Entering Link 1 = C:\G09W\l1.exe PID= 3900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=H:\Desktop\1.PhysComp\Day 5\hexadiene_gauche4_321G.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=3/1; 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; ---------------------- hexadiene_gauche4_321G ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.41345 0.72767 1.8773 C 2.05159 1.7177 1.09001 H 3.30775 0.81703 2.47041 H 2.62371 2.62303 1.01936 H 1.16857 1.66369 0.48 C 1.66297 -0.57136 2.03351 H 2.24539 -1.38811 1.6202 H 0.73279 -0.51814 1.47371 C 1.32483 -0.87344 3.51656 H 0.72187 -1.77704 3.55359 H 0.72622 -0.06567 3.92435 C 2.56568 -1.06794 4.35177 C 2.67109 -1.90357 5.36249 H 3.40969 -0.46109 4.07081 H 3.58146 -2.00322 5.92216 H 1.84983 -2.52201 5.67523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3156 estimate D2E/DX2 ! ! R2 R(1,3) 1.0768 estimate D2E/DX2 ! ! R3 R(1,6) 1.5083 estimate D2E/DX2 ! ! R4 R(2,4) 1.0733 estimate D2E/DX2 ! ! R5 R(2,5) 1.0746 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.0869 estimate D2E/DX2 ! ! R8 R(6,9) 1.5508 estimate D2E/DX2 ! ! R9 R(9,10) 1.0869 estimate D2E/DX2 ! ! R10 R(9,11) 1.0849 estimate D2E/DX2 ! ! R11 R(9,12) 1.5083 estimate D2E/DX2 ! ! R12 R(12,13) 1.3156 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7082 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.9735 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.3182 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8383 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8625 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.2989 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.9853 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.2865 estimate D2E/DX2 ! ! A9 A(1,6,9) 112.0414 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.4616 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.5551 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3886 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3886 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.5551 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.0414 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.4616 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.2865 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9853 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.9735 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.3182 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7082 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8383 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8625 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2989 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.1059 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.714 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 179.8548 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -0.3254 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 112.144 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -5.6013 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -125.75 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -67.8938 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 174.3609 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 54.2122 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 175.7094 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 58.7312 estimate D2E/DX2 ! ! D13 D(1,6,9,12) -63.62 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -61.9394 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -178.9175 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.7312 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 55.0387 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -61.9394 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 175.7094 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -145.48 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 34.4822 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -25.3313 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 154.6309 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 92.414 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -87.6238 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.8548 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.3254 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1059 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.714 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 2.413455 0.727667 1.877296 2 6 0 2.051589 1.717697 1.090005 3 1 0 3.307754 0.817028 2.470415 4 1 0 2.623709 2.623031 1.019356 5 1 0 1.168569 1.663687 0.480005 6 6 0 1.662967 -0.571364 2.033508 7 1 0 2.245390 -1.388110 1.620203 8 1 0 0.732787 -0.518144 1.473715 9 6 0 1.324831 -0.873436 3.516563 10 1 0 0.721866 -1.777038 3.553593 11 1 0 0.726221 -0.065667 3.924349 12 6 0 2.565682 -1.067940 4.351771 13 6 0 2.671091 -1.903569 5.362487 14 1 0 3.409687 -0.461094 4.070812 15 1 0 3.581464 -2.003217 5.922159 16 1 0 1.849831 -2.522008 5.675230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315649 0.000000 3 H 1.076822 2.072362 0.000000 4 H 2.091094 1.073286 2.415602 0.000000 5 H 2.092438 1.074589 3.042150 1.824465 0.000000 6 C 1.508348 2.506197 2.196325 3.486501 2.766451 7 H 2.137956 3.156692 2.591160 4.073499 3.431190 8 H 2.130626 2.624015 3.067010 3.694456 2.436750 9 C 2.536894 3.623580 2.807860 4.488698 3.960063 10 H 3.456152 4.477789 3.819590 5.422174 4.635200 11 H 2.768855 3.601457 3.091502 4.389594 3.879413 12 C 3.061112 4.320090 2.764648 4.973090 4.940070 13 C 4.374509 5.634842 4.021327 6.273367 6.230692 14 H 2.686474 3.934052 2.050673 4.409192 4.736159 15 H 5.018255 6.287720 4.465785 6.808593 6.991802 16 H 5.030145 6.248206 4.852375 6.981939 6.706305 6 7 8 9 10 6 C 0.000000 7 H 1.084948 0.000000 8 H 1.086938 1.751077 0.000000 9 C 1.550818 2.169908 2.156381 0.000000 10 H 2.156381 2.492064 2.431219 1.086938 0.000000 11 H 2.169908 3.060362 2.492064 1.084948 1.751077 12 C 2.536894 2.768855 3.456152 1.508348 2.130626 13 C 3.724673 3.801526 4.560589 2.506197 2.662252 14 H 2.685852 2.867130 3.730143 2.196325 3.037040 15 H 4.566448 4.546457 5.487172 3.486501 3.720022 16 H 4.135465 4.229117 4.787064 2.766451 2.515676 11 12 13 14 15 11 H 0.000000 12 C 2.137956 0.000000 13 C 3.037868 1.315649 0.000000 14 H 2.716395 1.076822 2.072362 0.000000 15 H 3.987199 2.091094 1.073286 2.415603 0.000000 16 H 3.218958 2.092438 1.074589 3.042150 1.824465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533874 -0.439957 0.156272 2 6 0 -2.792342 -0.393037 -0.224501 3 1 0 -1.046891 -1.393226 0.273200 4 1 0 -3.356318 -1.283568 -0.426557 5 1 0 -3.313358 0.538685 -0.347704 6 6 0 -0.675594 0.763816 0.455272 7 1 0 -0.443288 0.799734 1.514449 8 1 0 -1.227706 1.667829 0.211619 9 6 0 0.640570 0.758366 -0.364923 10 1 0 1.174487 1.683266 -0.162618 11 1 0 0.408072 0.741758 -1.424537 12 6 0 1.522482 -0.413361 -0.012217 13 6 0 2.837766 -0.388574 0.006399 14 1 0 1.002258 -1.322238 0.238493 15 1 0 3.416710 -1.253694 0.267805 16 1 0 3.391989 0.497932 -0.241965 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9203056 1.5902816 1.4685515 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7464711669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688280453 A.U. after 11 cycles Convg = 0.9659D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17296 -11.17217 -11.16882 -11.16813 -11.15829 Alpha occ. eigenvalues -- -11.15682 -1.10110 -1.05206 -0.97865 -0.86430 Alpha occ. eigenvalues -- -0.77993 -0.73949 -0.64999 -0.64271 -0.61327 Alpha occ. eigenvalues -- -0.57969 -0.55847 -0.52749 -0.51347 -0.47411 Alpha occ. eigenvalues -- -0.45874 -0.36740 -0.35703 Alpha virt. eigenvalues -- 0.17955 0.19631 0.27207 0.29690 0.31018 Alpha virt. eigenvalues -- 0.32415 0.33380 0.33708 0.35477 0.37983 Alpha virt. eigenvalues -- 0.38551 0.43537 0.44482 0.49510 0.55693 Alpha virt. eigenvalues -- 0.57627 0.61325 0.83842 0.93228 0.93815 Alpha virt. eigenvalues -- 0.96314 0.98887 1.00372 1.02024 1.03795 Alpha virt. eigenvalues -- 1.08520 1.10819 1.12027 1.12320 1.13376 Alpha virt. eigenvalues -- 1.19976 1.20394 1.26128 1.31238 1.33557 Alpha virt. eigenvalues -- 1.35212 1.37524 1.38482 1.42586 1.43662 Alpha virt. eigenvalues -- 1.44599 1.48925 1.61215 1.67203 1.69233 Alpha virt. eigenvalues -- 1.75149 1.75772 2.00031 2.08445 2.30133 Alpha virt. eigenvalues -- 2.50777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297061 0.549001 0.396229 -0.052253 -0.055038 0.264137 2 C 0.549001 5.185573 -0.040479 0.397071 0.399836 -0.076216 3 H 0.396229 -0.040479 0.455820 -0.001840 0.002261 -0.039818 4 H -0.052253 0.397071 -0.001840 0.465463 -0.021526 0.002599 5 H -0.055038 0.399836 0.002261 -0.021526 0.469007 -0.001755 6 C 0.264137 -0.076216 -0.039818 0.002599 -0.001755 5.447527 7 H -0.048531 0.000180 0.000191 -0.000065 0.000092 0.383037 8 H -0.051592 0.001395 0.002124 0.000068 0.002289 0.394730 9 C -0.089641 0.001145 -0.002130 -0.000075 0.000022 0.255865 10 H 0.003821 -0.000030 -0.000021 0.000001 -0.000002 -0.038888 11 H -0.000128 0.000607 0.000352 -0.000008 0.000028 -0.044517 12 C -0.001366 0.000180 0.000783 0.000003 -0.000001 -0.083926 13 C 0.000121 -0.000002 0.000067 0.000000 0.000000 0.001895 14 H 0.001113 0.000111 0.003362 -0.000005 0.000001 -0.004243 15 H 0.000003 0.000000 -0.000004 0.000000 0.000000 -0.000072 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C -0.048531 -0.051592 -0.089641 0.003821 -0.000128 -0.001366 2 C 0.000180 0.001395 0.001145 -0.000030 0.000607 0.000180 3 H 0.000191 0.002124 -0.002130 -0.000021 0.000352 0.000783 4 H -0.000065 0.000068 -0.000075 0.000001 -0.000008 0.000003 5 H 0.000092 0.002289 0.000022 -0.000002 0.000028 -0.000001 6 C 0.383037 0.394730 0.255865 -0.038888 -0.044517 -0.083926 7 H 0.501174 -0.022181 -0.046299 -0.000787 0.003130 -0.000129 8 H -0.022181 0.492511 -0.039425 -0.002334 -0.000873 0.003694 9 C -0.046299 -0.039425 5.459919 0.392196 0.381744 0.256902 10 H -0.000787 -0.002334 0.392196 0.493555 -0.022146 -0.051389 11 H 0.003130 -0.000873 0.381744 -0.022146 0.495675 -0.048320 12 C -0.000129 0.003694 0.256902 -0.051389 -0.048320 5.297906 13 C 0.000186 -0.000034 -0.077340 0.000559 -0.001232 0.550861 14 H 0.000676 0.000024 -0.040046 0.002097 0.001129 0.397130 15 H -0.000004 0.000000 0.002551 0.000051 -0.000063 -0.051784 16 H 0.000010 0.000000 -0.001467 0.001839 0.000213 -0.055735 13 14 15 16 1 C 0.000121 0.001113 0.000003 0.000000 2 C -0.000002 0.000111 0.000000 0.000000 3 H 0.000067 0.003362 -0.000004 0.000000 4 H 0.000000 -0.000005 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C 0.001895 -0.004243 -0.000072 0.000001 7 H 0.000186 0.000676 -0.000004 0.000010 8 H -0.000034 0.000024 0.000000 0.000000 9 C -0.077340 -0.040046 0.002551 -0.001467 10 H 0.000559 0.002097 0.000051 0.001839 11 H -0.001232 0.001129 -0.000063 0.000213 12 C 0.550861 0.397130 -0.051784 -0.055735 13 C 5.188857 -0.040338 0.397266 0.400520 14 H -0.040338 0.454403 -0.001852 0.002253 15 H 0.397266 -0.001852 0.465457 -0.021577 16 H 0.400520 0.002253 -0.021577 0.469632 Mulliken atomic charges: 1 1 C -0.212938 2 C -0.418372 3 H 0.223100 4 H 0.210566 5 H 0.204785 6 C -0.460356 7 H 0.229320 8 H 0.219603 9 C -0.453920 10 H 0.221478 11 H 0.234409 12 C -0.214810 13 C -0.421387 14 H 0.224183 15 H 0.210028 16 H 0.204311 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010162 2 C -0.003021 6 C -0.011433 9 C 0.001967 12 C 0.009373 13 C -0.007049 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 843.1490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0243 Y= 0.2140 Z= 0.0107 Tot= 0.2156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2867 YY= -36.7117 ZZ= -41.8818 XY= 0.0182 XZ= 0.8803 YZ= -0.7374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6734 YY= 2.2484 ZZ= -2.9217 XY= 0.0182 XZ= 0.8803 YZ= -0.7374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4733 YYY= -1.2935 ZZZ= 0.3225 XYY= -0.4901 XXY= 0.6655 XXZ= -3.7918 XZZ= -0.2199 YZZ= 1.7778 YYZ= 0.6171 XYZ= -2.2973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.0576 YYYY= -149.6864 ZZZZ= -75.4716 XXXY= -0.8351 XXXZ= 16.4832 YYYX= 0.7407 YYYZ= -1.7103 ZZZX= -0.7293 ZZZY= -0.5252 XXYY= -166.3926 XXZZ= -189.2354 YYZZ= -40.8778 XXYZ= -3.2404 YYXZ= 3.9498 ZZXY= 0.1083 N-N= 2.157464711669D+02 E-N=-9.696545796838D+02 KE= 2.312952753405D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001826271 0.000063965 0.000096634 2 6 -0.000317029 0.000279945 0.000066946 3 1 -0.000669300 0.002237446 -0.003082895 4 1 0.000103384 0.000020589 -0.000017541 5 1 -0.000168930 0.000108599 0.000164548 6 6 -0.006645420 0.003118825 -0.000898058 7 1 0.001263185 -0.001064754 0.001767609 8 1 0.001916896 -0.000336084 -0.000490094 9 6 -0.001081160 -0.005508482 -0.002037877 10 1 -0.000086520 0.001636338 0.001418670 11 1 0.000724044 0.002182937 -0.001805053 12 6 0.003086211 -0.000002290 0.000932894 13 6 0.000401966 -0.000322317 -0.000122639 14 1 -0.000376818 -0.002099498 0.004031246 15 1 -0.000075609 0.000359904 0.000285103 16 1 0.000098829 -0.000675124 -0.000309494 ------------------------------------------------------------------- Cartesian Forces: Max 0.006645420 RMS 0.001850173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009898063 RMS 0.002391198 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 0.00656 0.00656 0.01724 0.01724 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04123 Eigenvalues --- 0.04123 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27582 0.31517 0.31517 Eigenvalues --- 0.35169 0.35169 0.35403 0.35403 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63028 0.63028 RFO step: Lambda=-3.80178118D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15409470 RMS(Int)= 0.00483692 Iteration 2 RMS(Cart)= 0.00812533 RMS(Int)= 0.00011417 Iteration 3 RMS(Cart)= 0.00001789 RMS(Int)= 0.00011386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48622 0.00029 0.00000 0.00045 0.00045 2.48667 R2 2.03490 -0.00207 0.00000 -0.00563 -0.00563 2.02927 R3 2.85037 0.00301 0.00000 0.00943 0.00943 2.85979 R4 2.02822 0.00007 0.00000 0.00020 0.00020 2.02841 R5 2.03068 0.00004 0.00000 0.00011 0.00011 2.03079 R6 2.05025 0.00081 0.00000 0.00225 0.00225 2.05251 R7 2.05402 -0.00140 0.00000 -0.00395 -0.00395 2.05006 R8 2.93062 0.00256 0.00000 0.00917 0.00917 2.93979 R9 2.05402 -0.00126 0.00000 -0.00356 -0.00356 2.05046 R10 2.05025 0.00055 0.00000 0.00153 0.00153 2.05178 R11 2.85037 0.00560 0.00000 0.01755 0.01755 2.86792 R12 2.48622 0.00033 0.00000 0.00051 0.00051 2.48673 R13 2.03490 -0.00253 0.00000 -0.00688 -0.00688 2.02802 R14 2.02822 0.00005 0.00000 0.00014 0.00014 2.02835 R15 2.03068 0.00022 0.00000 0.00060 0.00060 2.03128 A1 2.08930 -0.00211 0.00000 -0.01460 -0.01461 2.07469 A2 2.18120 -0.00207 0.00000 -0.00924 -0.00925 2.17195 A3 2.01268 0.00418 0.00000 0.02385 0.02384 2.03652 A4 2.12648 -0.00007 0.00000 -0.00044 -0.00044 2.12604 A5 2.12690 0.00005 0.00000 0.00029 0.00029 2.12719 A6 2.02980 0.00003 0.00000 0.00016 0.00016 2.02996 A7 1.91961 -0.00087 0.00000 0.00634 0.00635 1.92595 A8 1.90741 -0.00371 0.00000 -0.02241 -0.02239 1.88502 A9 1.95549 0.00784 0.00000 0.03748 0.03747 1.99296 A10 1.87556 0.00127 0.00000 -0.00248 -0.00258 1.87298 A11 1.91210 -0.00369 0.00000 -0.01725 -0.01752 1.89458 A12 1.89174 -0.00109 0.00000 -0.00347 -0.00335 1.88839 A13 1.89174 -0.00157 0.00000 -0.00445 -0.00439 1.88735 A14 1.91210 -0.00471 0.00000 -0.02424 -0.02457 1.88753 A15 1.95549 0.00990 0.00000 0.04760 0.04759 2.00308 A16 1.87556 0.00154 0.00000 -0.00440 -0.00460 1.87096 A17 1.90741 -0.00423 0.00000 -0.02210 -0.02214 1.88527 A18 1.91961 -0.00126 0.00000 0.00533 0.00544 1.92505 A19 2.18120 -0.00193 0.00000 -0.00863 -0.00865 2.17255 A20 2.01268 0.00465 0.00000 0.02682 0.02680 2.03948 A21 2.08930 -0.00272 0.00000 -0.01819 -0.01821 2.07109 A22 2.12648 -0.00013 0.00000 -0.00080 -0.00081 2.12567 A23 2.12690 0.00016 0.00000 0.00100 0.00100 2.12790 A24 2.02980 -0.00003 0.00000 -0.00018 -0.00019 2.02961 D1 -0.00185 -0.00004 0.00000 -0.00307 -0.00301 -0.00486 D2 3.13660 0.00013 0.00000 0.00165 0.00170 3.13830 D3 3.13906 0.00015 0.00000 0.00597 0.00591 -3.13821 D4 -0.00568 0.00032 0.00000 0.01068 0.01063 0.00495 D5 1.95728 0.00009 0.00000 0.04493 0.04476 2.00204 D6 -0.09776 0.00127 0.00000 0.05756 0.05743 -0.04033 D7 -2.19475 0.00011 0.00000 0.05298 0.05316 -2.14159 D8 -1.18497 0.00027 0.00000 0.05359 0.05350 -1.13147 D9 3.04317 0.00145 0.00000 0.06622 0.06617 3.10934 D10 0.94618 0.00029 0.00000 0.06165 0.06190 1.00808 D11 3.06671 -0.00216 0.00000 -0.17452 -0.17443 2.89228 D12 1.02505 -0.00050 0.00000 -0.15330 -0.15338 0.87168 D13 -1.11038 -0.00228 0.00000 -0.17524 -0.17502 -1.28539 D14 -1.08105 -0.00057 0.00000 -0.15323 -0.15330 -1.23434 D15 -3.12270 0.00110 0.00000 -0.13201 -0.13225 3.02824 D16 1.02505 -0.00068 0.00000 -0.15395 -0.15388 0.87117 D17 0.96061 -0.00171 0.00000 -0.16772 -0.16771 0.79290 D18 -1.08105 -0.00005 0.00000 -0.14650 -0.14666 -1.22770 D19 3.06671 -0.00183 0.00000 -0.16844 -0.16830 2.89841 D20 -2.53911 0.00011 0.00000 0.06976 0.06997 -2.46914 D21 0.60183 0.00038 0.00000 0.08275 0.08308 0.68491 D22 -0.44211 0.00164 0.00000 0.07979 0.07963 -0.36248 D23 2.69882 0.00191 0.00000 0.09278 0.09275 2.79156 D24 1.61293 0.00026 0.00000 0.06442 0.06418 1.67711 D25 -1.52932 0.00053 0.00000 0.07741 0.07730 -1.45203 D26 3.13906 0.00054 0.00000 0.01782 0.01772 -3.12640 D27 -0.00568 0.00075 0.00000 0.02382 0.02373 0.01805 D28 -0.00185 0.00025 0.00000 0.00428 0.00437 0.00253 D29 3.13660 0.00047 0.00000 0.01029 0.01038 -3.13621 Item Value Threshold Converged? Maximum Force 0.009898 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.400688 0.001800 NO RMS Displacement 0.154442 0.001200 NO Predicted change in Energy=-2.455187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.414138 0.803846 1.808396 2 6 0 1.947043 1.728031 0.996446 3 1 0 3.333713 0.989461 2.330958 4 1 0 2.457352 2.660490 0.847207 5 1 0 1.033358 1.591916 0.447339 6 6 0 1.747105 -0.531082 2.059837 7 1 0 2.372209 -1.340498 1.694061 8 1 0 0.822392 -0.555886 1.493105 9 6 0 1.408798 -0.803262 3.553684 10 1 0 0.721971 -1.642152 3.597040 11 1 0 0.883086 0.062599 3.944559 12 6 0 2.605808 -1.130969 4.427182 13 6 0 2.601928 -2.027560 5.390384 14 1 0 3.506746 -0.577939 4.242297 15 1 0 3.470978 -2.215252 5.991734 16 1 0 1.730267 -2.614221 5.617240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315887 0.000000 3 H 1.073845 2.061374 0.000000 4 H 2.091143 1.073390 2.400388 0.000000 5 H 2.092864 1.074646 3.033579 1.824692 0.000000 6 C 1.513337 2.504868 2.214246 3.487270 2.759837 7 H 2.147799 3.175421 2.599776 4.090515 3.456282 8 H 2.117058 2.593797 3.065425 3.665426 2.398163 9 C 2.576729 3.638216 2.900726 4.519077 3.940458 10 H 3.470675 4.429675 3.917850 5.393130 4.525127 11 H 2.730707 3.549231 3.077069 4.338311 3.819940 12 C 3.261639 4.514178 3.069238 5.216648 5.072065 13 C 4.569766 5.817218 4.358671 6.529867 6.324137 14 H 3.004496 4.276180 2.477882 4.807835 5.022710 15 H 5.266135 6.544063 4.867269 7.160060 7.153798 16 H 5.163154 6.344595 5.133928 7.148737 6.701130 6 7 8 9 10 6 C 0.000000 7 H 1.086141 0.000000 8 H 1.084848 1.748694 0.000000 9 C 1.555671 2.162170 2.156630 0.000000 10 H 2.156008 2.536851 2.369937 1.085057 0.000000 11 H 2.156655 3.041530 2.528998 1.085758 1.747255 12 C 2.588737 2.751076 3.481393 1.517638 2.121152 13 C 3.750028 3.766647 4.530050 2.509170 2.626568 14 H 2.803866 2.891743 3.842434 2.219537 3.050226 15 H 4.611722 4.521336 5.477788 3.491474 3.690534 16 H 4.122484 4.174422 4.697816 2.764269 2.458209 11 12 13 14 15 11 H 0.000000 12 C 2.150650 0.000000 13 C 3.068157 1.315921 0.000000 14 H 2.717080 1.073180 2.058689 0.000000 15 H 4.009577 2.090936 1.073358 2.396373 0.000000 16 H 3.268171 2.093525 1.074908 3.031962 1.824690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633556 -0.458881 0.143173 2 6 0 -2.882583 -0.274558 -0.227658 3 1 0 -1.257895 -1.462001 0.219145 4 1 0 -3.531377 -1.097681 -0.459395 5 1 0 -3.309120 0.707791 -0.316657 6 6 0 -0.669493 0.655722 0.487310 7 1 0 -0.393493 0.605829 1.536613 8 1 0 -1.179943 1.600342 0.332299 9 6 0 0.630732 0.660254 -0.366800 10 1 0 1.122773 1.617305 -0.227888 11 1 0 0.348307 0.593339 -1.413045 12 6 0 1.623965 -0.433137 -0.018648 13 6 0 2.930225 -0.274937 -0.001172 14 1 0 1.219180 -1.398840 0.216474 15 1 0 3.594572 -1.083196 0.238531 16 1 0 3.391256 0.670332 -0.223307 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3860500 1.4810690 1.3990071 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8071131135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689199944 A.U. after 13 cycles Convg = 0.1696D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736224 -0.002336791 0.002343821 2 6 -0.001356554 0.000266470 0.000053696 3 1 0.001674293 -0.000735745 0.001468171 4 1 0.000026192 -0.000104749 -0.000025437 5 1 -0.000012470 0.000075502 -0.000120954 6 6 -0.000914032 -0.000611058 -0.000391203 7 1 0.001155764 0.000736747 -0.000076261 8 1 -0.000079544 -0.001281121 0.000065401 9 6 -0.000946832 -0.001082787 -0.000087940 10 1 -0.001028606 0.000708208 0.000161944 11 1 0.001388394 0.000773547 0.000910166 12 6 -0.000794561 0.002301140 -0.002783820 13 6 -0.000917895 -0.001538286 -0.000675251 14 1 0.001058701 0.002746352 -0.000909597 15 1 -0.000058287 0.000148653 -0.000022353 16 1 0.000069213 -0.000066084 0.000089620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783820 RMS 0.001096710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007421501 RMS 0.001817371 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= -9.19D-04 DEPred=-2.46D-03 R= 3.75D-01 Trust test= 3.75D-01 RLast= 5.41D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00559 0.00660 0.01695 0.01705 Eigenvalues --- 0.03186 0.03205 0.03205 0.03205 0.03871 Eigenvalues --- 0.04050 0.05390 0.05527 0.09544 0.09629 Eigenvalues --- 0.13006 0.13261 0.15932 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.21606 0.22000 Eigenvalues --- 0.22009 0.26077 0.28864 0.31508 0.33491 Eigenvalues --- 0.35116 0.35169 0.35389 0.35404 0.36381 Eigenvalues --- 0.36655 0.36656 0.36817 0.36818 0.37641 Eigenvalues --- 0.63028 0.63038 RFO step: Lambda=-5.84764531D-04 EMin= 3.49549430D-03 Quartic linear search produced a step of -0.34046. Iteration 1 RMS(Cart)= 0.07182095 RMS(Int)= 0.00165963 Iteration 2 RMS(Cart)= 0.00278007 RMS(Int)= 0.00004626 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00004624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48667 0.00070 -0.00015 0.00096 0.00080 2.48747 R2 2.02927 0.00202 0.00192 0.00075 0.00267 2.03194 R3 2.85979 -0.00265 -0.00321 -0.00067 -0.00388 2.85591 R4 2.02841 -0.00008 -0.00007 -0.00003 -0.00010 2.02831 R5 2.03079 0.00006 -0.00004 0.00017 0.00013 2.03092 R6 2.05251 0.00014 -0.00077 0.00141 0.00064 2.05315 R7 2.05006 0.00006 0.00135 -0.00190 -0.00056 2.04951 R8 2.93979 -0.00362 -0.00312 -0.00387 -0.00699 2.93280 R9 2.05046 0.00011 0.00121 -0.00161 -0.00040 2.05006 R10 2.05178 0.00027 -0.00052 0.00128 0.00076 2.05255 R11 2.86792 -0.00376 -0.00598 0.00118 -0.00479 2.86313 R12 2.48673 0.00055 -0.00018 0.00083 0.00066 2.48739 R13 2.02802 0.00246 0.00234 0.00090 0.00324 2.03126 R14 2.02835 -0.00009 -0.00005 -0.00008 -0.00013 2.02823 R15 2.03128 0.00000 -0.00020 0.00031 0.00010 2.03138 A1 2.07469 0.00147 0.00497 -0.00172 0.00325 2.07794 A2 2.17195 -0.00053 0.00315 -0.00627 -0.00313 2.16882 A3 2.03652 -0.00094 -0.00812 0.00802 -0.00010 2.03642 A4 2.12604 -0.00012 0.00015 -0.00073 -0.00057 2.12546 A5 2.12719 0.00018 -0.00010 0.00088 0.00078 2.12797 A6 2.02996 -0.00006 -0.00005 -0.00015 -0.00020 2.02975 A7 1.92595 0.00048 -0.00216 -0.00690 -0.00920 1.91676 A8 1.88502 0.00351 0.00762 0.00803 0.01572 1.90074 A9 1.99296 -0.00674 -0.01276 -0.00282 -0.01565 1.97731 A10 1.87298 -0.00085 0.00088 0.00276 0.00370 1.87668 A11 1.89458 0.00259 0.00596 -0.00673 -0.00087 1.89372 A12 1.88839 0.00130 0.00114 0.00642 0.00758 1.89596 A13 1.88735 0.00165 0.00150 0.00728 0.00880 1.89615 A14 1.88753 0.00308 0.00836 -0.00776 0.00051 1.88804 A15 2.00308 -0.00742 -0.01620 0.00001 -0.01626 1.98682 A16 1.87096 -0.00090 0.00157 0.00271 0.00436 1.87532 A17 1.88527 0.00350 0.00754 0.00671 0.01434 1.89961 A18 1.92505 0.00044 -0.00185 -0.00833 -0.01034 1.91471 A19 2.17255 -0.00079 0.00295 -0.00675 -0.00379 2.16875 A20 2.03948 -0.00119 -0.00912 0.00836 -0.00075 2.03873 A21 2.07109 0.00198 0.00620 -0.00166 0.00455 2.07564 A22 2.12567 -0.00020 0.00028 -0.00124 -0.00096 2.12471 A23 2.12790 0.00023 -0.00034 0.00146 0.00112 2.12902 A24 2.02961 -0.00003 0.00006 -0.00022 -0.00016 2.02945 D1 -0.00486 0.00019 0.00103 0.00456 0.00557 0.00071 D2 3.13830 0.00008 -0.00058 0.00467 0.00407 -3.14081 D3 -3.13821 -0.00006 -0.00201 -0.00053 -0.00253 -3.14074 D4 0.00495 -0.00017 -0.00362 -0.00042 -0.00403 0.00092 D5 2.00204 0.00117 -0.01524 0.05630 0.04104 2.04309 D6 -0.04033 -0.00011 -0.01955 0.05213 0.03261 -0.00772 D7 -2.14159 0.00005 -0.01810 0.04007 0.02198 -2.11961 D8 -1.13147 0.00092 -0.01821 0.05135 0.03310 -1.09837 D9 3.10934 -0.00037 -0.02253 0.04718 0.02467 3.13401 D10 1.00808 -0.00021 -0.02107 0.03512 0.01404 1.02212 D11 2.89228 0.00152 0.05939 0.01247 0.07182 2.96410 D12 0.87168 0.00011 0.05222 0.00954 0.06177 0.93344 D13 -1.28539 0.00235 0.05959 0.02639 0.08586 -1.19954 D14 -1.23434 -0.00060 0.05219 -0.00361 0.04863 -1.18571 D15 3.02824 -0.00201 0.04502 -0.00654 0.03858 3.06682 D16 0.87117 0.00023 0.05239 0.01031 0.06267 0.93384 D17 0.79290 0.00046 0.05710 -0.00049 0.05663 0.84952 D18 -1.22770 -0.00095 0.04993 -0.00342 0.04657 -1.18113 D19 2.89841 0.00129 0.05730 0.01343 0.07066 2.96907 D20 -2.46914 0.00046 -0.02382 0.08648 0.06267 -2.40647 D21 0.68491 0.00039 -0.02829 0.09034 0.06202 0.74693 D22 -0.36248 0.00029 -0.02711 0.10070 0.07364 -0.28884 D23 2.79156 0.00021 -0.03158 0.10456 0.07299 2.86456 D24 1.67711 0.00147 -0.02185 0.10324 0.08139 1.75850 D25 -1.45203 0.00139 -0.02632 0.10710 0.08075 -1.37128 D26 -3.12640 0.00006 -0.00603 0.00927 0.00326 -3.12314 D27 0.01805 -0.00002 -0.00808 0.01056 0.00251 0.02056 D28 0.00253 0.00012 -0.00149 0.00541 0.00389 0.00641 D29 -3.13621 0.00004 -0.00353 0.00670 0.00314 -3.13307 Item Value Threshold Converged? Maximum Force 0.007422 0.000450 NO RMS Force 0.001817 0.000300 NO Maximum Displacement 0.260212 0.001800 NO RMS Displacement 0.073198 0.001200 NO Predicted change in Energy=-5.374658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430010 0.753135 1.822698 2 6 0 1.988030 1.713417 1.038359 3 1 0 3.362152 0.889651 2.341011 4 1 0 2.533191 2.627904 0.902099 5 1 0 1.062414 1.626069 0.499269 6 6 0 1.710138 -0.555344 2.054320 7 1 0 2.319495 -1.379796 1.694591 8 1 0 0.789094 -0.555837 1.481664 9 6 0 1.366626 -0.811082 3.546035 10 1 0 0.702129 -1.666416 3.607150 11 1 0 0.822961 0.051151 3.921171 12 6 0 2.578512 -1.069749 4.417790 13 6 0 2.635527 -1.995591 5.351668 14 1 0 3.434788 -0.440240 4.256826 15 1 0 3.510535 -2.132911 5.957849 16 1 0 1.811289 -2.656838 5.548966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316311 0.000000 3 H 1.075256 2.064874 0.000000 4 H 2.091151 1.073338 2.403991 0.000000 5 H 2.093752 1.074715 3.036959 1.824591 0.000000 6 C 1.511285 2.501335 2.213449 3.483978 2.756137 7 H 2.139631 3.179383 2.579803 4.090889 3.470486 8 H 2.126573 2.604511 3.073848 3.676136 2.408426 9 C 2.558798 3.612156 2.885602 4.491982 3.913442 10 H 3.467573 4.435707 3.900296 5.395486 4.541936 11 H 2.734771 3.525779 3.106039 4.321960 3.774535 12 C 3.174816 4.417605 2.960802 5.102428 4.992073 13 C 4.477874 5.725437 4.232808 6.417620 6.255947 14 H 2.891142 4.133990 2.333288 4.634715 4.900717 15 H 5.157157 6.427569 4.715868 7.012929 7.065361 16 H 5.088791 6.282988 5.027299 7.074109 6.663598 6 7 8 9 10 6 C 0.000000 7 H 1.086482 0.000000 8 H 1.084553 1.751107 0.000000 9 C 1.551971 2.158527 2.158777 0.000000 10 H 2.159130 2.521092 2.399716 1.084844 0.000000 11 H 2.154078 3.040540 2.514115 1.086161 1.750213 12 C 2.569956 2.753004 3.476630 1.515101 2.129310 13 C 3.715260 3.722001 4.523177 2.504692 2.624829 14 H 2.799768 2.948168 3.835959 2.218116 3.064802 15 H 4.579049 4.490115 5.470799 3.487180 3.691958 16 H 4.079100 4.092104 4.690632 2.759760 2.445777 11 12 13 14 15 11 H 0.000000 12 C 2.141263 0.000000 13 C 3.085590 1.316269 0.000000 14 H 2.678762 1.074895 2.063156 0.000000 15 H 4.017616 2.090637 1.073290 2.400906 0.000000 16 H 3.310546 2.094527 1.074961 3.036228 1.824588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589818 -0.451867 0.176149 2 6 0 -2.836375 -0.316493 -0.224406 3 1 0 -1.186556 -1.440506 0.303226 4 1 0 -3.460533 -1.165936 -0.426713 5 1 0 -3.285731 0.649284 -0.367121 6 6 0 -0.662765 0.702999 0.477544 7 1 0 -0.376955 0.682193 1.525553 8 1 0 -1.191728 1.633337 0.301689 9 6 0 0.627397 0.695512 -0.385032 10 1 0 1.145558 1.637832 -0.242103 11 1 0 0.336084 0.639246 -1.429885 12 6 0 1.576367 -0.439251 -0.057460 13 6 0 2.883422 -0.310434 0.029584 14 1 0 1.137707 -1.407711 0.100845 15 1 0 3.519823 -1.146602 0.248148 16 1 0 3.372965 0.636069 -0.111910 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6625848 1.5329537 1.4363644 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7241061865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690010386 A.U. after 11 cycles Convg = 0.3276D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000911139 -0.000109644 0.000529566 2 6 -0.000349720 0.000427531 0.000290737 3 1 0.000500637 -0.000875110 0.000040906 4 1 -0.000045553 0.000092367 -0.000020905 5 1 0.000135169 -0.000066166 -0.000070797 6 6 0.001295594 -0.001433302 -0.000296380 7 1 0.000321782 0.000186989 0.000014327 8 1 0.000141547 -0.000289009 -0.000140410 9 6 -0.000084800 0.000742117 0.000606748 10 1 -0.000345875 0.000376052 0.000526614 11 1 0.000606999 0.000529772 0.000227277 12 6 -0.001040807 -0.000263731 -0.001259321 13 6 0.000192067 -0.001037867 -0.000616653 14 1 -0.000545050 0.001600393 0.000087144 15 1 0.000069316 -0.000126318 0.000016385 16 1 0.000059835 0.000245925 0.000064762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600393 RMS 0.000577446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002679354 RMS 0.000682625 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= -8.10D-04 DEPred=-5.37D-04 R= 1.51D+00 SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.0998D-01 Trust test= 1.51D+00 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00380 0.00658 0.01699 0.01713 Eigenvalues --- 0.03203 0.03204 0.03205 0.03213 0.03979 Eigenvalues --- 0.04704 0.05400 0.05523 0.09413 0.09483 Eigenvalues --- 0.12911 0.13143 0.15708 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21418 0.21997 Eigenvalues --- 0.22000 0.24661 0.29279 0.31391 0.31842 Eigenvalues --- 0.35097 0.35169 0.35378 0.35404 0.36381 Eigenvalues --- 0.36642 0.36656 0.36807 0.36818 0.37385 Eigenvalues --- 0.62994 0.63029 RFO step: Lambda=-8.34603053D-04 EMin= 2.11697100D-03 Quartic linear search produced a step of 0.67054. Iteration 1 RMS(Cart)= 0.10050292 RMS(Int)= 0.00557904 Iteration 2 RMS(Cart)= 0.00891698 RMS(Int)= 0.00006953 Iteration 3 RMS(Cart)= 0.00003517 RMS(Int)= 0.00006515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48747 0.00030 0.00054 0.00084 0.00138 2.48885 R2 2.03194 0.00034 0.00179 -0.00050 0.00129 2.03323 R3 2.85591 -0.00090 -0.00260 -0.00160 -0.00420 2.85172 R4 2.02831 0.00006 -0.00007 0.00037 0.00030 2.02862 R5 2.03092 -0.00008 0.00009 -0.00037 -0.00028 2.03064 R6 2.05315 0.00003 0.00043 0.00072 0.00115 2.05430 R7 2.04951 -0.00005 -0.00037 -0.00131 -0.00168 2.04783 R8 2.93280 -0.00043 -0.00469 0.00128 -0.00341 2.92939 R9 2.05006 -0.00005 -0.00027 -0.00127 -0.00154 2.04852 R10 2.05255 0.00020 0.00051 0.00131 0.00182 2.05437 R11 2.86313 -0.00207 -0.00321 -0.00575 -0.00897 2.85416 R12 2.48739 0.00028 0.00044 0.00083 0.00128 2.48866 R13 2.03126 0.00049 0.00217 -0.00025 0.00192 2.03318 R14 2.02823 0.00008 -0.00009 0.00047 0.00039 2.02861 R15 2.03138 -0.00019 0.00007 -0.00076 -0.00070 2.03069 A1 2.07794 0.00051 0.00218 0.00163 0.00380 2.08175 A2 2.16882 0.00053 -0.00210 0.00232 0.00021 2.16903 A3 2.03642 -0.00104 -0.00007 -0.00394 -0.00401 2.03241 A4 2.12546 0.00011 -0.00038 0.00126 0.00087 2.12633 A5 2.12797 -0.00007 0.00052 -0.00087 -0.00035 2.12762 A6 2.02975 -0.00004 -0.00014 -0.00039 -0.00053 2.02922 A7 1.91676 0.00037 -0.00617 0.00299 -0.00331 1.91345 A8 1.90074 0.00083 0.01054 -0.00284 0.00777 1.90851 A9 1.97731 -0.00222 -0.01049 -0.00583 -0.01639 1.96092 A10 1.87668 -0.00031 0.00248 0.00166 0.00413 1.88080 A11 1.89372 0.00095 -0.00058 0.00382 0.00303 1.89675 A12 1.89596 0.00046 0.00508 0.00056 0.00570 1.90166 A13 1.89615 0.00065 0.00590 0.00258 0.00853 1.90468 A14 1.88804 0.00126 0.00034 0.00531 0.00536 1.89340 A15 1.98682 -0.00268 -0.01090 -0.00717 -0.01815 1.96867 A16 1.87532 -0.00034 0.00292 0.00309 0.00598 1.88130 A17 1.89961 0.00092 0.00962 -0.00285 0.00688 1.90649 A18 1.91471 0.00030 -0.00694 -0.00033 -0.00739 1.90732 A19 2.16875 0.00042 -0.00254 0.00172 -0.00083 2.16793 A20 2.03873 -0.00121 -0.00050 -0.00508 -0.00558 2.03315 A21 2.07564 0.00079 0.00305 0.00333 0.00638 2.08202 A22 2.12471 0.00012 -0.00065 0.00129 0.00064 2.12535 A23 2.12902 -0.00009 0.00075 -0.00096 -0.00021 2.12882 A24 2.02945 -0.00003 -0.00011 -0.00033 -0.00044 2.02902 D1 0.00071 -0.00004 0.00374 -0.00437 -0.00063 0.00009 D2 -3.14081 -0.00013 0.00273 -0.00776 -0.00502 3.13735 D3 -3.14074 -0.00004 -0.00170 0.00022 -0.00148 3.14096 D4 0.00092 -0.00013 -0.00270 -0.00317 -0.00588 -0.00495 D5 2.04309 0.00040 0.02752 0.06432 0.09176 2.13484 D6 -0.00772 0.00008 0.02186 0.06226 0.08411 0.07639 D7 -2.11961 0.00037 0.01474 0.06740 0.08223 -2.03738 D8 -1.09837 0.00041 0.02220 0.06880 0.09092 -1.00745 D9 3.13401 0.00008 0.01654 0.06675 0.08328 -3.06590 D10 1.02212 0.00037 0.00942 0.07189 0.08140 1.10352 D11 2.96410 0.00031 0.04816 -0.03109 0.01709 2.98119 D12 0.93344 -0.00031 0.04142 -0.03897 0.00240 0.93585 D13 -1.19954 0.00018 0.05757 -0.03764 0.01989 -1.17965 D14 -1.18571 -0.00001 0.03261 -0.02840 0.00425 -1.18146 D15 3.06682 -0.00064 0.02587 -0.03629 -0.01044 3.05638 D16 0.93384 -0.00015 0.04202 -0.03496 0.00705 0.94089 D17 0.84952 0.00038 0.03797 -0.02405 0.01398 0.86350 D18 -1.18113 -0.00024 0.03123 -0.03194 -0.00071 -1.18185 D19 2.96907 0.00025 0.04738 -0.03061 0.01677 2.98584 D20 -2.40647 0.00080 0.04202 0.15560 0.19773 -2.20874 D21 0.74693 0.00079 0.04159 0.15870 0.20040 0.94733 D22 -0.28884 0.00051 0.04938 0.15204 0.20143 -0.08742 D23 2.86456 0.00050 0.04894 0.15515 0.20410 3.06865 D24 1.75850 0.00080 0.05458 0.15392 0.20838 1.96688 D25 -1.37128 0.00079 0.05414 0.15703 0.21105 -1.16023 D26 -3.12314 -0.00008 0.00219 -0.00096 0.00123 -3.12191 D27 0.02056 -0.00015 0.00168 -0.00329 -0.00161 0.01896 D28 0.00641 -0.00009 0.00261 -0.00419 -0.00158 0.00483 D29 -3.13307 -0.00016 0.00210 -0.00652 -0.00442 -3.13749 Item Value Threshold Converged? Maximum Force 0.002679 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.361234 0.001800 NO RMS Displacement 0.103267 0.001200 NO Predicted change in Energy=-7.345009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.453192 0.698127 1.818781 2 6 0 2.009941 1.683483 1.065653 3 1 0 3.412037 0.792277 2.297732 4 1 0 2.579166 2.581065 0.914904 5 1 0 1.060636 1.632642 0.564726 6 6 0 1.700110 -0.585460 2.068869 7 1 0 2.306449 -1.431634 1.755644 8 1 0 0.793194 -0.591056 1.475742 9 6 0 1.326359 -0.768330 3.562150 10 1 0 0.653951 -1.613063 3.659189 11 1 0 0.794746 0.119390 3.895588 12 6 0 2.532252 -0.988364 4.444524 13 6 0 2.668423 -2.003076 5.272870 14 1 0 3.311688 -0.249083 4.385126 15 1 0 3.535888 -2.111743 5.895837 16 1 0 1.918858 -2.767650 5.364130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317043 0.000000 3 H 1.075937 2.068367 0.000000 4 H 2.092444 1.073497 2.409492 0.000000 5 H 2.094083 1.074566 3.039508 1.824299 0.000000 6 C 1.509063 2.500108 2.209351 3.482995 2.755240 7 H 2.135744 3.204366 2.542040 4.108890 3.515696 8 H 2.129615 2.611929 3.073697 3.683285 2.417913 9 C 2.541571 3.565273 2.895566 4.449257 3.849652 10 H 3.459186 4.408215 3.904647 5.369196 4.502854 11 H 2.720020 3.454218 3.139449 4.257755 3.668143 12 C 3.121703 4.339164 2.924623 5.020084 4.907969 13 C 4.390165 5.632495 4.149507 6.325677 6.161984 14 H 2.867115 4.055646 2.334891 4.537485 4.817010 15 H 5.068529 6.329529 4.625476 6.909953 6.969077 16 H 4.986644 6.188521 4.930057 6.988589 6.567602 6 7 8 9 10 6 C 0.000000 7 H 1.087091 0.000000 8 H 1.083664 1.753527 0.000000 9 C 1.550168 2.159633 2.160738 0.000000 10 H 2.163224 2.527281 2.414815 1.084031 0.000000 11 H 2.157175 3.044714 2.521982 1.087125 1.754168 12 C 2.549221 2.734511 3.463502 1.510357 2.129558 13 C 3.634954 3.581683 4.464132 2.500460 2.610398 14 H 2.841721 3.053377 3.863195 2.210982 3.074247 15 H 4.510577 4.372101 5.419604 3.483228 3.681962 16 H 3.958352 3.867343 4.596112 2.755988 2.416585 11 12 13 14 15 11 H 0.000000 12 C 2.132458 0.000000 13 C 3.148402 1.316944 0.000000 14 H 2.590448 1.075911 2.068422 0.000000 15 H 4.061135 2.091788 1.073495 2.408737 0.000000 16 H 3.428593 2.094704 1.074593 3.040001 1.824203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557129 -0.444871 0.224460 2 6 0 -2.794722 -0.326044 -0.210103 3 1 0 -1.157019 -1.426018 0.411287 4 1 0 -3.418390 -1.182315 -0.383985 5 1 0 -3.237976 0.632899 -0.406688 6 6 0 -0.632940 0.718957 0.486469 7 1 0 -0.298134 0.693915 1.520415 8 1 0 -1.172340 1.646719 0.336022 9 6 0 0.610889 0.703902 -0.438562 10 1 0 1.150740 1.636839 -0.323171 11 1 0 0.272708 0.641195 -1.469844 12 6 0 1.542255 -0.449089 -0.148136 13 6 0 2.829354 -0.317481 0.097619 14 1 0 1.106678 -1.432804 -0.160858 15 1 0 3.459382 -1.166880 0.281953 16 1 0 3.308108 0.644199 0.124391 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1168322 1.5812662 1.4815952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6514563894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690926782 A.U. after 13 cycles Convg = 0.2179D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537340 0.001567059 -0.001692650 2 6 0.000576026 -0.000142438 0.000616754 3 1 -0.000151453 -0.000475842 -0.000419823 4 1 -0.000132245 0.000084396 0.000207758 5 1 -0.000005165 -0.000129023 -0.000070447 6 6 0.001696243 -0.000980069 -0.000663175 7 1 -0.000719276 0.000242499 0.000556286 8 1 -0.000314854 0.000127706 -0.000465028 9 6 0.000382274 0.001221124 0.001496448 10 1 -0.000343490 -0.000123730 0.000301846 11 1 0.000022580 -0.000378640 -0.000985813 12 6 -0.000556358 -0.001557336 0.001445567 13 6 0.001078673 0.000178199 -0.000710815 14 1 -0.000934058 0.000369953 0.000510810 15 1 0.000186419 -0.000291881 -0.000299640 16 1 -0.000247974 0.000288023 0.000171921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696243 RMS 0.000732400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001993523 RMS 0.000533727 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -9.16D-04 DEPred=-7.35D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 5.44D-01 DXNew= 8.4853D-01 1.6327D+00 Trust test= 1.25D+00 RLast= 5.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00110 0.00351 0.00658 0.01710 0.01732 Eigenvalues --- 0.03194 0.03204 0.03205 0.03221 0.04090 Eigenvalues --- 0.04735 0.05414 0.05701 0.09273 0.09451 Eigenvalues --- 0.12804 0.13154 0.15562 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16031 0.21294 0.21993 Eigenvalues --- 0.22034 0.25587 0.30198 0.31486 0.34107 Eigenvalues --- 0.35167 0.35203 0.35402 0.35831 0.36382 Eigenvalues --- 0.36656 0.36672 0.36818 0.36826 0.40512 Eigenvalues --- 0.63028 0.63420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.07395019D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08075 -1.08075 Iteration 1 RMS(Cart)= 0.14138185 RMS(Int)= 0.06484013 Iteration 2 RMS(Cart)= 0.10416365 RMS(Int)= 0.00768295 Iteration 3 RMS(Cart)= 0.01273309 RMS(Int)= 0.00008589 Iteration 4 RMS(Cart)= 0.00011022 RMS(Int)= 0.00004641 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48885 -0.00072 0.00149 -0.00156 -0.00007 2.48878 R2 2.03323 -0.00036 0.00139 -0.00109 0.00031 2.03353 R3 2.85172 0.00087 -0.00454 0.00512 0.00059 2.85230 R4 2.02862 -0.00003 0.00033 -0.00027 0.00006 2.02867 R5 2.03064 0.00004 -0.00031 0.00048 0.00018 2.03081 R6 2.05430 -0.00075 0.00124 -0.00315 -0.00191 2.05239 R7 2.04783 0.00052 -0.00182 0.00145 -0.00036 2.04747 R8 2.92939 0.00199 -0.00368 0.01063 0.00695 2.93635 R9 2.04852 0.00034 -0.00166 0.00066 -0.00100 2.04752 R10 2.05437 -0.00062 0.00197 -0.00263 -0.00066 2.05371 R11 2.85416 0.00042 -0.00969 0.00463 -0.00506 2.84910 R12 2.48866 -0.00056 0.00138 -0.00115 0.00023 2.48889 R13 2.03318 -0.00045 0.00208 -0.00145 0.00063 2.03380 R14 2.02861 0.00001 0.00042 -0.00014 0.00028 2.02889 R15 2.03069 -0.00002 -0.00075 0.00034 -0.00041 2.03027 A1 2.08175 -0.00009 0.00411 -0.00150 0.00259 2.08433 A2 2.16903 0.00074 0.00023 0.00040 0.00061 2.16964 A3 2.03241 -0.00065 -0.00434 0.00109 -0.00328 2.02913 A4 2.12633 0.00007 0.00094 -0.00006 0.00087 2.12721 A5 2.12762 -0.00013 -0.00038 -0.00059 -0.00098 2.12664 A6 2.02922 0.00006 -0.00057 0.00069 0.00011 2.02933 A7 1.91345 0.00003 -0.00358 0.00193 -0.00176 1.91169 A8 1.90851 -0.00072 0.00840 -0.00219 0.00624 1.91475 A9 1.96092 0.00148 -0.01771 0.01273 -0.00503 1.95589 A10 1.88080 0.00018 0.00446 -0.00112 0.00334 1.88414 A11 1.89675 -0.00067 0.00328 -0.01150 -0.00835 1.88840 A12 1.90166 -0.00035 0.00616 -0.00042 0.00577 1.90743 A13 1.90468 -0.00038 0.00921 -0.00383 0.00541 1.91009 A14 1.89340 -0.00053 0.00579 -0.01082 -0.00524 1.88816 A15 1.96867 0.00092 -0.01961 0.01027 -0.00940 1.95927 A16 1.88130 0.00006 0.00646 -0.00235 0.00407 1.88537 A17 1.90649 -0.00045 0.00743 -0.00143 0.00609 1.91258 A18 1.90732 0.00034 -0.00799 0.00758 -0.00052 1.90680 A19 2.16793 0.00116 -0.00089 0.00407 0.00313 2.17106 A20 2.03315 -0.00092 -0.00603 -0.00102 -0.00710 2.02605 A21 2.08202 -0.00024 0.00689 -0.00280 0.00405 2.08608 A22 2.12535 0.00019 0.00070 0.00096 0.00165 2.12700 A23 2.12882 -0.00025 -0.00022 -0.00160 -0.00183 2.12699 A24 2.02902 0.00006 -0.00047 0.00065 0.00018 2.02920 D1 0.00009 -0.00020 -0.00068 -0.00561 -0.00627 -0.00618 D2 3.13735 -0.00007 -0.00543 0.00346 -0.00196 3.13540 D3 3.14096 -0.00025 -0.00160 -0.01860 -0.02021 3.12075 D4 -0.00495 -0.00012 -0.00635 -0.00953 -0.01589 -0.02085 D5 2.13484 0.00013 0.09917 0.09312 0.19224 2.32708 D6 0.07639 0.00032 0.09091 0.09464 0.18552 0.26191 D7 -2.03738 0.00028 0.08887 0.08831 0.17721 -1.86016 D8 -1.00745 0.00008 0.09826 0.08046 0.17870 -0.82875 D9 -3.06590 0.00027 0.09000 0.08198 0.17198 -2.89391 D10 1.10352 0.00023 0.08797 0.07565 0.16368 1.26720 D11 2.98119 -0.00032 0.01847 0.06289 0.08136 3.06255 D12 0.93585 0.00012 0.00260 0.07389 0.07646 1.01230 D13 -1.17965 -0.00054 0.02149 0.06520 0.08664 -1.09301 D14 -1.18146 0.00022 0.00459 0.06565 0.07029 -1.11117 D15 3.05638 0.00065 -0.01128 0.07665 0.06538 3.12177 D16 0.94089 0.00000 0.00762 0.06796 0.07557 1.01646 D17 0.86350 -0.00014 0.01510 0.05764 0.07278 0.93628 D18 -1.18185 0.00030 -0.00077 0.06865 0.06788 -1.11397 D19 2.98584 -0.00036 0.01812 0.05996 0.07806 3.06391 D20 -2.20874 0.00071 0.21370 0.20316 0.41692 -1.79182 D21 0.94733 0.00052 0.21658 0.18321 0.39988 1.34721 D22 -0.08742 0.00052 0.21769 0.20413 0.42180 0.33439 D23 3.06865 0.00034 0.22058 0.18418 0.40477 -2.80977 D24 1.96688 0.00054 0.22521 0.20485 0.42997 2.39686 D25 -1.16023 0.00036 0.22809 0.18490 0.41294 -0.74730 D26 -3.12191 -0.00048 0.00133 -0.02829 -0.02698 3.13429 D27 0.01896 -0.00043 -0.00174 -0.02306 -0.02482 -0.00586 D28 0.00483 -0.00030 -0.00171 -0.00780 -0.00948 -0.00466 D29 -3.13749 -0.00024 -0.00478 -0.00257 -0.00732 3.13837 Item Value Threshold Converged? Maximum Force 0.001994 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.779238 0.001800 NO RMS Displacement 0.231067 0.001200 NO Predicted change in Energy=-7.489572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508817 0.566924 1.804697 2 6 0 2.091043 1.622797 1.137535 3 1 0 3.514008 0.547688 2.188376 4 1 0 2.723914 2.473172 0.967830 5 1 0 1.097300 1.681040 0.732594 6 6 0 1.659041 -0.645737 2.097169 7 1 0 2.221067 -1.546604 1.868838 8 1 0 0.776900 -0.634029 1.468198 9 6 0 1.225623 -0.708971 3.588005 10 1 0 0.555025 -1.547516 3.733334 11 1 0 0.680694 0.201813 3.821688 12 6 0 2.403624 -0.836525 4.520281 13 6 0 2.772729 -1.958229 5.103547 14 1 0 2.963535 0.064591 4.701357 15 1 0 3.623948 -2.004311 5.756244 16 1 0 2.239625 -2.878580 4.951775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317007 0.000000 3 H 1.076099 2.070014 0.000000 4 H 2.092939 1.073528 2.412772 0.000000 5 H 2.093571 1.074660 3.040438 1.824467 0.000000 6 C 1.509373 2.500754 2.207598 3.483813 2.755269 7 H 2.133990 3.255274 2.481907 4.150092 3.601609 8 H 2.134258 2.632408 3.067063 3.700801 2.450166 9 C 2.540606 3.491546 2.962239 4.385912 3.725854 10 H 3.465227 4.375889 3.941111 5.340226 4.440954 11 H 2.746560 3.348575 3.288618 4.180708 3.450242 12 C 3.058616 4.193917 2.930321 4.865859 4.731933 13 C 4.162746 5.386807 3.915014 6.061670 5.929297 14 H 2.974853 3.986236 2.617533 4.449484 4.674058 15 H 4.844532 6.069447 4.387991 6.617161 6.723304 16 H 4.674191 5.901940 4.582548 6.689365 6.316370 6 7 8 9 10 6 C 0.000000 7 H 1.086080 0.000000 8 H 1.083473 1.754687 0.000000 9 C 1.553847 2.155938 2.168075 0.000000 10 H 2.170044 2.500408 2.452454 1.083503 0.000000 11 H 2.156263 3.040285 2.499360 1.086776 1.756061 12 C 2.542101 2.750943 3.464455 1.507680 2.131224 13 C 3.464281 3.307129 4.353458 2.500210 2.639011 14 H 2.998011 3.342211 3.965194 2.204153 3.055630 15 H 4.369830 4.158063 5.326415 3.482977 3.703932 16 H 3.670346 3.358423 4.394643 2.755952 2.468645 11 12 13 14 15 11 H 0.000000 12 C 2.129476 0.000000 13 C 3.268877 1.317064 0.000000 14 H 2.450309 1.076242 2.071223 0.000000 15 H 4.155988 2.092968 1.073644 2.414391 0.000000 16 H 3.632655 2.093579 1.074375 3.041219 1.824244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485145 -0.436796 0.326209 2 6 0 -2.693562 -0.382957 -0.194691 3 1 0 -1.087081 -1.385620 0.641276 4 1 0 -3.296217 -1.262340 -0.321008 5 1 0 -3.131326 0.544055 -0.517034 6 6 0 -0.581718 0.759037 0.505117 7 1 0 -0.157852 0.747538 1.505004 8 1 0 -1.156779 1.670874 0.396618 9 6 0 0.587964 0.765136 -0.517746 10 1 0 1.161024 1.677728 -0.404801 11 1 0 0.163641 0.756171 -1.518222 12 6 0 1.497155 -0.426177 -0.352692 13 6 0 2.676252 -0.386708 0.232825 14 1 0 1.131780 -1.358536 -0.747033 15 1 0 3.288429 -1.262881 0.334171 16 1 0 3.078711 0.523803 0.636900 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4896404 1.6955395 1.5918957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0157018555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691339264 A.U. after 13 cycles Convg = 0.3922D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231350 0.001803932 -0.000836145 2 6 0.000272951 -0.000333548 0.000471615 3 1 -0.000502458 -0.000467551 0.000344413 4 1 0.000038097 -0.000134092 -0.000143653 5 1 -0.000096407 -0.000041017 -0.000136709 6 6 0.002380557 -0.001756186 -0.000118541 7 1 -0.000784898 0.000162820 0.000020361 8 1 -0.000849040 0.000412126 0.000083859 9 6 -0.001202759 0.003234335 0.000499265 10 1 -0.000187563 -0.000767369 -0.000959586 11 1 -0.000439301 -0.001465173 -0.000631887 12 6 0.001557949 -0.000861215 0.002299158 13 6 0.000514541 0.000901443 -0.000470011 14 1 0.000100868 -0.000450029 -0.000484189 15 1 0.000009965 -0.000042664 -0.000275364 16 1 -0.000581152 -0.000195812 0.000337413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234335 RMS 0.000941953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002176703 RMS 0.000476628 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.12D-04 DEPred=-7.49D-04 R= 5.51D-01 SS= 1.41D+00 RLast= 1.13D+00 DXNew= 1.4270D+00 3.3883D+00 Trust test= 5.51D-01 RLast= 1.13D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00166 0.00368 0.00659 0.01718 0.01734 Eigenvalues --- 0.03177 0.03205 0.03207 0.03225 0.04138 Eigenvalues --- 0.04752 0.05438 0.05724 0.09211 0.09381 Eigenvalues --- 0.12757 0.13109 0.15518 0.16000 0.16000 Eigenvalues --- 0.16005 0.16020 0.16031 0.21249 0.22000 Eigenvalues --- 0.22038 0.25598 0.30337 0.31602 0.34071 Eigenvalues --- 0.35168 0.35195 0.35415 0.35739 0.36382 Eigenvalues --- 0.36657 0.36678 0.36818 0.36826 0.39974 Eigenvalues --- 0.63031 0.63332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.93682536D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70000 0.07121 0.22879 Iteration 1 RMS(Cart)= 0.09043596 RMS(Int)= 0.00382256 Iteration 2 RMS(Cart)= 0.00564794 RMS(Int)= 0.00001766 Iteration 3 RMS(Cart)= 0.00001144 RMS(Int)= 0.00001482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001482 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48878 -0.00057 -0.00030 -0.00060 -0.00090 2.48789 R2 2.03353 -0.00034 -0.00039 -0.00029 -0.00068 2.03285 R3 2.85230 0.00043 0.00078 0.00022 0.00100 2.85330 R4 2.02867 -0.00006 -0.00009 -0.00009 -0.00018 2.02849 R5 2.03081 0.00014 0.00001 0.00024 0.00025 2.03106 R6 2.05239 -0.00055 0.00031 -0.00128 -0.00097 2.05142 R7 2.04747 0.00065 0.00049 0.00142 0.00192 2.04938 R8 2.93635 0.00035 -0.00131 0.00078 -0.00052 2.93582 R9 2.04752 0.00058 0.00065 0.00123 0.00188 2.04941 R10 2.05371 -0.00114 -0.00022 -0.00229 -0.00251 2.05120 R11 2.84910 0.00218 0.00357 0.00286 0.00643 2.85553 R12 2.48889 -0.00076 -0.00036 -0.00080 -0.00116 2.48773 R13 2.03380 -0.00041 -0.00063 -0.00030 -0.00093 2.03288 R14 2.02889 -0.00016 -0.00017 -0.00025 -0.00043 2.02847 R15 2.03027 0.00041 0.00028 0.00065 0.00093 2.03121 A1 2.08433 0.00043 -0.00165 0.00340 0.00176 2.08609 A2 2.16964 0.00045 -0.00023 0.00228 0.00206 2.17169 A3 2.02913 -0.00088 0.00190 -0.00568 -0.00377 2.02535 A4 2.12721 -0.00002 -0.00046 0.00011 -0.00036 2.12685 A5 2.12664 0.00000 0.00037 -0.00014 0.00023 2.12687 A6 2.02933 0.00002 0.00009 0.00003 0.00012 2.02945 A7 1.91169 0.00036 0.00128 0.00461 0.00593 1.91763 A8 1.91475 -0.00009 -0.00365 -0.00063 -0.00431 1.91045 A9 1.95589 0.00018 0.00526 -0.00278 0.00248 1.95837 A10 1.88414 0.00009 -0.00195 0.00086 -0.00107 1.88307 A11 1.88840 -0.00012 0.00181 0.00206 0.00390 1.89230 A12 1.90743 -0.00042 -0.00303 -0.00397 -0.00703 1.90040 A13 1.91009 -0.00071 -0.00357 -0.00688 -0.01049 1.89960 A14 1.88816 -0.00008 0.00035 0.00280 0.00318 1.89134 A15 1.95927 -0.00030 0.00697 -0.00501 0.00195 1.96123 A16 1.88537 -0.00010 -0.00259 -0.00061 -0.00319 1.88218 A17 1.91258 0.00041 -0.00340 0.00178 -0.00167 1.91091 A18 1.90680 0.00079 0.00185 0.00812 0.01000 1.91680 A19 2.17106 0.00006 -0.00075 0.00109 0.00033 2.17139 A20 2.02605 -0.00004 0.00341 -0.00276 0.00064 2.02669 A21 2.08608 -0.00002 -0.00268 0.00164 -0.00104 2.08504 A22 2.12700 0.00005 -0.00064 0.00048 -0.00017 2.12683 A23 2.12699 -0.00010 0.00060 -0.00069 -0.00010 2.12689 A24 2.02920 0.00005 0.00005 0.00021 0.00025 2.02945 D1 -0.00618 0.00016 0.00202 0.00262 0.00463 -0.00155 D2 3.13540 -0.00009 0.00174 -0.00320 -0.00148 3.13392 D3 3.12075 0.00017 0.00640 0.00247 0.00888 3.12963 D4 -0.02085 -0.00008 0.00611 -0.00335 0.00277 -0.01808 D5 2.32708 -0.00013 -0.07867 0.00140 -0.07725 2.24983 D6 0.26191 -0.00041 -0.07490 -0.00203 -0.07691 0.18500 D7 -1.86016 0.00007 -0.07198 0.00531 -0.06667 -1.92683 D8 -0.82875 -0.00011 -0.07441 0.00132 -0.07310 -0.90184 D9 -2.89391 -0.00038 -0.07065 -0.00211 -0.07276 -2.96667 D10 1.26720 0.00009 -0.06773 0.00523 -0.06251 1.20468 D11 3.06255 -0.00033 -0.02832 0.00342 -0.02490 3.03765 D12 1.01230 0.00022 -0.02349 0.00637 -0.01710 0.99520 D13 -1.09301 -0.00052 -0.03054 -0.00251 -0.03303 -1.12603 D14 -1.11117 0.00014 -0.02206 0.00881 -0.01327 -1.12444 D15 3.12177 0.00070 -0.01723 0.01176 -0.00547 3.11629 D16 1.01646 -0.00004 -0.02428 0.00288 -0.02139 0.99506 D17 0.93628 -0.00004 -0.02503 0.00882 -0.01624 0.92005 D18 -1.11397 0.00051 -0.02020 0.01177 -0.00844 -1.12241 D19 3.06391 -0.00023 -0.02726 0.00289 -0.02436 3.03955 D20 -1.79182 0.00022 -0.17032 0.02211 -0.14820 -1.94002 D21 1.34721 -0.00009 -0.16582 0.00795 -0.15789 1.18933 D22 0.33439 -0.00060 -0.17263 0.01123 -0.16138 0.17300 D23 -2.80977 -0.00092 -0.16813 -0.00293 -0.17107 -2.98083 D24 2.39686 -0.00002 -0.17667 0.01633 -0.16032 2.23653 D25 -0.74730 -0.00033 -0.17217 0.00217 -0.17001 -0.91730 D26 3.13429 -0.00036 0.00781 -0.01354 -0.00571 3.12858 D27 -0.00586 -0.00065 0.00781 -0.02026 -0.01243 -0.01829 D28 -0.00466 -0.00004 0.00321 0.00108 0.00427 -0.00039 D29 3.13837 -0.00032 0.00321 -0.00563 -0.00244 3.13593 Item Value Threshold Converged? Maximum Force 0.002177 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.316853 0.001800 NO RMS Displacement 0.089201 0.001200 NO Predicted change in Energy=-1.926823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.489388 0.620914 1.808737 2 6 0 2.060338 1.647886 1.105527 3 1 0 3.477718 0.644627 2.232833 4 1 0 2.669532 2.516322 0.941339 5 1 0 1.082682 1.661133 0.659223 6 6 0 1.677790 -0.621316 2.087989 7 1 0 2.253331 -1.504287 1.828054 8 1 0 0.783463 -0.614062 1.474607 9 6 0 1.262534 -0.728014 3.581227 10 1 0 0.598132 -1.576875 3.700156 11 1 0 0.709247 0.167171 3.847149 12 6 0 2.452363 -0.886671 4.499109 13 6 0 2.733015 -1.983744 5.170458 14 1 0 3.103139 -0.034164 4.582575 15 1 0 3.597268 -2.055422 5.803037 16 1 0 2.106951 -2.855974 5.119447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316533 0.000000 3 H 1.075740 2.070341 0.000000 4 H 2.092225 1.073432 2.413372 0.000000 5 H 2.093385 1.074791 3.040680 1.824563 0.000000 6 C 1.509903 2.502169 2.205296 3.484700 2.757734 7 H 2.138358 3.239674 2.506153 4.138211 3.571620 8 H 2.132367 2.623554 3.068911 3.693364 2.435343 9 C 2.542930 3.522851 2.934169 4.412977 3.778687 10 H 3.461877 4.389673 3.921750 5.353133 4.468418 11 H 2.744067 3.396241 3.240125 4.219593 3.540374 12 C 3.084199 4.253711 2.920999 4.928007 4.807500 13 C 4.259667 5.492258 4.011554 6.175766 6.029923 14 H 2.915474 4.000823 2.474339 4.466721 4.727470 15 H 4.934025 6.176022 4.477825 6.737778 6.826035 16 H 4.816202 6.033115 4.739805 6.828957 6.430162 6 7 8 9 10 6 C 0.000000 7 H 1.085566 0.000000 8 H 1.084487 1.754406 0.000000 9 C 1.553570 2.158216 2.163410 0.000000 10 H 2.162831 2.499944 2.431959 1.084500 0.000000 11 H 2.157413 3.042156 2.498957 1.085448 1.753753 12 C 2.546346 2.748745 3.465135 1.511083 2.133748 13 C 3.531476 3.410519 4.397283 2.502964 2.623939 14 H 2.932460 3.235865 3.921306 2.207250 3.071430 15 H 4.420705 4.232069 5.360068 3.485604 3.694040 16 H 3.790463 3.561145 4.479135 2.758147 2.434546 11 12 13 14 15 11 H 0.000000 12 C 2.138712 0.000000 13 C 3.236235 1.316452 0.000000 14 H 2.512391 1.075753 2.069652 0.000000 15 H 4.135950 2.092132 1.073419 2.412296 0.000000 16 H 3.565350 2.093390 1.074869 3.040268 1.824616 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515972 -0.439369 0.289290 2 6 0 -2.737225 -0.358920 -0.195816 3 1 0 -1.113892 -1.400746 0.556315 4 1 0 -3.349648 -1.229277 -0.336077 5 1 0 -3.178579 0.582431 -0.468286 6 6 0 -0.600097 0.743027 0.496461 7 1 0 -0.207770 0.733004 1.508603 8 1 0 -1.161101 1.661874 0.365668 9 6 0 0.596763 0.739291 -0.494041 10 1 0 1.156954 1.659569 -0.369888 11 1 0 0.203487 0.723256 -1.505611 12 6 0 1.514792 -0.442136 -0.282326 13 6 0 2.741660 -0.356221 0.187205 14 1 0 1.109317 -1.407325 -0.529802 15 1 0 3.354884 -1.225184 0.332421 16 1 0 3.186818 0.588367 0.442018 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1010500 1.6462567 1.5434800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3822172218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691513934 A.U. after 13 cycles Convg = 0.1521D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073478 0.000159597 -0.000393725 2 6 0.000168602 -0.000174949 -0.000065485 3 1 -0.000008572 -0.000021244 -0.000174975 4 1 -0.000043172 0.000055929 0.000098787 5 1 0.000009258 -0.000011507 0.000049170 6 6 0.000517820 0.000174613 -0.000456373 7 1 -0.000104087 0.000117766 0.000172299 8 1 -0.000099227 0.000112101 0.000009217 9 6 0.000067928 -0.000007988 0.001055234 10 1 0.000144571 -0.000214984 0.000192641 11 1 0.000105774 0.000026838 -0.000144382 12 6 -0.000275363 -0.000383800 -0.000481165 13 6 -0.000183765 -0.000002903 0.000080771 14 1 -0.000333097 0.000113994 0.000110567 15 1 0.000046402 -0.000019045 -0.000032698 16 1 0.000060407 0.000075584 -0.000019882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055234 RMS 0.000240710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000974723 RMS 0.000221784 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.75D-04 DEPred=-1.93D-04 R= 9.07D-01 SS= 1.41D+00 RLast= 4.38D-01 DXNew= 2.4000D+00 1.3147D+00 Trust test= 9.07D-01 RLast= 4.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00186 0.00353 0.00659 0.01725 0.01762 Eigenvalues --- 0.03154 0.03204 0.03206 0.03241 0.04117 Eigenvalues --- 0.04681 0.05451 0.05698 0.09220 0.09321 Eigenvalues --- 0.12783 0.13121 0.15456 0.16000 0.16000 Eigenvalues --- 0.16005 0.16028 0.16059 0.21265 0.21950 Eigenvalues --- 0.22070 0.25624 0.30725 0.32165 0.34092 Eigenvalues --- 0.35141 0.35180 0.35418 0.35564 0.36382 Eigenvalues --- 0.36657 0.36680 0.36818 0.36822 0.39602 Eigenvalues --- 0.63035 0.63203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.89923167D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86328 0.19860 -0.19231 0.13044 Iteration 1 RMS(Cart)= 0.01550771 RMS(Int)= 0.00010964 Iteration 2 RMS(Cart)= 0.00015351 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48789 -0.00019 -0.00006 -0.00018 -0.00024 2.48765 R2 2.03285 -0.00008 -0.00006 -0.00006 -0.00011 2.03274 R3 2.85330 0.00012 0.00045 -0.00027 0.00018 2.85348 R4 2.02849 0.00001 -0.00001 0.00001 0.00000 2.02849 R5 2.03106 -0.00003 0.00001 -0.00003 -0.00002 2.03104 R6 2.05142 -0.00019 -0.00014 -0.00039 -0.00052 2.05090 R7 2.04938 0.00008 -0.00007 0.00029 0.00022 2.04961 R8 2.93582 0.00086 0.00095 0.00134 0.00228 2.93811 R9 2.04941 0.00010 -0.00012 0.00040 0.00028 2.04969 R10 2.05120 -0.00007 0.00007 -0.00046 -0.00040 2.05080 R11 2.85553 -0.00072 -0.00002 -0.00158 -0.00160 2.85393 R12 2.48773 -0.00005 0.00001 -0.00010 -0.00009 2.48764 R13 2.03288 -0.00010 -0.00009 -0.00005 -0.00014 2.03274 R14 2.02847 0.00002 0.00003 -0.00003 0.00000 2.02847 R15 2.03121 -0.00010 -0.00006 -0.00003 -0.00010 2.03111 A1 2.08609 -0.00007 -0.00058 0.00078 0.00021 2.08630 A2 2.17169 0.00004 -0.00027 0.00023 -0.00005 2.17165 A3 2.02535 0.00003 0.00084 -0.00099 -0.00015 2.02520 A4 2.12685 0.00002 -0.00001 0.00009 0.00008 2.12693 A5 2.12687 -0.00004 -0.00005 -0.00010 -0.00014 2.12673 A6 2.02945 0.00002 0.00006 0.00001 0.00007 2.02952 A7 1.91763 -0.00023 -0.00049 0.00034 -0.00013 1.91750 A8 1.91045 -0.00031 -0.00004 -0.00041 -0.00044 1.91000 A9 1.95837 0.00097 0.00149 0.00125 0.00275 1.96112 A10 1.88307 0.00019 -0.00019 0.00084 0.00065 1.88372 A11 1.89230 -0.00033 -0.00145 0.00017 -0.00126 1.89104 A12 1.90040 -0.00033 0.00058 -0.00223 -0.00166 1.89874 A13 1.89960 -0.00001 0.00066 -0.00105 -0.00040 1.89921 A14 1.89134 -0.00018 -0.00146 0.00106 -0.00037 1.89096 A15 1.96123 0.00040 0.00152 -0.00151 0.00002 1.96125 A16 1.88218 0.00014 -0.00009 0.00145 0.00136 1.88354 A17 1.91091 -0.00033 -0.00029 -0.00111 -0.00141 1.90950 A18 1.91680 -0.00003 -0.00044 0.00128 0.00086 1.91766 A19 2.17139 0.00006 0.00026 -0.00050 -0.00025 2.17114 A20 2.02669 -0.00021 0.00020 -0.00112 -0.00092 2.02576 A21 2.08504 0.00015 -0.00044 0.00166 0.00121 2.08625 A22 2.12683 0.00001 0.00004 -0.00004 0.00000 2.12683 A23 2.12689 -0.00001 -0.00007 0.00002 -0.00005 2.12684 A24 2.02945 0.00001 0.00003 0.00002 0.00005 2.02950 D1 -0.00155 -0.00012 -0.00094 -0.00162 -0.00256 -0.00411 D2 3.13392 0.00001 0.00074 -0.00088 -0.00014 3.13378 D3 3.12963 -0.00009 -0.00227 0.00059 -0.00169 3.12795 D4 -0.01808 0.00004 -0.00060 0.00133 0.00073 -0.01735 D5 2.24983 -0.00003 0.01049 -0.00052 0.00997 2.25980 D6 0.18500 0.00006 0.01102 -0.00151 0.00952 0.19452 D7 -1.92683 0.00005 0.00936 0.00076 0.01011 -1.91672 D8 -0.90184 0.00000 0.00919 0.00162 0.01082 -0.89102 D9 -2.96667 0.00009 0.00973 0.00064 0.01037 -2.95630 D10 1.20468 0.00008 0.00806 0.00291 0.01096 1.21565 D11 3.03765 0.00005 0.00621 0.00712 0.01334 3.05099 D12 0.99520 -0.00001 0.00676 0.00538 0.01214 1.00734 D13 -1.12603 -0.00010 0.00728 0.00401 0.01130 -1.11474 D14 -1.12444 0.00017 0.00561 0.00847 0.01408 -1.11036 D15 3.11629 0.00011 0.00616 0.00673 0.01288 3.12917 D16 0.99506 0.00002 0.00668 0.00536 0.01204 1.00710 D17 0.92005 0.00004 0.00490 0.00835 0.01325 0.93330 D18 -1.12241 -0.00002 0.00545 0.00661 0.01205 -1.11035 D19 3.03955 -0.00012 0.00597 0.00523 0.01121 3.05076 D20 -1.94002 0.00000 0.02027 -0.00069 0.01958 -1.92045 D21 1.18933 0.00013 0.02019 0.00349 0.02367 1.21300 D22 0.17300 0.00004 0.02189 -0.00379 0.01811 0.19111 D23 -2.98083 0.00016 0.02181 0.00039 0.02221 -2.95863 D24 2.23653 -0.00001 0.02135 -0.00192 0.01944 2.25597 D25 -0.91730 0.00011 0.02127 0.00226 0.02354 -0.89377 D26 3.12858 0.00001 -0.00105 0.00152 0.00048 3.12906 D27 -0.01829 0.00008 0.00037 0.00078 0.00115 -0.01714 D28 -0.00039 -0.00011 -0.00096 -0.00277 -0.00374 -0.00412 D29 3.13593 -0.00004 0.00046 -0.00351 -0.00306 3.13287 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.047781 0.001800 NO RMS Displacement 0.015543 0.001200 NO Predicted change in Energy=-1.363397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.493898 0.612324 1.806333 2 6 0 2.067847 1.645078 1.110037 3 1 0 3.486263 0.625503 2.221215 4 1 0 2.682607 2.509298 0.944360 5 1 0 1.086229 1.668424 0.672961 6 6 0 1.673737 -0.623623 2.088944 7 1 0 2.242914 -1.510898 1.830809 8 1 0 0.778964 -0.610908 1.476091 9 6 0 1.256019 -0.727556 3.582947 10 1 0 0.596776 -1.580411 3.703366 11 1 0 0.697719 0.165569 3.844426 12 6 0 2.444247 -0.877961 4.502897 13 6 0 2.740080 -1.978586 5.161702 14 1 0 3.077855 -0.014327 4.601703 15 1 0 3.602767 -2.044036 5.797088 16 1 0 2.128970 -2.860367 5.096587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316407 0.000000 3 H 1.075681 2.070303 0.000000 4 H 2.092157 1.073432 2.413484 0.000000 5 H 2.093183 1.074781 3.040549 1.824596 0.000000 6 C 1.509999 2.502116 2.205235 3.484693 2.757473 7 H 2.138145 3.241966 2.502508 4.140182 3.575839 8 H 2.132218 2.623868 3.068124 3.693546 2.436141 9 C 2.546366 3.521894 2.942630 4.412994 3.773271 10 H 3.464952 4.392400 3.925807 5.356167 4.469659 11 H 2.753121 3.397511 3.259192 4.224125 3.530964 12 C 3.081376 4.244868 2.924428 4.918692 4.795488 13 C 4.246401 5.477118 3.998066 6.158765 6.015373 14 H 2.923661 3.995681 2.498580 4.461061 4.715214 15 H 4.920565 6.159057 4.463953 6.717776 6.809699 16 H 4.797763 6.016257 4.718188 6.810346 6.416053 6 7 8 9 10 6 C 0.000000 7 H 1.085289 0.000000 8 H 1.084606 1.754695 0.000000 9 C 1.554778 2.158141 2.163338 0.000000 10 H 2.163711 2.494207 2.435956 1.084649 0.000000 11 H 2.158043 3.041845 2.493697 1.085238 1.754574 12 C 2.546673 2.753398 3.464973 1.510237 2.132096 13 C 3.523472 3.400111 4.393204 2.501995 2.622793 14 H 2.942234 3.258021 3.925589 2.205820 3.068448 15 H 4.414641 4.226677 5.357119 3.484647 3.692506 16 H 3.775735 3.535443 4.471082 2.757178 2.434537 11 12 13 14 15 11 H 0.000000 12 C 2.138434 0.000000 13 C 3.240965 1.316402 0.000000 14 H 2.504172 1.075679 2.070266 0.000000 15 H 4.139390 2.092087 1.073418 2.413337 0.000000 16 H 3.573888 2.093275 1.074818 3.040597 1.824603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512498 -0.438897 0.295904 2 6 0 -2.731172 -0.363911 -0.196173 3 1 0 -1.111279 -1.397183 0.574832 4 1 0 -3.341771 -1.236119 -0.332843 5 1 0 -3.171381 0.574507 -0.480328 6 6 0 -0.598501 0.746180 0.496645 7 1 0 -0.203628 0.740289 1.507532 8 1 0 -1.162136 1.663246 0.363693 9 6 0 0.597988 0.745329 -0.496204 10 1 0 1.162373 1.662192 -0.364687 11 1 0 0.203048 0.738428 -1.507004 12 6 0 1.511889 -0.439872 -0.293973 13 6 0 2.732013 -0.363360 0.194247 14 1 0 1.110051 -1.398993 -0.569104 15 1 0 3.343085 -1.235144 0.331400 16 1 0 3.173326 0.575952 0.473836 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9899024 1.6529175 1.5494063 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4340973371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691528824 A.U. after 10 cycles Convg = 0.5746D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044573 -0.000065245 -0.000041954 2 6 0.000006230 0.000016175 0.000019352 3 1 0.000006819 0.000005927 -0.000041335 4 1 0.000000799 0.000001113 -0.000006577 5 1 0.000007505 -0.000005015 0.000007694 6 6 0.000033653 0.000096398 -0.000201450 7 1 -0.000010166 0.000014433 0.000069054 8 1 -0.000010745 0.000014583 -0.000015551 9 6 0.000149107 -0.000113688 0.000302714 10 1 0.000015450 0.000000416 -0.000049949 11 1 0.000050542 0.000050732 -0.000037678 12 6 -0.000257046 -0.000022035 -0.000004282 13 6 0.000019804 -0.000001976 0.000052351 14 1 -0.000028177 -0.000001675 -0.000013111 15 1 0.000025350 -0.000021427 -0.000006136 16 1 0.000035446 0.000031283 -0.000033143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302714 RMS 0.000076177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204951 RMS 0.000056473 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.49D-05 DEPred=-1.36D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 6.93D-02 DXNew= 2.4000D+00 2.0796D-01 Trust test= 1.09D+00 RLast= 6.93D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00170 0.00348 0.00658 0.01725 0.01865 Eigenvalues --- 0.03150 0.03200 0.03208 0.03274 0.04114 Eigenvalues --- 0.04663 0.05460 0.05698 0.09134 0.09345 Eigenvalues --- 0.12906 0.13143 0.15398 0.16000 0.16000 Eigenvalues --- 0.16005 0.16026 0.16087 0.21260 0.22016 Eigenvalues --- 0.22400 0.25486 0.28863 0.31965 0.33869 Eigenvalues --- 0.35092 0.35185 0.35404 0.35421 0.36381 Eigenvalues --- 0.36656 0.36675 0.36818 0.36823 0.38390 Eigenvalues --- 0.63035 0.63135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.43851241D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00761 -0.01359 0.04509 -0.07047 0.03137 Iteration 1 RMS(Cart)= 0.00708415 RMS(Int)= 0.00002270 Iteration 2 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48765 -0.00001 -0.00004 0.00003 -0.00001 2.48764 R2 2.03274 -0.00001 -0.00003 0.00002 -0.00001 2.03273 R3 2.85348 -0.00004 0.00015 -0.00033 -0.00018 2.85331 R4 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02850 R5 2.03104 -0.00001 0.00001 -0.00003 -0.00001 2.03103 R6 2.05090 -0.00003 -0.00011 -0.00003 -0.00014 2.05076 R7 2.04961 0.00002 0.00003 0.00004 0.00007 2.04967 R8 2.93811 0.00020 0.00040 0.00033 0.00073 2.93884 R9 2.04969 -0.00002 0.00000 -0.00003 -0.00003 2.04966 R10 2.05080 0.00001 -0.00007 0.00000 -0.00007 2.05073 R11 2.85393 -0.00016 0.00003 -0.00051 -0.00048 2.85346 R12 2.48764 0.00002 -0.00002 0.00004 0.00002 2.48766 R13 2.03274 -0.00002 -0.00003 0.00001 -0.00002 2.03271 R14 2.02847 0.00002 0.00000 0.00004 0.00004 2.02850 R15 2.03111 -0.00004 0.00000 -0.00008 -0.00008 2.03103 A1 2.08630 -0.00003 -0.00003 0.00008 0.00006 2.08636 A2 2.17165 0.00001 0.00000 -0.00002 -0.00001 2.17164 A3 2.02520 0.00002 0.00002 -0.00006 -0.00004 2.02516 A4 2.12693 0.00001 0.00001 0.00004 0.00005 2.12698 A5 2.12673 -0.00001 -0.00003 -0.00003 -0.00006 2.12667 A6 2.02952 0.00000 0.00002 -0.00002 0.00000 2.02953 A7 1.91750 -0.00003 0.00000 0.00000 0.00001 1.91751 A8 1.91000 -0.00006 0.00002 0.00004 0.00006 1.91007 A9 1.96112 0.00018 0.00032 0.00012 0.00044 1.96156 A10 1.88372 0.00004 0.00001 0.00031 0.00032 1.88405 A11 1.89104 -0.00009 -0.00045 -0.00021 -0.00066 1.89039 A12 1.89874 -0.00004 0.00008 -0.00026 -0.00019 1.89855 A13 1.89921 -0.00011 0.00000 -0.00075 -0.00075 1.89845 A14 1.89096 -0.00007 -0.00039 -0.00012 -0.00051 1.89045 A15 1.96125 0.00020 0.00019 0.00015 0.00034 1.96159 A16 1.88354 0.00006 0.00000 0.00052 0.00052 1.88406 A17 1.90950 -0.00002 0.00002 0.00050 0.00052 1.91002 A18 1.91766 -0.00006 0.00016 -0.00028 -0.00012 1.91755 A19 2.17114 0.00010 0.00014 0.00018 0.00032 2.17146 A20 2.02576 -0.00007 -0.00011 -0.00031 -0.00042 2.02534 A21 2.08625 -0.00003 -0.00003 0.00012 0.00009 2.08634 A22 2.12683 0.00003 0.00005 0.00013 0.00018 2.12701 A23 2.12684 -0.00003 -0.00006 -0.00012 -0.00018 2.12666 A24 2.02950 0.00000 0.00002 -0.00001 0.00001 2.02951 D1 -0.00411 0.00000 -0.00027 0.00040 0.00013 -0.00399 D2 3.13378 0.00000 0.00009 -0.00039 -0.00030 3.13347 D3 3.12795 0.00001 -0.00081 0.00117 0.00036 3.12831 D4 -0.01735 0.00001 -0.00045 0.00038 -0.00007 -0.01741 D5 2.25980 0.00002 0.00518 0.00057 0.00574 2.26554 D6 0.19452 0.00002 0.00515 0.00016 0.00531 0.19982 D7 -1.91672 0.00000 0.00483 0.00039 0.00521 -1.91151 D8 -0.89102 0.00002 0.00466 0.00132 0.00597 -0.88505 D9 -2.95630 0.00003 0.00463 0.00091 0.00554 -2.95077 D10 1.21565 0.00001 0.00430 0.00114 0.00544 1.22108 D11 3.05099 -0.00002 0.00290 0.00076 0.00366 3.05465 D12 1.00734 0.00001 0.00311 0.00062 0.00373 1.01107 D13 -1.11474 0.00001 0.00305 0.00097 0.00401 -1.11072 D14 -1.11036 0.00000 0.00280 0.00070 0.00350 -1.10686 D15 3.12917 0.00002 0.00301 0.00056 0.00358 3.13275 D16 1.00710 0.00002 0.00295 0.00090 0.00386 1.01096 D17 0.93330 -0.00003 0.00261 0.00082 0.00342 0.93672 D18 -1.11035 0.00000 0.00282 0.00068 0.00350 -1.10686 D19 3.05076 0.00000 0.00276 0.00102 0.00378 3.05454 D20 -1.92045 0.00004 0.01114 0.00036 0.01150 -1.90895 D21 1.21300 0.00002 0.01048 -0.00083 0.00964 1.22264 D22 0.19111 0.00002 0.01128 -0.00015 0.01113 0.20224 D23 -2.95863 0.00000 0.01062 -0.00135 0.00927 -2.94935 D24 2.25597 0.00004 0.01138 0.00061 0.01200 2.26797 D25 -0.89377 0.00002 0.01072 -0.00058 0.01015 -0.88362 D26 3.12906 -0.00003 -0.00106 -0.00087 -0.00193 3.12713 D27 -0.01714 0.00002 -0.00084 0.00017 -0.00067 -0.01780 D28 -0.00412 -0.00001 -0.00038 0.00036 -0.00001 -0.00413 D29 3.13287 0.00004 -0.00016 0.00140 0.00125 3.13412 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.021639 0.001800 NO RMS Displacement 0.007096 0.001200 NO Predicted change in Energy=-1.700474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.495646 0.608211 1.805853 2 6 0 2.070765 1.643580 1.112740 3 1 0 3.489641 0.617012 2.216917 4 1 0 2.688106 2.505721 0.945818 5 1 0 1.087645 1.671070 0.679312 6 6 0 1.672106 -0.625122 2.089558 7 1 0 2.239233 -1.514193 1.833406 8 1 0 0.777716 -0.610929 1.476116 9 6 0 1.252834 -0.726653 3.583693 10 1 0 0.594356 -1.580060 3.704245 11 1 0 0.693428 0.166551 3.842357 12 6 0 2.439766 -0.873678 4.505447 13 6 0 2.743397 -1.976249 5.157433 14 1 0 3.066668 -0.005887 4.610268 15 1 0 3.606021 -2.039434 5.793166 16 1 0 2.139561 -2.862417 5.085136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316403 0.000000 3 H 1.075675 2.070328 0.000000 4 H 2.092187 1.073434 2.413580 0.000000 5 H 2.093139 1.074775 3.040535 1.824594 0.000000 6 C 1.509906 2.502021 2.205119 3.484619 2.757333 7 H 2.138014 3.243342 2.500527 4.141135 3.578266 8 H 2.132208 2.624277 3.067762 3.693821 2.436898 9 C 2.546990 3.520316 2.945644 4.412100 3.769853 10 H 3.465158 4.391757 3.927078 5.355960 4.468042 11 H 2.755069 3.395509 3.265545 4.223789 3.524747 12 C 3.080085 4.240661 2.926049 4.914567 4.789914 13 C 4.239564 5.469473 3.991055 6.150513 6.008163 14 H 2.927102 3.993152 2.508992 4.458663 4.709685 15 H 4.913412 6.150446 4.456434 6.708038 6.801585 16 H 4.788084 6.007385 4.706998 6.800865 6.408613 6 7 8 9 10 6 C 0.000000 7 H 1.085216 0.000000 8 H 1.084640 1.754871 0.000000 9 C 1.555165 2.157940 2.163564 0.000000 10 H 2.163485 2.491987 2.436677 1.084633 0.000000 11 H 2.157977 3.041431 2.492123 1.085199 1.754861 12 C 2.547077 2.755045 3.465298 1.509984 2.132237 13 C 3.519242 3.393646 4.390910 2.501984 2.624328 14 H 2.946563 3.266588 3.927885 2.205301 3.067772 15 H 4.411011 4.221811 5.355077 3.484631 3.693879 16 H 3.767957 3.521561 4.466413 2.757191 2.436998 11 12 13 14 15 11 H 0.000000 12 C 2.138098 0.000000 13 C 3.243978 1.316412 0.000000 14 H 2.500338 1.075665 2.070319 0.000000 15 H 4.141887 2.092214 1.073438 2.413599 0.000000 16 H 3.579169 2.093143 1.074773 3.040525 1.824586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510415 -0.438722 0.298907 2 6 0 -2.727938 -0.366209 -0.196369 3 1 0 -1.109454 -1.395679 0.582706 4 1 0 -3.337970 -1.239155 -0.330851 5 1 0 -3.167865 0.570930 -0.485118 6 6 0 -0.597520 0.747490 0.497245 7 1 0 -0.200523 0.742484 1.507227 8 1 0 -1.162433 1.663869 0.364707 9 6 0 0.597811 0.747916 -0.497603 10 1 0 1.162673 1.664190 -0.364178 11 1 0 0.200887 0.743812 -1.507598 12 6 0 1.510835 -0.438458 -0.300231 13 6 0 2.727322 -0.366399 0.197672 14 1 0 1.110646 -1.395099 -0.586137 15 1 0 3.337200 -1.239423 0.332386 16 1 0 3.166263 0.570363 0.489127 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373000 1.6563297 1.5526090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4669144124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691530292 A.U. after 9 cycles Convg = 0.5726D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000722 -0.000046486 -0.000013525 2 6 0.000010243 0.000005907 -0.000014023 3 1 0.000002588 0.000011185 0.000000712 4 1 -0.000005749 0.000004944 0.000010653 5 1 -0.000003546 0.000002352 0.000005447 6 6 0.000007525 0.000050290 -0.000040844 7 1 0.000009088 -0.000002576 0.000004696 8 1 0.000004387 -0.000011563 0.000015779 9 6 0.000011372 -0.000028939 0.000091331 10 1 -0.000004211 0.000012462 -0.000005098 11 1 -0.000005834 0.000013442 -0.000002853 12 6 -0.000025929 -0.000029503 -0.000077899 13 6 0.000033442 -0.000004531 -0.000013560 14 1 -0.000007385 0.000012063 0.000014584 15 1 -0.000015607 0.000008944 0.000015948 16 1 -0.000009663 0.000002009 0.000008651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091331 RMS 0.000023990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050601 RMS 0.000011909 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.47D-06 DEPred=-1.70D-06 R= 8.63D-01 SS= 1.41D+00 RLast= 3.16D-02 DXNew= 2.4000D+00 9.4731D-02 Trust test= 8.63D-01 RLast= 3.16D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00186 0.00343 0.00654 0.01744 0.01870 Eigenvalues --- 0.03143 0.03201 0.03250 0.03382 0.04116 Eigenvalues --- 0.04657 0.05454 0.05701 0.08868 0.09298 Eigenvalues --- 0.12955 0.13117 0.15392 0.15996 0.16002 Eigenvalues --- 0.16004 0.16012 0.16065 0.21338 0.21906 Eigenvalues --- 0.22448 0.25635 0.27679 0.31709 0.33864 Eigenvalues --- 0.35091 0.35193 0.35374 0.35422 0.36382 Eigenvalues --- 0.36657 0.36689 0.36819 0.36828 0.38364 Eigenvalues --- 0.63039 0.63144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.97483702D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84389 0.19384 -0.04471 0.00835 -0.00137 Iteration 1 RMS(Cart)= 0.00041080 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48764 0.00001 0.00000 0.00001 0.00001 2.48766 R2 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 R3 2.85331 -0.00001 0.00003 -0.00008 -0.00005 2.85326 R4 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R5 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 R6 2.05076 0.00001 0.00001 0.00000 0.00001 2.05077 R7 2.04967 -0.00001 -0.00002 -0.00001 -0.00003 2.04965 R8 2.93884 0.00004 -0.00001 0.00014 0.00013 2.93897 R9 2.04966 -0.00001 0.00000 -0.00002 -0.00002 2.04964 R10 2.05073 0.00001 0.00001 0.00001 0.00003 2.05076 R11 2.85346 -0.00005 -0.00004 -0.00011 -0.00014 2.85331 R12 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R13 2.03271 0.00001 0.00001 0.00001 0.00002 2.03273 R14 2.02850 0.00000 0.00000 0.00000 -0.00001 2.02850 R15 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 A1 2.08636 -0.00001 -0.00001 -0.00004 -0.00005 2.08630 A2 2.17164 0.00000 -0.00001 0.00003 0.00001 2.17165 A3 2.02516 0.00001 0.00002 0.00001 0.00003 2.02519 A4 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A5 2.12667 0.00000 0.00000 -0.00001 -0.00001 2.12666 A6 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A7 1.91751 -0.00001 -0.00005 0.00001 -0.00004 1.91747 A8 1.91007 0.00001 0.00001 0.00010 0.00011 1.91018 A9 1.96156 0.00002 0.00001 0.00004 0.00005 1.96161 A10 1.88405 0.00000 -0.00001 0.00003 0.00002 1.88407 A11 1.89039 0.00000 0.00002 -0.00008 -0.00006 1.89033 A12 1.89855 -0.00002 0.00002 -0.00011 -0.00009 1.89847 A13 1.89845 0.00000 0.00018 -0.00021 -0.00002 1.89843 A14 1.89045 0.00000 0.00004 -0.00012 -0.00009 1.89037 A15 1.96159 -0.00001 -0.00008 0.00003 -0.00005 1.96153 A16 1.88406 0.00000 0.00000 0.00000 0.00000 1.88406 A17 1.91002 0.00001 -0.00011 0.00027 0.00015 1.91017 A18 1.91755 0.00001 -0.00002 0.00003 0.00001 1.91755 A19 2.17146 0.00002 -0.00006 0.00017 0.00012 2.17158 A20 2.02534 -0.00001 0.00002 -0.00009 -0.00008 2.02526 A21 2.08634 -0.00001 0.00004 -0.00008 -0.00004 2.08631 A22 2.12701 0.00000 -0.00002 0.00003 0.00000 2.12702 A23 2.12666 0.00000 0.00002 -0.00004 -0.00002 2.12664 A24 2.02951 0.00000 0.00000 0.00001 0.00001 2.02952 D1 -0.00399 -0.00001 -0.00016 0.00012 -0.00003 -0.00402 D2 3.13347 0.00001 0.00005 0.00031 0.00036 3.13383 D3 3.12831 -0.00002 -0.00021 -0.00028 -0.00049 3.12782 D4 -0.01741 0.00000 0.00000 -0.00009 -0.00010 -0.01751 D5 2.26554 0.00001 0.00028 0.00061 0.00089 2.26643 D6 0.19982 0.00000 0.00032 0.00050 0.00082 0.20065 D7 -1.91151 0.00001 0.00028 0.00055 0.00082 -1.91068 D8 -0.88505 0.00000 0.00023 0.00022 0.00045 -0.88460 D9 -2.95077 0.00000 0.00027 0.00011 0.00038 -2.95039 D10 1.22108 0.00000 0.00023 0.00016 0.00038 1.22147 D11 3.05465 0.00000 0.00022 -0.00050 -0.00028 3.05436 D12 1.01107 0.00000 0.00010 -0.00032 -0.00022 1.01085 D13 -1.11072 0.00000 0.00015 -0.00029 -0.00014 -1.11086 D14 -1.10686 0.00000 0.00017 -0.00051 -0.00034 -1.10720 D15 3.13275 0.00000 0.00006 -0.00033 -0.00028 3.13247 D16 1.01096 0.00000 0.00011 -0.00030 -0.00020 1.01076 D17 0.93672 -0.00001 0.00018 -0.00057 -0.00039 0.93633 D18 -1.10686 -0.00001 0.00006 -0.00040 -0.00034 -1.10719 D19 3.05454 0.00000 0.00011 -0.00036 -0.00025 3.05429 D20 -1.90895 -0.00001 0.00055 -0.00038 0.00017 -1.90878 D21 1.22264 0.00001 0.00104 -0.00021 0.00082 1.22347 D22 0.20224 -0.00001 0.00065 -0.00044 0.00021 0.20245 D23 -2.94935 0.00001 0.00114 -0.00027 0.00087 -2.94849 D24 2.26797 0.00000 0.00057 -0.00026 0.00031 2.26828 D25 -0.88362 0.00001 0.00106 -0.00010 0.00096 -0.88266 D26 3.12713 0.00003 0.00032 0.00050 0.00082 3.12795 D27 -0.01780 0.00000 0.00020 -0.00015 0.00005 -0.01776 D28 -0.00413 0.00001 -0.00018 0.00032 0.00014 -0.00399 D29 3.13412 -0.00002 -0.00030 -0.00033 -0.00063 3.13349 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-6.900969D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0757 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5099 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0748 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5552 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.51 -DE/DX = -0.0001 ! ! 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) 119.5394 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.4256 -DE/DX = 0.0 ! ! A3 A(3,1,6) 116.033 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8671 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8491 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2834 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.865 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.4387 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.3892 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9479 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3113 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7791 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7734 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.315 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3907 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9488 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.436 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8672 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.4156 -DE/DX = 0.0 ! ! A20 A(9,12,14) 116.0433 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5386 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8687 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8487 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2823 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.2284 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.5349 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.2391 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.9977 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 129.806 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 11.449 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -109.5214 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -50.7096 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -169.0666 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 69.963 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 175.0184 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 57.93 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -63.6396 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -63.4182 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.4934 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.9237 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 53.6701 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -63.4183 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 175.0121 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -109.3748 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 70.0522 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 11.5875 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -168.9855 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 129.9453 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -50.6277 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.1714 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.0201 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2368 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.5716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.495646 0.608211 1.805853 2 6 0 2.070765 1.643580 1.112740 3 1 0 3.489641 0.617012 2.216917 4 1 0 2.688106 2.505721 0.945818 5 1 0 1.087645 1.671070 0.679312 6 6 0 1.672106 -0.625122 2.089558 7 1 0 2.239233 -1.514193 1.833406 8 1 0 0.777716 -0.610929 1.476116 9 6 0 1.252834 -0.726653 3.583693 10 1 0 0.594356 -1.580060 3.704245 11 1 0 0.693428 0.166551 3.842357 12 6 0 2.439766 -0.873678 4.505447 13 6 0 2.743397 -1.976249 5.157433 14 1 0 3.066668 -0.005887 4.610268 15 1 0 3.606021 -2.039434 5.793166 16 1 0 2.139561 -2.862417 5.085136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316403 0.000000 3 H 1.075675 2.070328 0.000000 4 H 2.092187 1.073434 2.413580 0.000000 5 H 2.093139 1.074775 3.040535 1.824594 0.000000 6 C 1.509906 2.502021 2.205119 3.484619 2.757333 7 H 2.138014 3.243342 2.500527 4.141135 3.578266 8 H 2.132208 2.624277 3.067762 3.693821 2.436898 9 C 2.546990 3.520316 2.945644 4.412100 3.769853 10 H 3.465158 4.391757 3.927078 5.355960 4.468042 11 H 2.755069 3.395509 3.265545 4.223789 3.524747 12 C 3.080085 4.240661 2.926049 4.914567 4.789914 13 C 4.239564 5.469473 3.991055 6.150513 6.008163 14 H 2.927102 3.993152 2.508992 4.458663 4.709685 15 H 4.913412 6.150446 4.456434 6.708038 6.801585 16 H 4.788084 6.007385 4.706998 6.800865 6.408613 6 7 8 9 10 6 C 0.000000 7 H 1.085216 0.000000 8 H 1.084640 1.754871 0.000000 9 C 1.555165 2.157940 2.163564 0.000000 10 H 2.163485 2.491987 2.436677 1.084633 0.000000 11 H 2.157977 3.041431 2.492123 1.085199 1.754861 12 C 2.547077 2.755045 3.465298 1.509984 2.132237 13 C 3.519242 3.393646 4.390910 2.501984 2.624328 14 H 2.946563 3.266588 3.927885 2.205301 3.067772 15 H 4.411011 4.221811 5.355077 3.484631 3.693879 16 H 3.767957 3.521561 4.466413 2.757191 2.436998 11 12 13 14 15 11 H 0.000000 12 C 2.138098 0.000000 13 C 3.243978 1.316412 0.000000 14 H 2.500338 1.075665 2.070319 0.000000 15 H 4.141887 2.092214 1.073438 2.413599 0.000000 16 H 3.579169 2.093143 1.074773 3.040525 1.824586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510415 -0.438722 0.298907 2 6 0 -2.727938 -0.366209 -0.196369 3 1 0 -1.109454 -1.395679 0.582706 4 1 0 -3.337970 -1.239155 -0.330851 5 1 0 -3.167865 0.570930 -0.485118 6 6 0 -0.597520 0.747490 0.497245 7 1 0 -0.200523 0.742484 1.507227 8 1 0 -1.162433 1.663869 0.364707 9 6 0 0.597811 0.747916 -0.497603 10 1 0 1.162673 1.664190 -0.364178 11 1 0 0.200887 0.743812 -1.507598 12 6 0 1.510835 -0.438458 -0.300231 13 6 0 2.727322 -0.366399 0.197672 14 1 0 1.110646 -1.395099 -0.586137 15 1 0 3.337200 -1.239423 0.332386 16 1 0 3.166263 0.570363 0.489127 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373000 1.6563297 1.5526090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17196 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97619 -0.86650 Alpha occ. eigenvalues -- -0.77539 -0.73717 -0.65877 -0.64045 -0.61204 Alpha occ. eigenvalues -- -0.56499 -0.55841 -0.53462 -0.50905 -0.47431 Alpha occ. eigenvalues -- -0.45902 -0.37322 -0.35206 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29463 0.31107 Alpha virt. eigenvalues -- 0.32004 0.33531 0.34622 0.36223 0.37546 Alpha virt. eigenvalues -- 0.38048 0.39776 0.45089 0.49778 0.52816 Alpha virt. eigenvalues -- 0.58398 0.61658 0.85083 0.89126 0.94311 Alpha virt. eigenvalues -- 0.94645 0.98748 1.01039 1.02238 1.03406 Alpha virt. eigenvalues -- 1.09216 1.09391 1.11378 1.11961 1.13216 Alpha virt. eigenvalues -- 1.19801 1.20944 1.28278 1.30804 1.33160 Alpha virt. eigenvalues -- 1.34872 1.37779 1.39428 1.41416 1.43196 Alpha virt. eigenvalues -- 1.43666 1.45676 1.63140 1.64853 1.67828 Alpha virt. eigenvalues -- 1.72746 1.76909 1.99128 2.09018 2.35743 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292888 0.541353 0.398303 -0.051314 -0.054863 0.269570 2 C 0.541353 5.196511 -0.041771 0.396484 0.399741 -0.081007 3 H 0.398303 -0.041771 0.454059 -0.001997 0.002279 -0.038326 4 H -0.051314 0.396484 -0.001997 0.466170 -0.021692 0.002589 5 H -0.054863 0.399741 0.002279 -0.021692 0.469882 -0.001878 6 C 0.269570 -0.081007 -0.038326 0.002589 -0.001878 5.452928 7 H -0.046035 0.001468 -0.000697 -0.000060 0.000056 0.382234 8 H -0.050756 0.001134 0.002160 0.000060 0.002311 0.391614 9 C -0.089706 0.000621 -0.000607 -0.000067 0.000052 0.249651 10 H 0.003777 -0.000035 -0.000032 0.000001 -0.000002 -0.039400 11 H -0.000133 0.001353 0.000242 -0.000012 0.000084 -0.048021 12 C 0.000226 0.000114 0.001731 0.000002 0.000000 -0.089703 13 C 0.000114 0.000000 0.000111 0.000000 0.000000 0.000616 14 H 0.001722 0.000110 0.000277 -0.000002 0.000000 -0.000596 15 H 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000053 7 8 9 10 11 12 1 C -0.046035 -0.050756 -0.089706 0.003777 -0.000133 0.000226 2 C 0.001468 0.001134 0.000621 -0.000035 0.001353 0.000114 3 H -0.000697 0.002160 -0.000607 -0.000032 0.000242 0.001731 4 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 5 H 0.000056 0.002311 0.000052 -0.000002 0.000084 0.000000 6 C 0.382234 0.391614 0.249651 -0.039400 -0.048021 -0.089703 7 H 0.503028 -0.022052 -0.048036 -0.000594 0.003401 -0.000135 8 H -0.022052 0.496430 -0.039388 -0.002238 -0.000593 0.003776 9 C -0.048036 -0.039388 5.452893 0.391617 0.382231 0.269632 10 H -0.000594 -0.002238 0.391617 0.496416 -0.022055 -0.050742 11 H 0.003401 -0.000593 0.382231 -0.022055 0.503021 -0.046015 12 C -0.000135 0.003776 0.269632 -0.050742 -0.046015 5.292907 13 C 0.001362 -0.000035 -0.081055 0.001127 0.001480 0.541284 14 H 0.000241 -0.000032 -0.038301 0.002159 -0.000703 0.398319 15 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051304 16 H 0.000085 -0.000002 -0.001880 0.002310 0.000056 -0.054863 13 14 15 16 1 C 0.000114 0.001722 0.000002 0.000000 2 C 0.000000 0.000110 0.000000 0.000000 3 H 0.000111 0.000277 -0.000002 0.000000 4 H 0.000000 -0.000002 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000616 -0.000596 -0.000067 0.000053 7 H 0.001362 0.000241 -0.000012 0.000085 8 H -0.000035 -0.000032 0.000001 -0.000002 9 C -0.081055 -0.038301 0.002588 -0.001880 10 H 0.001127 0.002159 0.000060 0.002310 11 H 0.001480 -0.000703 -0.000060 0.000056 12 C 0.541284 0.398319 -0.051304 -0.054863 13 C 5.196591 -0.041781 0.396478 0.399742 14 H -0.041781 0.454045 -0.001996 0.002279 15 H 0.396478 -0.001996 0.466165 -0.021694 16 H 0.399742 0.002279 -0.021694 0.469881 Mulliken atomic charges: 1 1 C -0.215147 2 C -0.416074 3 H 0.224270 4 H 0.209839 5 H 0.204031 6 C -0.450255 7 H 0.225746 8 H 0.217609 9 C -0.450245 10 H 0.217632 11 H 0.225723 12 C -0.215229 13 C -0.416034 14 H 0.224260 15 H 0.209841 16 H 0.204033 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009123 2 C -0.002205 6 C -0.006900 9 C -0.006890 12 C 0.009032 13 C -0.002160 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1281 Z= 0.0011 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8380 YY= -36.5657 ZZ= -41.5256 XY= -0.0028 XZ= 2.1787 YZ= 0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1384 YY= 2.4107 ZZ= -2.5491 XY= -0.0028 XZ= 2.1787 YZ= 0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0358 YYY= -1.6822 ZZZ= 0.0002 XYY= -0.0007 XXY= -0.4853 XXZ= 0.0265 XZZ= 0.0138 YZZ= 1.2961 YYZ= -0.0015 XYZ= 0.7457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4085 YYYY= -147.3199 ZZZZ= -92.3315 XXXY= -0.0292 XXXZ= 35.2077 YYYX= -0.0056 YYYZ= 0.0103 ZZZX= 2.2360 ZZZY= 0.0049 XXYY= -156.3824 XXZZ= -180.4259 YYZZ= -42.7006 XXYZ= 0.0119 YYXZ= 1.9418 ZZXY= -0.0030 N-N= 2.164669144124D+02 E-N=-9.711207884666D+02 KE= 2.312814869674D+02 1|1|UNPC-CHWS-LAP68|FOpt|RHF|3-21G|C6H10|MAW210|03-Dec-2012|0||# opt h f/3-21g geom=connectivity||hexadiene_gauche4_321G||0,1|C,2.495646032,0 .6082108941,1.8058533101|C,2.0707650199,1.6435797895,1.1127404733|H,3. 4896412433,0.6170123616,2.2169170918|H,2.6881062394,2.5057207105,0.945 8182335|H,1.0876448161,1.6710696794,0.6793118623|C,1.6721061717,-0.625 1216261,2.0895578191|H,2.2392333425,-1.514192543,1.8334058912|H,0.7777 164732,-0.6109291881,1.4761162742|C,1.2528344688,-0.7266531774,3.58369 31823|H,0.5943564678,-1.580059542,3.704245205|H,0.6934275879,0.1665511 045,3.8423571418|C,2.4397655864,-0.8736780375,4.5054467819|C,2.7433974 046,-1.9762494403,5.1574325819|H,3.0666680159,-0.0058867501,4.61026823 39|H,3.6060212634,-2.0394335851,5.793166095|H,2.1395612971,-2.86241709 02,5.0851363926||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6915303|RM SD=5.726e-009|RMSF=2.399e-005|Dipole=-0.0424882,-0.0232969,-0.0138351| Quadrupole=0.91109,0.9188821,-1.8299721,0.7125585,1.5612093,-0.75788|P G=C01 [X(C6H10)]||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 22:12:33 2012.