Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Gau-6204.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Physical Computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 6228. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=CR_gauche_opt_3-21g.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.43127 0.64543 -0.30919 C 0.43127 -0.64543 -0.30919 H -0.15757 1.25243 -1.16408 H -0.20545 1.21694 0.58729 H 1.0847 -0.62944 -1.17755 H 1.05837 -0.65052 0.57451 C -1.90454 0.32206 -0.34653 C -2.71435 0.62427 -1.33902 H -2.28514 -0.209 0.50966 H -3.75442 0.35939 -1.3224 H -2.37078 1.1525 -2.20943 C -0.43127 -1.88282 -0.34653 C -0.50521 -2.77554 0.61771 H -1.02901 -2.00547 -1.23399 H -1.146 -3.63379 0.54736 H 0.07516 -2.6864 1.51766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5525 estimate D2E/DX2 ! ! R2 R(1,3) 1.0836 estimate D2E/DX2 ! ! R3 R(1,4) 1.0869 estimate D2E/DX2 ! ! R4 R(1,7) 1.5088 estimate D2E/DX2 ! ! R5 R(2,5) 1.0869 estimate D2E/DX2 ! ! R6 R(2,6) 1.0836 estimate D2E/DX2 ! ! R7 R(2,12) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.077 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.077 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.9913 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7703 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.3636 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.6805 estimate D2E/DX2 ! ! A5 A(3,1,7) 110.3143 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.6327 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.7703 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.9913 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.3636 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.6805 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6327 estimate D2E/DX2 ! ! A12 A(6,2,12) 110.3143 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.7684 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.5356 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.688 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8612 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8015 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3371 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.7684 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.5356 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.688 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8612 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8015 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3371 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.9996 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 116.1423 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -121.9289 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -118.1415 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -0.9996 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 120.9293 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 120.9293 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -121.9289 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -115.1424 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 63.8244 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 6.0167 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -175.0164 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 124.4346 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -56.5986 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -115.1424 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 63.8244 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 124.4346 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -56.5986 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 6.0167 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -175.0164 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.1525 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -1.0302 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.2256 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9571 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.1525 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -1.0302 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2256 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9571 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431271 0.645434 -0.309185 2 6 0 0.431271 -0.645434 -0.309185 3 1 0 -0.157568 1.252428 -1.164081 4 1 0 -0.205452 1.216938 0.587294 5 1 0 1.084698 -0.629437 -1.177553 6 1 0 1.058373 -0.650521 0.574511 7 6 0 -1.904539 0.322056 -0.346525 8 6 0 -2.714353 0.624266 -1.339018 9 1 0 -2.285137 -0.208999 0.509665 10 1 0 -3.754420 0.359390 -1.322400 11 1 0 -2.370779 1.152496 -2.209427 12 6 0 -0.431271 -1.882815 -0.346525 13 6 0 -0.505207 -2.775536 0.617713 14 1 0 -1.029008 -2.005472 -1.233994 15 1 0 -1.146004 -3.633793 0.547355 16 1 0 0.075162 -2.686399 1.517662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552520 0.000000 3 H 1.083606 2.163205 0.000000 4 H 1.086870 2.162758 1.752389 0.000000 5 H 2.162758 1.086870 2.254955 2.861516 0.000000 6 H 2.163205 1.083606 2.849987 2.254955 1.752389 7 C 1.508802 2.528525 2.141470 2.135351 3.245224 8 C 2.504689 3.545087 2.638624 3.218155 4.003827 9 H 2.199407 2.870516 3.076320 2.522778 3.792000 10 H 3.485936 4.422249 3.709438 4.120375 4.941237 11 H 2.762195 3.833400 2.449701 3.537575 4.022483 12 C 2.528525 1.508802 3.251624 3.245224 2.135351 13 C 3.545087 2.504689 4.418160 4.003827 3.218155 14 H 2.870516 2.199407 3.373160 3.792000 2.522778 15 H 4.422249 3.485936 5.270785 4.941237 4.120375 16 H 3.833400 2.762195 4.770772 4.022483 3.537575 6 7 8 9 10 6 H 0.000000 7 C 3.251624 0.000000 8 C 4.418160 1.316120 0.000000 9 H 3.373160 1.077003 2.072724 0.000000 10 H 5.270785 2.091839 1.073395 2.416262 0.000000 11 H 4.770772 2.092227 1.074561 3.042115 1.824910 12 C 2.141470 2.651787 3.533123 2.640368 4.125911 13 C 2.638624 3.533123 4.501975 3.125210 4.914182 14 H 3.076320 2.640368 3.125210 2.800986 3.609468 15 H 3.709438 4.125911 4.914182 3.609468 5.123020 16 H 2.449701 4.055269 5.186764 3.567153 5.657604 11 12 13 14 15 11 H 0.000000 12 C 4.055269 0.000000 13 C 5.186764 1.316120 0.000000 14 H 3.567153 1.077003 2.072724 0.000000 15 H 5.657604 2.091839 1.073395 2.416262 0.000000 16 H 5.883106 2.092227 1.074561 3.042115 1.824910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.776260 1.100131 2 6 0 0.000000 -0.776260 1.100131 3 1 0 0.869603 1.128892 1.642019 4 1 0 -0.882735 1.125987 1.629050 5 1 0 0.882735 -1.125987 1.629050 6 1 0 -0.869603 -1.128892 1.642019 7 6 0 0.000000 1.325893 -0.304998 8 6 0 0.978711 2.027084 -0.836626 9 1 0 -0.872137 1.095791 -0.893525 10 1 0 0.935208 2.384684 -1.847767 11 1 0 1.864203 2.275408 -0.280819 12 6 0 0.000000 -1.325893 -0.304998 13 6 0 -0.978711 -2.027084 -0.836626 14 1 0 0.872137 -1.095791 -0.893525 15 1 0 -0.935208 -2.384684 -1.847767 16 1 0 -1.864203 -2.275408 -0.280819 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0546483 2.2857561 1.8535958 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2510604663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.74D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.683062083 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16989 -11.16934 -11.16738 -11.16699 -11.15377 Alpha occ. eigenvalues -- -11.15377 -1.10258 -1.04559 -0.97720 -0.86515 Alpha occ. eigenvalues -- -0.77434 -0.73545 -0.65369 -0.63824 -0.60844 Alpha occ. eigenvalues -- -0.58266 -0.54635 -0.54128 -0.49359 -0.47574 Alpha occ. eigenvalues -- -0.46067 -0.35961 -0.35751 Alpha virt. eigenvalues -- 0.17839 0.21241 0.27375 0.28552 0.31137 Alpha virt. eigenvalues -- 0.31198 0.33068 0.33638 0.36272 0.38040 Alpha virt. eigenvalues -- 0.40021 0.42526 0.46101 0.47283 0.57192 Alpha virt. eigenvalues -- 0.60349 0.61822 0.84901 0.92488 0.93037 Alpha virt. eigenvalues -- 0.96545 0.99155 1.01851 1.03149 1.06477 Alpha virt. eigenvalues -- 1.09526 1.09563 1.11231 1.11936 1.13301 Alpha virt. eigenvalues -- 1.15644 1.19122 1.28966 1.30813 1.33059 Alpha virt. eigenvalues -- 1.35243 1.35550 1.39487 1.39876 1.40882 Alpha virt. eigenvalues -- 1.42639 1.46386 1.61276 1.66591 1.72617 Alpha virt. eigenvalues -- 1.78303 1.84688 2.01870 2.20173 2.27974 Alpha virt. eigenvalues -- 2.70764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.480197 0.205273 0.394491 0.390350 -0.046439 -0.042299 2 C 0.205273 5.480197 -0.042299 -0.046439 0.390350 0.394491 3 H 0.394491 -0.042299 0.492260 -0.022145 -0.004388 0.001890 4 H 0.390350 -0.046439 -0.022145 0.496919 0.002104 -0.004388 5 H -0.046439 0.390350 -0.004388 0.002104 0.496919 -0.022145 6 H -0.042299 0.394491 0.001890 -0.004388 -0.022145 0.492260 7 C 0.271649 -0.076483 -0.049152 -0.047507 0.003270 0.003310 8 C -0.082015 0.001729 0.001487 0.001062 0.000005 -0.000029 9 H -0.040768 -0.000528 0.002157 -0.000374 0.000035 0.000076 10 H 0.002698 -0.000092 0.000054 -0.000062 0.000001 0.000001 11 H -0.001671 -0.000007 0.002307 0.000049 -0.000007 -0.000001 12 C -0.076483 0.271649 0.003310 0.003270 -0.047507 -0.049152 13 C 0.001729 -0.082015 -0.000029 0.000005 0.001062 0.001487 14 H -0.000528 -0.040768 0.000076 0.000035 -0.000374 0.002157 15 H -0.000092 0.002698 0.000001 0.000001 -0.000062 0.000054 16 H -0.000007 -0.001671 -0.000001 -0.000007 0.000049 0.002307 7 8 9 10 11 12 1 C 0.271649 -0.082015 -0.040768 0.002698 -0.001671 -0.076483 2 C -0.076483 0.001729 -0.000528 -0.000092 -0.000007 0.271649 3 H -0.049152 0.001487 0.002157 0.000054 0.002307 0.003310 4 H -0.047507 0.001062 -0.000374 -0.000062 0.000049 0.003270 5 H 0.003270 0.000005 0.000035 0.000001 -0.000007 -0.047507 6 H 0.003310 -0.000029 0.000076 0.000001 -0.000001 -0.049152 7 C 5.312512 0.543786 0.396689 -0.051421 -0.055691 -0.038759 8 C 0.543786 5.200220 -0.039051 0.396391 0.400560 -0.001809 9 H 0.396689 -0.039051 0.440305 -0.001980 0.002220 0.003194 10 H -0.051421 0.396391 -0.001980 0.467907 -0.021858 0.000026 11 H -0.055691 0.400560 0.002220 -0.021858 0.472791 0.000028 12 C -0.038759 -0.001809 0.003194 0.000026 0.000028 5.312512 13 C -0.001809 -0.000019 0.001306 0.000002 -0.000001 0.543786 14 H 0.003194 0.001306 -0.000015 0.000038 0.000014 0.396689 15 H 0.000026 0.000002 0.000038 0.000000 0.000000 -0.051421 16 H 0.000028 -0.000001 0.000014 0.000000 0.000000 -0.055691 13 14 15 16 1 C 0.001729 -0.000528 -0.000092 -0.000007 2 C -0.082015 -0.040768 0.002698 -0.001671 3 H -0.000029 0.000076 0.000001 -0.000001 4 H 0.000005 0.000035 0.000001 -0.000007 5 H 0.001062 -0.000374 -0.000062 0.000049 6 H 0.001487 0.002157 0.000054 0.002307 7 C -0.001809 0.003194 0.000026 0.000028 8 C -0.000019 0.001306 0.000002 -0.000001 9 H 0.001306 -0.000015 0.000038 0.000014 10 H 0.000002 0.000038 0.000000 0.000000 11 H -0.000001 0.000014 0.000000 0.000000 12 C 0.543786 0.396689 -0.051421 -0.055691 13 C 5.200220 -0.039051 0.396391 0.400560 14 H -0.039051 0.440305 -0.001980 0.002220 15 H 0.396391 -0.001980 0.467907 -0.021858 16 H 0.400560 0.002220 -0.021858 0.472791 Mulliken charges: 1 1 C -0.456086 2 C -0.456086 3 H 0.219981 4 H 0.227127 5 H 0.227127 6 H 0.219981 7 C -0.213641 8 C -0.423623 9 H 0.236682 10 H 0.208295 11 H 0.201265 12 C -0.213641 13 C -0.423623 14 H 0.236682 15 H 0.208295 16 H 0.201265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008979 2 C -0.008979 7 C 0.023041 8 C -0.014063 12 C 0.023041 13 C -0.014063 Electronic spatial extent (au): = 711.7706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3127 Tot= 0.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4039 YY= -42.3742 ZZ= -37.2159 XY= 1.4732 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5941 YY= -3.3762 ZZ= 1.7821 XY= 1.4732 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2936 XYY= 0.0000 XXY= 0.0000 XXZ= 2.0820 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.1752 XYZ= -0.5977 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -150.8043 YYYY= -631.5747 ZZZZ= -241.3050 XXXY= -79.9767 XXXZ= 0.0000 YYYX= -75.3502 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.3542 XXZZ= -64.9184 YYZZ= -126.5124 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.6817 N-N= 2.212510604663D+02 E-N=-9.808136003029D+02 KE= 2.313438100886D+02 Symmetry A KE= 1.166803275412D+02 Symmetry B KE= 1.146634825474D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002726069 0.006613332 -0.001293113 2 6 0.005007987 -0.005088583 0.001366070 3 1 -0.002840945 0.001758255 0.000889985 4 1 -0.001866812 0.000203643 -0.001566007 5 1 -0.000593722 -0.001847742 0.001487339 6 1 0.000578216 -0.003270182 -0.000962329 7 6 -0.005123378 0.006302690 0.001666539 8 6 0.000108889 0.001268507 -0.000048837 9 1 0.000773092 0.001582625 -0.001416646 10 1 -0.000124239 0.000214310 0.000192012 11 1 -0.000003570 -0.000182989 -0.000432885 12 6 0.003936893 -0.007095485 -0.001704473 13 6 0.001210531 -0.000386886 0.000091021 14 1 0.001693635 0.000065611 0.001495511 15 1 0.000158919 -0.000191138 -0.000190903 16 1 -0.000189426 0.000054031 0.000426715 ------------------------------------------------------------------- Cartesian Forces: Max 0.007095485 RMS 0.002471294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021324625 RMS 0.004897221 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00650 0.00650 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04204 Eigenvalues --- 0.04204 0.05447 0.05447 0.09096 0.09096 Eigenvalues --- 0.12678 0.12678 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21956 Eigenvalues --- 0.22000 0.22000 0.27438 0.31471 0.31471 Eigenvalues --- 0.35177 0.35177 0.35562 0.35562 0.36359 Eigenvalues --- 0.36359 0.36660 0.36660 0.36804 0.36804 Eigenvalues --- 0.62908 0.62908 RFO step: Lambda=-7.66236270D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16510523 RMS(Int)= 0.00395540 Iteration 2 RMS(Cart)= 0.00653615 RMS(Int)= 0.00057295 Iteration 3 RMS(Cart)= 0.00002851 RMS(Int)= 0.00057288 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00057288 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93384 0.02132 0.00000 0.07561 0.07561 3.00945 R2 2.04772 -0.00043 0.00000 -0.00120 -0.00120 2.04652 R3 2.05389 -0.00157 0.00000 -0.00437 -0.00437 2.04951 R4 2.85122 0.00230 0.00000 0.00713 0.00713 2.85835 R5 2.05389 -0.00157 0.00000 -0.00437 -0.00437 2.04951 R6 2.04772 -0.00043 0.00000 -0.00120 -0.00120 2.04652 R7 2.85122 0.00230 0.00000 0.00713 0.00713 2.85835 R8 2.48711 0.00053 0.00000 0.00083 0.00083 2.48794 R9 2.03524 -0.00218 0.00000 -0.00587 -0.00587 2.02937 R10 2.02842 0.00007 0.00000 0.00019 0.00019 2.02861 R11 2.03063 0.00026 0.00000 0.00069 0.00069 2.03132 R12 2.48711 0.00053 0.00000 0.00083 0.00083 2.48794 R13 2.03524 -0.00218 0.00000 -0.00587 -0.00587 2.02937 R14 2.02842 0.00007 0.00000 0.00019 0.00019 2.02861 R15 2.03063 0.00026 0.00000 0.00069 0.00069 2.03132 A1 1.90226 -0.00282 0.00000 0.00637 0.00651 1.90876 A2 1.89840 -0.00452 0.00000 -0.01132 -0.01075 1.88765 A3 1.94366 0.01957 0.00000 0.09451 0.09415 2.03781 A4 1.87938 0.00189 0.00000 -0.02019 -0.02130 1.85808 A5 1.92535 -0.00784 0.00000 -0.03728 -0.03908 1.88627 A6 1.91345 -0.00681 0.00000 -0.03540 -0.03623 1.87722 A7 1.89840 -0.00452 0.00000 -0.01132 -0.01075 1.88765 A8 1.90226 -0.00282 0.00000 0.00637 0.00651 1.90876 A9 1.94366 0.01957 0.00000 0.09451 0.09415 2.03781 A10 1.87938 0.00189 0.00000 -0.02019 -0.02130 1.85808 A11 1.91345 -0.00681 0.00000 -0.03540 -0.03623 1.87722 A12 1.92535 -0.00784 0.00000 -0.03728 -0.03908 1.88627 A13 2.17762 -0.00070 0.00000 -0.00298 -0.00309 2.17453 A14 2.01648 0.00022 0.00000 0.00087 0.00076 2.01723 A15 2.08895 0.00049 0.00000 0.00255 0.00243 2.09138 A16 2.12688 -0.00021 0.00000 -0.00125 -0.00125 2.12563 A17 2.12584 0.00028 0.00000 0.00169 0.00169 2.12753 A18 2.03046 -0.00007 0.00000 -0.00044 -0.00044 2.03002 A19 2.17762 -0.00070 0.00000 -0.00298 -0.00309 2.17453 A20 2.01648 0.00022 0.00000 0.00087 0.00076 2.01723 A21 2.08895 0.00049 0.00000 0.00255 0.00243 2.09138 A22 2.12688 -0.00021 0.00000 -0.00125 -0.00125 2.12563 A23 2.12584 0.00028 0.00000 0.00169 0.00169 2.12753 A24 2.03046 -0.00007 0.00000 -0.00044 -0.00044 2.03002 D1 -0.01745 0.00001 0.00000 0.00055 0.00026 -0.01718 D2 2.02707 -0.00183 0.00000 -0.02638 -0.02751 1.99956 D3 -2.12806 -0.00087 0.00000 -0.00749 -0.00777 -2.13583 D4 -2.06196 0.00186 0.00000 0.02749 0.02804 -2.03392 D5 -0.01745 0.00001 0.00000 0.00055 0.00026 -0.01718 D6 2.11061 0.00098 0.00000 0.01944 0.02000 2.13062 D7 2.11061 0.00098 0.00000 0.01944 0.02000 2.13062 D8 -2.12806 -0.00087 0.00000 -0.00749 -0.00777 -2.13583 D9 0.00000 0.00010 0.00000 0.01139 0.01197 0.01197 D10 -2.00961 -0.00100 0.00000 -0.02548 -0.02536 -2.03498 D11 1.11395 -0.00029 0.00000 0.00275 0.00286 1.11680 D12 0.10501 0.00320 0.00000 0.02043 0.01938 0.12439 D13 -3.05461 0.00390 0.00000 0.04866 0.04760 -3.00702 D14 2.17179 -0.00341 0.00000 -0.04865 -0.04770 2.12409 D15 -0.98783 -0.00271 0.00000 -0.02042 -0.01948 -1.00732 D16 -2.00961 -0.00100 0.00000 -0.02548 -0.02536 -2.03498 D17 1.11395 -0.00029 0.00000 0.00275 0.00286 1.11680 D18 2.17179 -0.00341 0.00000 -0.04865 -0.04770 2.12409 D19 -0.98783 -0.00271 0.00000 -0.02042 -0.01948 -1.00732 D20 0.10501 0.00320 0.00000 0.02043 0.01938 0.12439 D21 -3.05461 0.00390 0.00000 0.04866 0.04760 -3.00702 D22 3.12680 0.00062 0.00000 0.02113 0.02113 -3.13525 D23 -0.01798 0.00066 0.00000 0.02227 0.02228 0.00430 D24 0.00394 -0.00011 0.00000 -0.00818 -0.00818 -0.00425 D25 -3.14084 -0.00006 0.00000 -0.00703 -0.00704 3.13530 D26 3.12680 0.00062 0.00000 0.02113 0.02113 -3.13525 D27 -0.01798 0.00066 0.00000 0.02227 0.02228 0.00430 D28 0.00394 -0.00011 0.00000 -0.00818 -0.00818 -0.00425 D29 -3.14084 -0.00006 0.00000 -0.00703 -0.00704 3.13530 Item Value Threshold Converged? Maximum Force 0.021325 0.000450 NO RMS Force 0.004897 0.000300 NO Maximum Displacement 0.586414 0.001800 NO RMS Displacement 0.167211 0.001200 NO Predicted change in Energy=-3.986928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501990 0.621867 -0.333326 2 6 0 0.381454 -0.702408 -0.288898 3 1 0 -0.209880 1.219895 -1.187647 4 1 0 -0.271877 1.211301 0.547512 5 1 0 1.052382 -0.689777 -1.140928 6 1 0 1.007329 -0.687049 0.594772 7 6 0 -2.002636 0.438140 -0.380135 8 6 0 -2.771291 0.817534 -1.379414 9 1 0 -2.439615 -0.029565 0.482161 10 1 0 -3.834429 0.669707 -1.362841 11 1 0 -2.370056 1.293728 -2.255610 12 6 0 -0.363026 -2.018846 -0.313870 13 6 0 -0.350294 -2.903338 0.661241 14 1 0 -0.923527 -2.217645 -1.208057 15 1 0 -0.891835 -3.827738 0.593364 16 1 0 0.203787 -2.741202 1.567980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592530 0.000000 3 H 1.082972 2.202878 0.000000 4 H 1.084555 2.188311 1.736287 0.000000 5 H 2.188311 1.084555 2.289615 2.866809 0.000000 6 H 2.202878 1.082972 2.880113 2.289615 1.736287 7 C 1.512576 2.644439 2.115937 2.110410 3.344270 8 C 2.506455 3.665958 2.599903 3.180435 4.116958 9 H 2.200857 3.000946 3.053051 2.498621 3.906960 10 H 3.488172 4.561768 3.670253 4.078547 5.077240 11 H 2.763376 3.927254 2.410883 3.502376 4.109732 12 C 2.644439 1.512576 3.358033 3.344270 2.110410 13 C 3.665958 2.506455 4.520968 4.116958 3.180435 14 H 3.000946 2.200857 3.510896 3.906960 2.498621 15 H 4.561768 3.488172 5.395893 5.077240 4.078547 16 H 3.927254 2.763376 4.843025 4.109732 3.502376 6 7 8 9 10 6 H 0.000000 7 C 3.358033 0.000000 8 C 4.520968 1.316559 0.000000 9 H 3.510896 1.073896 2.071967 0.000000 10 H 5.395893 2.091603 1.073494 2.416303 0.000000 11 H 4.843025 2.093904 1.074928 3.041600 1.825055 12 C 2.115937 2.954572 3.870423 2.983810 4.514344 13 C 2.599903 3.870423 4.885733 3.557514 5.385421 14 H 3.053051 2.983810 3.557514 3.153260 4.102939 15 H 3.670253 4.514344 5.385421 4.102939 5.719494 16 H 2.410883 4.332629 5.495709 3.939486 6.044105 11 12 13 14 15 11 H 0.000000 12 C 4.332629 0.000000 13 C 5.495709 1.316559 0.000000 14 H 3.939486 1.073896 2.071967 0.000000 15 H 6.044105 2.091603 1.073494 2.416303 0.000000 16 H 6.125779 2.093904 1.074928 3.041600 1.825055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239170 0.759497 1.034476 2 6 0 0.239170 -0.759497 1.034476 3 1 0 0.472898 1.360195 1.586699 4 1 0 -1.176707 0.818540 1.576506 5 1 0 1.176707 -0.818540 1.576506 6 1 0 -0.472898 -1.360195 1.586699 7 6 0 -0.451430 1.406622 -0.316102 8 6 0 0.239170 2.431130 -0.770835 9 1 0 -1.233966 0.981372 -0.916145 10 1 0 0.046362 2.859371 -1.736145 11 1 0 1.025412 2.886143 -0.196155 12 6 0 0.451430 -1.406622 -0.316102 13 6 0 -0.239170 -2.431130 -0.770835 14 1 0 1.233966 -0.981372 -0.916145 15 1 0 -0.046362 -2.859371 -1.736145 16 1 0 -1.025412 -2.886143 -0.196155 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6226927 1.9471973 1.6637210 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4585173620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.44D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985925 0.000000 0.000000 -0.167189 Ang= -19.25 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.683724358 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000989634 -0.001268074 -0.000996017 2 6 -0.000836987 0.001370071 0.001000897 3 1 0.002136900 -0.001353981 -0.000769379 4 1 0.001728713 -0.000896369 0.001092107 5 1 -0.000119471 0.001971645 -0.001040657 6 1 -0.000468381 0.002468865 0.000822724 7 6 0.002582008 -0.006310705 -0.000125083 8 6 0.000609395 0.000073560 0.000012869 9 1 -0.000656969 -0.001513992 0.000434760 10 1 0.000036791 0.000594184 0.000334007 11 1 0.000007973 -0.000444897 -0.000108868 12 6 -0.004846228 0.004797781 0.000052692 13 6 0.000301085 0.000534812 0.000016241 14 1 -0.001629322 -0.000013679 -0.000507856 15 1 0.000577368 -0.000183811 -0.000314371 16 1 -0.000412509 0.000174591 0.000095934 ------------------------------------------------------------------- Cartesian Forces: Max 0.006310705 RMS 0.001658671 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 0.013367810 RMS 0.003168869 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.62D-04 DEPred=-3.99D-03 R= 1.66D-01 Trust test= 1.66D-01 RLast= 2.17D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00650 0.01717 0.01722 Eigenvalues --- 0.03182 0.03198 0.03198 0.03199 0.03630 Eigenvalues --- 0.03631 0.05271 0.05472 0.10017 0.10401 Eigenvalues --- 0.13239 0.13256 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.21932 0.22000 Eigenvalues --- 0.22023 0.25337 0.31354 0.31471 0.35054 Eigenvalues --- 0.35177 0.35523 0.35562 0.36025 0.36359 Eigenvalues --- 0.36658 0.36660 0.36802 0.36804 0.38401 Eigenvalues --- 0.62908 0.62923 RFO step: Lambda=-2.06471955D-04 EMin= 2.30159529D-03 Quartic linear search produced a step of -0.47617. Iteration 1 RMS(Cart)= 0.07552335 RMS(Int)= 0.00162205 Iteration 2 RMS(Cart)= 0.00222201 RMS(Int)= 0.00011241 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00011239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011239 ClnCor: largest displacement from symmetrization is 3.63D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00945 -0.01337 -0.03600 0.00617 -0.02983 2.97961 R2 2.04652 0.00044 0.00057 0.00012 0.00069 2.04721 R3 2.04951 0.00077 0.00208 -0.00076 0.00132 2.05083 R4 2.85835 -0.00165 -0.00340 0.00030 -0.00309 2.85526 R5 2.04951 0.00077 0.00208 -0.00076 0.00132 2.05083 R6 2.04652 0.00044 0.00057 0.00012 0.00069 2.04721 R7 2.85835 -0.00165 -0.00340 0.00030 -0.00309 2.85526 R8 2.48794 -0.00050 -0.00040 -0.00003 -0.00043 2.48751 R9 2.02937 0.00128 0.00280 -0.00073 0.00207 2.03144 R10 2.02861 -0.00011 -0.00009 -0.00008 -0.00017 2.02844 R11 2.03132 -0.00011 -0.00033 0.00015 -0.00018 2.03114 R12 2.48794 -0.00050 -0.00040 -0.00003 -0.00043 2.48751 R13 2.02937 0.00128 0.00280 -0.00073 0.00207 2.03144 R14 2.02861 -0.00011 -0.00009 -0.00008 -0.00017 2.02844 R15 2.03132 -0.00011 -0.00033 0.00015 -0.00018 2.03114 A1 1.90876 0.00182 -0.00310 -0.00407 -0.00722 1.90154 A2 1.88765 0.00174 0.00512 -0.00795 -0.00299 1.88466 A3 2.03781 -0.01259 -0.04483 0.00182 -0.04304 1.99477 A4 1.85808 -0.00083 0.01014 0.01089 0.02126 1.87934 A5 1.88627 0.00555 0.01861 -0.00073 0.01821 1.90448 A6 1.87722 0.00518 0.01725 0.00125 0.01852 1.89574 A7 1.88765 0.00174 0.00512 -0.00795 -0.00299 1.88466 A8 1.90876 0.00182 -0.00310 -0.00407 -0.00722 1.90154 A9 2.03781 -0.01259 -0.04483 0.00182 -0.04304 1.99477 A10 1.85808 -0.00083 0.01014 0.01089 0.02126 1.87934 A11 1.87722 0.00518 0.01725 0.00125 0.01852 1.89574 A12 1.88627 0.00555 0.01861 -0.00073 0.01821 1.90448 A13 2.17453 -0.00093 0.00147 -0.00341 -0.00205 2.17247 A14 2.01723 0.00077 -0.00036 0.00247 0.00200 2.01923 A15 2.09138 0.00017 -0.00116 0.00112 -0.00015 2.09123 A16 2.12563 -0.00007 0.00059 -0.00070 -0.00011 2.12552 A17 2.12753 0.00004 -0.00081 0.00076 -0.00004 2.12749 A18 2.03002 0.00003 0.00021 -0.00006 0.00014 2.03017 A19 2.17453 -0.00093 0.00147 -0.00341 -0.00205 2.17247 A20 2.01723 0.00077 -0.00036 0.00247 0.00200 2.01923 A21 2.09138 0.00017 -0.00116 0.00112 -0.00015 2.09123 A22 2.12563 -0.00007 0.00059 -0.00070 -0.00011 2.12552 A23 2.12753 0.00004 -0.00081 0.00076 -0.00004 2.12749 A24 2.03002 0.00003 0.00021 -0.00006 0.00014 2.03017 D1 -0.01718 -0.00012 -0.00013 -0.05070 -0.05073 -0.06791 D2 1.99956 0.00082 0.01310 -0.04430 -0.03101 1.96855 D3 -2.13583 0.00039 0.00370 -0.04731 -0.04361 -2.17944 D4 -2.03392 -0.00106 -0.01335 -0.05710 -0.07045 -2.10437 D5 -0.01718 -0.00012 -0.00013 -0.05070 -0.05073 -0.06791 D6 2.13062 -0.00055 -0.00953 -0.05371 -0.06334 2.06728 D7 2.13062 -0.00055 -0.00953 -0.05371 -0.06334 2.06728 D8 -2.13583 0.00039 0.00370 -0.04731 -0.04361 -2.17944 D9 0.01197 -0.00004 -0.00570 -0.05032 -0.05622 -0.04425 D10 -2.03498 -0.00024 0.01208 -0.00167 0.01037 -2.02461 D11 1.11680 -0.00032 -0.00136 -0.02260 -0.02401 1.09279 D12 0.12439 -0.00241 -0.00923 -0.00639 -0.01541 0.10898 D13 -3.00702 -0.00249 -0.02266 -0.02732 -0.04979 -3.05680 D14 2.12409 0.00199 0.02271 0.00654 0.02910 2.15319 D15 -1.00732 0.00191 0.00928 -0.01439 -0.00528 -1.01259 D16 -2.03498 -0.00024 0.01208 -0.00167 0.01037 -2.02461 D17 1.11680 -0.00032 -0.00136 -0.02260 -0.02401 1.09279 D18 2.12409 0.00199 0.02271 0.00654 0.02910 2.15319 D19 -1.00732 0.00191 0.00928 -0.01439 -0.00528 -1.01259 D20 0.12439 -0.00241 -0.00923 -0.00639 -0.01541 0.10898 D21 -3.00702 -0.00249 -0.02266 -0.02732 -0.04979 -3.05680 D22 -3.13525 0.00053 -0.01006 -0.00227 -0.01233 3.13561 D23 0.00430 0.00034 -0.01061 -0.00558 -0.01618 -0.01188 D24 -0.00425 0.00062 0.00390 0.01950 0.02339 0.01914 D25 3.13530 0.00043 0.00335 0.01619 0.01954 -3.12835 D26 -3.13525 0.00053 -0.01006 -0.00227 -0.01233 3.13561 D27 0.00430 0.00034 -0.01061 -0.00558 -0.01618 -0.01188 D28 -0.00425 0.00062 0.00390 0.01950 0.02339 0.01914 D29 3.13530 0.00043 0.00335 0.01619 0.01954 -3.12835 Item Value Threshold Converged? Maximum Force 0.013368 0.000450 NO RMS Force 0.003169 0.000300 NO Maximum Displacement 0.239416 0.001800 NO RMS Displacement 0.075737 0.001200 NO Predicted change in Energy=-8.621213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477515 0.629099 -0.311636 2 6 0 0.398431 -0.681943 -0.309263 3 1 0 -0.182038 1.248110 -1.150170 4 1 0 -0.258940 1.179741 0.597647 5 1 0 1.030398 -0.664262 -1.191352 6 1 0 1.045661 -0.671048 0.559412 7 6 0 -1.966511 0.381692 -0.379614 8 6 0 -2.738830 0.753999 -1.378434 9 1 0 -2.387945 -0.156259 0.450210 10 1 0 -3.792792 0.550707 -1.384349 11 1 0 -2.350646 1.282557 -2.230026 12 6 0 -0.401330 -1.963853 -0.314460 13 6 0 -0.396518 -2.849000 0.659821 14 1 0 -1.022184 -2.122347 -1.177608 15 1 0 -0.986757 -3.744343 0.613168 16 1 0 0.202013 -2.718247 1.542960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576743 0.000000 3 H 1.083338 2.183843 0.000000 4 H 1.085254 2.172668 1.750843 0.000000 5 H 2.172668 1.085254 2.264700 2.874588 0.000000 6 H 2.183843 1.083338 2.848347 2.264700 1.750843 7 C 1.510940 2.594073 2.128093 2.123139 3.276339 8 C 2.503439 3.612127 2.614084 3.199376 4.031569 9 H 2.201576 2.935478 3.065859 2.517796 3.825946 10 H 3.485387 4.499065 3.684936 4.100256 4.977606 11 H 2.759682 3.886645 2.422836 3.518741 4.037376 12 C 2.594073 1.510940 3.326140 3.276339 2.123139 13 C 3.612127 2.503439 4.484237 4.031569 3.199376 14 H 2.935478 2.201576 3.473698 3.825946 2.517796 15 H 4.499065 3.485387 5.355513 4.977606 4.100256 16 H 3.886645 2.759682 4.809619 4.037376 3.518741 6 7 8 9 10 6 H 0.000000 7 C 3.326140 0.000000 8 C 4.484237 1.316333 0.000000 9 H 3.473698 1.074991 2.072590 0.000000 10 H 5.355513 2.091258 1.073405 2.416403 0.000000 11 H 4.809619 2.093595 1.074834 3.042243 1.824982 12 C 2.128093 2.820571 3.739342 2.792626 4.355422 13 C 2.614084 3.739342 4.756314 3.355678 5.222195 14 H 3.065859 2.792626 3.355678 2.894926 3.855416 15 H 3.684936 4.355422 5.222195 3.855416 5.505576 16 H 2.422836 4.243632 5.407365 3.803389 5.934111 11 12 13 14 15 11 H 0.000000 12 C 4.243632 0.000000 13 C 5.407365 1.316333 0.000000 14 H 3.803389 1.074991 2.072590 0.000000 15 H 5.934111 2.091258 1.073405 2.416403 0.000000 16 H 6.062831 2.093595 1.074834 3.042243 1.824982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257679 0.745071 1.056075 2 6 0 0.257679 -0.745071 1.056075 3 1 0 0.433837 1.356486 1.623170 4 1 0 -1.214461 0.768700 1.567728 5 1 0 1.214461 -0.768700 1.567728 6 1 0 -0.433837 -1.356486 1.623170 7 6 0 -0.432052 1.342474 -0.320748 8 6 0 0.257679 2.364155 -0.782450 9 1 0 -1.161940 0.863160 -0.947747 10 1 0 0.101698 2.750909 -1.771535 11 1 0 1.003795 2.860398 -0.188882 12 6 0 0.432052 -1.342474 -0.320748 13 6 0 -0.257679 -2.364155 -0.782450 14 1 0 1.161940 -0.863160 -0.947747 15 1 0 -0.101698 -2.750909 -1.771535 16 1 0 -1.003795 -2.860398 -0.188882 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4633979 2.0656556 1.7351220 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4359994479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.18D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001085 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.684958736 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000479971 -0.000318560 -0.000018478 2 6 -0.000478124 -0.000321628 -0.000012154 3 1 -0.000057069 0.000823769 0.000977616 4 1 -0.000211548 0.000744956 -0.000605565 5 1 0.000580269 -0.000498581 0.000617353 6 1 0.000781933 -0.000339424 -0.000954441 7 6 0.000940002 -0.002572258 -0.001346815 8 6 -0.000177229 0.000890578 0.000264159 9 1 -0.000032939 0.000567118 0.000380792 10 1 -0.000080794 0.000183437 0.000050987 11 1 -0.000028916 -0.000111767 -0.000016525 12 6 -0.002075492 0.001813537 0.001310511 13 6 0.000766232 -0.000497013 -0.000245327 14 1 0.000527830 -0.000236437 -0.000364969 15 1 0.000140769 -0.000143363 -0.000049069 16 1 -0.000114954 0.000015635 0.000011925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002572258 RMS 0.000754670 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 0.001284594 RMS 0.000434262 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-03 DEPred=-8.62D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3153D-01 Trust test= 1.43D+00 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00649 0.00650 0.01717 0.01779 Eigenvalues --- 0.03194 0.03198 0.03198 0.03200 0.03903 Eigenvalues --- 0.03916 0.05381 0.05418 0.09560 0.10450 Eigenvalues --- 0.12958 0.12983 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.21943 0.22001 Eigenvalues --- 0.22023 0.23921 0.31384 0.31471 0.33370 Eigenvalues --- 0.35177 0.35285 0.35562 0.35768 0.36359 Eigenvalues --- 0.36649 0.36660 0.36660 0.36804 0.36828 Eigenvalues --- 0.62908 0.62955 RFO step: Lambda=-3.44887373D-04 EMin= 1.88222460D-03 Quartic linear search produced a step of -0.00943. Iteration 1 RMS(Cart)= 0.05569881 RMS(Int)= 0.00094586 Iteration 2 RMS(Cart)= 0.00130350 RMS(Int)= 0.00005385 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00005385 ClnCor: largest displacement from symmetrization is 3.16D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97961 0.00024 0.00028 -0.00055 -0.00027 2.97934 R2 2.04721 -0.00030 -0.00001 -0.00075 -0.00076 2.04645 R3 2.05083 -0.00017 -0.00001 -0.00047 -0.00048 2.05036 R4 2.85526 -0.00041 0.00003 -0.00145 -0.00142 2.85384 R5 2.05083 -0.00017 -0.00001 -0.00047 -0.00048 2.05036 R6 2.04721 -0.00030 -0.00001 -0.00075 -0.00076 2.04645 R7 2.85526 -0.00041 0.00003 -0.00145 -0.00142 2.85384 R8 2.48751 0.00021 0.00000 0.00029 0.00030 2.48780 R9 2.03144 0.00002 -0.00002 0.00013 0.00011 2.03155 R10 2.02844 0.00004 0.00000 0.00009 0.00010 2.02854 R11 2.03114 -0.00005 0.00000 -0.00013 -0.00013 2.03101 R12 2.48751 0.00021 0.00000 0.00029 0.00030 2.48780 R13 2.03144 0.00002 -0.00002 0.00013 0.00011 2.03155 R14 2.02844 0.00004 0.00000 0.00009 0.00010 2.02854 R15 2.03114 -0.00005 0.00000 -0.00013 -0.00013 2.03101 A1 1.90154 0.00097 0.00007 0.00638 0.00645 1.90799 A2 1.88466 0.00071 0.00003 0.00373 0.00375 1.88841 A3 1.99477 -0.00128 0.00041 -0.00686 -0.00644 1.98833 A4 1.87934 -0.00081 -0.00020 -0.00659 -0.00680 1.87254 A5 1.90448 0.00013 -0.00017 0.00122 0.00106 1.90554 A6 1.89574 0.00028 -0.00017 0.00195 0.00179 1.89753 A7 1.88466 0.00071 0.00003 0.00373 0.00375 1.88841 A8 1.90154 0.00097 0.00007 0.00638 0.00645 1.90799 A9 1.99477 -0.00128 0.00041 -0.00686 -0.00644 1.98833 A10 1.87934 -0.00081 -0.00020 -0.00659 -0.00680 1.87254 A11 1.89574 0.00028 -0.00017 0.00195 0.00179 1.89753 A12 1.90448 0.00013 -0.00017 0.00122 0.00106 1.90554 A13 2.17247 0.00003 0.00002 -0.00028 -0.00044 2.17204 A14 2.01923 -0.00011 -0.00002 -0.00002 -0.00022 2.01901 A15 2.09123 0.00010 0.00000 0.00103 0.00085 2.09208 A16 2.12552 0.00004 0.00000 0.00013 0.00013 2.12565 A17 2.12749 0.00001 0.00000 0.00016 0.00016 2.12764 A18 2.03017 -0.00005 0.00000 -0.00030 -0.00031 2.02986 A19 2.17247 0.00003 0.00002 -0.00028 -0.00044 2.17204 A20 2.01923 -0.00011 -0.00002 -0.00002 -0.00022 2.01901 A21 2.09123 0.00010 0.00000 0.00103 0.00085 2.09208 A22 2.12552 0.00004 0.00000 0.00013 0.00013 2.12565 A23 2.12749 0.00001 0.00000 0.00016 0.00016 2.12764 A24 2.03017 -0.00005 0.00000 -0.00030 -0.00031 2.02986 D1 -0.06791 -0.00017 0.00048 -0.07591 -0.07543 -0.14334 D2 1.96855 -0.00023 0.00029 -0.07826 -0.07796 1.89059 D3 -2.17944 -0.00022 0.00041 -0.07664 -0.07622 -2.25566 D4 -2.10437 -0.00012 0.00066 -0.07356 -0.07291 -2.17728 D5 -0.06791 -0.00017 0.00048 -0.07591 -0.07543 -0.14334 D6 2.06728 -0.00016 0.00060 -0.07429 -0.07370 1.99358 D7 2.06728 -0.00016 0.00060 -0.07429 -0.07370 1.99358 D8 -2.17944 -0.00022 0.00041 -0.07664 -0.07622 -2.25566 D9 -0.04425 -0.00020 0.00053 -0.07501 -0.07449 -0.11874 D10 -2.02461 -0.00053 -0.00010 -0.03662 -0.03671 -2.06132 D11 1.09279 0.00018 0.00023 -0.00124 -0.00102 1.09177 D12 0.10898 -0.00006 0.00015 -0.03218 -0.03203 0.07695 D13 -3.05680 0.00065 0.00047 0.00320 0.00367 -3.05314 D14 2.15319 -0.00080 -0.00027 -0.03829 -0.03856 2.11463 D15 -1.01259 -0.00009 0.00005 -0.00291 -0.00286 -1.01546 D16 -2.02461 -0.00053 -0.00010 -0.03662 -0.03671 -2.06132 D17 1.09279 0.00018 0.00023 -0.00124 -0.00102 1.09177 D18 2.15319 -0.00080 -0.00027 -0.03829 -0.03856 2.11463 D19 -1.01259 -0.00009 0.00005 -0.00291 -0.00286 -1.01546 D20 0.10898 -0.00006 0.00015 -0.03218 -0.03203 0.07695 D21 -3.05680 0.00065 0.00047 0.00320 0.00367 -3.05314 D22 3.13561 0.00054 0.00012 0.02505 0.02517 -3.12241 D23 -0.01188 0.00045 0.00015 0.02189 0.02205 0.01017 D24 0.01914 -0.00020 -0.00022 -0.01169 -0.01191 0.00723 D25 -3.12835 -0.00028 -0.00018 -0.01484 -0.01503 3.13980 D26 3.13561 0.00054 0.00012 0.02505 0.02517 -3.12241 D27 -0.01188 0.00045 0.00015 0.02189 0.02205 0.01017 D28 0.01914 -0.00020 -0.00022 -0.01169 -0.01191 0.00723 D29 -3.12835 -0.00028 -0.00018 -0.01484 -0.01503 3.13980 Item Value Threshold Converged? Maximum Force 0.001285 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.159007 0.001800 NO RMS Displacement 0.055354 0.001200 NO Predicted change in Energy=-1.810258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492205 0.619159 -0.303801 2 6 0 0.383993 -0.691465 -0.318029 3 1 0 -0.179832 1.267760 -1.112807 4 1 0 -0.298867 1.145946 0.624824 5 1 0 0.985158 -0.687375 -1.221252 6 1 0 1.066296 -0.675436 0.522779 7 6 0 -1.976517 0.364745 -0.416768 8 6 0 -2.732845 0.795458 -1.404491 9 1 0 -2.414681 -0.200671 0.385757 10 1 0 -3.788722 0.604127 -1.433162 11 1 0 -2.329613 1.364624 -2.222155 12 6 0 -0.422436 -1.967696 -0.278301 13 6 0 -0.357108 -2.860126 0.687330 14 1 0 -1.076239 -2.131919 -1.115738 15 1 0 -0.938041 -3.762492 0.663669 16 1 0 0.286156 -2.730037 1.538452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576598 0.000000 3 H 1.082936 2.188181 0.000000 4 H 1.085001 2.175167 1.745958 0.000000 5 H 2.175167 1.085001 2.278490 2.901342 0.000000 6 H 2.188181 1.082936 2.829132 2.278490 1.745958 7 C 1.510189 2.587922 2.127907 2.123605 3.244329 8 C 2.502612 3.620224 2.612666 3.188292 4.006984 9 H 2.200801 2.927246 3.065377 2.519365 3.791868 10 H 3.484639 4.509283 3.683358 4.087537 4.950032 11 H 2.758961 3.900879 2.421073 3.503860 4.024949 12 C 2.587922 1.510189 3.350140 3.244329 2.123605 13 C 3.620224 2.502612 4.506814 4.006984 3.188292 14 H 2.927246 2.200801 3.515875 3.791868 2.519365 15 H 4.509283 3.484639 5.388338 4.950032 4.087537 16 H 3.900879 2.758961 4.819616 4.024949 3.503860 6 7 8 9 10 6 H 0.000000 7 C 3.350140 0.000000 8 C 4.506814 1.316489 0.000000 9 H 3.515875 1.075048 2.073280 0.000000 10 H 5.388338 2.091518 1.073455 2.417468 0.000000 11 H 4.819616 2.093766 1.074765 3.042793 1.824792 12 C 2.127907 2.806176 3.773767 2.744521 4.390884 13 C 2.612666 3.773767 4.835612 3.375983 5.317284 14 H 3.065377 2.744521 3.375983 2.788483 3.865782 15 H 3.683358 4.390884 5.317284 3.865782 5.620537 16 H 2.421073 4.303516 5.495853 3.875683 6.045806 11 12 13 14 15 11 H 0.000000 12 C 4.303516 0.000000 13 C 5.495853 1.316489 0.000000 14 H 3.875683 1.075048 2.073280 0.000000 15 H 6.045806 2.091518 1.073455 2.417468 0.000000 16 H 6.144156 2.093766 1.074765 3.042793 1.824792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267205 0.741631 1.040495 2 6 0 0.267205 -0.741631 1.040495 3 1 0 0.390772 1.359520 1.638852 4 1 0 -1.241225 0.750871 1.518436 5 1 0 1.241225 -0.750871 1.518436 6 1 0 -0.390772 -1.359520 1.638852 7 6 0 -0.397728 1.345536 -0.337523 8 6 0 0.267205 2.402995 -0.753200 9 1 0 -1.097005 0.860517 -0.994407 10 1 0 0.128288 2.807339 -1.737840 11 1 0 0.972645 2.914039 -0.123670 12 6 0 0.397728 -1.345536 -0.337523 13 6 0 -0.267205 -2.402995 -0.753200 14 1 0 1.097005 -0.860517 -0.994407 15 1 0 -0.128288 -2.807339 -1.737840 16 1 0 -0.972645 -2.914039 -0.123670 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6944157 2.0247898 1.7125403 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2954588353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.18D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001277 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.685215786 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000649804 -0.001501130 0.000240014 2 6 -0.001127261 0.001182099 -0.000255279 3 1 0.000398678 0.000290641 0.000297035 4 1 -0.000721882 0.000119223 0.000277268 5 1 -0.000153220 -0.000703956 -0.000305246 6 1 0.000433625 0.000265493 -0.000270425 7 6 -0.000298793 0.001324273 -0.000241816 8 6 -0.000163396 0.000219424 0.000226432 9 1 0.000088238 -0.000120902 -0.000115042 10 1 0.000011144 -0.000179574 -0.000133182 11 1 0.000022270 -0.000154729 -0.000056835 12 6 0.001097881 -0.000790333 0.000267365 13 6 0.000150214 -0.000228232 -0.000226853 14 1 -0.000083023 0.000124387 0.000115209 15 1 -0.000167418 0.000075153 0.000128186 16 1 -0.000136861 0.000078160 0.000053171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501130 RMS 0.000492362 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 0.001557525 RMS 0.000375620 Search for a local minimum. Step number 4 out of a maximum of 78 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 1 2 3 4 DE= -2.57D-04 DEPred=-1.81D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4608D-01 Trust test= 1.42D+00 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00026 0.00650 0.00695 0.01717 0.02385 Eigenvalues --- 0.03198 0.03199 0.03217 0.03500 0.03933 Eigenvalues --- 0.03981 0.05183 0.05369 0.09527 0.10265 Eigenvalues --- 0.12956 0.13229 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.21945 0.21998 Eigenvalues --- 0.22000 0.28756 0.31289 0.31471 0.35177 Eigenvalues --- 0.35188 0.35562 0.35655 0.36319 0.36359 Eigenvalues --- 0.36659 0.36660 0.36804 0.36806 0.46054 Eigenvalues --- 0.62908 0.62959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.89351073D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95851 -0.95851 Iteration 1 RMS(Cart)= 0.17353083 RMS(Int)= 0.30775112 Iteration 2 RMS(Cart)= 0.12491786 RMS(Int)= 0.23438371 Iteration 3 RMS(Cart)= 0.13040369 RMS(Int)= 0.16165631 Iteration 4 RMS(Cart)= 0.13412864 RMS(Int)= 0.08895376 Iteration 5 RMS(Cart)= 0.13483783 RMS(Int)= 0.01678874 Iteration 6 RMS(Cart)= 0.03067015 RMS(Int)= 0.00141545 Iteration 7 RMS(Cart)= 0.00034778 RMS(Int)= 0.00139523 Iteration 8 RMS(Cart)= 0.00000005 RMS(Int)= 0.00139523 ClnCor: largest displacement from symmetrization is 7.93D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97934 0.00001 -0.00026 -0.00692 -0.00719 2.97215 R2 2.04645 0.00007 -0.00073 -0.00417 -0.00490 2.04156 R3 2.05036 0.00017 -0.00046 -0.00297 -0.00343 2.04692 R4 2.85384 0.00018 -0.00136 -0.00958 -0.01093 2.84291 R5 2.05036 0.00017 -0.00046 -0.00297 -0.00343 2.04692 R6 2.04645 0.00007 -0.00073 -0.00417 -0.00490 2.04156 R7 2.85384 0.00018 -0.00136 -0.00958 -0.01093 2.84291 R8 2.48780 0.00001 0.00028 0.00177 0.00205 2.48986 R9 2.03155 -0.00006 0.00010 0.00011 0.00021 2.03176 R10 2.02854 0.00002 0.00009 0.00056 0.00065 2.02919 R11 2.03101 -0.00003 -0.00013 -0.00087 -0.00100 2.03001 R12 2.48780 0.00001 0.00028 0.00177 0.00205 2.48986 R13 2.03155 -0.00006 0.00010 0.00011 0.00021 2.03176 R14 2.02854 0.00002 0.00009 0.00056 0.00065 2.02919 R15 2.03101 -0.00003 -0.00013 -0.00087 -0.00100 2.03001 A1 1.90799 -0.00055 0.00618 0.02256 0.02871 1.93670 A2 1.88841 0.00002 0.00360 0.01350 0.01710 1.90552 A3 1.98833 0.00156 -0.00617 -0.05124 -0.05714 1.93119 A4 1.87254 0.00011 -0.00651 -0.01120 -0.01808 1.85446 A5 1.90554 -0.00043 0.00102 0.01080 0.01215 1.91768 A6 1.89753 -0.00078 0.00172 0.01736 0.01920 1.91673 A7 1.88841 0.00002 0.00360 0.01350 0.01710 1.90552 A8 1.90799 -0.00055 0.00618 0.02256 0.02871 1.93670 A9 1.98833 0.00156 -0.00617 -0.05124 -0.05714 1.93119 A10 1.87254 0.00011 -0.00651 -0.01120 -0.01808 1.85446 A11 1.89753 -0.00078 0.00172 0.01736 0.01920 1.91673 A12 1.90554 -0.00043 0.00102 0.01080 0.01215 1.91768 A13 2.17204 0.00027 -0.00042 -0.00865 -0.01370 2.15834 A14 2.01901 -0.00017 -0.00021 0.00130 -0.00354 2.01546 A15 2.09208 -0.00009 0.00081 0.00595 0.00204 2.09412 A16 2.12565 0.00004 0.00013 0.00012 0.00023 2.12588 A17 2.12764 -0.00002 0.00015 0.00209 0.00222 2.12986 A18 2.02986 -0.00001 -0.00029 -0.00226 -0.00257 2.02729 A19 2.17204 0.00027 -0.00042 -0.00865 -0.01370 2.15834 A20 2.01901 -0.00017 -0.00021 0.00130 -0.00354 2.01546 A21 2.09208 -0.00009 0.00081 0.00595 0.00204 2.09412 A22 2.12565 0.00004 0.00013 0.00012 0.00023 2.12588 A23 2.12764 -0.00002 0.00015 0.00209 0.00222 2.12986 A24 2.02986 -0.00001 -0.00029 -0.00226 -0.00257 2.02729 D1 -0.14334 -0.00037 -0.07230 -0.97044 -1.04265 -1.18600 D2 1.89059 -0.00052 -0.07472 -0.96402 -1.03836 0.85223 D3 -2.25566 -0.00040 -0.07306 -0.96885 -1.04180 2.98572 D4 -2.17728 -0.00021 -0.06988 -0.97685 -1.04695 3.05896 D5 -0.14334 -0.00037 -0.07230 -0.97044 -1.04265 -1.18600 D6 1.99358 -0.00025 -0.07064 -0.97527 -1.04610 0.94749 D7 1.99358 -0.00025 -0.07064 -0.97527 -1.04610 0.94749 D8 -2.25566 -0.00040 -0.07306 -0.96885 -1.04180 2.98572 D9 -0.11874 -0.00028 -0.07140 -0.97368 -1.04525 -1.16398 D10 -2.06132 0.00024 -0.03519 -0.20767 -0.24267 -2.30399 D11 1.09177 0.00008 -0.00097 -0.06542 -0.06676 1.02502 D12 0.07695 0.00029 -0.03070 -0.20597 -0.23637 -0.15942 D13 -3.05314 0.00013 0.00352 -0.06372 -0.06046 -3.11359 D14 2.11463 -0.00025 -0.03696 -0.20363 -0.24025 1.87439 D15 -1.01546 -0.00041 -0.00275 -0.06138 -0.06433 -1.07979 D16 -2.06132 0.00024 -0.03519 -0.20767 -0.24267 -2.30399 D17 1.09177 0.00008 -0.00097 -0.06542 -0.06676 1.02502 D18 2.11463 -0.00025 -0.03696 -0.20363 -0.24025 1.87439 D19 -1.01546 -0.00041 -0.00275 -0.06138 -0.06433 -1.07979 D20 0.07695 0.00029 -0.03070 -0.20597 -0.23637 -0.15942 D21 -3.05314 0.00013 0.00352 -0.06372 -0.06046 -3.11359 D22 -3.12241 -0.00027 0.02413 0.12276 0.14692 -2.97549 D23 0.01017 0.00006 0.02113 0.11503 0.13620 0.14637 D24 0.00723 -0.00011 -0.01142 -0.02511 -0.03656 -0.02933 D25 3.13980 0.00022 -0.01441 -0.03284 -0.04728 3.09252 D26 -3.12241 -0.00027 0.02413 0.12276 0.14692 -2.97549 D27 0.01017 0.00006 0.02113 0.11503 0.13620 0.14637 D28 0.00723 -0.00011 -0.01142 -0.02511 -0.03656 -0.02933 D29 3.13980 0.00022 -0.01441 -0.03284 -0.04728 3.09252 Item Value Threshold Converged? Maximum Force 0.001558 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 1.916848 0.001800 NO RMS Displacement 0.700202 0.001200 NO Predicted change in Energy=-1.361830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744033 0.436888 -0.195534 2 6 0 0.124375 -0.850936 -0.442648 3 1 0 -0.221244 1.324145 -0.522048 4 1 0 -0.908674 0.556288 0.868387 5 1 0 0.218765 -1.017277 -1.508815 6 1 0 1.128642 -0.717833 -0.067311 7 6 0 -2.065097 0.330564 -0.907373 8 6 0 -2.568916 1.288324 -1.658951 9 1 0 -2.674310 -0.510337 -0.628595 10 1 0 -3.575335 1.245556 -2.030888 11 1 0 -2.004353 2.164105 -1.920213 12 6 0 -0.509476 -2.050862 0.206690 13 6 0 0.149251 -2.905114 0.963220 14 1 0 -1.506041 -2.282922 -0.123428 15 1 0 -0.290809 -3.828866 1.288910 16 1 0 1.161751 -2.727121 1.274904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572796 0.000000 3 H 1.080346 2.203800 0.000000 4 H 1.083186 2.183181 1.730744 0.000000 5 H 2.183181 1.083186 2.578677 3.065667 0.000000 6 H 2.203800 1.080346 2.489709 2.578677 1.730744 7 C 1.504403 2.530948 2.129665 2.131101 2.719271 8 C 2.489323 3.648238 2.608716 3.111224 3.620705 9 H 2.193341 2.825459 3.064998 2.548747 3.066213 10 H 3.469688 4.539343 3.678682 3.998995 4.448390 11 H 2.747036 3.975570 2.416584 3.400276 3.902908 12 C 2.530948 1.504403 3.464796 2.719271 2.131101 13 C 3.648238 2.489323 4.497768 3.620705 3.111224 14 H 2.825459 2.193341 3.849745 3.066213 2.548747 15 H 4.539343 3.469688 5.462411 4.448390 3.998995 16 H 3.975570 2.747036 4.642679 3.902908 3.400276 6 7 8 9 10 6 H 0.000000 7 C 3.464796 0.000000 8 C 4.497768 1.317576 0.000000 9 H 3.849745 1.075161 2.075553 0.000000 10 H 5.462411 2.092920 1.073799 2.421039 0.000000 11 H 4.642679 2.095568 1.074236 3.044628 1.823175 12 C 2.129665 3.054879 4.344200 2.785215 5.027188 13 C 2.608716 4.344200 5.643504 4.030053 6.329714 14 H 3.064998 2.785215 4.030053 2.182225 4.513373 15 H 3.678682 5.027188 6.329714 4.513373 6.896298 16 H 2.416584 4.952204 6.216846 4.822116 7.010735 11 12 13 14 15 11 H 0.000000 12 C 4.952204 0.000000 13 C 6.216846 1.317576 0.000000 14 H 4.822116 1.075161 2.075553 0.000000 15 H 7.010735 2.092920 1.073799 2.421039 0.000000 16 H 6.645080 2.095568 1.074236 3.044628 1.823175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381012 0.687933 0.735024 2 6 0 0.381012 -0.687933 0.735024 3 1 0 -0.203518 1.228106 1.653640 4 1 0 -1.447622 0.503953 0.692764 5 1 0 1.447622 -0.503953 0.692764 6 1 0 0.203518 -1.228106 1.653640 7 6 0 0.038889 1.526944 -0.440975 8 6 0 0.381012 2.795910 -0.347788 9 1 0 -0.124413 1.083996 -1.406946 10 1 0 0.530501 3.407095 -1.217932 11 1 0 0.509063 3.283310 0.600910 12 6 0 -0.038889 -1.526944 -0.440975 13 6 0 -0.381012 -2.795910 -0.347788 14 1 0 0.124413 -1.083996 -1.406946 15 1 0 -0.530501 -3.407095 -1.217932 16 1 0 -0.509063 -3.283310 0.600910 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2411823 1.5872124 1.4739018 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7926940594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.90D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.000000 0.000000 0.022000 Ang= 2.52 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.686436547 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.011279936 -0.011014217 -0.008269106 2 6 -0.006228465 0.014389548 0.008430611 3 1 0.002956131 0.000611430 -0.003786247 4 1 -0.001323750 -0.003594692 0.002067711 5 1 -0.003732662 0.000216060 -0.002229374 6 1 0.001525575 0.002383191 0.003929536 7 6 -0.008952371 0.014115826 0.012611064 8 6 -0.001437380 -0.003461415 -0.002517088 9 1 -0.000377087 -0.000374281 -0.004158751 10 1 0.001357916 -0.001817145 -0.003283783 11 1 0.000013765 0.000559454 0.001302759 12 6 0.010172197 -0.013300753 -0.012572064 13 6 -0.003855523 -0.000075237 0.002347864 14 1 -0.000673195 -0.000327505 0.004125171 15 1 -0.001304398 0.001852905 0.003285495 16 1 0.000579310 -0.000163169 -0.001283797 ------------------------------------------------------------------- Cartesian Forces: Max 0.014389548 RMS 0.005964012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013218501 RMS 0.003739829 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.22D-03 DEPred=-1.36D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 3.20D+00 DXNew= 1.2548D+00 9.6134D+00 Trust test= 8.96D-01 RLast= 3.20D+00 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00650 0.00696 0.01775 0.02605 Eigenvalues --- 0.03198 0.03199 0.03260 0.03940 0.04195 Eigenvalues --- 0.04371 0.05174 0.05364 0.09099 0.10083 Eigenvalues --- 0.12647 0.12947 0.15829 0.15989 0.16000 Eigenvalues --- 0.16000 0.16001 0.16164 0.21878 0.22044 Eigenvalues --- 0.22105 0.29793 0.31471 0.31728 0.35177 Eigenvalues --- 0.35191 0.35562 0.35763 0.36359 0.36365 Eigenvalues --- 0.36660 0.36660 0.36804 0.36809 0.51759 Eigenvalues --- 0.62908 0.63005 RFO step: Lambda=-1.99234842D-03 EMin= 5.41240257D-04 Quartic linear search produced a step of -0.28724. Iteration 1 RMS(Cart)= 0.12207089 RMS(Int)= 0.00435810 Iteration 2 RMS(Cart)= 0.00685625 RMS(Int)= 0.00010862 Iteration 3 RMS(Cart)= 0.00002374 RMS(Int)= 0.00010803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010803 ClnCor: largest displacement from symmetrization is 1.51D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97215 -0.00696 0.00206 -0.01276 -0.01070 2.96145 R2 2.04156 0.00308 0.00141 0.00235 0.00375 2.04531 R3 2.04692 0.00184 0.00099 0.00065 0.00163 2.04856 R4 2.84291 0.00574 0.00314 0.00507 0.00821 2.85112 R5 2.04692 0.00184 0.00099 0.00065 0.00163 2.04856 R6 2.04156 0.00308 0.00141 0.00235 0.00375 2.04531 R7 2.84291 0.00574 0.00314 0.00507 0.00821 2.85112 R8 2.48986 -0.00084 -0.00059 -0.00003 -0.00062 2.48923 R9 2.03176 -0.00057 -0.00006 -0.00040 -0.00046 2.03130 R10 2.02919 -0.00006 -0.00019 0.00001 -0.00018 2.02901 R11 2.03001 0.00015 0.00029 0.00007 0.00035 2.03037 R12 2.48986 -0.00084 -0.00059 -0.00003 -0.00062 2.48923 R13 2.03176 -0.00057 -0.00006 -0.00040 -0.00046 2.03130 R14 2.02919 -0.00006 -0.00019 0.00001 -0.00018 2.02901 R15 2.03001 0.00015 0.00029 0.00007 0.00035 2.03037 A1 1.93670 -0.00602 -0.00825 -0.00321 -0.01145 1.92525 A2 1.90552 -0.00438 -0.00491 -0.00695 -0.01192 1.89360 A3 1.93119 0.01322 0.01641 0.00093 0.01731 1.94850 A4 1.85446 0.00410 0.00519 0.00511 0.01034 1.86481 A5 1.91768 -0.00376 -0.00349 -0.00299 -0.00651 1.91117 A6 1.91673 -0.00369 -0.00551 0.00736 0.00186 1.91859 A7 1.90552 -0.00438 -0.00491 -0.00695 -0.01192 1.89360 A8 1.93670 -0.00602 -0.00825 -0.00321 -0.01145 1.92525 A9 1.93119 0.01322 0.01641 0.00093 0.01731 1.94850 A10 1.85446 0.00410 0.00519 0.00511 0.01034 1.86481 A11 1.91673 -0.00369 -0.00551 0.00736 0.00186 1.91859 A12 1.91768 -0.00376 -0.00349 -0.00299 -0.00651 1.91117 A13 2.15834 0.00390 0.00393 0.00626 0.01019 2.16853 A14 2.01546 0.00131 0.00102 0.00870 0.00973 2.02519 A15 2.09412 -0.00437 -0.00059 -0.00781 -0.00843 2.08570 A16 2.12588 0.00045 -0.00007 0.00125 0.00116 2.12704 A17 2.12986 -0.00071 -0.00064 -0.00147 -0.00213 2.12773 A18 2.02729 0.00029 0.00074 0.00039 0.00111 2.02840 A19 2.15834 0.00390 0.00393 0.00626 0.01019 2.16853 A20 2.01546 0.00131 0.00102 0.00870 0.00973 2.02519 A21 2.09412 -0.00437 -0.00059 -0.00781 -0.00843 2.08570 A22 2.12588 0.00045 -0.00007 0.00125 0.00116 2.12704 A23 2.12986 -0.00071 -0.00064 -0.00147 -0.00213 2.12773 A24 2.02729 0.00029 0.00074 0.00039 0.00111 2.02840 D1 -1.18600 -0.00006 0.29950 -0.09895 0.20051 -0.98549 D2 0.85223 -0.00121 0.29826 -0.09880 0.19942 1.05166 D3 2.98572 -0.00100 0.29925 -0.10417 0.19509 -3.10238 D4 3.05896 0.00109 0.30073 -0.09911 0.20160 -3.02263 D5 -1.18600 -0.00006 0.29950 -0.09895 0.20051 -0.98549 D6 0.94749 0.00015 0.30048 -0.10433 0.19618 1.14366 D7 0.94749 0.00015 0.30048 -0.10433 0.19618 1.14366 D8 2.98572 -0.00100 0.29925 -0.10417 0.19509 -3.10238 D9 -1.16398 -0.00078 0.30024 -0.10954 0.19076 -0.97323 D10 -2.30399 0.00342 0.06970 0.01098 0.08089 -2.22310 D11 1.02502 -0.00117 0.01918 -0.03165 -0.01259 1.01243 D12 -0.15942 0.00217 0.06790 0.00551 0.07356 -0.08586 D13 -3.11359 -0.00243 0.01737 -0.03713 -0.01992 -3.13352 D14 1.87439 0.00280 0.06901 0.01426 0.08338 1.95777 D15 -1.07979 -0.00179 0.01848 -0.02838 -0.01010 -1.08989 D16 -2.30399 0.00342 0.06970 0.01098 0.08089 -2.22310 D17 1.02502 -0.00117 0.01918 -0.03165 -0.01259 1.01243 D18 1.87439 0.00280 0.06901 0.01426 0.08338 1.95777 D19 -1.07979 -0.00179 0.01848 -0.02838 -0.01010 -1.08989 D20 -0.15942 0.00217 0.06790 0.00551 0.07356 -0.08586 D21 -3.11359 -0.00243 0.01737 -0.03713 -0.01992 -3.13352 D22 -2.97549 -0.00615 -0.04220 -0.04946 -0.09142 -3.06691 D23 0.14637 -0.00385 -0.03912 -0.03880 -0.07769 0.06868 D24 -0.02933 -0.00073 0.01050 -0.00324 0.00703 -0.02230 D25 3.09252 0.00157 0.01358 0.00742 0.02076 3.11329 D26 -2.97549 -0.00615 -0.04220 -0.04946 -0.09142 -3.06691 D27 0.14637 -0.00385 -0.03912 -0.03880 -0.07769 0.06868 D28 -0.02933 -0.00073 0.01050 -0.00324 0.00703 -0.02230 D29 3.09252 0.00157 0.01358 0.00742 0.02076 3.11329 Item Value Threshold Converged? Maximum Force 0.013219 0.000450 NO RMS Force 0.003740 0.000300 NO Maximum Displacement 0.353563 0.001800 NO RMS Displacement 0.124861 0.001200 NO Predicted change in Energy=-2.176243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686502 0.472963 -0.199500 2 6 0 0.179465 -0.811759 -0.435080 3 1 0 -0.195811 1.339643 -0.623212 4 1 0 -0.762412 0.645525 0.868030 5 1 0 0.356964 -0.916440 -1.499363 6 1 0 1.148189 -0.703276 0.035291 7 6 0 -2.064757 0.332210 -0.796927 8 6 0 -2.606183 1.201976 -1.624877 9 1 0 -2.650727 -0.495894 -0.441498 10 1 0 -3.615978 1.098787 -1.974886 11 1 0 -2.064446 2.057545 -1.983913 12 6 0 -0.502948 -2.047918 0.096463 13 6 0 0.056813 -2.905433 0.924999 14 1 0 -1.475441 -2.261160 -0.308793 15 1 0 -0.439350 -3.808507 1.226860 16 1 0 1.037620 -2.743658 1.332713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567134 0.000000 3 H 1.082333 2.191975 0.000000 4 H 1.084049 2.170001 1.739724 0.000000 5 H 2.170001 1.084049 2.482562 3.049145 0.000000 6 H 2.191975 1.082333 2.532484 2.482562 1.739724 7 C 1.508746 2.544824 2.130272 2.136903 2.813765 8 C 2.499666 3.637386 2.613844 3.150193 3.644678 9 H 2.203503 2.847771 3.070640 2.565820 3.215920 10 H 3.482165 4.519577 3.685455 4.053451 4.480126 11 H 2.755677 3.958147 2.420473 3.438412 3.865566 12 C 2.544824 1.508746 3.476757 2.813765 2.136903 13 C 3.637386 2.499666 4.525643 3.644678 3.150193 14 H 2.847771 2.203503 3.834331 3.215920 2.565820 15 H 4.519577 3.482165 5.475904 4.480126 4.053451 16 H 3.958147 2.755677 4.692584 3.865566 3.438412 6 7 8 9 10 6 H 0.000000 7 C 3.476757 0.000000 8 C 4.525643 1.317246 0.000000 9 H 3.834331 1.074917 2.070056 0.000000 10 H 5.475904 2.093207 1.073704 2.413710 0.000000 11 H 4.692584 2.094211 1.074423 3.040201 1.823883 12 C 2.130272 2.983689 4.236558 2.703911 4.887044 13 C 2.613844 4.236558 5.519440 3.873495 6.158937 14 H 3.070640 2.703911 3.873495 2.124870 4.318219 15 H 3.685455 4.887044 6.158937 4.318219 6.665109 16 H 2.420473 4.860151 6.131286 4.669494 6.881902 11 12 13 14 15 11 H 0.000000 12 C 4.860151 0.000000 13 C 6.131286 1.317246 0.000000 14 H 4.669494 1.074917 2.070056 0.000000 15 H 6.881902 2.093207 1.073704 2.413710 0.000000 16 H 6.608659 2.094211 1.074423 3.040201 1.823883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422570 0.659858 0.804108 2 6 0 0.422570 -0.659858 0.804108 3 1 0 -0.196110 1.250964 1.682034 4 1 0 -1.472242 0.396012 0.865220 5 1 0 1.472242 -0.396012 0.865220 6 1 0 0.196110 -1.250964 1.682034 7 6 0 -0.170357 1.482086 -0.435507 8 6 0 0.170357 2.754457 -0.424478 9 1 0 -0.370414 0.995772 -1.373015 10 1 0 0.275064 3.321183 -1.330401 11 1 0 0.353912 3.285322 0.491424 12 6 0 0.170357 -1.482086 -0.435507 13 6 0 -0.170357 -2.754457 -0.424478 14 1 0 0.370414 -0.995772 -1.373015 15 1 0 -0.275064 -3.321183 -1.330401 16 1 0 -0.353912 -3.285322 0.491424 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0550320 1.6541549 1.5123424 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2049630292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.14D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999193 0.000000 0.000000 -0.040156 Ang= -4.60 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.688831030 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005410881 -0.007374450 -0.002696878 2 6 -0.004862153 0.007741103 0.002714422 3 1 0.002094633 -0.000314227 -0.001904899 4 1 -0.001885508 -0.002086044 0.001701400 5 1 -0.002570432 -0.000891361 -0.001843864 6 1 0.000425258 0.001997987 0.001985465 7 6 -0.004536508 0.008680819 0.005155657 8 6 0.000371279 -0.001980764 -0.001275309 9 1 -0.000247061 0.000949470 -0.001500469 10 1 0.000599034 -0.000853324 -0.001010552 11 1 0.000016428 0.000308125 0.000315880 12 6 0.006510597 -0.007361758 -0.005092542 13 6 -0.001743326 0.001063979 0.001231442 14 1 0.000715995 -0.000636134 0.001515462 15 1 -0.000603809 0.000850133 0.001010399 16 1 0.000304695 -0.000093554 -0.000305613 ------------------------------------------------------------------- Cartesian Forces: Max 0.008680819 RMS 0.003185722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012405953 RMS 0.002881908 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.39D-03 DEPred=-2.18D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 2.1102D+00 1.9476D+00 Trust test= 1.10D+00 RLast= 6.49D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00650 0.00691 0.01722 0.02314 Eigenvalues --- 0.03124 0.03198 0.03198 0.03365 0.04132 Eigenvalues --- 0.04468 0.05292 0.05390 0.09199 0.09715 Eigenvalues --- 0.12732 0.13096 0.15330 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.21926 0.22011 Eigenvalues --- 0.22510 0.24458 0.31471 0.31671 0.35166 Eigenvalues --- 0.35177 0.35402 0.35562 0.36196 0.36359 Eigenvalues --- 0.36658 0.36660 0.36801 0.36804 0.38700 Eigenvalues --- 0.62908 0.62935 RFO step: Lambda=-4.17375381D-03 EMin= 1.08570313D-03 Quartic linear search produced a step of 0.32642. Iteration 1 RMS(Cart)= 0.10582516 RMS(Int)= 0.00340347 Iteration 2 RMS(Cart)= 0.00661973 RMS(Int)= 0.00059706 Iteration 3 RMS(Cart)= 0.00002195 RMS(Int)= 0.00059690 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059690 ClnCor: largest displacement from symmetrization is 3.74D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96145 -0.00338 -0.00349 -0.03543 -0.03892 2.92254 R2 2.04531 0.00144 0.00123 0.00554 0.00677 2.05208 R3 2.04856 0.00148 0.00053 0.00406 0.00459 2.05315 R4 2.85112 0.00214 0.00268 0.00779 0.01047 2.86159 R5 2.04856 0.00148 0.00053 0.00406 0.00459 2.05315 R6 2.04531 0.00144 0.00123 0.00554 0.00677 2.05208 R7 2.85112 0.00214 0.00268 0.00779 0.01047 2.86159 R8 2.48923 -0.00084 -0.00020 -0.00147 -0.00168 2.48756 R9 2.03130 -0.00109 -0.00015 -0.00360 -0.00375 2.02755 R10 2.02901 -0.00015 -0.00006 -0.00068 -0.00074 2.02826 R11 2.03037 0.00015 0.00012 0.00062 0.00073 2.03110 R12 2.48923 -0.00084 -0.00020 -0.00147 -0.00168 2.48756 R13 2.03130 -0.00109 -0.00015 -0.00360 -0.00375 2.02755 R14 2.02901 -0.00015 -0.00006 -0.00068 -0.00074 2.02826 R15 2.03037 0.00015 0.00012 0.00062 0.00073 2.03110 A1 1.92525 -0.00601 -0.00374 -0.04189 -0.04553 1.87972 A2 1.89360 -0.00264 -0.00389 -0.00723 -0.01202 1.88158 A3 1.94850 0.01241 0.00565 0.03291 0.03842 1.98692 A4 1.86481 0.00309 0.00338 0.01623 0.01936 1.88417 A5 1.91117 -0.00352 -0.00213 -0.02154 -0.02317 1.88800 A6 1.91859 -0.00377 0.00061 0.02113 0.02153 1.94012 A7 1.89360 -0.00264 -0.00389 -0.00723 -0.01202 1.88158 A8 1.92525 -0.00601 -0.00374 -0.04189 -0.04553 1.87972 A9 1.94850 0.01241 0.00565 0.03291 0.03842 1.98692 A10 1.86481 0.00309 0.00338 0.01623 0.01936 1.88417 A11 1.91859 -0.00377 0.00061 0.02113 0.02153 1.94012 A12 1.91117 -0.00352 -0.00213 -0.02154 -0.02317 1.88800 A13 2.16853 0.00039 0.00333 0.00002 0.00184 2.17037 A14 2.02519 0.00123 0.00318 0.02148 0.02316 2.04836 A15 2.08570 -0.00146 -0.00275 -0.01701 -0.02127 2.06443 A16 2.12704 -0.00008 0.00038 -0.00063 -0.00026 2.12678 A17 2.12773 -0.00005 -0.00069 -0.00048 -0.00119 2.12654 A18 2.02840 0.00014 0.00036 0.00112 0.00146 2.02986 A19 2.16853 0.00039 0.00333 0.00002 0.00184 2.17037 A20 2.02519 0.00123 0.00318 0.02148 0.02316 2.04836 A21 2.08570 -0.00146 -0.00275 -0.01701 -0.02127 2.06443 A22 2.12704 -0.00008 0.00038 -0.00063 -0.00026 2.12678 A23 2.12773 -0.00005 -0.00069 -0.00048 -0.00119 2.12654 A24 2.02840 0.00014 0.00036 0.00112 0.00146 2.02986 D1 -0.98549 -0.00032 0.06545 -0.10000 -0.03450 -1.01999 D2 1.05166 -0.00150 0.06510 -0.10814 -0.04261 1.00905 D3 -3.10238 -0.00170 0.06368 -0.14237 -0.07852 3.10228 D4 -3.02263 0.00087 0.06580 -0.09186 -0.02639 -3.04902 D5 -0.98549 -0.00032 0.06545 -0.10000 -0.03450 -1.01999 D6 1.14366 -0.00051 0.06404 -0.13423 -0.07041 1.07325 D7 1.14366 -0.00051 0.06404 -0.13423 -0.07041 1.07325 D8 -3.10238 -0.00170 0.06368 -0.14237 -0.07852 3.10228 D9 -0.97323 -0.00189 0.06227 -0.17660 -0.11444 -1.08766 D10 -2.22310 0.00307 0.02640 0.11949 0.14672 -2.07638 D11 1.01243 0.00118 -0.00411 0.06457 0.06032 1.07275 D12 -0.08586 0.00135 0.02401 0.07349 0.09803 0.01217 D13 -3.13352 -0.00054 -0.00650 0.01858 0.01164 -3.12188 D14 1.95777 0.00082 0.02722 0.09284 0.12015 2.07792 D15 -1.08989 -0.00107 -0.00330 0.03792 0.03376 -1.05614 D16 -2.22310 0.00307 0.02640 0.11949 0.14672 -2.07638 D17 1.01243 0.00118 -0.00411 0.06457 0.06032 1.07275 D18 1.95777 0.00082 0.02722 0.09284 0.12015 2.07792 D19 -1.08989 -0.00107 -0.00330 0.03792 0.03376 -1.05614 D20 -0.08586 0.00135 0.02401 0.07349 0.09803 0.01217 D21 -3.13352 -0.00054 -0.00650 0.01858 0.01164 -3.12188 D22 -3.06691 -0.00229 -0.02984 -0.05963 -0.08876 3.12751 D23 0.06868 -0.00139 -0.02536 -0.05788 -0.08253 -0.01385 D24 -0.02230 -0.00020 0.00229 -0.00096 0.00062 -0.02168 D25 3.11329 0.00070 0.00678 0.00079 0.00685 3.12014 D26 -3.06691 -0.00229 -0.02984 -0.05963 -0.08876 3.12751 D27 0.06868 -0.00139 -0.02536 -0.05788 -0.08253 -0.01385 D28 -0.02230 -0.00020 0.00229 -0.00096 0.00062 -0.02168 D29 3.11329 0.00070 0.00678 0.00079 0.00685 3.12014 Item Value Threshold Converged? Maximum Force 0.012406 0.000450 NO RMS Force 0.002882 0.000300 NO Maximum Displacement 0.294386 0.001800 NO RMS Displacement 0.103339 0.001200 NO Predicted change in Energy=-2.754588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736361 0.419157 -0.164427 2 6 0 0.112308 -0.836141 -0.473895 3 1 0 -0.209601 1.280560 -0.564074 4 1 0 -0.786353 0.528486 0.915380 5 1 0 0.241864 -0.892307 -1.551158 6 1 0 1.090990 -0.691627 -0.026116 7 6 0 -2.121581 0.387371 -0.775348 8 6 0 -2.568048 1.264147 -1.649837 9 1 0 -2.779464 -0.401309 -0.464938 10 1 0 -3.554500 1.195955 -2.067280 11 1 0 -1.964748 2.087902 -1.985511 12 6 0 -0.472757 -2.120876 0.074032 13 6 0 0.127665 -2.894781 0.953444 14 1 0 -1.438291 -2.416943 -0.288281 15 1 0 -0.330257 -3.791701 1.324707 16 1 0 1.103630 -2.663290 1.339610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546539 0.000000 3 H 1.085913 2.142937 0.000000 4 H 1.086478 2.144734 1.756997 0.000000 5 H 2.144734 1.086478 2.428890 3.026499 0.000000 6 H 2.142937 1.085913 2.422902 2.428890 1.756997 7 C 1.514288 2.564784 2.120870 2.159006 2.797379 8 C 2.505100 3.602549 2.596425 3.208734 3.543393 9 H 2.222103 2.924296 3.072898 2.596592 3.247980 10 H 3.488004 4.484838 3.668124 4.123640 4.363439 11 H 2.758621 3.892194 2.398505 3.497937 3.733557 12 C 2.564784 1.514288 3.470763 2.797379 2.159006 13 C 3.602549 2.505100 4.455343 3.543393 3.208734 14 H 2.924296 2.222103 3.906055 3.247980 2.596592 15 H 4.484838 3.488004 5.413861 4.363439 4.123640 16 H 3.892194 2.758621 4.571930 3.733557 3.497937 6 7 8 9 10 6 H 0.000000 7 C 3.470763 0.000000 8 C 4.455343 1.316359 0.000000 9 H 3.906055 1.072931 2.054854 0.000000 10 H 5.413861 2.091926 1.073311 2.391533 0.000000 11 H 4.571930 2.093060 1.074812 3.028544 1.824710 12 C 2.120870 3.119514 4.338243 2.927165 5.008365 13 C 2.596425 4.338243 5.598269 4.084190 6.278314 14 H 3.072898 2.927165 4.084190 2.427495 4.549308 15 H 3.668124 5.008365 6.278314 4.549308 6.839447 16 H 2.398505 4.917476 6.151648 4.842662 6.942539 11 12 13 14 15 11 H 0.000000 12 C 4.917476 0.000000 13 C 6.151648 1.316359 0.000000 14 H 4.842662 1.072931 2.054854 0.000000 15 H 6.942539 2.091926 1.073311 2.391533 0.000000 16 H 6.560884 2.093060 1.074812 3.028544 1.824710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443646 0.633343 0.738249 2 6 0 0.443646 -0.633343 0.738249 3 1 0 -0.223483 1.190659 1.643862 4 1 0 -1.480605 0.312622 0.786111 5 1 0 1.480605 -0.312622 0.786111 6 1 0 0.223483 -1.190659 1.643862 7 6 0 -0.207847 1.545847 -0.446996 8 6 0 0.207847 2.791407 -0.354383 9 1 0 -0.400935 1.145615 -1.423578 10 1 0 0.374083 3.399201 -1.223260 11 1 0 0.399785 3.255990 0.595640 12 6 0 0.207847 -1.545847 -0.446996 13 6 0 -0.207847 -2.791407 -0.354383 14 1 0 0.400935 -1.145615 -1.423578 15 1 0 -0.374083 -3.399201 -1.223260 16 1 0 -0.399785 -3.255990 0.595640 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6129986 1.5963253 1.4874896 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4523345906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.01D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002653 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.690483895 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001833445 0.003201254 -0.000050816 2 6 0.002253437 -0.002920621 0.000064244 3 1 -0.000113265 0.000446945 0.002251946 4 1 -0.003299589 0.000603135 -0.000853936 5 1 -0.000740328 -0.003302557 0.000724773 6 1 0.000468882 -0.000209326 -0.002240576 7 6 0.000632509 0.000502665 0.001038577 8 6 0.001871083 0.000920504 -0.000914386 9 1 0.000887197 -0.002792709 0.002145846 10 1 -0.000252882 0.000312245 0.000548190 11 1 0.000013752 -0.000229015 -0.000617064 12 6 0.000751382 0.000422034 -0.000994332 13 6 0.001523629 0.001347801 0.001022921 14 1 -0.002144885 0.001952337 -0.002186057 15 1 0.000215967 -0.000336911 -0.000549370 16 1 -0.000233444 0.000082219 0.000610040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003302557 RMS 0.001470238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004266136 RMS 0.001641272 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.65D-03 DEPred=-2.75D-03 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 3.2755D+00 1.2893D+00 Trust test= 6.00D-01 RLast= 4.30D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00650 0.00673 0.01680 0.02256 Eigenvalues --- 0.03198 0.03198 0.03275 0.03553 0.03971 Eigenvalues --- 0.04612 0.05299 0.05451 0.09427 0.10532 Eigenvalues --- 0.12925 0.13217 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16966 0.22000 0.22025 Eigenvalues --- 0.22655 0.26670 0.31471 0.32405 0.35177 Eigenvalues --- 0.35200 0.35220 0.35562 0.35983 0.36359 Eigenvalues --- 0.36658 0.36660 0.36804 0.36807 0.38919 Eigenvalues --- 0.62908 0.62989 RFO step: Lambda=-9.04918175D-04 EMin= 1.12867042D-03 Quartic linear search produced a step of -0.21946. Iteration 1 RMS(Cart)= 0.04431551 RMS(Int)= 0.00093551 Iteration 2 RMS(Cart)= 0.00129269 RMS(Int)= 0.00011366 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00011366 ClnCor: largest displacement from symmetrization is 2.69D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92254 0.00427 0.00854 0.00166 0.01020 2.93274 R2 2.05208 -0.00053 -0.00148 0.00046 -0.00103 2.05105 R3 2.05315 -0.00064 -0.00101 -0.00071 -0.00171 2.05143 R4 2.86159 -0.00374 -0.00230 -0.00627 -0.00857 2.85302 R5 2.05315 -0.00064 -0.00101 -0.00071 -0.00171 2.05143 R6 2.05208 -0.00053 -0.00148 0.00046 -0.00103 2.05105 R7 2.86159 -0.00374 -0.00230 -0.00627 -0.00857 2.85302 R8 2.48756 0.00077 0.00037 0.00077 0.00114 2.48870 R9 2.02755 0.00213 0.00082 0.00382 0.00465 2.03219 R10 2.02826 0.00000 0.00016 -0.00008 0.00008 2.02835 R11 2.03110 0.00002 -0.00016 0.00014 -0.00002 2.03108 R12 2.48756 0.00077 0.00037 0.00077 0.00114 2.48870 R13 2.02755 0.00213 0.00082 0.00382 0.00465 2.03219 R14 2.02826 0.00000 0.00016 -0.00008 0.00008 2.02835 R15 2.03110 0.00002 -0.00016 0.00014 -0.00002 2.03108 A1 1.87972 0.00126 0.00999 0.00677 0.01674 1.89646 A2 1.88158 0.00334 0.00264 0.00878 0.01127 1.89284 A3 1.98692 -0.00362 -0.00843 -0.01028 -0.01874 1.96817 A4 1.88417 -0.00096 -0.00425 0.00242 -0.00186 1.88231 A5 1.88800 0.00186 0.00508 0.00927 0.01439 1.90239 A6 1.94012 -0.00174 -0.00472 -0.01577 -0.02046 1.91966 A7 1.88158 0.00334 0.00264 0.00878 0.01127 1.89284 A8 1.87972 0.00126 0.00999 0.00677 0.01674 1.89646 A9 1.98692 -0.00362 -0.00843 -0.01028 -0.01874 1.96817 A10 1.88417 -0.00096 -0.00425 0.00242 -0.00186 1.88231 A11 1.94012 -0.00174 -0.00472 -0.01577 -0.02046 1.91966 A12 1.88800 0.00186 0.00508 0.00927 0.01439 1.90239 A13 2.17037 -0.00064 -0.00040 -0.00102 -0.00121 2.16916 A14 2.04836 -0.00265 -0.00508 -0.00759 -0.01247 2.03589 A15 2.06443 0.00329 0.00467 0.00881 0.01369 2.07812 A16 2.12678 -0.00030 0.00006 -0.00107 -0.00101 2.12577 A17 2.12654 0.00044 0.00026 0.00149 0.00176 2.12830 A18 2.02986 -0.00014 -0.00032 -0.00042 -0.00074 2.02912 A19 2.17037 -0.00064 -0.00040 -0.00102 -0.00121 2.16916 A20 2.04836 -0.00265 -0.00508 -0.00759 -0.01247 2.03589 A21 2.06443 0.00329 0.00467 0.00881 0.01369 2.07812 A22 2.12678 -0.00030 0.00006 -0.00107 -0.00101 2.12577 A23 2.12654 0.00044 0.00026 0.00149 0.00176 2.12830 A24 2.02986 -0.00014 -0.00032 -0.00042 -0.00074 2.02912 D1 -1.01999 -0.00133 0.00757 -0.11590 -0.10835 -1.12834 D2 1.00905 -0.00008 0.00935 -0.10507 -0.09567 0.91338 D3 3.10228 0.00088 0.01723 -0.09512 -0.07783 3.02445 D4 -3.04902 -0.00258 0.00579 -0.12673 -0.12104 3.11313 D5 -1.01999 -0.00133 0.00757 -0.11590 -0.10835 -1.12834 D6 1.07325 -0.00036 0.01545 -0.10595 -0.09052 0.98273 D7 1.07325 -0.00036 0.01545 -0.10595 -0.09052 0.98273 D8 3.10228 0.00088 0.01723 -0.09512 -0.07783 3.02445 D9 -1.08766 0.00185 0.02511 -0.08516 -0.05999 -1.14766 D10 -2.07638 0.00038 -0.03220 0.04387 0.01161 -2.06477 D11 1.07275 0.00018 -0.01324 0.01149 -0.00155 1.07120 D12 0.01217 0.00100 -0.02151 0.05238 0.03075 0.04293 D13 -3.12188 0.00079 -0.00255 0.02000 0.01759 -3.10429 D14 2.07792 -0.00004 -0.02637 0.05187 0.02529 2.10320 D15 -1.05614 -0.00024 -0.00741 0.01949 0.01213 -1.04401 D16 -2.07638 0.00038 -0.03220 0.04387 0.01161 -2.06477 D17 1.07275 0.00018 -0.01324 0.01149 -0.00155 1.07120 D18 2.07792 -0.00004 -0.02637 0.05187 0.02529 2.10320 D19 -1.05614 -0.00024 -0.00741 0.01949 0.01213 -1.04401 D20 0.01217 0.00100 -0.02151 0.05238 0.03075 0.04293 D21 -3.12188 0.00079 -0.00255 0.02000 0.01759 -3.10429 D22 3.12751 0.00049 0.01948 -0.01546 0.00383 3.13135 D23 -0.01385 0.00042 0.01811 -0.01310 0.00482 -0.00903 D24 -0.02168 0.00067 -0.00014 0.01713 0.01718 -0.00450 D25 3.12014 0.00060 -0.00150 0.01948 0.01817 3.13831 D26 3.12751 0.00049 0.01948 -0.01546 0.00383 3.13135 D27 -0.01385 0.00042 0.01811 -0.01310 0.00482 -0.00903 D28 -0.02168 0.00067 -0.00014 0.01713 0.01718 -0.00450 D29 3.12014 0.00060 -0.00150 0.01948 0.01817 3.13831 Item Value Threshold Converged? Maximum Force 0.004266 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.142099 0.001800 NO RMS Displacement 0.044477 0.001200 NO Predicted change in Energy=-6.847356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747592 0.410634 -0.148049 2 6 0 0.100876 -0.842761 -0.490997 3 1 0 -0.216243 1.293544 -0.488878 4 1 0 -0.843352 0.475913 0.931318 5 1 0 0.172273 -0.924319 -1.571144 6 1 0 1.103764 -0.700513 -0.101116 7 6 0 -2.115305 0.382982 -0.786760 8 6 0 -2.546274 1.273570 -1.655959 9 1 0 -2.763231 -0.427498 -0.504312 10 1 0 -3.524629 1.210067 -2.092854 11 1 0 -1.938854 2.103368 -1.968492 12 6 0 -0.474918 -2.113737 0.085576 13 6 0 0.144405 -2.878469 0.960797 14 1 0 -1.458012 -2.393084 -0.249019 15 1 0 -0.306957 -3.770285 1.351982 16 1 0 1.128544 -2.644807 1.324215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551938 0.000000 3 H 1.085369 2.159715 0.000000 4 H 1.085571 2.157186 1.754635 0.000000 5 H 2.157186 1.085571 2.498231 3.042114 0.000000 6 H 2.159715 1.085369 2.422610 2.498231 1.754635 7 C 1.509754 2.549781 2.127039 2.139695 2.749056 8 C 2.500741 3.583768 2.606054 3.198468 3.496914 9 H 2.211829 2.894085 3.073983 2.561858 3.162617 10 H 3.483288 4.463669 3.677652 4.107779 4.300566 11 H 2.756532 3.875974 2.410905 3.501091 3.712363 12 C 2.549781 1.509754 3.465036 2.749056 2.139695 13 C 3.583768 2.500741 4.431401 3.496914 3.198468 14 H 2.894085 2.211829 3.897531 3.162617 2.561858 15 H 4.463669 3.483288 5.388818 4.300566 4.107779 16 H 3.875974 2.756532 4.539424 3.712363 3.501091 6 7 8 9 10 6 H 0.000000 7 C 3.465036 0.000000 8 C 4.431401 1.316961 0.000000 9 H 3.897531 1.075390 2.065670 0.000000 10 H 5.388818 2.091924 1.073354 2.405164 0.000000 11 H 4.539424 2.094601 1.074803 3.037878 1.824317 12 C 2.127039 3.112145 4.335586 2.903057 5.009388 13 C 2.606054 4.335586 5.597015 4.075309 6.285118 14 H 3.073983 2.903057 4.075309 2.373246 4.544594 15 H 3.677652 5.009388 6.285118 4.544594 6.857420 16 H 2.410905 4.913887 6.143240 4.837963 6.941789 11 12 13 14 15 11 H 0.000000 12 C 4.913887 0.000000 13 C 6.143240 1.316961 0.000000 14 H 4.837963 1.075390 2.065670 0.000000 15 H 6.941789 2.091924 1.073354 2.405164 0.000000 16 H 6.541867 2.094601 1.074803 3.037878 1.824317 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461735 0.623642 0.722005 2 6 0 0.461735 -0.623642 0.722005 3 1 0 -0.303917 1.172559 1.644940 4 1 0 -1.493717 0.287096 0.707349 5 1 0 1.493717 -0.287096 0.707349 6 1 0 0.303917 -1.172559 1.644940 7 6 0 -0.202041 1.542900 -0.447131 8 6 0 0.202041 2.791205 -0.333825 9 1 0 -0.358147 1.131285 -1.428287 10 1 0 0.383563 3.407188 -1.193885 11 1 0 0.369587 3.249986 0.623593 12 6 0 0.202041 -1.542900 -0.447131 13 6 0 -0.202041 -2.791205 -0.333825 14 1 0 0.358147 -1.131285 -1.428287 15 1 0 -0.383563 -3.407188 -1.193885 16 1 0 -0.369587 -3.249986 0.623593 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8014609 1.5980673 1.4957618 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7731699212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001651 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691201279 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000307116 0.000991018 0.000043585 2 6 0.000799640 -0.000661919 -0.000027838 3 1 -0.000212262 -0.000180555 0.000731069 4 1 -0.000227307 -0.000271770 0.000134518 5 1 -0.000331726 -0.000101769 -0.000152391 6 1 -0.000215418 -0.000105216 -0.000744743 7 6 -0.000477542 0.000958117 -0.001403705 8 6 0.000372496 -0.000561145 -0.000184680 9 1 0.000359358 -0.000032285 0.001036301 10 1 -0.000147800 0.000138876 0.000122718 11 1 0.000002018 -0.000114502 0.000090721 12 6 0.000640279 -0.000849377 0.001408908 13 6 -0.000384046 0.000553428 0.000184311 14 1 0.000153137 0.000374729 -0.001019916 15 1 0.000077221 -0.000186035 -0.000124974 16 1 -0.000100934 0.000048407 -0.000093884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408908 RMS 0.000529145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224247 RMS 0.000353882 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -7.17D-04 DEPred=-6.85D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 3.2755D+00 8.9422D-01 Trust test= 1.05D+00 RLast= 2.98D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00576 0.00650 0.01697 0.02281 Eigenvalues --- 0.03198 0.03198 0.03286 0.03385 0.04074 Eigenvalues --- 0.04630 0.05375 0.05425 0.09306 0.10550 Eigenvalues --- 0.12820 0.13150 0.15289 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16089 0.21996 0.22000 Eigenvalues --- 0.22859 0.25692 0.31471 0.32200 0.35177 Eigenvalues --- 0.35211 0.35230 0.35562 0.35790 0.36359 Eigenvalues --- 0.36657 0.36660 0.36802 0.36804 0.39824 Eigenvalues --- 0.62908 0.63203 RFO step: Lambda=-2.38363325D-04 EMin= 1.40794081D-03 Quartic linear search produced a step of 0.19598. Iteration 1 RMS(Cart)= 0.04768577 RMS(Int)= 0.00092492 Iteration 2 RMS(Cart)= 0.00146582 RMS(Int)= 0.00002324 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002324 ClnCor: largest displacement from symmetrization is 1.00D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93274 0.00122 0.00200 0.00265 0.00465 2.93739 R2 2.05105 -0.00048 -0.00020 -0.00111 -0.00131 2.04974 R3 2.05143 0.00014 -0.00034 0.00080 0.00046 2.05189 R4 2.85302 0.00004 -0.00168 0.00069 -0.00099 2.85203 R5 2.05143 0.00014 -0.00034 0.00080 0.00046 2.05189 R6 2.05105 -0.00048 -0.00020 -0.00111 -0.00131 2.04974 R7 2.85302 0.00004 -0.00168 0.00069 -0.00099 2.85203 R8 2.48870 -0.00046 0.00022 -0.00104 -0.00082 2.48787 R9 2.03219 0.00008 0.00091 0.00037 0.00128 2.03347 R10 2.02835 0.00008 0.00002 0.00018 0.00019 2.02854 R11 2.03108 -0.00011 0.00000 -0.00031 -0.00031 2.03077 R12 2.48870 -0.00046 0.00022 -0.00104 -0.00082 2.48787 R13 2.03219 0.00008 0.00091 0.00037 0.00128 2.03347 R14 2.02835 0.00008 0.00002 0.00018 0.00019 2.02854 R15 2.03108 -0.00011 0.00000 -0.00031 -0.00031 2.03077 A1 1.89646 -0.00003 0.00328 -0.00104 0.00223 1.89870 A2 1.89284 0.00010 0.00221 -0.00188 0.00024 1.89309 A3 1.96817 0.00005 -0.00367 0.00145 -0.00224 1.96593 A4 1.88231 -0.00008 -0.00036 0.00010 -0.00027 1.88204 A5 1.90239 0.00013 0.00282 0.00333 0.00618 1.90856 A6 1.91966 -0.00018 -0.00401 -0.00203 -0.00604 1.91361 A7 1.89284 0.00010 0.00221 -0.00188 0.00024 1.89309 A8 1.89646 -0.00003 0.00328 -0.00104 0.00223 1.89870 A9 1.96817 0.00005 -0.00367 0.00145 -0.00224 1.96593 A10 1.88231 -0.00008 -0.00036 0.00010 -0.00027 1.88204 A11 1.91966 -0.00018 -0.00401 -0.00203 -0.00604 1.91361 A12 1.90239 0.00013 0.00282 0.00333 0.00618 1.90856 A13 2.16916 0.00055 -0.00024 0.00315 0.00291 2.17207 A14 2.03589 -0.00118 -0.00244 -0.00759 -0.01003 2.02586 A15 2.07812 0.00063 0.00268 0.00444 0.00712 2.08524 A16 2.12577 0.00010 -0.00020 0.00064 0.00043 2.12620 A17 2.12830 -0.00014 0.00034 -0.00114 -0.00080 2.12750 A18 2.02912 0.00005 -0.00015 0.00051 0.00036 2.02947 A19 2.16916 0.00055 -0.00024 0.00315 0.00291 2.17207 A20 2.03589 -0.00118 -0.00244 -0.00759 -0.01003 2.02586 A21 2.07812 0.00063 0.00268 0.00444 0.00712 2.08524 A22 2.12577 0.00010 -0.00020 0.00064 0.00043 2.12620 A23 2.12830 -0.00014 0.00034 -0.00114 -0.00080 2.12750 A24 2.02912 0.00005 -0.00015 0.00051 0.00036 2.02947 D1 -1.12834 -0.00017 -0.02124 0.03209 0.01085 -1.11749 D2 0.91338 -0.00023 -0.01875 0.03061 0.01189 0.92526 D3 3.02445 -0.00005 -0.01525 0.03502 0.01979 3.04424 D4 3.11313 -0.00012 -0.02372 0.03356 0.00981 3.12294 D5 -1.12834 -0.00017 -0.02124 0.03209 0.01085 -1.11749 D6 0.98273 0.00001 -0.01774 0.03650 0.01875 1.00148 D7 0.98273 0.00001 -0.01774 0.03650 0.01875 1.00148 D8 3.02445 -0.00005 -0.01525 0.03502 0.01979 3.04424 D9 -1.14766 0.00013 -0.01176 0.03944 0.02769 -1.11997 D10 -2.06477 0.00022 0.00228 0.05582 0.05812 -2.00665 D11 1.07120 0.00037 -0.00030 0.05707 0.05681 1.12801 D12 0.04293 0.00031 0.00603 0.05775 0.06377 0.10670 D13 -3.10429 0.00046 0.00345 0.05900 0.06247 -3.04182 D14 2.10320 0.00019 0.00496 0.05867 0.06357 2.16678 D15 -1.04401 0.00034 0.00238 0.05992 0.06227 -0.98174 D16 -2.06477 0.00022 0.00228 0.05582 0.05812 -2.00665 D17 1.07120 0.00037 -0.00030 0.05707 0.05681 1.12801 D18 2.10320 0.00019 0.00496 0.05867 0.06357 2.16678 D19 -1.04401 0.00034 0.00238 0.05992 0.06227 -0.98174 D20 0.04293 0.00031 0.00603 0.05775 0.06377 0.10670 D21 -3.10429 0.00046 0.00345 0.05900 0.06247 -3.04182 D22 3.13135 0.00027 0.00075 0.00562 0.00636 3.13770 D23 -0.00903 0.00007 0.00094 -0.00143 -0.00050 -0.00953 D24 -0.00450 0.00012 0.00337 0.00438 0.00776 0.00326 D25 3.13831 -0.00008 0.00356 -0.00267 0.00090 3.13921 D26 3.13135 0.00027 0.00075 0.00562 0.00636 3.13770 D27 -0.00903 0.00007 0.00094 -0.00143 -0.00050 -0.00953 D28 -0.00450 0.00012 0.00337 0.00438 0.00776 0.00326 D29 3.13831 -0.00008 0.00356 -0.00267 0.00090 3.13921 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.175703 0.001800 NO RMS Displacement 0.048201 0.001200 NO Predicted change in Energy=-1.452175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733401 0.418446 -0.136300 2 6 0 0.114024 -0.832306 -0.501873 3 1 0 -0.210110 1.306122 -0.475005 4 1 0 -0.816387 0.473610 0.944934 5 1 0 0.181041 -0.898140 -1.583617 6 1 0 1.118330 -0.699261 -0.114327 7 6 0 -2.111880 0.385814 -0.749901 8 6 0 -2.544839 1.238835 -1.654414 9 1 0 -2.761741 -0.402203 -0.411334 10 1 0 -3.534275 1.174123 -2.065678 11 1 0 -1.929816 2.041395 -2.018410 12 6 0 -0.469368 -2.110572 0.049004 13 6 0 0.112952 -2.863791 0.958292 14 1 0 -1.429984 -2.398656 -0.341053 15 1 0 -0.342623 -3.764618 1.323357 16 1 0 1.072573 -2.614194 1.372633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554398 0.000000 3 H 1.084677 2.163021 0.000000 4 H 1.085816 2.159706 1.754102 0.000000 5 H 2.159706 1.085816 2.498158 3.044689 0.000000 6 H 2.163021 1.084677 2.432366 2.498158 1.754102 7 C 1.509230 2.549506 2.130555 2.135058 2.757011 8 C 2.501803 3.561955 2.616580 3.213988 3.464405 9 H 2.205283 2.909160 3.071360 2.528025 3.206271 10 H 3.484027 4.447620 3.687511 4.115995 4.281382 11 H 2.758209 3.838662 2.424895 3.532574 3.644947 12 C 2.549506 1.509230 3.466353 2.757011 2.135058 13 C 3.561955 2.501803 4.421186 3.464405 3.213988 14 H 2.909160 2.205283 3.902744 3.206271 2.528025 15 H 4.447620 3.484027 5.381828 4.281382 4.115995 16 H 3.838662 2.758209 4.519726 3.644947 3.532574 6 7 8 9 10 6 H 0.000000 7 C 3.466353 0.000000 8 C 4.421186 1.316527 0.000000 9 H 3.902744 1.076066 2.070097 0.000000 10 H 5.381828 2.091867 1.073457 2.412150 0.000000 11 H 4.519726 2.093613 1.074639 3.040718 1.824468 12 C 2.130555 3.093225 4.292754 2.895757 4.965355 13 C 2.616580 4.292754 5.542710 4.024818 6.225063 14 H 3.071360 2.895757 4.024818 2.400904 4.490781 15 H 3.687511 4.965355 6.225063 4.490781 6.786999 16 H 2.424895 4.862709 6.090527 4.772569 6.884503 11 12 13 14 15 11 H 0.000000 12 C 4.862709 0.000000 13 C 6.090527 1.316527 0.000000 14 H 4.772569 1.076066 2.070097 0.000000 15 H 6.884503 2.091867 1.073457 2.412150 0.000000 16 H 6.495231 2.093613 1.074639 3.040718 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468114 0.620409 0.737627 2 6 0 0.468114 -0.620409 0.737627 3 1 0 -0.312669 1.175304 1.656568 4 1 0 -1.497364 0.274652 0.728021 5 1 0 1.497364 -0.274652 0.728021 6 1 0 0.312669 -1.175304 1.656568 7 6 0 -0.227397 1.529804 -0.442556 8 6 0 0.227397 2.762010 -0.352706 9 1 0 -0.444836 1.114992 -1.411354 10 1 0 0.386520 3.371416 -1.221966 11 1 0 0.455147 3.215563 0.594537 12 6 0 0.227397 -1.529804 -0.442556 13 6 0 -0.227397 -2.762010 -0.352706 14 1 0 0.444836 -1.114992 -1.411354 15 1 0 -0.386520 -3.371416 -1.221966 16 1 0 -0.455147 -3.215563 0.594537 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3936342 1.6236382 1.5186091 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0623871389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001946 Ang= 0.22 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691402176 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000023226 0.000164638 0.000450351 2 6 0.000163028 -0.000071224 -0.000445881 3 1 -0.000051177 0.000014115 0.000127972 4 1 0.000317505 -0.000379768 -0.000038580 5 1 -0.000231128 0.000437484 0.000041341 6 1 -0.000000850 -0.000048878 -0.000129636 7 6 -0.000119954 -0.000216579 -0.000783421 8 6 -0.000203924 -0.000203989 0.000139629 9 1 -0.000083186 0.000740905 0.000280246 10 1 0.000079446 -0.000094589 -0.000167838 11 1 0.000041476 0.000035731 0.000074182 12 6 -0.000280347 -0.000050896 0.000770622 13 6 -0.000259998 -0.000105997 -0.000154461 14 1 0.000664655 -0.000352374 -0.000261655 15 1 -0.000064418 0.000104630 0.000168318 16 1 0.000052096 0.000026793 -0.000071190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783421 RMS 0.000285791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441581 RMS 0.000205304 Search for a local minimum. Step number 9 out of a maximum of 78 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 7 8 9 DE= -2.01D-04 DEPred=-1.45D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 3.2755D+00 6.6026D-01 Trust test= 1.38D+00 RLast= 2.20D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00144 0.00253 0.00650 0.01708 0.02236 Eigenvalues --- 0.03198 0.03198 0.03299 0.03744 0.04087 Eigenvalues --- 0.04776 0.05421 0.05424 0.09290 0.10665 Eigenvalues --- 0.12808 0.13457 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.17796 0.21992 0.22000 Eigenvalues --- 0.22892 0.26619 0.31471 0.33140 0.35177 Eigenvalues --- 0.35215 0.35237 0.35562 0.36150 0.36359 Eigenvalues --- 0.36660 0.36688 0.36804 0.36830 0.40832 Eigenvalues --- 0.62908 0.63160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.52667784D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76675 -0.76675 Iteration 1 RMS(Cart)= 0.04784729 RMS(Int)= 0.00089254 Iteration 2 RMS(Cart)= 0.00149653 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000699 ClnCor: largest displacement from symmetrization is 5.32D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93739 0.00009 0.00356 -0.00189 0.00167 2.93906 R2 2.04974 -0.00005 -0.00100 0.00051 -0.00050 2.04925 R3 2.05189 -0.00008 0.00035 -0.00081 -0.00046 2.05143 R4 2.85203 0.00044 -0.00076 0.00109 0.00033 2.85237 R5 2.05189 -0.00008 0.00035 -0.00081 -0.00046 2.05143 R6 2.04974 -0.00005 -0.00100 0.00051 -0.00050 2.04925 R7 2.85203 0.00044 -0.00076 0.00109 0.00033 2.85237 R8 2.48787 -0.00017 -0.00063 0.00003 -0.00059 2.48728 R9 2.03347 -0.00040 0.00098 -0.00080 0.00018 2.03365 R10 2.02854 0.00000 0.00015 -0.00010 0.00005 2.02859 R11 2.03077 0.00003 -0.00024 0.00026 0.00002 2.03080 R12 2.48787 -0.00017 -0.00063 0.00003 -0.00059 2.48728 R13 2.03347 -0.00040 0.00098 -0.00080 0.00018 2.03365 R14 2.02854 0.00000 0.00015 -0.00010 0.00005 2.02859 R15 2.03077 0.00003 -0.00024 0.00026 0.00002 2.03080 A1 1.89870 -0.00015 0.00171 -0.00013 0.00159 1.90028 A2 1.89309 -0.00035 0.00019 -0.00229 -0.00213 1.89096 A3 1.96593 0.00037 -0.00172 -0.00314 -0.00488 1.96105 A4 1.88204 0.00008 -0.00021 0.00126 0.00106 1.88310 A5 1.90856 -0.00021 0.00474 -0.00018 0.00456 1.91312 A6 1.91361 0.00024 -0.00463 0.00463 -0.00003 1.91359 A7 1.89309 -0.00035 0.00019 -0.00229 -0.00213 1.89096 A8 1.89870 -0.00015 0.00171 -0.00013 0.00159 1.90028 A9 1.96593 0.00037 -0.00172 -0.00314 -0.00488 1.96105 A10 1.88204 0.00008 -0.00021 0.00126 0.00106 1.88310 A11 1.91361 0.00024 -0.00463 0.00463 -0.00003 1.91359 A12 1.90856 -0.00021 0.00474 -0.00018 0.00456 1.91312 A13 2.17207 0.00010 0.00223 0.00004 0.00227 2.17434 A14 2.02586 0.00009 -0.00769 0.00209 -0.00560 2.02025 A15 2.08524 -0.00019 0.00546 -0.00213 0.00332 2.08856 A16 2.12620 0.00009 0.00033 0.00064 0.00096 2.12716 A17 2.12750 -0.00011 -0.00061 -0.00063 -0.00126 2.12624 A18 2.02947 0.00002 0.00027 0.00004 0.00031 2.02978 A19 2.17207 0.00010 0.00223 0.00004 0.00227 2.17434 A20 2.02586 0.00009 -0.00769 0.00209 -0.00560 2.02025 A21 2.08524 -0.00019 0.00546 -0.00213 0.00332 2.08856 A22 2.12620 0.00009 0.00033 0.00064 0.00096 2.12716 A23 2.12750 -0.00011 -0.00061 -0.00063 -0.00126 2.12624 A24 2.02947 0.00002 0.00027 0.00004 0.00031 2.02978 D1 -1.11749 0.00008 0.00832 -0.02539 -0.01706 -1.13456 D2 0.92526 -0.00010 0.00911 -0.02523 -0.01611 0.90915 D3 3.04424 -0.00023 0.01517 -0.02760 -0.01243 3.03181 D4 3.12294 0.00025 0.00752 -0.02555 -0.01802 3.10492 D5 -1.11749 0.00008 0.00832 -0.02539 -0.01706 -1.13456 D6 1.00148 -0.00005 0.01438 -0.02776 -0.01338 0.98810 D7 1.00148 -0.00005 0.01438 -0.02776 -0.01338 0.98810 D8 3.04424 -0.00023 0.01517 -0.02760 -0.01243 3.03181 D9 -1.11997 -0.00035 0.02123 -0.02997 -0.00875 -1.12872 D10 -2.00665 0.00017 0.04456 0.03470 0.07926 -1.92739 D11 1.12801 0.00030 0.04356 0.03475 0.07831 1.20633 D12 0.10670 0.00008 0.04890 0.03233 0.08123 0.18793 D13 -3.04182 0.00021 0.04790 0.03238 0.08028 -2.96154 D14 2.16678 0.00020 0.04875 0.03647 0.08521 2.25199 D15 -0.98174 0.00033 0.04774 0.03652 0.08426 -0.89748 D16 -2.00665 0.00017 0.04456 0.03470 0.07926 -1.92739 D17 1.12801 0.00030 0.04356 0.03475 0.07831 1.20633 D18 2.16678 0.00020 0.04875 0.03647 0.08521 2.25199 D19 -0.98174 0.00033 0.04774 0.03652 0.08426 -0.89748 D20 0.10670 0.00008 0.04890 0.03233 0.08123 0.18793 D21 -3.04182 0.00021 0.04790 0.03238 0.08028 -2.96154 D22 3.13770 -0.00011 0.00488 -0.01247 -0.00760 3.13010 D23 -0.00953 0.00002 -0.00038 -0.00295 -0.00333 -0.01286 D24 0.00326 -0.00025 0.00595 -0.01254 -0.00658 -0.00332 D25 3.13921 -0.00012 0.00069 -0.00301 -0.00232 3.13690 D26 3.13770 -0.00011 0.00488 -0.01247 -0.00760 3.13010 D27 -0.00953 0.00002 -0.00038 -0.00295 -0.00333 -0.01286 D28 0.00326 -0.00025 0.00595 -0.01254 -0.00658 -0.00332 D29 3.13921 -0.00012 0.00069 -0.00301 -0.00232 3.13690 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000205 0.000300 YES Maximum Displacement 0.152777 0.001800 NO RMS Displacement 0.048075 0.001200 NO Predicted change in Energy=-1.077750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728137 0.415768 -0.114427 2 6 0 0.114527 -0.825775 -0.523561 3 1 0 -0.208266 1.312849 -0.432130 4 1 0 -0.800290 0.437914 0.968517 5 1 0 0.155272 -0.868907 -1.607510 6 1 0 1.127138 -0.698870 -0.156863 7 6 0 -2.112827 0.393110 -0.714786 8 6 0 -2.532699 1.212387 -1.655480 9 1 0 -2.776778 -0.361613 -0.330488 10 1 0 -3.525451 1.150789 -2.059232 11 1 0 -1.900626 1.981079 -2.061031 12 6 0 -0.461443 -2.113205 0.014112 13 6 0 0.093121 -2.842483 0.959112 14 1 0 -1.394678 -2.425702 -0.421251 15 1 0 -0.360513 -3.747342 1.316621 16 1 0 1.026147 -2.565396 1.414703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555282 0.000000 3 H 1.084414 2.164778 0.000000 4 H 1.085572 2.158726 1.754370 0.000000 5 H 2.158726 1.085572 2.504743 3.042498 0.000000 6 H 2.164778 1.084414 2.430244 2.504743 1.754370 7 C 1.509407 2.546243 2.133815 2.135011 2.744798 8 C 2.503176 3.527485 2.628625 3.238273 3.399894 9 H 2.201802 2.934683 3.067801 2.496630 3.238063 10 H 3.485324 4.417525 3.698302 4.135452 4.222671 11 H 2.759384 3.781942 2.442117 3.573551 3.543279 12 C 2.546243 1.509407 3.464257 2.744798 2.135011 13 C 3.527485 2.503176 4.392399 3.399894 3.238273 14 H 2.934683 2.201802 3.922301 3.238063 2.496630 15 H 4.417525 3.485324 5.356009 4.222671 4.135452 16 H 3.781942 2.759384 4.469378 3.543279 3.573551 6 7 8 9 10 6 H 0.000000 7 C 3.464257 0.000000 8 C 4.392399 1.316212 0.000000 9 H 3.922301 1.076161 2.071873 0.000000 10 H 5.356009 2.092157 1.073483 2.415871 0.000000 11 H 4.469378 2.092619 1.074651 3.041485 1.824675 12 C 2.133815 3.088685 4.258780 2.923628 4.933615 13 C 2.628625 4.258780 5.492996 4.006757 6.176625 14 H 3.067801 2.923628 4.006757 2.485739 4.473753 15 H 3.698302 4.933615 6.176625 4.473753 6.738316 16 H 2.442117 4.810471 6.030178 4.729121 6.826075 11 12 13 14 15 11 H 0.000000 12 C 4.810471 0.000000 13 C 6.030178 1.316212 0.000000 14 H 4.729121 1.076161 2.071873 0.000000 15 H 6.826075 2.092157 1.073483 2.415871 0.000000 16 H 6.427843 2.092619 1.074651 3.041485 1.824675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482849 0.609575 0.740435 2 6 0 0.482849 -0.609575 0.740435 3 1 0 -0.347548 1.164359 1.662315 4 1 0 -1.502564 0.237700 0.721542 5 1 0 1.502564 -0.237700 0.721542 6 1 0 0.347548 -1.164359 1.662315 7 6 0 -0.254116 1.523292 -0.439019 8 6 0 0.254116 2.734717 -0.357993 9 1 0 -0.529562 1.124406 -1.399821 10 1 0 0.407778 3.344390 -1.228081 11 1 0 0.537124 3.168720 0.583507 12 6 0 0.254116 -1.523292 -0.439019 13 6 0 -0.254116 -2.734717 -0.357993 14 1 0 0.529562 -1.124406 -1.399821 15 1 0 -0.407778 -3.344390 -1.228081 16 1 0 -0.537124 -3.168720 0.583507 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0936512 1.6448676 1.5432597 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3599246758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001742 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691510030 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000019889 0.000009462 0.000469480 2 6 0.000037067 0.000028595 -0.000467659 3 1 -0.000076028 0.000067054 -0.000310276 4 1 0.000397158 -0.000031204 -0.000112220 5 1 0.000117827 0.000375311 0.000128685 6 1 0.000019180 -0.000105039 0.000308459 7 6 -0.000138523 -0.000547560 0.000419967 8 6 0.000010272 -0.000149341 -0.000200503 9 1 -0.000229433 0.000475110 -0.000348924 10 1 0.000052083 -0.000016838 0.000010608 11 1 -0.000020123 0.000170840 0.000063166 12 6 -0.000539846 0.000094282 -0.000441655 13 6 -0.000142813 0.000060779 0.000196266 14 1 0.000335649 -0.000404137 0.000352320 15 1 0.000004803 0.000054849 -0.000008789 16 1 0.000152835 -0.000082164 -0.000058923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547560 RMS 0.000249462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730957 RMS 0.000209098 Search for a local minimum. Step number 10 out of a maximum of 78 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 8 9 10 DE= -1.08D-04 DEPred=-1.08D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 3.2755D+00 8.5903D-01 Trust test= 1.00D+00 RLast= 2.86D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00116 0.00300 0.00650 0.01713 0.02297 Eigenvalues --- 0.03198 0.03198 0.03307 0.03743 0.04117 Eigenvalues --- 0.04802 0.05431 0.05435 0.09240 0.10624 Eigenvalues --- 0.12777 0.13393 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16061 0.18626 0.21988 0.22000 Eigenvalues --- 0.23375 0.26719 0.31471 0.33220 0.35177 Eigenvalues --- 0.35212 0.35244 0.35562 0.36296 0.36359 Eigenvalues --- 0.36660 0.36719 0.36804 0.36886 0.40669 Eigenvalues --- 0.62908 0.63188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-7.12661363D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92285 0.19841 -0.12126 Iteration 1 RMS(Cart)= 0.02723450 RMS(Int)= 0.00023410 Iteration 2 RMS(Cart)= 0.00034398 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000215 ClnCor: largest displacement from symmetrization is 2.10D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93906 -0.00003 0.00043 0.00102 0.00145 2.94051 R2 2.04925 0.00011 -0.00012 0.00030 0.00018 2.04943 R3 2.05143 -0.00014 0.00009 -0.00041 -0.00032 2.05112 R4 2.85237 0.00032 -0.00015 0.00016 0.00001 2.85238 R5 2.05143 -0.00014 0.00009 -0.00041 -0.00032 2.05112 R6 2.04925 0.00011 -0.00012 0.00030 0.00018 2.04943 R7 2.85237 0.00032 -0.00015 0.00016 0.00001 2.85238 R8 2.48728 0.00008 -0.00005 0.00011 0.00006 2.48733 R9 2.03365 -0.00032 0.00014 -0.00052 -0.00038 2.03327 R10 2.02859 -0.00005 0.00002 -0.00018 -0.00016 2.02843 R11 2.03080 0.00009 -0.00004 0.00028 0.00024 2.03104 R12 2.48728 0.00008 -0.00005 0.00011 0.00006 2.48733 R13 2.03365 -0.00032 0.00014 -0.00052 -0.00038 2.03327 R14 2.02859 -0.00005 0.00002 -0.00018 -0.00016 2.02843 R15 2.03080 0.00009 -0.00004 0.00028 0.00024 2.03104 A1 1.90028 -0.00007 0.00015 -0.00235 -0.00220 1.89809 A2 1.89096 -0.00023 0.00019 0.00059 0.00078 1.89174 A3 1.96105 0.00022 0.00010 0.00174 0.00185 1.96290 A4 1.88310 0.00008 -0.00011 0.00084 0.00073 1.88382 A5 1.91312 -0.00024 0.00040 -0.00215 -0.00175 1.91137 A6 1.91359 0.00024 -0.00073 0.00132 0.00058 1.91417 A7 1.89096 -0.00023 0.00019 0.00059 0.00078 1.89174 A8 1.90028 -0.00007 0.00015 -0.00235 -0.00220 1.89809 A9 1.96105 0.00022 0.00010 0.00174 0.00185 1.96290 A10 1.88310 0.00008 -0.00011 0.00084 0.00073 1.88382 A11 1.91359 0.00024 -0.00073 0.00132 0.00058 1.91417 A12 1.91312 -0.00024 0.00040 -0.00215 -0.00175 1.91137 A13 2.17434 -0.00038 0.00018 -0.00207 -0.00189 2.17245 A14 2.02025 0.00073 -0.00078 0.00279 0.00201 2.02226 A15 2.08856 -0.00035 0.00061 -0.00074 -0.00014 2.08843 A16 2.12716 -0.00003 -0.00002 -0.00040 -0.00042 2.12674 A17 2.12624 0.00004 0.00000 0.00046 0.00045 2.12670 A18 2.02978 -0.00001 0.00002 -0.00006 -0.00004 2.02974 A19 2.17434 -0.00038 0.00018 -0.00207 -0.00189 2.17245 A20 2.02025 0.00073 -0.00078 0.00279 0.00201 2.02226 A21 2.08856 -0.00035 0.00061 -0.00074 -0.00014 2.08843 A22 2.12716 -0.00003 -0.00002 -0.00040 -0.00042 2.12674 A23 2.12624 0.00004 0.00000 0.00046 0.00045 2.12670 A24 2.02978 -0.00001 0.00002 -0.00006 -0.00004 2.02974 D1 -1.13456 0.00022 0.00263 0.03193 0.03456 -1.10000 D2 0.90915 0.00014 0.00268 0.03197 0.03465 0.94380 D3 3.03181 -0.00007 0.00336 0.02876 0.03212 3.06393 D4 3.10492 0.00030 0.00258 0.03189 0.03447 3.13939 D5 -1.13456 0.00022 0.00263 0.03193 0.03456 -1.10000 D6 0.98810 0.00001 0.00331 0.02872 0.03203 1.02013 D7 0.98810 0.00001 0.00331 0.02872 0.03203 1.02013 D8 3.03181 -0.00007 0.00336 0.02876 0.03212 3.06393 D9 -1.12872 -0.00027 0.00403 0.02555 0.02958 -1.09914 D10 -1.92739 0.00006 0.00093 0.02085 0.02178 -1.90560 D11 1.20633 0.00007 0.00085 0.01883 0.01968 1.22601 D12 0.18793 -0.00004 0.00147 0.01753 0.01900 0.20693 D13 -2.96154 -0.00004 0.00138 0.01551 0.01689 -2.94465 D14 2.25199 0.00005 0.00114 0.01805 0.01918 2.27117 D15 -0.89748 0.00005 0.00105 0.01603 0.01708 -0.88041 D16 -1.92739 0.00006 0.00093 0.02085 0.02178 -1.90560 D17 1.20633 0.00007 0.00085 0.01883 0.01968 1.22601 D18 2.25199 0.00005 0.00114 0.01805 0.01918 2.27117 D19 -0.89748 0.00005 0.00105 0.01603 0.01708 -0.88041 D20 0.18793 -0.00004 0.00147 0.01753 0.01900 0.20693 D21 -2.96154 -0.00004 0.00138 0.01551 0.01689 -2.94465 D22 3.13010 -0.00001 0.00136 -0.00107 0.00029 3.13039 D23 -0.01286 -0.00013 0.00020 -0.00416 -0.00396 -0.01683 D24 -0.00332 -0.00002 0.00145 0.00101 0.00246 -0.00087 D25 3.13690 -0.00014 0.00029 -0.00208 -0.00179 3.13510 D26 3.13010 -0.00001 0.00136 -0.00107 0.00029 3.13039 D27 -0.01286 -0.00013 0.00020 -0.00416 -0.00396 -0.01683 D28 -0.00332 -0.00002 0.00145 0.00101 0.00246 -0.00087 D29 3.13690 -0.00014 0.00029 -0.00208 -0.00179 3.13510 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.087201 0.001800 NO RMS Displacement 0.027358 0.001200 NO Predicted change in Energy=-1.775573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718301 0.422391 -0.112808 2 6 0 0.124468 -0.819183 -0.524548 3 1 0 -0.205559 1.317972 -0.446266 4 1 0 -0.775169 0.453613 0.970656 5 1 0 0.179449 -0.851665 -1.608072 6 1 0 1.132277 -0.698751 -0.142475 7 6 0 -2.110970 0.392731 -0.694123 8 6 0 -2.536259 1.190929 -1.650418 9 1 0 -2.775017 -0.348088 -0.284343 10 1 0 -3.534329 1.126375 -2.040132 11 1 0 -1.905020 1.946856 -2.080841 12 6 0 -0.460170 -2.110735 -0.006451 13 6 0 0.072176 -2.837399 0.953266 14 1 0 -1.379480 -2.427896 -0.466854 15 1 0 -0.385597 -3.745621 1.296435 16 1 0 0.991998 -2.556926 1.433280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556051 0.000000 3 H 1.084510 2.163903 0.000000 4 H 1.085404 2.159858 1.754776 0.000000 5 H 2.159858 1.085404 2.491054 3.043826 0.000000 6 H 2.163903 1.084510 2.439111 2.491054 1.754776 7 C 1.509414 2.548465 2.132625 2.135312 2.762217 8 C 2.501972 3.519602 2.626458 3.242699 3.398389 9 H 2.202985 2.947311 3.066609 2.493419 3.276388 10 H 3.484276 4.412367 3.695649 4.138890 4.229830 11 H 2.757797 3.767206 2.440389 3.580219 3.521398 12 C 2.548465 1.509414 3.466164 2.762217 2.135312 13 C 3.519602 2.501972 4.393510 3.398389 3.242699 14 H 2.947311 2.202985 3.925562 3.276388 2.493419 15 H 4.412367 3.484276 5.358115 4.229830 4.138890 16 H 3.767206 2.757797 4.470086 3.521398 3.580219 6 7 8 9 10 6 H 0.000000 7 C 3.466164 0.000000 8 C 4.393510 1.316241 0.000000 9 H 3.925562 1.075961 2.071652 0.000000 10 H 5.358115 2.091871 1.073400 2.415241 0.000000 11 H 4.470086 2.093014 1.074780 3.041557 1.824690 12 C 2.132625 3.076585 4.232464 2.922784 4.905628 13 C 2.626458 4.232464 5.459901 3.979303 6.138307 14 H 3.066609 2.922784 3.979303 2.511261 4.444256 15 H 3.695649 4.905628 6.138307 4.444256 6.692050 16 H 2.440389 4.780662 6.000350 4.692504 6.791092 11 12 13 14 15 11 H 0.000000 12 C 4.780662 0.000000 13 C 6.000350 1.316241 0.000000 14 H 4.692504 1.075961 2.071652 0.000000 15 H 6.791092 2.091871 1.073400 2.415241 0.000000 16 H 6.405139 2.093014 1.074780 3.041557 1.824690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481582 0.611067 0.752541 2 6 0 0.481582 -0.611067 0.752541 3 1 0 -0.330736 1.173853 1.667244 4 1 0 -1.502477 0.242454 0.751406 5 1 0 1.502477 -0.242454 0.751406 6 1 0 0.330736 -1.173853 1.667244 7 6 0 -0.266387 1.515052 -0.436927 8 6 0 0.266387 2.716923 -0.372526 9 1 0 -0.571252 1.118159 -1.389411 10 1 0 0.409260 3.320902 -1.248302 11 1 0 0.577823 3.150012 0.560530 12 6 0 0.266387 -1.515052 -0.436927 13 6 0 -0.266387 -2.716923 -0.372526 14 1 0 0.571252 -1.118159 -1.389411 15 1 0 -0.409260 -3.320902 -1.248302 16 1 0 -0.577823 -3.150012 0.560530 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8609083 1.6609665 1.5558421 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4989380261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001371 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691522877 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000195723 -0.000154389 0.000127118 2 6 -0.000062215 0.000243598 -0.000122850 3 1 0.000016875 0.000050315 -0.000058095 4 1 0.000351385 -0.000176220 -0.000071208 5 1 -0.000031715 0.000389819 0.000081429 6 1 0.000050328 -0.000005412 0.000060244 7 6 0.000083997 -0.000543572 -0.000015401 8 6 -0.000208011 0.000118552 0.000035404 9 1 -0.000151678 0.000312057 -0.000228053 10 1 0.000015599 -0.000043465 -0.000113993 11 1 -0.000007316 0.000007230 0.000024159 12 6 -0.000470462 0.000285341 0.000003045 13 6 0.000031618 -0.000236415 -0.000041043 14 1 0.000220132 -0.000266318 0.000230242 15 1 -0.000039210 0.000027688 0.000113238 16 1 0.000004950 -0.000008811 -0.000024234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543572 RMS 0.000181847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582719 RMS 0.000174637 Search for a local minimum. Step number 11 out of a maximum of 78 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 8 9 10 11 DE= -1.28D-05 DEPred=-1.78D-05 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 3.2755D+00 3.5745D-01 Trust test= 7.24D-01 RLast= 1.19D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00181 0.00304 0.00650 0.01712 0.02325 Eigenvalues --- 0.03198 0.03198 0.03283 0.03772 0.04109 Eigenvalues --- 0.04678 0.05379 0.05435 0.09254 0.10627 Eigenvalues --- 0.12787 0.13337 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16046 0.16794 0.21993 0.22000 Eigenvalues --- 0.23100 0.26634 0.31471 0.33509 0.35177 Eigenvalues --- 0.35185 0.35410 0.35562 0.36359 0.36536 Eigenvalues --- 0.36660 0.36715 0.36804 0.36866 0.40794 Eigenvalues --- 0.62908 0.63281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.42236362D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90314 0.27982 -0.53782 0.35486 Iteration 1 RMS(Cart)= 0.01329762 RMS(Int)= 0.00005759 Iteration 2 RMS(Cart)= 0.00007408 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 ClnCor: largest displacement from symmetrization is 4.31D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94051 -0.00058 -0.00148 0.00008 -0.00140 2.93911 R2 2.04943 0.00007 0.00036 -0.00018 0.00018 2.04961 R3 2.05112 -0.00009 -0.00022 -0.00013 -0.00034 2.05077 R4 2.85238 0.00036 0.00041 0.00067 0.00108 2.85346 R5 2.05112 -0.00009 -0.00022 -0.00013 -0.00034 2.05077 R6 2.04943 0.00007 0.00036 -0.00018 0.00018 2.04961 R7 2.85238 0.00036 0.00041 0.00067 0.00108 2.85346 R8 2.48733 0.00015 0.00018 0.00016 0.00033 2.48767 R9 2.03327 -0.00021 -0.00038 -0.00014 -0.00052 2.03275 R10 2.02843 0.00003 -0.00004 0.00011 0.00007 2.02850 R11 2.03104 -0.00001 0.00009 -0.00009 0.00000 2.03104 R12 2.48733 0.00015 0.00018 0.00016 0.00033 2.48767 R13 2.03327 -0.00021 -0.00038 -0.00014 -0.00052 2.03275 R14 2.02843 0.00003 -0.00004 0.00011 0.00007 2.02850 R15 2.03104 -0.00001 0.00009 -0.00009 0.00000 2.03104 A1 1.89809 0.00011 -0.00029 0.00072 0.00043 1.89851 A2 1.89174 -0.00026 -0.00055 -0.00102 -0.00156 1.89018 A3 1.96290 -0.00019 -0.00028 -0.00081 -0.00108 1.96182 A4 1.88382 0.00000 0.00022 -0.00017 0.00004 1.88387 A5 1.91137 -0.00004 -0.00119 0.00009 -0.00110 1.91027 A6 1.91417 0.00039 0.00208 0.00120 0.00329 1.91746 A7 1.89174 -0.00026 -0.00055 -0.00102 -0.00156 1.89018 A8 1.89809 0.00011 -0.00029 0.00072 0.00043 1.89851 A9 1.96290 -0.00019 -0.00028 -0.00081 -0.00108 1.96182 A10 1.88382 0.00000 0.00022 -0.00017 0.00004 1.88387 A11 1.91417 0.00039 0.00208 0.00120 0.00329 1.91746 A12 1.91137 -0.00004 -0.00119 0.00009 -0.00110 1.91027 A13 2.17245 -0.00007 -0.00043 -0.00013 -0.00057 2.17189 A14 2.02226 0.00039 0.00234 0.00048 0.00282 2.02509 A15 2.08843 -0.00032 -0.00190 -0.00035 -0.00225 2.08617 A16 2.12674 0.00006 0.00006 0.00020 0.00027 2.12700 A17 2.12670 -0.00004 0.00001 -0.00008 -0.00007 2.12663 A18 2.02974 -0.00002 -0.00007 -0.00013 -0.00020 2.02954 A19 2.17245 -0.00007 -0.00043 -0.00013 -0.00057 2.17189 A20 2.02226 0.00039 0.00234 0.00048 0.00282 2.02509 A21 2.08843 -0.00032 -0.00190 -0.00035 -0.00225 2.08617 A22 2.12674 0.00006 0.00006 0.00020 0.00027 2.12700 A23 2.12670 -0.00004 0.00001 -0.00008 -0.00007 2.12663 A24 2.02974 -0.00002 -0.00007 -0.00013 -0.00020 2.02954 D1 -1.10000 0.00007 -0.01032 -0.00007 -0.01040 -1.11039 D2 0.94380 -0.00001 -0.01052 -0.00045 -0.01097 0.93283 D3 3.06393 -0.00011 -0.01241 -0.00036 -0.01277 3.05116 D4 3.13939 0.00016 -0.01012 0.00030 -0.00982 3.12957 D5 -1.10000 0.00007 -0.01032 -0.00007 -0.01040 -1.11039 D6 1.02013 -0.00003 -0.01220 0.00001 -0.01219 1.00793 D7 1.02013 -0.00003 -0.01220 0.00001 -0.01219 1.00793 D8 3.06393 -0.00011 -0.01241 -0.00036 -0.01277 3.05116 D9 -1.09914 -0.00021 -0.01429 -0.00028 -0.01457 -1.11370 D10 -1.90560 -0.00008 -0.00823 0.00045 -0.00778 -1.91339 D11 1.22601 -0.00005 -0.00774 0.00041 -0.00733 1.21868 D12 0.20693 -0.00009 -0.00961 0.00089 -0.00872 0.19821 D13 -2.94465 -0.00007 -0.00912 0.00085 -0.00826 -2.95291 D14 2.27117 0.00011 -0.00883 0.00145 -0.00737 2.26380 D15 -0.88041 0.00014 -0.00833 0.00141 -0.00692 -0.88732 D16 -1.90560 -0.00008 -0.00823 0.00045 -0.00778 -1.91339 D17 1.22601 -0.00005 -0.00774 0.00041 -0.00733 1.21868 D18 2.27117 0.00011 -0.00883 0.00145 -0.00737 2.26380 D19 -0.88041 0.00014 -0.00833 0.00141 -0.00692 -0.88732 D20 0.20693 -0.00009 -0.00961 0.00089 -0.00872 0.19821 D21 -2.94465 -0.00007 -0.00912 0.00085 -0.00826 -2.95291 D22 3.13039 -0.00008 -0.00367 0.00211 -0.00156 3.12883 D23 -0.01683 0.00000 -0.00005 -0.00106 -0.00110 -0.01793 D24 -0.00087 -0.00011 -0.00420 0.00215 -0.00205 -0.00292 D25 3.13510 -0.00004 -0.00057 -0.00102 -0.00160 3.13350 D26 3.13039 -0.00008 -0.00367 0.00211 -0.00156 3.12883 D27 -0.01683 0.00000 -0.00005 -0.00106 -0.00110 -0.01793 D28 -0.00087 -0.00011 -0.00420 0.00215 -0.00205 -0.00292 D29 3.13510 -0.00004 -0.00057 -0.00102 -0.00160 3.13350 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.042806 0.001800 NO RMS Displacement 0.013279 0.001200 NO Predicted change in Energy=-5.129082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723417 0.418435 -0.112753 2 6 0 0.118865 -0.822389 -0.524946 3 1 0 -0.208312 1.314716 -0.440951 4 1 0 -0.783283 0.445046 0.970490 5 1 0 0.168435 -0.855880 -1.608518 6 1 0 1.128456 -0.699888 -0.148001 7 6 0 -2.113068 0.392539 -0.702883 8 6 0 -2.533651 1.200942 -1.652909 9 1 0 -2.780213 -0.352637 -0.306994 10 1 0 -3.528659 1.138548 -2.050817 11 1 0 -1.901199 1.963287 -2.070021 12 6 0 -0.461536 -2.112857 0.002198 13 6 0 0.082305 -2.838901 0.956165 14 1 0 -1.386663 -2.431618 -0.444598 15 1 0 -0.372667 -3.745365 1.307714 16 1 0 1.009104 -2.559373 1.423129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555310 0.000000 3 H 1.084605 2.163636 0.000000 4 H 1.085222 2.157914 1.754732 0.000000 5 H 2.157914 1.085222 2.493319 3.041292 0.000000 6 H 2.163636 1.084605 2.435446 2.493319 1.754732 7 C 1.509985 2.547398 2.132397 2.138051 2.753903 8 C 2.502268 3.521649 2.624688 3.243053 3.396138 9 H 2.205151 2.944965 3.068010 2.501198 3.262168 10 H 3.484829 4.413387 3.694240 4.140813 4.223964 11 H 2.757650 3.771989 2.437289 3.577639 3.527615 12 C 2.547398 1.509985 3.465367 2.753903 2.138051 13 C 3.521649 2.502268 4.391916 3.396138 3.243053 14 H 2.944965 2.205151 3.927283 3.262168 2.501198 15 H 4.413387 3.484829 5.356237 4.223964 4.140813 16 H 3.771989 2.757650 4.468273 3.527615 3.577639 6 7 8 9 10 6 H 0.000000 7 C 3.465367 0.000000 8 C 4.391916 1.316418 0.000000 9 H 3.927283 1.075684 2.070238 0.000000 10 H 5.356237 2.092212 1.073436 2.413446 0.000000 11 H 4.468273 2.093132 1.074778 3.040465 1.824607 12 C 2.132397 3.082484 4.244327 2.927497 4.918714 13 C 2.624688 4.244327 5.474562 3.996385 6.156387 14 H 3.068010 2.927497 3.996385 2.506607 4.462529 15 H 3.694240 4.918714 6.156387 4.462529 6.715104 16 H 2.437289 4.793920 6.012744 4.714015 6.806924 11 12 13 14 15 11 H 0.000000 12 C 4.793920 0.000000 13 C 6.012744 1.316418 0.000000 14 H 4.714015 1.075684 2.070238 0.000000 15 H 6.806924 2.092212 1.073436 2.413446 0.000000 16 H 6.412987 2.093132 1.074778 3.040465 1.824607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482687 0.609722 0.746282 2 6 0 0.482687 -0.609722 0.746282 3 1 0 -0.337324 1.170069 1.663478 4 1 0 -1.502007 0.237358 0.740089 5 1 0 1.502007 -0.237358 0.740089 6 1 0 0.337324 -1.170069 1.663478 7 6 0 -0.261420 1.518910 -0.438822 8 6 0 0.261420 2.724769 -0.364675 9 1 0 -0.552184 1.125106 -1.396668 10 1 0 0.410829 3.332323 -1.236924 11 1 0 0.558137 3.157544 0.573308 12 6 0 0.261420 -1.518910 -0.438822 13 6 0 -0.261420 -2.724769 -0.364675 14 1 0 0.552184 -1.125106 -1.396668 15 1 0 -0.410829 -3.332323 -1.236924 16 1 0 -0.558137 -3.157544 0.573308 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9668579 1.6536625 1.5503655 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4288309494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000598 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691529959 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000038978 -0.000019122 0.000023803 2 6 -0.000031480 -0.000027958 -0.000026056 3 1 -0.000006471 0.000003999 -0.000029393 4 1 -0.000013643 0.000006646 0.000011788 5 1 0.000001448 -0.000014794 -0.000012178 6 1 -0.000000076 -0.000008374 0.000029183 7 6 0.000072607 -0.000077252 -0.000003520 8 6 0.000001290 0.000078359 0.000086185 9 1 -0.000014614 0.000018420 0.000019947 10 1 0.000020417 -0.000035648 -0.000030663 11 1 0.000005634 -0.000017403 -0.000021143 12 6 -0.000043763 0.000096525 0.000004443 13 6 0.000076643 -0.000026286 -0.000083694 14 1 0.000012309 -0.000019960 -0.000020021 15 1 -0.000026473 0.000031601 0.000030469 16 1 -0.000014850 0.000011245 0.000020848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096525 RMS 0.000037039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097816 RMS 0.000026757 Search for a local minimum. Step number 12 out of a maximum of 78 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 8 9 10 11 12 DE= -7.08D-06 DEPred=-5.13D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 3.2755D+00 1.3665D-01 Trust test= 1.38D+00 RLast= 4.56D-02 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00185 0.00335 0.00650 0.01709 0.02345 Eigenvalues --- 0.03198 0.03198 0.03327 0.03516 0.04115 Eigenvalues --- 0.04579 0.05432 0.05439 0.09241 0.10630 Eigenvalues --- 0.12780 0.12882 0.14873 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16140 0.21991 0.22000 Eigenvalues --- 0.22908 0.26461 0.31471 0.33898 0.35107 Eigenvalues --- 0.35177 0.35376 0.35562 0.35620 0.36359 Eigenvalues --- 0.36660 0.36698 0.36804 0.36858 0.41248 Eigenvalues --- 0.62908 0.63207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.44999345D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77156 0.27454 0.02657 -0.18017 0.10750 Iteration 1 RMS(Cart)= 0.00270452 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 ClnCor: largest displacement from symmetrization is 1.03D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93911 -0.00003 0.00001 -0.00010 -0.00010 2.93901 R2 2.04961 0.00001 0.00007 -0.00005 0.00003 2.04963 R3 2.05077 0.00001 -0.00002 0.00002 0.00000 2.05078 R4 2.85346 -0.00010 -0.00012 -0.00008 -0.00019 2.85327 R5 2.05077 0.00001 -0.00002 0.00002 0.00000 2.05078 R6 2.04961 0.00001 0.00007 -0.00005 0.00003 2.04963 R7 2.85346 -0.00010 -0.00012 -0.00008 -0.00019 2.85327 R8 2.48767 -0.00002 -0.00003 0.00002 -0.00001 2.48766 R9 2.03275 0.00000 -0.00002 0.00000 -0.00002 2.03273 R10 2.02850 -0.00001 -0.00004 0.00003 -0.00001 2.02849 R11 2.03104 0.00000 0.00005 -0.00005 0.00000 2.03104 R12 2.48767 -0.00002 -0.00003 0.00002 -0.00001 2.48766 R13 2.03275 0.00000 -0.00002 0.00000 -0.00002 2.03273 R14 2.02850 -0.00001 -0.00004 0.00003 -0.00001 2.02849 R15 2.03104 0.00000 0.00005 -0.00005 0.00000 2.03104 A1 1.89851 0.00000 -0.00032 0.00019 -0.00014 1.89838 A2 1.89018 0.00003 0.00021 -0.00006 0.00016 1.89033 A3 1.96182 -0.00004 0.00022 -0.00035 -0.00013 1.96170 A4 1.88387 0.00000 0.00013 0.00004 0.00016 1.88403 A5 1.91027 0.00001 -0.00016 0.00005 -0.00011 1.91016 A6 1.91746 0.00000 -0.00008 0.00014 0.00007 1.91752 A7 1.89018 0.00003 0.00021 -0.00006 0.00016 1.89033 A8 1.89851 0.00000 -0.00032 0.00019 -0.00014 1.89838 A9 1.96182 -0.00004 0.00022 -0.00035 -0.00013 1.96170 A10 1.88387 0.00000 0.00013 0.00004 0.00016 1.88403 A11 1.91746 0.00000 -0.00008 0.00014 0.00007 1.91752 A12 1.91027 0.00001 -0.00016 0.00005 -0.00011 1.91016 A13 2.17189 -0.00005 -0.00011 -0.00013 -0.00024 2.17165 A14 2.02509 0.00003 0.00012 0.00006 0.00018 2.02527 A15 2.08617 0.00002 -0.00001 0.00007 0.00006 2.08623 A16 2.12700 -0.00001 -0.00006 0.00003 -0.00002 2.12698 A17 2.12663 0.00001 0.00003 0.00000 0.00004 2.12667 A18 2.02954 0.00000 0.00003 -0.00004 -0.00001 2.02953 A19 2.17189 -0.00005 -0.00011 -0.00013 -0.00024 2.17165 A20 2.02509 0.00003 0.00012 0.00006 0.00018 2.02527 A21 2.08617 0.00002 -0.00001 0.00007 0.00006 2.08623 A22 2.12700 -0.00001 -0.00006 0.00003 -0.00002 2.12698 A23 2.12663 0.00001 0.00003 0.00000 0.00004 2.12667 A24 2.02954 0.00000 0.00003 -0.00004 -0.00001 2.02953 D1 -1.11039 0.00001 0.00156 0.00108 0.00264 -1.10775 D2 0.93283 0.00003 0.00165 0.00119 0.00285 0.93568 D3 3.05116 0.00002 0.00137 0.00116 0.00253 3.05369 D4 3.12957 -0.00001 0.00147 0.00096 0.00243 3.13200 D5 -1.11039 0.00001 0.00156 0.00108 0.00264 -1.10775 D6 1.00793 -0.00001 0.00127 0.00105 0.00232 1.01025 D7 1.00793 -0.00001 0.00127 0.00105 0.00232 1.01025 D8 3.05116 0.00002 0.00137 0.00116 0.00253 3.05369 D9 -1.11370 0.00000 0.00108 0.00113 0.00221 -1.11149 D10 -1.91339 0.00001 0.00229 0.00014 0.00244 -1.91095 D11 1.21868 0.00002 0.00217 0.00045 0.00261 1.22129 D12 0.19821 -0.00001 0.00191 0.00019 0.00210 0.20031 D13 -2.95291 0.00000 0.00179 0.00050 0.00228 -2.95063 D14 2.26380 0.00000 0.00193 0.00035 0.00227 2.26607 D15 -0.88732 0.00001 0.00180 0.00066 0.00245 -0.88487 D16 -1.91339 0.00001 0.00229 0.00014 0.00244 -1.91095 D17 1.21868 0.00002 0.00217 0.00045 0.00261 1.22129 D18 2.26380 0.00000 0.00193 0.00035 0.00227 2.26607 D19 -0.88732 0.00001 0.00180 0.00066 0.00245 -0.88487 D20 0.19821 -0.00001 0.00191 0.00019 0.00210 0.20031 D21 -2.95291 0.00000 0.00179 0.00050 0.00228 -2.95063 D22 3.12883 -0.00004 -0.00087 -0.00020 -0.00107 3.12776 D23 -0.01793 0.00003 -0.00012 0.00071 0.00059 -0.01734 D24 -0.00292 -0.00005 -0.00073 -0.00052 -0.00126 -0.00418 D25 3.13350 0.00002 0.00002 0.00039 0.00041 3.13391 D26 3.12883 -0.00004 -0.00087 -0.00020 -0.00107 3.12776 D27 -0.01793 0.00003 -0.00012 0.00071 0.00059 -0.01734 D28 -0.00292 -0.00005 -0.00073 -0.00052 -0.00126 -0.00418 D29 3.13350 0.00002 0.00002 0.00039 0.00041 3.13391 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008954 0.001800 NO RMS Displacement 0.002706 0.001200 NO Predicted change in Energy=-4.503001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722495 0.418851 -0.112218 2 6 0 0.119625 -0.821682 -0.525427 3 1 0 -0.208129 1.315199 -0.441437 4 1 0 -0.781001 0.445678 0.971096 5 1 0 0.169917 -0.853997 -1.609003 6 1 0 1.128950 -0.699918 -0.147493 7 6 0 -2.112750 0.392341 -0.700637 8 6 0 -2.533723 1.198907 -1.652046 9 1 0 -2.780021 -0.351378 -0.302256 10 1 0 -3.528865 1.135668 -2.049472 11 1 0 -1.901013 1.959533 -2.071898 12 6 0 -0.461498 -2.112422 -0.000037 13 6 0 0.080437 -2.838162 0.955240 14 1 0 -1.385219 -2.431784 -0.449284 15 1 0 -0.375345 -3.744413 1.306278 16 1 0 1.005627 -2.557819 1.424901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555259 0.000000 3 H 1.084619 2.163501 0.000000 4 H 1.085224 2.157987 1.754850 0.000000 5 H 2.157987 1.085224 2.492296 3.041433 0.000000 6 H 2.163501 1.084619 2.436161 2.492296 1.754850 7 C 1.509883 2.547165 2.132237 2.138011 2.754824 8 C 2.502020 3.520270 2.624402 3.243496 3.394987 9 H 2.205171 2.946003 3.067814 2.500561 3.265325 10 H 3.484608 4.411962 3.693955 4.141338 4.223005 11 H 2.757345 3.769576 2.437094 3.578546 3.524056 12 C 2.547165 1.509883 3.465200 2.754824 2.138011 13 C 3.520270 2.502020 4.391399 3.394987 3.243496 14 H 2.946003 2.205171 3.927529 3.265325 2.500561 15 H 4.411962 3.484608 5.355571 4.223005 4.141338 16 H 3.769576 2.757345 4.467291 3.524056 3.578546 6 7 8 9 10 6 H 0.000000 7 C 3.465200 0.000000 8 C 4.391399 1.316415 0.000000 9 H 3.927529 1.075675 2.070261 0.000000 10 H 5.355571 2.092194 1.073432 2.413470 0.000000 11 H 4.467291 2.093151 1.074778 3.040493 1.824599 12 C 2.132237 3.080797 4.241244 2.927142 4.915182 13 C 2.624402 4.241244 5.470805 3.993446 6.151966 14 H 3.067814 2.927142 3.993446 2.509019 4.458983 15 H 3.693955 4.915182 6.151966 4.458983 6.709765 16 H 2.437094 4.790159 6.008959 4.709838 6.802553 11 12 13 14 15 11 H 0.000000 12 C 4.790159 0.000000 13 C 6.008959 1.316415 0.000000 14 H 4.709838 1.075675 2.070261 0.000000 15 H 6.802553 2.092194 1.073432 2.413470 0.000000 16 H 6.409572 2.093151 1.074778 3.040493 1.824599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482787 0.609610 0.747281 2 6 0 0.482787 -0.609610 0.747281 3 1 0 -0.336402 1.170706 1.663873 4 1 0 -1.502102 0.237208 0.742340 5 1 0 1.502102 -0.237208 0.742340 6 1 0 0.336402 -1.170706 1.663873 7 6 0 -0.262595 1.517851 -0.438620 8 6 0 0.262595 2.722769 -0.365854 9 1 0 -0.556332 1.124406 -1.395697 10 1 0 0.412093 3.329477 -1.238672 11 1 0 0.562644 3.155010 0.571316 12 6 0 0.262595 -1.517851 -0.438620 13 6 0 -0.262595 -2.722769 -0.365854 14 1 0 0.556332 -1.124406 -1.395697 15 1 0 -0.412093 -3.329477 -1.238672 16 1 0 -0.562644 -3.155010 0.571316 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9450190 1.6556125 1.5520355 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4574067941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000147 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691530329 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000011739 0.000006460 0.000004486 2 6 0.000001682 -0.000013181 -0.000004808 3 1 -0.000002036 0.000003605 0.000001385 4 1 -0.000001345 -0.000002296 0.000001492 5 1 -0.000002568 -0.000000318 -0.000001617 6 1 0.000002613 -0.000003220 -0.000001366 7 6 0.000013545 -0.000004664 0.000000006 8 6 0.000013546 -0.000019646 -0.000020784 9 1 -0.000002644 -0.000001065 0.000009577 10 1 -0.000002844 0.000006611 0.000006495 11 1 -0.000004232 0.000007102 0.000008306 12 6 0.000000864 0.000014292 0.000000455 13 6 -0.000013885 0.000019419 0.000020773 14 1 -0.000001569 -0.000001750 -0.000009712 15 1 0.000005305 -0.000004966 -0.000006417 16 1 0.000005308 -0.000006383 -0.000008272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020784 RMS 0.000008578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024290 RMS 0.000006931 Search for a local minimum. Step number 13 out of a maximum of 78 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 8 9 10 11 12 13 DE= -3.70D-07 DEPred=-4.50D-07 R= 8.23D-01 Trust test= 8.23D-01 RLast= 1.14D-02 DXMaxT set to 1.95D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00176 0.00339 0.00650 0.01709 0.02362 Eigenvalues --- 0.03198 0.03198 0.03265 0.04116 0.04538 Eigenvalues --- 0.04729 0.05440 0.05449 0.09240 0.10625 Eigenvalues --- 0.12779 0.12803 0.14921 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16139 0.21992 0.22000 Eigenvalues --- 0.23042 0.26628 0.31471 0.33963 0.35032 Eigenvalues --- 0.35177 0.35288 0.35562 0.35570 0.36359 Eigenvalues --- 0.36660 0.36696 0.36804 0.36862 0.40394 Eigenvalues --- 0.62908 0.63224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.72827000D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91328 0.08307 0.02657 -0.01186 -0.01105 Iteration 1 RMS(Cart)= 0.00096527 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.52D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93901 0.00000 0.00007 -0.00004 0.00002 2.93904 R2 2.04963 0.00000 0.00000 0.00001 0.00000 2.04964 R3 2.05078 0.00000 -0.00001 0.00001 0.00000 2.05077 R4 2.85327 -0.00002 0.00002 -0.00006 -0.00004 2.85322 R5 2.05078 0.00000 -0.00001 0.00001 0.00000 2.05077 R6 2.04963 0.00000 0.00000 0.00001 0.00000 2.04964 R7 2.85327 -0.00002 0.00002 -0.00006 -0.00004 2.85322 R8 2.48766 0.00000 -0.00001 0.00000 0.00000 2.48766 R9 2.03273 0.00001 0.00000 0.00001 0.00001 2.03274 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03104 0.00000 0.00001 -0.00001 0.00000 2.03104 R12 2.48766 0.00000 -0.00001 0.00000 0.00000 2.48766 R13 2.03273 0.00001 0.00000 0.00001 0.00001 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03104 0.00000 0.00001 -0.00001 0.00000 2.03104 A1 1.89838 0.00001 -0.00002 0.00005 0.00003 1.89841 A2 1.89033 0.00001 -0.00001 0.00000 -0.00001 1.89032 A3 1.96170 -0.00002 0.00000 -0.00011 -0.00011 1.96159 A4 1.88403 0.00000 0.00001 0.00004 0.00006 1.88409 A5 1.91016 0.00001 0.00002 0.00001 0.00004 1.91019 A6 1.91752 0.00001 0.00000 0.00000 0.00000 1.91752 A7 1.89033 0.00001 -0.00001 0.00000 -0.00001 1.89032 A8 1.89838 0.00001 -0.00002 0.00005 0.00003 1.89841 A9 1.96170 -0.00002 0.00000 -0.00011 -0.00011 1.96159 A10 1.88403 0.00000 0.00001 0.00004 0.00006 1.88409 A11 1.91752 0.00001 0.00000 0.00000 0.00000 1.91752 A12 1.91016 0.00001 0.00002 0.00001 0.00004 1.91019 A13 2.17165 0.00000 0.00000 -0.00002 -0.00002 2.17163 A14 2.02527 0.00000 -0.00004 0.00001 -0.00003 2.02523 A15 2.08623 0.00001 0.00004 0.00001 0.00005 2.08628 A16 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A17 2.12667 0.00000 -0.00001 0.00000 -0.00001 2.12666 A18 2.02953 0.00000 0.00000 -0.00001 0.00000 2.02953 A19 2.17165 0.00000 0.00000 -0.00002 -0.00002 2.17163 A20 2.02527 0.00000 -0.00004 0.00001 -0.00003 2.02523 A21 2.08623 0.00001 0.00004 0.00001 0.00005 2.08628 A22 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12667 0.00000 -0.00001 0.00000 -0.00001 2.12666 A24 2.02953 0.00000 0.00000 -0.00001 0.00000 2.02953 D1 -1.10775 0.00000 0.00041 0.00004 0.00045 -1.10730 D2 0.93568 0.00000 0.00041 0.00012 0.00053 0.93621 D3 3.05369 0.00000 0.00043 0.00010 0.00053 3.05421 D4 3.13200 -0.00001 0.00042 -0.00004 0.00037 3.13238 D5 -1.10775 0.00000 0.00041 0.00004 0.00045 -1.10730 D6 1.01025 0.00000 0.00043 0.00002 0.00045 1.01071 D7 1.01025 0.00000 0.00043 0.00002 0.00045 1.01071 D8 3.05369 0.00000 0.00043 0.00010 0.00053 3.05421 D9 -1.11149 0.00000 0.00044 0.00009 0.00053 -1.11096 D10 -1.91095 0.00000 0.00119 0.00004 0.00123 -1.90972 D11 1.22129 0.00000 0.00112 0.00009 0.00121 1.22250 D12 0.20031 0.00000 0.00118 0.00004 0.00122 0.20153 D13 -2.95063 0.00000 0.00111 0.00010 0.00120 -2.94943 D14 2.26607 0.00000 0.00121 0.00010 0.00131 2.26738 D15 -0.88487 0.00001 0.00114 0.00016 0.00129 -0.88358 D16 -1.91095 0.00000 0.00119 0.00004 0.00123 -1.90972 D17 1.22129 0.00000 0.00112 0.00009 0.00121 1.22250 D18 2.26607 0.00000 0.00121 0.00010 0.00131 2.26738 D19 -0.88487 0.00001 0.00114 0.00016 0.00129 -0.88358 D20 0.20031 0.00000 0.00118 0.00004 0.00122 0.20153 D21 -2.95063 0.00000 0.00111 0.00010 0.00120 -2.94943 D22 3.12776 0.00001 0.00002 0.00006 0.00008 3.12784 D23 -0.01734 -0.00001 -0.00018 -0.00014 -0.00031 -0.01765 D24 -0.00418 0.00001 0.00010 0.00000 0.00010 -0.00408 D25 3.13391 -0.00001 -0.00010 -0.00019 -0.00029 3.13362 D26 3.12776 0.00001 0.00002 0.00006 0.00008 3.12784 D27 -0.01734 -0.00001 -0.00018 -0.00014 -0.00031 -0.01765 D28 -0.00418 0.00001 0.00010 0.00000 0.00010 -0.00408 D29 3.13391 -0.00001 -0.00010 -0.00019 -0.00029 3.13362 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003296 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-3.157764D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722185 0.418982 -0.111952 2 6 0 0.119875 -0.821437 -0.525675 3 1 0 -0.208043 1.315436 -0.441240 4 1 0 -0.780320 0.445601 0.971384 5 1 0 0.170117 -0.853330 -1.609264 6 1 0 1.129210 -0.699924 -0.147679 7 6 0 -2.112618 0.392306 -0.699882 8 6 0 -2.533625 1.198037 -1.651981 9 1 0 -2.779964 -0.350821 -0.300512 10 1 0 -3.528933 1.134771 -2.048988 11 1 0 -1.900883 1.958207 -2.072606 12 6 0 -0.461447 -2.112264 -0.000785 13 6 0 0.079674 -2.837736 0.955154 14 1 0 -1.384606 -2.431893 -0.451007 15 1 0 -0.376178 -3.744118 1.305764 16 1 0 1.004421 -2.557212 1.425575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555272 0.000000 3 H 1.084621 2.163536 0.000000 4 H 1.085222 2.157990 1.754885 0.000000 5 H 2.157990 1.085222 2.492154 3.041430 0.000000 6 H 2.163536 1.084621 2.436411 2.492154 1.754885 7 C 1.509860 2.547066 2.132245 2.137987 2.754898 8 C 2.501986 3.519645 2.624502 3.243807 3.394135 9 H 2.205132 2.946395 3.067735 2.500117 3.266240 10 H 3.484580 4.411467 3.694023 4.141555 4.222426 11 H 2.757301 3.768671 2.437256 3.579039 3.522566 12 C 2.547066 1.509860 3.465161 2.754898 2.137987 13 C 3.519645 2.501986 4.391075 3.394135 3.243807 14 H 2.946395 2.205132 3.927705 3.266240 2.500117 15 H 4.411467 3.484580 5.355313 4.222426 4.141555 16 H 3.768671 2.757301 4.466818 3.522566 3.579039 6 7 8 9 10 6 H 0.000000 7 C 3.465161 0.000000 8 C 4.391075 1.316413 0.000000 9 H 3.927705 1.075679 2.070293 0.000000 10 H 5.355313 2.092198 1.073432 2.413526 0.000000 11 H 4.466818 2.093144 1.074778 3.040512 1.824597 12 C 2.132245 3.080255 4.240101 2.927121 4.914045 13 C 2.624502 4.240101 5.469364 3.992364 6.150425 14 H 3.067735 2.927121 3.992364 2.510086 4.457889 15 H 3.694023 4.914045 6.150425 4.457889 6.708039 16 H 2.437256 4.788857 6.007579 4.708408 6.801075 11 12 13 14 15 11 H 0.000000 12 C 4.788857 0.000000 13 C 6.007579 1.316413 0.000000 14 H 4.708408 1.075679 2.070293 0.000000 15 H 6.801075 2.092198 1.073432 2.413526 0.000000 16 H 6.408359 2.093144 1.074778 3.040512 1.824597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482938 0.609499 0.747608 2 6 0 0.482938 -0.609499 0.747608 3 1 0 -0.336521 1.170802 1.664070 4 1 0 -1.502158 0.236841 0.742860 5 1 0 1.502158 -0.236841 0.742860 6 1 0 0.336521 -1.170802 1.664070 7 6 0 -0.263098 1.517489 -0.438520 8 6 0 0.263098 2.721997 -0.366265 9 1 0 -0.557985 1.124182 -1.395305 10 1 0 0.412238 3.328589 -1.239224 11 1 0 0.564051 3.154142 0.570658 12 6 0 0.263098 -1.517489 -0.438520 13 6 0 -0.263098 -2.721997 -0.366265 14 1 0 0.557985 -1.124182 -1.395305 15 1 0 -0.412238 -3.328589 -1.239224 16 1 0 -0.564051 -3.154142 0.570658 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9367903 1.6563210 1.5526797 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4672025130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "CR_gauche_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691530357 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000057 0.000002837 0.000001810 2 6 0.000002721 -0.000000981 -0.000001721 3 1 -0.000000477 0.000000720 0.000003253 4 1 0.000002048 0.000001073 -0.000001000 5 1 0.000001729 0.000001451 0.000001121 6 1 0.000000627 -0.000000621 -0.000003248 7 6 0.000000657 -0.000003098 -0.000000541 8 6 -0.000001830 0.000001671 0.000000563 9 1 -0.000000501 -0.000003542 -0.000001248 10 1 -0.000000100 0.000000495 0.000000114 11 1 0.000000724 -0.000001082 -0.000001712 12 6 -0.000002634 0.000001778 0.000000478 13 6 0.000000869 -0.000002314 -0.000000594 14 1 -0.000003516 0.000000857 0.000001119 15 1 0.000000424 -0.000000278 -0.000000104 16 1 -0.000000799 0.000001032 0.000001710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012005 RMS 0.000002722 Search for a local minimum. Step number 14 out of a maximum of 78 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 8 9 10 11 12 13 14 DE= -2.76D-08 DEPred=-3.16D-08 R= 8.75D-01 Trust test= 8.75D-01 RLast= 4.59D-03 DXMaxT set to 1.95D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00182 0.00341 0.00650 0.01709 0.02374 Eigenvalues --- 0.03198 0.03198 0.03426 0.04117 0.04582 Eigenvalues --- 0.05023 0.05440 0.05474 0.09239 0.10612 Eigenvalues --- 0.12778 0.12879 0.14938 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16142 0.21992 0.22000 Eigenvalues --- 0.23068 0.26372 0.31471 0.34290 0.34636 Eigenvalues --- 0.35177 0.35211 0.35560 0.35562 0.36359 Eigenvalues --- 0.36660 0.36694 0.36804 0.36864 0.38485 Eigenvalues --- 0.62908 0.63247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.43625893D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.97149 0.03182 -0.00335 -0.00247 0.00251 Iteration 1 RMS(Cart)= 0.00005644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.85D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93904 0.00000 0.00000 0.00001 0.00001 2.93904 R2 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R3 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R4 2.85322 0.00000 0.00000 0.00001 0.00001 2.85323 R5 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R6 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.85322 0.00000 0.00000 0.00001 0.00001 2.85323 R8 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R9 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R12 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 A1 1.89841 0.00001 0.00000 0.00002 0.00003 1.89843 A2 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A3 1.96159 -0.00001 0.00000 -0.00003 -0.00003 1.96156 A4 1.88409 0.00000 0.00000 -0.00002 -0.00002 1.88407 A5 1.91019 0.00000 0.00000 0.00001 0.00001 1.91021 A6 1.91752 0.00000 0.00000 0.00001 0.00001 1.91753 A7 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A8 1.89841 0.00001 0.00000 0.00002 0.00003 1.89843 A9 1.96159 -0.00001 0.00000 -0.00003 -0.00003 1.96156 A10 1.88409 0.00000 0.00000 -0.00002 -0.00002 1.88407 A11 1.91752 0.00000 0.00000 0.00001 0.00001 1.91753 A12 1.91019 0.00000 0.00000 0.00001 0.00001 1.91021 A13 2.17163 0.00000 0.00000 0.00000 0.00000 2.17164 A14 2.02523 0.00000 0.00000 0.00000 0.00000 2.02524 A15 2.08628 0.00000 0.00000 0.00000 0.00000 2.08627 A16 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A17 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A18 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A19 2.17163 0.00000 0.00000 0.00000 0.00000 2.17164 A20 2.02523 0.00000 0.00000 0.00000 0.00000 2.02524 A21 2.08628 0.00000 0.00000 0.00000 0.00000 2.08627 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 -1.10730 0.00000 -0.00009 0.00006 -0.00003 -1.10734 D2 0.93621 0.00000 -0.00009 0.00005 -0.00004 0.93616 D3 3.05421 0.00000 -0.00009 0.00006 -0.00003 3.05418 D4 3.13238 0.00000 -0.00009 0.00006 -0.00003 3.13235 D5 -1.10730 0.00000 -0.00009 0.00006 -0.00003 -1.10734 D6 1.01071 0.00000 -0.00009 0.00007 -0.00002 1.01069 D7 1.01071 0.00000 -0.00009 0.00007 -0.00002 1.01069 D8 3.05421 0.00000 -0.00009 0.00006 -0.00003 3.05418 D9 -1.11096 0.00000 -0.00008 0.00007 -0.00001 -1.11098 D10 -1.90972 0.00000 -0.00008 0.00001 -0.00007 -1.90979 D11 1.22250 0.00000 -0.00007 -0.00001 -0.00009 1.22241 D12 0.20153 0.00000 -0.00008 0.00003 -0.00005 0.20148 D13 -2.94943 0.00000 -0.00007 0.00000 -0.00007 -2.94950 D14 2.26738 0.00000 -0.00008 0.00002 -0.00006 2.26733 D15 -0.88358 0.00000 -0.00007 0.00000 -0.00008 -0.88366 D16 -1.90972 0.00000 -0.00008 0.00001 -0.00007 -1.90979 D17 1.22250 0.00000 -0.00007 -0.00001 -0.00009 1.22241 D18 2.26738 0.00000 -0.00008 0.00002 -0.00006 2.26733 D19 -0.88358 0.00000 -0.00007 0.00000 -0.00008 -0.88366 D20 0.20153 0.00000 -0.00008 0.00003 -0.00005 0.20148 D21 -2.94943 0.00000 -0.00007 0.00000 -0.00007 -2.94950 D22 3.12784 0.00000 -0.00001 0.00001 0.00001 3.12785 D23 -0.01765 0.00000 0.00002 0.00002 0.00004 -0.01761 D24 -0.00408 0.00000 -0.00001 0.00004 0.00002 -0.00405 D25 3.13362 0.00000 0.00001 0.00004 0.00006 3.13368 D26 3.12784 0.00000 -0.00001 0.00001 0.00001 3.12785 D27 -0.01765 0.00000 0.00002 0.00002 0.00004 -0.01761 D28 -0.00408 0.00000 -0.00001 0.00004 0.00002 -0.00405 D29 3.13362 0.00000 0.00001 0.00004 0.00006 3.13368 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000190 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.078330D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0852 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0757 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7707 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3076 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.3909 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9502 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.446 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.8658 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3076 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.7707 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.3909 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.9502 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.8658 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.446 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.4254 -DE/DX = 0.0 ! ! A14 A(1,7,9) 116.0374 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.535 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8676 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8485 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2836 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.4254 -DE/DX = 0.0 ! ! A20 A(2,12,14) 116.0374 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.535 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8676 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8485 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2836 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -63.4437 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 53.6408 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 174.9936 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 179.4719 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -63.4437 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 57.9092 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 57.9092 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 174.9936 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -63.6536 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -109.419 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 70.0441 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 11.5469 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -168.99 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 129.9115 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -50.6254 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -109.419 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 70.0441 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 129.9115 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -50.6254 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 11.5469 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -168.99 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.212 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.0111 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.2335 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.5434 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.212 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -1.0111 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2335 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.5434 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722185 0.418982 -0.111952 2 6 0 0.119875 -0.821437 -0.525675 3 1 0 -0.208043 1.315436 -0.441240 4 1 0 -0.780320 0.445601 0.971384 5 1 0 0.170117 -0.853330 -1.609264 6 1 0 1.129210 -0.699924 -0.147679 7 6 0 -2.112618 0.392306 -0.699882 8 6 0 -2.533625 1.198037 -1.651981 9 1 0 -2.779964 -0.350821 -0.300512 10 1 0 -3.528933 1.134771 -2.048988 11 1 0 -1.900883 1.958207 -2.072606 12 6 0 -0.461447 -2.112264 -0.000785 13 6 0 0.079674 -2.837736 0.955154 14 1 0 -1.384606 -2.431893 -0.451007 15 1 0 -0.376178 -3.744118 1.305764 16 1 0 1.004421 -2.557212 1.425575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555272 0.000000 3 H 1.084621 2.163536 0.000000 4 H 1.085222 2.157990 1.754885 0.000000 5 H 2.157990 1.085222 2.492154 3.041430 0.000000 6 H 2.163536 1.084621 2.436411 2.492154 1.754885 7 C 1.509860 2.547066 2.132245 2.137987 2.754898 8 C 2.501986 3.519645 2.624502 3.243807 3.394135 9 H 2.205132 2.946395 3.067735 2.500117 3.266240 10 H 3.484580 4.411467 3.694023 4.141555 4.222426 11 H 2.757301 3.768671 2.437256 3.579039 3.522566 12 C 2.547066 1.509860 3.465161 2.754898 2.137987 13 C 3.519645 2.501986 4.391075 3.394135 3.243807 14 H 2.946395 2.205132 3.927705 3.266240 2.500117 15 H 4.411467 3.484580 5.355313 4.222426 4.141555 16 H 3.768671 2.757301 4.466818 3.522566 3.579039 6 7 8 9 10 6 H 0.000000 7 C 3.465161 0.000000 8 C 4.391075 1.316413 0.000000 9 H 3.927705 1.075679 2.070293 0.000000 10 H 5.355313 2.092198 1.073432 2.413526 0.000000 11 H 4.466818 2.093144 1.074778 3.040512 1.824597 12 C 2.132245 3.080255 4.240101 2.927121 4.914045 13 C 2.624502 4.240101 5.469364 3.992364 6.150425 14 H 3.067735 2.927121 3.992364 2.510086 4.457889 15 H 3.694023 4.914045 6.150425 4.457889 6.708039 16 H 2.437256 4.788857 6.007579 4.708408 6.801075 11 12 13 14 15 11 H 0.000000 12 C 4.788857 0.000000 13 C 6.007579 1.316413 0.000000 14 H 4.708408 1.075679 2.070293 0.000000 15 H 6.801075 2.092198 1.073432 2.413526 0.000000 16 H 6.408359 2.093144 1.074778 3.040512 1.824597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482938 0.609499 0.747608 2 6 0 0.482938 -0.609499 0.747608 3 1 0 -0.336521 1.170802 1.664070 4 1 0 -1.502158 0.236841 0.742860 5 1 0 1.502158 -0.236841 0.742860 6 1 0 0.336521 -1.170802 1.664070 7 6 0 -0.263098 1.517489 -0.438520 8 6 0 0.263098 2.721997 -0.366265 9 1 0 -0.557985 1.124182 -1.395305 10 1 0 0.412238 3.328589 -1.239224 11 1 0 0.564051 3.154142 0.570658 12 6 0 0.263098 -1.517489 -0.438520 13 6 0 -0.263098 -2.721997 -0.366265 14 1 0 0.557985 -1.124182 -1.395305 15 1 0 -0.412238 -3.328589 -1.239224 16 1 0 -0.564051 -3.154142 0.570658 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9367903 1.6563210 1.5526797 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77537 -0.73716 -0.65879 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56499 -0.55840 -0.53462 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18928 0.28325 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34623 0.36225 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45087 0.49785 0.52814 Alpha virt. eigenvalues -- 0.58398 0.61657 0.85084 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02239 1.03408 Alpha virt. eigenvalues -- 1.09214 1.09386 1.11379 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20943 1.28289 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39427 1.41409 1.43200 Alpha virt. eigenvalues -- 1.43666 1.45673 1.63143 1.64854 1.67813 Alpha virt. eigenvalues -- 1.72744 1.76912 1.99123 2.09022 2.35749 Alpha virt. eigenvalues -- 2.49758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452924 0.249686 0.391615 0.382232 -0.048028 -0.039395 2 C 0.249686 5.452924 -0.039395 -0.048028 0.382232 0.391615 3 H 0.391615 -0.039395 0.496410 -0.022051 -0.000592 -0.002239 4 H 0.382232 -0.048028 -0.022051 0.503032 0.003401 -0.000592 5 H -0.048028 0.382232 -0.000592 0.003401 0.503032 -0.022051 6 H -0.039395 0.391615 -0.002239 -0.000592 -0.022051 0.496410 7 C 0.269569 -0.089707 -0.050739 -0.046030 -0.000136 0.003776 8 C -0.081033 0.000615 0.001129 0.001477 0.001359 -0.000035 9 H -0.038320 -0.000600 0.002159 -0.000702 0.000241 -0.000032 10 H 0.002588 -0.000067 0.000060 -0.000060 -0.000012 0.000001 11 H -0.001878 0.000052 0.002309 0.000056 0.000085 -0.000002 12 C -0.089707 0.269569 0.003776 -0.000136 -0.046030 -0.050739 13 C 0.000615 -0.081033 -0.000035 0.001359 0.001477 0.001129 14 H -0.000600 -0.038320 -0.000032 0.000241 -0.000702 0.002159 15 H -0.000067 0.002588 0.000001 -0.000012 -0.000060 0.000060 16 H 0.000052 -0.001878 -0.000002 0.000085 0.000056 0.002309 7 8 9 10 11 12 1 C 0.269569 -0.081033 -0.038320 0.002588 -0.001878 -0.089707 2 C -0.089707 0.000615 -0.000600 -0.000067 0.000052 0.269569 3 H -0.050739 0.001129 0.002159 0.000060 0.002309 0.003776 4 H -0.046030 0.001477 -0.000702 -0.000060 0.000056 -0.000136 5 H -0.000136 0.001359 0.000241 -0.000012 0.000085 -0.046030 6 H 0.003776 -0.000035 -0.000032 0.000001 -0.000002 -0.050739 7 C 5.292915 0.541310 0.398317 -0.051308 -0.054866 0.000237 8 C 0.541310 5.196565 -0.041780 0.396484 0.399741 0.000114 9 H 0.398317 -0.041780 0.454055 -0.001997 0.002280 0.001726 10 H -0.051308 0.396484 -0.001997 0.466162 -0.021692 0.000002 11 H -0.054866 0.399741 0.002280 -0.021692 0.469887 0.000000 12 C 0.000237 0.000114 0.001726 0.000002 0.000000 5.292915 13 C 0.000114 0.000000 0.000110 0.000000 0.000000 0.541310 14 H 0.001726 0.000110 0.000275 -0.000002 0.000000 0.398317 15 H 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.051308 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054866 13 14 15 16 1 C 0.000615 -0.000600 -0.000067 0.000052 2 C -0.081033 -0.038320 0.002588 -0.001878 3 H -0.000035 -0.000032 0.000001 -0.000002 4 H 0.001359 0.000241 -0.000012 0.000085 5 H 0.001477 -0.000702 -0.000060 0.000056 6 H 0.001129 0.002159 0.000060 0.002309 7 C 0.000114 0.001726 0.000002 0.000000 8 C 0.000000 0.000110 0.000000 0.000000 9 H 0.000110 0.000275 -0.000002 0.000000 10 H 0.000000 -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541310 0.398317 -0.051308 -0.054866 13 C 5.196565 -0.041780 0.396484 0.399741 14 H -0.041780 0.454055 -0.001997 0.002280 15 H 0.396484 -0.001997 0.466162 -0.021692 16 H 0.399741 0.002280 -0.021692 0.469887 Mulliken charges: 1 1 C -0.450253 2 C -0.450253 3 H 0.217625 4 H 0.225728 5 H 0.225728 6 H 0.217625 7 C -0.215182 8 C -0.416055 9 H 0.224268 10 H 0.209842 11 H 0.204028 12 C -0.215182 13 C -0.416055 14 H 0.224268 15 H 0.209842 16 H 0.204028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006901 2 C -0.006901 7 C 0.009086 8 C -0.002185 12 C 0.009086 13 C -0.002185 Electronic spatial extent (au): = 815.8633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4173 YY= -38.9459 ZZ= -36.5659 XY= 2.2410 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4410 YY= 0.0305 ZZ= 2.4105 XY= 2.2410 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6800 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3295 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5248 XYZ= 0.7055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6703 YYYY= -857.4450 ZZZZ= -147.2974 XXXY= -8.5680 XXXZ= 0.0000 YYYX= 27.5331 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.7478 XXZZ= -42.6734 YYZZ= -156.4017 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8157 N-N= 2.164672025130D+02 E-N=-9.711214909508D+02 KE= 2.312815650718D+02 Symmetry A KE= 1.167041073240D+02 Symmetry B KE= 1.145774577479D+02 1\1\GINC-DYN1211-52\FOpt\RHF\3-21G\C6H10\TC1309\03-Feb-2014\0\\# opt h f/3-21g geom=connectivity\\Title Card Required\\0,1\C,-0.7221846553,0. 418981546,-0.1119523953\C,0.1198752374,-0.8214372321,-0.5256745113\H,- 0.2080430427,1.3154359033,-0.4412398729\H,-0.7803199473,0.4456005477,0 .9713842779\H,0.1701174608,-0.8533302844,-1.60926354\H,1.1292096551,-0 .6999237834,-0.1476787833\C,-2.1126179181,0.3923056432,-0.6998819579\C ,-2.5336249728,1.1980365118,-1.6519812218\H,-2.7799640476,-0.350821498 4,-0.3005120556\H,-3.5289333013,1.1347711069,-2.0489876435\H,-1.900882 63,1.9582072725,-2.0726063272\C,-0.4614469527,-2.1122638908,-0.0007854 932\C,0.0796736786,-2.8377363559,0.9551540163\H,-1.3846063742,-2.43189 28504,-0.4510066995\H,-0.3761775916,-3.7441178133,1.3057642731\H,1.004 4212461,-2.5572116574,1.4255748566\\Version=EM64M-G09RevD.01\State=1-A \HF=-231.6915304\RMSD=8.089e-09\RMSF=1.646e-06\Dipole=0.0418825,0.0279 854,0.0013391\Quadrupole=0.7445426,-0.4076713,-0.3368713,1.5172174,1.0 573379,-1.480527\PG=C02 [X(C6H10)]\\@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 1 minutes 21.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 13:31:39 2014.