029 6.459427 16 1 0 -5.057504 0.292770 6.448034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073843 0.000000 3 H 1.074679 1.807250 0.000000 4 C 1.400162 2.137242 2.141929 0.000000 5 H 2.126417 3.062645 2.442409 1.075970 0.000000 6 C 2.417964 2.706453 3.376667 1.364022 2.101732 7 H 3.390772 3.765901 4.258765 2.123413 2.432678 8 H 2.703190 2.551050 3.755150 2.120336 3.054915 9 C 2.158614 2.513683 2.579669 2.775251 3.281746 10 H 2.513877 3.204408 2.668520 2.867442 3.006284 11 H 2.579537 2.668090 2.756639 3.564173 4.114712 12 C 2.775210 2.867224 3.564237 2.948484 3.632808 13 H 3.281609 3.005924 4.114642 3.632710 4.473875 14 C 3.272965 3.559268 4.143640 2.808226 3.320012 15 H 4.122291 4.240443 5.075094 3.556665 4.118033 16 H 3.510061 4.070870 4.218058 2.825398 2.973397 6 7 8 9 10 6 C 0.000000 7 H 1.073945 0.000000 8 H 1.072009 1.813927 0.000000 9 C 3.272813 4.122030 3.510132 0.000000 10 H 3.559195 4.240204 4.070989 1.073809 0.000000 11 H 4.143395 5.074777 4.217991 1.074667 1.807319 12 C 2.808023 3.556366 2.825407 1.400136 2.137128 13 H 3.319757 4.117733 2.973307 2.126380 3.062532 14 C 2.254006 2.629757 2.516894 2.417961 2.706336 15 H 2.629950 2.763634 2.632141 3.390792 3.765759 16 H 2.516704 2.631756 3.141231 2.703068 2.550831 11 12 13 14 15 11 H 0.000000 12 C 2.141828 0.000000 13 H 2.442248 1.075965 0.000000 14 C 3.376607 1.364033 2.101755 0.000000 15 H 4.258719 2.123461 2.432790 1.073940 0.000000 16 H 3.755025 2.120297 3.054903 1.071972 1.813902 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 -1.049266 -1.212787 0.253990 2 1 0 -0.912386 -1.277194 1.317124 3 1 0 -1.362467 -2.129238 -0.211798 4 6 0 -1.442324 0.009159 -0.305302 5 1 0 -1.808106 0.002644 -1.317168 6 6 0 -1.097751 1.204690 0.253742 7 1 0 -1.363038 2.129511 -0.223425 8 1 0 -0.879635 1.273596 1.301062 9 6 0 1.048709 -1.213193 -0.254058 10 1 0 0.912052 -1.277388 -1.317199 11 1 0 1.361426 -2.129739 0.211840 12 6 0 1.442231 0.008521 0.305350 13 1 0 1.807880 0.001764 1.317258 14 6 0 1.098386 1.204258 -0.253729 15 1 0 1.364247 2.128964 0.223330 16 1 0 0.880115 1.273192 -1.300978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5578253 3.6486052 2.3228642 ********************************************************************** 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 -- -11.17367 -11.17303 -11.16653 -11.16577 -11.15323 Alpha occ. eigenvalues -- -11.15321 -1.08905 -1.03963 -0.93974 -0.87949 Alpha occ. eigenvalues -- -0.75789 -0.74714 -0.65295 -0.63694 -0.60302 Alpha occ. eigenvalues -- -0.57894 -0.52958 -0.51370 -0.50277 -0.49586 Alpha occ. eigenvalues -- -0.47909 -0.30442 -0.30132 Alpha virt. eigenvalues -- 0.15804 0.17022 0.28191 0.28804 0.31335 Alpha virt. eigenvalues -- 0.31909 0.32717 0.32986 0.37685 0.38175 Alpha virt. eigenvalues -- 0.38735 0.38736 0.41675 0.53839 0.53928 Alpha virt. eigenvalues -- 0.58288 0.58685 0.87377 0.87682 0.89020 Alpha virt. eigenvalues -- 0.93282 0.98194 0.99828 1.06027 1.06998 Alpha virt. eigenvalues -- 1.07049 1.08202 1.11904 1.13277 1.18177 Alpha virt. eigenvalues -- 1.24214 1.29838 1.30382 1.31832 1.33941 Alpha virt. eigenvalues -- 1.34774 1.38114 1.40339 1.41029 1.43383 Alpha virt. eigenvalues -- 1.46158 1.50964 1.60747 1.64425 1.65921 Alpha virt. eigenvalues -- 1.75798 1.86353 1.97027 2.23142 2.26040 Alpha virt. eigenvalues -- 2.65502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301396 0.394662 0.388191 0.410351 -0.040035 -0.105379 2 H 0.394662 0.473608 -0.023883 -0.051279 0.002161 0.000775 3 H 0.388191 -0.023883 0.474196 -0.045271 -0.002124 0.003117 4 C 0.410351 -0.051279 -0.045271 5.273109 0.405767 0.470023 5 H -0.040035 0.002161 -0.002124 0.405767 0.463854 -0.041576 6 C -0.105379 0.000775 0.003117 0.470023 -0.041576 5.301722 7 H 0.002980 -0.000016 -0.000058 -0.047079 -0.002146 0.391073 8 H 0.000321 0.001802 -0.000013 -0.052077 0.002215 0.399314 9 C 0.138823 -0.013014 -0.008692 -0.038874 0.000261 -0.016216 10 H -0.013002 0.000536 -0.000191 -0.003194 0.000245 0.000324 11 H -0.008696 -0.000191 0.000013 0.000578 -0.000008 0.000131 12 C -0.038871 -0.003197 0.000578 -0.036931 0.000024 -0.032657 13 H 0.000262 0.000245 -0.000008 0.000024 0.000003 0.000027 14 C -0.016207 0.000324 0.000131 -0.032644 0.000028 0.055462 15 H 0.000101 -0.000005 0.000000 0.000451 -0.000006 -0.004364 16 H 0.000299 0.000003 -0.000005 -0.003980 0.000273 -0.010250 7 8 9 10 11 12 1 C 0.002980 0.000321 0.138823 -0.013002 -0.008696 -0.038871 2 H -0.000016 0.001802 -0.013014 0.000536 -0.000191 -0.003197 3 H -0.000058 -0.000013 -0.008692 -0.000191 0.000013 0.000578 4 C -0.047079 -0.052077 -0.038874 -0.003194 0.000578 -0.036931 5 H -0.002146 0.002215 0.000261 0.000245 -0.000008 0.000024 6 C 0.391073 0.399314 -0.016216 0.000324 0.000131 -0.032657 7 H 0.468903 -0.023403 0.000101 -0.000005 0.000000 0.000451 8 H -0.023403 0.466057 0.000299 0.000003 -0.000005 -0.003984 9 C 0.000101 0.000299 5.301442 0.394674 0.388200 0.410337 10 H -0.000005 0.000003 0.394674 0.473579 -0.023872 -0.051293 11 H 0.000000 -0.000005 0.388200 -0.023872 0.474189 -0.045287 12 C 0.000451 -0.003984 0.410337 -0.051293 -0.045287 5.273136 13 H -0.000006 0.000273 -0.040037 0.002161 -0.002125 0.405764 14 C -0.004368 -0.010247 -0.105375 0.000773 0.003118 0.470020 15 H -0.000077 -0.000267 0.002979 -0.000016 -0.000058 -0.047070 16 H -0.000267 0.000499 0.000323 0.001802 -0.000013 -0.052083 13 14 15 16 1 C 0.000262 -0.016207 0.000101 0.000299 2 H 0.000245 0.000324 -0.000005 0.000003 3 H -0.000008 0.000131 0.000000 -0.000005 4 C 0.000024 -0.032644 0.000451 -0.003980 5 H 0.000003 0.000028 -0.000006 0.000273 6 C 0.000027 0.055462 -0.004364 -0.010250 7 H -0.000006 -0.004368 -0.000077 -0.000267 8 H 0.000273 -0.010247 -0.000267 0.000499 9 C -0.040037 -0.105375 0.002979 0.000323 10 H 0.002161 0.000773 -0.000016 0.001802 11 H -0.002125 0.003118 -0.000058 -0.000013 12 C 0.405764 0.470020 -0.047070 -0.052083 13 H 0.463850 -0.041571 -0.002145 0.002215 14 C -0.041571 5.301703 0.391074 0.399315 15 H -0.002145 0.391074 0.468882 -0.023402 16 H 0.002215 0.399315 -0.023402 0.466042 Mulliken charges: 1 1 C -0.415197 2 H 0.217469 3 H 0.214019 4 C -0.248973 5 H 0.211065 6 C -0.411526 7 H 0.213916 8 H 0.219214 9 C -0.415229 10 H 0.217474 11 H 0.214025 12 C -0.248937 13 H 0.211067 14 C -0.411538 15 H 0.213922 16 H 0.219229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016291 4 C -0.037907 6 C 0.021603 9 C 0.016270 12 C -0.037870 14 C 0.021614 Electronic spatial extent (au): = 596.0050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0086 Z= 0.0000 Tot= 0.0086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9312 YY= -35.6566 ZZ= -36.6229 XY= 0.0024 XZ= 1.9229 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1943 YY= 3.0803 ZZ= 2.1140 XY= 0.0024 XZ= 1.9229 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.8044 ZZZ= 0.0001 XYY= 0.0013 XXY= -0.8188 XXZ= -0.0008 XZZ= 0.0005 YZZ= 0.0694 YYZ= 0.0004 XYZ= 0.1874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.4669 YYYY= -308.2618 ZZZZ= -87.1261 XXXY= 0.0182 XXXZ= 13.7146 YYYX= 0.0091 YYYZ= -0.0055 ZZZX= 2.6500 ZZZY= -0.0008 XXYY= -116.7075 XXZZ= -79.0117 YYZZ= -68.8382 XXYZ= -0.0007 YYXZ= 4.1355 ZZXY= -0.0012 N-N= 2.275150060881D+02 E-N=-9.932989059795D+02 KE= 2.311105937303D+02 1\1\GINC-CX1-15-34-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\23-Oct-2013\0\\# opt=(calcfc,modredundant) hf/3-21g geom=connectivity\\Chair_ts_allyl_ fragments_opt_redundant\\0,1\C,-2.9779557365,-0.5566172599,3.750897264 4\H,-3.0088574487,-1.5952109724,3.4797758777\H,-2.0592334459,-0.057720 8098,3.5019277228\C,-4.1718810203,0.174625279,3.7676258943\H,-4.101880 7666,1.2478484066,3.7993179601\C,-5.3725361665,-0.4072175246,4.0512508 69\H,-6.2669663537,0.1839821058,4.1131883112\H,-5.5244360338,-1.454444 8435,3.8796594933\C,-2.689557938,-0.8739405133,5.8664932324\H,-2.53153 5168,0.1576089998,6.1194763607\H,-1.7968168317,-1.4720653362,5.8534859 383\C,-3.9106318808,-1.4730731318,6.1987567822\H,-3.9675361094,-2.5470 033272,6.1650331761\C,-5.0731540254,-0.761917065,6.2569486075\H,-6.006 5135294,-1.2530285477,6.4594272026\H,-5.0575044653,0.2927703301,6.4480 342274\\Version=ES64L-G09RevD.01\State=1-A\HF=-231.6161055\RMSD=4.526e -09\RMSF=5.104e-03\Dipole=-0.0033496,0.000127,0.0005824\Quadrupole=2.1 712183,1.8014266,-3.9726449,0.0973986,-0.8587776,0.8606224\PG=C01 [X(C 6H10)]\\@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 2 minutes 0.6 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 14:20:26 2013.