Entering Link 1 = C:\G09W\l1.exe PID= 2500. 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 09-Mar-2013 ****************************************** %chk=rl_gauche15hexadieneopt5.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; -------------------------------- 15hexadiene optimization gauche5 -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.20144 2.27119 -0.5846 C 0.56444 1.16252 -0.44016 H -0.74076 2.6617 0.25298 H -0.26682 2.75601 -1.53621 H 1.10376 0.772 -1.27773 C -0.44892 -0.59959 1.04049 C 0.65855 0.46474 0.92946 H -0.38353 -1.08442 1.9921 H -1.40564 -0.13019 0.94433 H 1.61527 -0.00466 1.02561 H 0.53668 1.18881 1.70777 C -0.27352 -1.64172 -0.07969 C 0.27659 -1.27789 -1.26358 H -0.58598 -2.65305 0.07673 H 0.39846 -2.00196 -2.04189 H 0.58905 -0.26655 -1.42001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,7) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A8 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A10 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A11 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A12 A(9,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,6) 109.4712 estimate D2E/DX2 ! ! A14 A(2,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(2,7,11) 109.4712 estimate D2E/DX2 ! ! A16 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A17 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9998 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -0.0002 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,7) 179.9998 estimate D2E/DX2 ! ! D5 D(1,2,7,6) 90.0 estimate D2E/DX2 ! ! D6 D(1,2,7,10) -150.0 estimate D2E/DX2 ! ! D7 D(1,2,7,11) -30.0 estimate D2E/DX2 ! ! D8 D(5,2,7,6) -90.0 estimate D2E/DX2 ! ! D9 D(5,2,7,10) 30.0 estimate D2E/DX2 ! ! D10 D(5,2,7,11) 150.0 estimate D2E/DX2 ! ! D11 D(8,6,7,2) 180.0 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D13 D(8,6,7,11) -60.0 estimate D2E/DX2 ! ! D14 D(9,6,7,2) -60.0 estimate D2E/DX2 ! ! D15 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D16 D(9,6,7,11) 60.0 estimate D2E/DX2 ! ! D17 D(12,6,7,2) 60.0 estimate D2E/DX2 ! ! D18 D(12,6,7,10) -60.0 estimate D2E/DX2 ! ! D19 D(12,6,7,11) 180.0 estimate D2E/DX2 ! ! D20 D(7,6,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(7,6,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(8,6,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(8,6,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(9,6,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(9,6,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(6,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(6,12,13,16) -0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201438 2.271186 -0.584595 2 6 0 0.564443 1.162524 -0.440157 3 1 0 -0.740760 2.661704 0.252977 4 1 0 -0.266818 2.756013 -1.536209 5 1 0 1.103763 0.772004 -1.277730 6 6 0 -0.448917 -0.599591 1.040490 7 6 0 0.658546 0.464738 0.929456 8 1 0 -0.383535 -1.084417 1.992104 9 1 0 -1.405641 -0.130195 0.944333 10 1 0 1.615269 -0.004659 1.025613 11 1 0 0.536675 1.188811 1.707765 12 6 0 -0.273515 -1.641715 -0.079694 13 6 0 0.276587 -1.277887 -1.263579 14 1 0 -0.585980 -2.653049 0.076735 15 1 0 0.398458 -2.001961 -2.041888 16 1 0 0.589049 -0.266553 -1.420008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 3.308098 2.514809 3.367699 4.234692 3.109057 7 C 2.509019 1.540000 2.691159 3.490808 2.272510 8 H 4.234691 3.444314 4.145551 5.216466 4.043534 9 H 3.091012 2.732978 2.952074 3.972430 3.471114 10 H 3.327561 2.148263 3.641062 4.210284 2.483995 11 H 2.640315 2.148263 2.432625 3.691218 3.067328 12 C 3.946000 2.948875 4.341475 4.632655 3.026256 13 C 3.644921 2.591620 4.342271 4.079457 2.210537 14 H 4.983304 4.018613 5.319927 5.653442 4.052258 15 H 4.554488 3.550642 5.321090 4.830799 2.962477 16 H 2.786198 1.732909 3.625184 3.143551 1.167807 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 2.468846 2.468846 1.747303 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 2.827019 3.327561 3.003658 2.941697 14 H 2.272510 3.463607 2.483995 2.790944 3.572092 15 H 3.490808 3.870547 4.210284 3.959267 3.857384 16 H 2.691159 2.461625 3.641062 3.096367 2.665104 11 12 13 14 15 11 H 0.000000 12 C 3.444314 0.000000 13 C 3.870547 1.355200 0.000000 14 H 4.322095 1.070000 2.105120 0.000000 15 H 4.925447 2.105120 1.070000 2.425200 0.000000 16 H 3.450187 2.105120 1.070000 3.052261 1.853294 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 -2.193374 0.375489 -0.479433 2 6 0 -1.127689 0.384301 0.357708 3 1 0 -2.514968 -0.541920 -0.926465 4 1 0 -2.713193 1.285940 -0.693366 5 1 0 -0.806093 1.301711 0.804738 6 6 0 0.753236 -1.123329 -0.358837 7 6 0 -0.379541 -0.926068 0.665615 8 1 0 1.273054 -2.033780 -0.144902 9 1 0 0.338610 -1.172383 -1.344017 10 1 0 0.035085 -0.877014 1.650795 11 1 0 -1.061410 -1.748516 0.606167 12 6 0 1.734618 0.060381 -0.273276 13 6 0 1.288616 1.284810 0.098777 14 1 0 2.768629 -0.083921 -0.507581 15 1 0 1.970485 2.107258 0.158226 16 1 0 0.254605 1.429113 0.333080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7504949 2.7155284 2.1506054 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 226.5429868872 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) = -231.626550716 A.U. after 12 cycles Convg = 0.7601D-08 -V/T = 2.0012 ********************************************************************** 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 -- -11.17933 -11.17341 -11.16868 -11.16553 -11.15913 Alpha occ. eigenvalues -- -11.14347 -1.10855 -1.02906 -0.97379 -0.88045 Alpha occ. eigenvalues -- -0.79011 -0.74095 -0.66693 -0.64764 -0.59079 Alpha occ. eigenvalues -- -0.57907 -0.55730 -0.51721 -0.51496 -0.47740 Alpha occ. eigenvalues -- -0.44989 -0.35869 -0.33684 Alpha virt. eigenvalues -- 0.17719 0.18354 0.27945 0.28527 0.31671 Alpha virt. eigenvalues -- 0.33778 0.34709 0.35776 0.36508 0.37828 Alpha virt. eigenvalues -- 0.39472 0.42350 0.47302 0.49675 0.55658 Alpha virt. eigenvalues -- 0.58304 0.60322 0.87467 0.91436 0.93300 Alpha virt. eigenvalues -- 0.95384 1.00558 1.01262 1.02601 1.04658 Alpha virt. eigenvalues -- 1.06732 1.08952 1.10307 1.11515 1.14380 Alpha virt. eigenvalues -- 1.18816 1.23644 1.27899 1.32791 1.34463 Alpha virt. eigenvalues -- 1.35695 1.39456 1.40257 1.40822 1.43978 Alpha virt. eigenvalues -- 1.45866 1.48801 1.63850 1.66977 1.75475 Alpha virt. eigenvalues -- 1.77063 1.83985 2.04499 2.09229 2.34578 Alpha virt. eigenvalues -- 2.55315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211272 0.524527 0.402106 0.395747 -0.037664 0.000515 2 C 0.524527 5.469761 -0.055184 -0.051170 0.419745 -0.103884 3 H 0.402106 -0.055184 0.462887 -0.018399 0.001827 0.000136 4 H 0.395747 -0.051170 -0.018399 0.462086 -0.001118 -0.000050 5 H -0.037664 0.419745 0.001827 -0.001118 0.456724 0.001263 6 C 0.000515 -0.103884 0.000136 -0.000050 0.001263 5.457906 7 C -0.084621 0.268763 -0.001446 0.002383 -0.029298 0.253817 8 H -0.000065 0.004492 -0.000007 0.000001 -0.000064 0.384214 9 H 0.003218 -0.001692 0.000316 -0.000019 0.000129 0.380742 10 H 0.002750 -0.044371 0.000055 -0.000053 -0.001259 -0.045962 11 H -0.000914 -0.042953 0.001168 0.000061 0.001225 -0.042278 12 C 0.000144 0.011256 0.000027 -0.000008 0.004013 0.272788 13 C -0.000338 -0.093604 -0.000129 0.000050 -0.045116 -0.086149 14 H -0.000005 -0.000104 0.000000 0.000000 -0.000044 -0.031069 15 H -0.000001 0.000827 0.000000 0.000000 0.000998 0.002619 16 H 0.001436 -0.045044 -0.000018 0.000063 -0.023325 0.000245 7 8 9 10 11 12 1 C -0.084621 -0.000065 0.003218 0.002750 -0.000914 0.000144 2 C 0.268763 0.004492 -0.001692 -0.044371 -0.042953 0.011256 3 H -0.001446 -0.000007 0.000316 0.000055 0.001168 0.000027 4 H 0.002383 0.000001 -0.000019 -0.000053 0.000061 -0.000008 5 H -0.029298 -0.000064 0.000129 -0.001259 0.001225 0.004013 6 C 0.253817 0.384214 0.380742 -0.045962 -0.042278 0.272788 7 C 5.436590 -0.039658 -0.043901 0.384273 0.395161 -0.089132 8 H -0.039658 0.504926 -0.023438 -0.001501 -0.002090 -0.044310 9 H -0.043901 -0.023438 0.488450 0.003308 -0.000357 -0.044084 10 H 0.384273 -0.001501 0.003308 0.488024 -0.019902 0.000241 11 H 0.395161 -0.002090 -0.000357 -0.019902 0.475941 0.004038 12 C -0.089132 -0.044310 -0.044084 0.000241 0.004038 5.295807 13 C -0.001132 0.002778 -0.000671 0.003020 -0.000194 0.531104 14 H 0.002058 -0.001484 0.000583 -0.000001 -0.000030 0.402876 15 H 0.000054 -0.000045 -0.000055 -0.000041 0.000001 -0.046313 16 H -0.009228 -0.000063 0.000105 0.000461 0.000260 -0.066294 13 14 15 16 1 C -0.000338 -0.000005 -0.000001 0.001436 2 C -0.093604 -0.000104 0.000827 -0.045044 3 H -0.000129 0.000000 0.000000 -0.000018 4 H 0.000050 0.000000 0.000000 0.000063 5 H -0.045116 -0.000044 0.000998 -0.023325 6 C -0.086149 -0.031069 0.002619 0.000245 7 C -0.001132 0.002058 0.000054 -0.009228 8 H 0.002778 -0.001484 -0.000045 -0.000063 9 H -0.000671 0.000583 -0.000055 0.000105 10 H 0.003020 -0.000001 -0.000041 0.000461 11 H -0.000194 -0.000030 0.000001 0.000260 12 C 0.531104 0.402876 -0.046313 -0.066294 13 C 5.321164 -0.040725 0.396705 0.417370 14 H -0.040725 0.445440 -0.002012 0.002235 15 H 0.396705 -0.002012 0.467251 -0.022245 16 H 0.417370 0.002235 -0.022245 0.547837 Mulliken atomic charges: 1 1 C -0.418106 2 C -0.261366 3 H 0.206660 4 H 0.210428 5 H 0.251965 6 C -0.444852 7 C -0.444683 8 H 0.216314 9 H 0.237364 10 H 0.230957 11 H 0.230864 12 C -0.232154 13 C -0.404134 14 H 0.222281 15 H 0.202257 16 H 0.196205 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001018 2 C -0.009401 6 C 0.008826 7 C 0.017139 12 C -0.009873 13 C -0.005672 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 639.7769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0455 Y= -0.4215 Z= 0.0890 Tot= 0.4332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1710 YY= -36.6808 ZZ= -41.0303 XY= -0.6160 XZ= 0.8823 YZ= 1.1763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2103 YY= 2.2799 ZZ= -2.0696 XY= -0.6160 XZ= 0.8823 YZ= 1.1763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1008 YYY= 1.2263 ZZZ= 1.0527 XYY= -1.6808 XXY= -0.3595 XXZ= -7.0630 XZZ= -1.2294 YZZ= -2.3491 YYZ= 1.5960 XYZ= 0.3326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -517.8506 YYYY= -240.7782 ZZZZ= -104.8948 XXXY= -1.3338 XXXZ= 8.3570 YYYX= 0.2173 YYYZ= 2.4101 ZZZX= 1.7687 ZZZY= 2.0503 XXYY= -118.7678 XXZZ= -111.9790 YYZZ= -61.0536 XXYZ= -0.3382 YYXZ= 2.8333 ZZXY= -1.4394 N-N= 2.265429868872D+02 E-N=-9.912654768741D+02 KE= 2.313447876150D+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 0.031631403 -0.043089696 -0.000039624 2 6 -0.019512388 0.084797025 0.026158375 3 1 -0.004013777 0.003640108 -0.001303249 4 1 -0.003366085 0.004535997 0.000272975 5 1 0.015662158 0.042723548 0.016480423 6 6 0.013619964 -0.017724756 -0.015316375 7 6 -0.006605766 -0.000509309 -0.024888002 8 1 -0.001905316 -0.004254109 0.010123771 9 1 -0.009744884 0.004332651 0.001312109 10 1 0.008109300 -0.004743213 0.003279926 11 1 0.000720331 0.008004084 0.005104085 12 6 0.019048361 0.028009698 -0.034273368 13 6 -0.022404518 -0.038661244 0.030740174 14 1 -0.002979530 -0.001595086 0.003090736 15 1 0.000216515 -0.001846180 -0.003562009 16 1 -0.018475768 -0.063619518 -0.017179946 ------------------------------------------------------------------- Cartesian Forces: Max 0.084797025 RMS 0.022971753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.294186203 RMS 0.063539350 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 761843 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-4.30510382D-01 EMin= 2.36824026D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.26302527 RMS(Int)= 0.01399195 Iteration 2 RMS(Cart)= 0.03799367 RMS(Int)= 0.00083089 Iteration 3 RMS(Cart)= 0.00072958 RMS(Int)= 0.00078548 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00078548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04215 0.00000 -0.01701 -0.01701 2.54394 R2 2.02201 0.00233 0.00000 0.00114 0.00114 2.02314 R3 2.02201 0.00202 0.00000 0.00098 0.00098 2.02299 R4 2.02201 -0.02060 0.00000 -0.01004 -0.01004 2.01196 R5 2.91018 0.00374 0.00000 0.00205 0.00205 2.91223 R6 2.91018 0.08037 0.00000 0.04395 0.04395 2.95413 R7 2.02201 0.01081 0.00000 0.00527 0.00527 2.02728 R8 2.02201 0.01050 0.00000 0.00512 0.00512 2.02712 R9 2.91018 0.06520 0.00000 0.03565 0.03565 2.94583 R10 2.02201 0.00963 0.00000 0.00469 0.00469 2.02670 R11 2.02201 0.00905 0.00000 0.00441 0.00441 2.02642 R12 2.56096 -0.05320 0.00000 -0.02147 -0.02147 2.53949 R13 2.02201 0.00283 0.00000 0.00138 0.00138 2.02339 R14 2.02201 0.00386 0.00000 0.00188 0.00188 2.02389 R15 2.02201 -0.06302 0.00000 -0.03072 -0.03072 1.99128 A1 2.09440 0.00301 0.00000 0.00199 0.00199 2.09639 A2 2.09440 0.00384 0.00000 0.00254 0.00254 2.09694 A3 2.09440 -0.00684 0.00000 -0.00454 -0.00454 2.08986 A4 2.09440 -0.01531 0.00000 -0.01022 -0.01024 2.08416 A5 2.09440 -0.00216 0.00000 -0.00130 -0.00132 2.09307 A6 2.09440 0.01748 0.00000 0.01152 0.01150 2.10589 A7 1.91063 -0.08590 0.00000 -0.05300 -0.05111 1.85952 A8 1.91063 -0.07134 0.00000 -0.03907 -0.04089 1.86974 A9 1.91063 0.29419 0.00000 0.17921 0.17991 2.09054 A10 1.91063 0.03748 0.00000 0.01544 0.01234 1.92297 A11 1.91063 -0.11176 0.00000 -0.07074 -0.06938 1.84126 A12 1.91063 -0.06267 0.00000 -0.03184 -0.03349 1.87715 A13 1.91063 0.18988 0.00000 0.11565 0.11580 2.02643 A14 1.91063 -0.03027 0.00000 -0.01217 -0.01356 1.89707 A15 1.91063 -0.08307 0.00000 -0.05462 -0.05350 1.85713 A16 1.91063 -0.03742 0.00000 -0.01806 -0.01951 1.89112 A17 1.91063 -0.06355 0.00000 -0.04096 -0.03963 1.87100 A18 1.91063 0.02443 0.00000 0.01017 0.00898 1.91961 A19 2.09440 0.20310 0.00000 0.12220 0.12220 2.21659 A20 2.09440 -0.10496 0.00000 -0.06336 -0.06337 2.03103 A21 2.09440 -0.09814 0.00000 -0.05884 -0.05884 2.03555 A22 2.09440 -0.01587 0.00000 -0.01052 -0.01053 2.08387 A23 2.09440 0.03354 0.00000 0.02223 0.02223 2.11662 A24 2.09440 -0.01767 0.00000 -0.01171 -0.01172 2.08267 D1 3.14159 0.00565 0.00000 0.00503 0.00499 -3.13661 D2 0.00000 -0.00806 0.00000 -0.00709 -0.00704 -0.00705 D3 0.00000 0.00683 0.00000 0.00604 0.00600 0.00599 D4 3.14159 -0.00687 0.00000 -0.00608 -0.00603 3.13556 D5 1.57080 -0.02732 0.00000 -0.02347 -0.02421 1.54659 D6 -2.61799 0.02459 0.00000 0.01778 0.01786 -2.60013 D7 -0.52360 -0.01489 0.00000 -0.01067 -0.00991 -0.53351 D8 -1.57080 -0.04103 0.00000 -0.03559 -0.03639 -1.60719 D9 0.52360 0.01088 0.00000 0.00566 0.00568 0.52928 D10 2.61799 -0.02860 0.00000 -0.02279 -0.02209 2.59590 D11 -3.14159 0.05951 0.00000 0.04850 0.04822 -3.09337 D12 1.04720 0.00323 0.00000 0.00365 0.00302 1.05022 D13 -1.04720 0.03513 0.00000 0.02734 0.02636 -1.02084 D14 -1.04720 0.00913 0.00000 0.01104 0.01173 -1.03547 D15 3.14159 -0.04716 0.00000 -0.03382 -0.03348 3.10812 D16 1.04720 -0.01526 0.00000 -0.01013 -0.01014 1.03706 D17 1.04720 0.06884 0.00000 0.05785 0.05849 1.10569 D18 -1.04720 0.01255 0.00000 0.01299 0.01329 -1.03391 D19 3.14159 0.04446 0.00000 0.03669 0.03663 -3.10497 D20 -0.52360 -0.02423 0.00000 -0.02105 -0.02216 -0.54576 D21 2.61799 -0.01919 0.00000 -0.01659 -0.01771 2.60029 D22 -2.61799 -0.03074 0.00000 -0.02257 -0.02109 -2.63909 D23 0.52360 -0.02570 0.00000 -0.01811 -0.01664 0.50696 D24 1.57080 0.03017 0.00000 0.02134 0.02098 1.59178 D25 -1.57080 0.03521 0.00000 0.02580 0.02544 -1.54536 D26 3.14159 0.00308 0.00000 0.00271 0.00271 -3.13888 D27 0.00000 -0.00488 0.00000 -0.00411 -0.00410 -0.00411 D28 0.00000 -0.00196 0.00000 -0.00175 -0.00175 -0.00175 D29 3.14159 -0.00992 0.00000 -0.00856 -0.00857 3.13302 Item Value Threshold Converged? Maximum Force 0.294186 0.000450 NO RMS Force 0.063539 0.000300 NO Maximum Displacement 1.044687 0.001800 NO RMS Displacement 0.293692 0.001200 NO Predicted change in Energy=-1.579778D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180884 2.506164 -0.452710 2 6 0 0.636798 1.440228 -0.366563 3 1 0 -0.837973 2.745990 0.357788 4 1 0 -0.177406 3.116736 -1.332030 5 1 0 1.288974 1.214635 -1.177322 6 6 0 -0.391346 -0.610974 0.927414 7 6 0 0.633325 0.569416 0.904898 8 1 0 -0.298153 -1.078069 1.888672 9 1 0 -1.368780 -0.182984 0.817195 10 1 0 1.616629 0.165787 1.047787 11 1 0 0.383253 1.221975 1.718244 12 6 0 -0.264236 -1.766473 -0.111206 13 6 0 0.207519 -1.677477 -1.366368 14 1 0 -0.592134 -2.733562 0.210795 15 1 0 0.238155 -2.554786 -1.979904 16 1 0 0.542447 -0.759654 -1.761078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346197 0.000000 3 H 1.070602 2.098725 0.000000 4 H 1.070521 2.098985 1.851833 0.000000 5 H 2.086526 1.064685 3.037352 2.406697 0.000000 6 C 3.415492 2.634176 3.434116 4.364251 3.253650 7 C 2.501406 1.541084 2.683565 3.485681 2.276362 8 H 4.282820 3.507426 4.154327 5.289980 4.144368 9 H 3.202385 2.838740 3.011926 4.114206 3.604871 10 H 3.310576 2.141180 3.627481 4.194067 2.481643 11 H 2.584653 2.111478 2.380095 3.634368 3.033923 12 C 4.287074 3.340659 4.572904 5.034251 3.526481 13 C 4.299824 3.302117 4.861361 4.809764 3.093477 14 H 5.297556 4.389093 5.487033 6.064512 4.588431 15 H 5.302936 4.326883 5.892459 5.723512 3.994608 16 H 3.591741 2.606349 4.322579 3.965939 2.189953 6 7 8 9 10 6 C 0.000000 7 C 1.563258 0.000000 8 H 1.072790 2.132995 0.000000 9 H 1.072708 2.140613 1.759399 0.000000 10 H 2.156342 1.072484 2.433240 3.014545 0.000000 11 H 2.141289 1.072334 2.404904 2.419798 1.756776 12 C 1.558868 2.700826 2.115317 2.142285 2.935055 13 C 2.599520 3.223118 3.348176 3.079964 3.348336 14 H 2.249276 3.590709 2.375364 2.734292 3.739707 15 H 3.553474 4.270700 4.175428 4.003929 4.297513 16 H 2.849924 2.980288 3.758813 3.260802 3.146431 11 12 13 14 15 11 H 0.000000 12 C 3.563278 0.000000 13 C 4.237044 1.343839 0.000000 14 H 4.343968 1.070730 2.059660 0.000000 15 H 5.287842 2.089465 1.070997 2.349575 0.000000 16 H 4.007228 2.094397 1.053742 3.011954 1.833842 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 -2.365122 0.494730 -0.501885 2 6 0 -1.361231 0.453587 0.394082 3 1 0 -2.619914 -0.380304 -1.063652 4 1 0 -2.911142 1.402513 -0.656180 5 1 0 -1.120282 1.329098 0.949940 6 6 0 0.653909 -1.090689 -0.308278 7 6 0 -0.583803 -0.858078 0.617865 8 1 0 1.045255 -2.057686 -0.057990 9 1 0 0.296822 -1.086517 -1.319798 10 1 0 -0.253641 -0.892271 1.637691 11 1 0 -1.275180 -1.655839 0.429516 12 6 0 1.869579 -0.117642 -0.234855 13 6 0 1.840001 1.192569 0.062426 14 1 0 2.830170 -0.539756 -0.448275 15 1 0 2.754769 1.749397 0.075745 16 1 0 0.933146 1.684501 0.276879 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0423888 2.1407060 1.7901348 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 217.5368666940 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) = -231.677122436 A.U. after 13 cycles Convg = 0.4330D-08 -V/T = 2.0025 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 0.028352926 -0.032863335 -0.003162331 2 6 -0.036372330 0.025931668 0.016955885 3 1 -0.002641894 0.004630692 -0.000690125 4 1 -0.003896724 0.003842427 0.000622058 5 1 0.005244892 -0.004341589 -0.002130158 6 6 0.008925515 -0.010701984 -0.020927294 7 6 0.001484497 -0.006477597 -0.027627938 8 1 -0.004770955 -0.000371935 0.009856370 9 1 -0.010039438 0.000871138 0.003524716 10 1 0.007726887 -0.001854495 0.004852424 11 1 0.000663875 0.001458612 0.008894865 12 6 0.019603691 0.021141559 -0.026605836 13 6 -0.016983996 -0.009873285 0.042581423 14 1 -0.003362004 -0.000838969 0.006543110 15 1 0.001126686 0.001055504 -0.003995722 16 1 0.004938373 0.008391589 -0.008691446 ------------------------------------------------------------------- Cartesian Forces: Max 0.042581423 RMS 0.014513430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032355820 RMS 0.007709668 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= -5.06D-02 DEPred=-1.58D-01 R= 3.20D-01 Trust test= 3.20D-01 RLast= 3.24D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.01204 0.01218 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.03433 Eigenvalues --- 0.03887 0.05297 0.05402 0.09658 0.10215 Eigenvalues --- 0.13072 0.13421 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.21976 0.22046 Eigenvalues --- 0.22184 0.28133 0.28495 0.28519 0.36855 Eigenvalues --- 0.37171 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53157 Eigenvalues --- 0.53923 1.68812 RFO step: Lambda=-8.63131316D-03 EMin= 2.36821340D-03 Quartic linear search produced a step of -0.12022. Iteration 1 RMS(Cart)= 0.04769971 RMS(Int)= 0.00139601 Iteration 2 RMS(Cart)= 0.00153812 RMS(Int)= 0.00009681 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00009680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54394 -0.03236 0.00205 -0.05716 -0.05512 2.48883 R2 2.02314 0.00214 -0.00014 0.00525 0.00512 2.02826 R3 2.02299 0.00167 -0.00012 0.00413 0.00401 2.02700 R4 2.01196 0.00575 0.00121 0.01045 0.01166 2.02363 R5 2.91223 -0.01117 -0.00025 -0.03290 -0.03315 2.87908 R6 2.95413 -0.00690 -0.00528 -0.00938 -0.01466 2.93947 R7 2.02728 0.00858 -0.00063 0.02129 0.02066 2.04794 R8 2.02712 0.00913 -0.00062 0.02253 0.02191 2.04903 R9 2.94583 -0.02085 -0.00429 -0.05325 -0.05754 2.88830 R10 2.02670 0.00843 -0.00056 0.02078 0.02022 2.04692 R11 2.02642 0.00748 -0.00053 0.01851 0.01798 2.04440 R12 2.53949 -0.03178 0.00258 -0.05761 -0.05503 2.48445 R13 2.02339 0.00376 -0.00017 0.00906 0.00889 2.03228 R14 2.02389 0.00146 -0.00023 0.00389 0.00367 2.02756 R15 1.99128 0.01213 0.00369 0.01935 0.02305 2.01433 A1 2.09639 0.00308 -0.00024 0.01643 0.01618 2.11257 A2 2.09694 0.00376 -0.00031 0.02005 0.01974 2.11668 A3 2.08986 -0.00684 0.00055 -0.03647 -0.03593 2.05393 A4 2.08416 -0.00192 0.00123 -0.00331 -0.00210 2.08206 A5 2.09307 0.01230 0.00016 0.04703 0.04717 2.14024 A6 2.10589 -0.01037 -0.00138 -0.04360 -0.04500 2.06089 A7 1.85952 0.00325 0.00614 0.00350 0.00959 1.86911 A8 1.86974 0.00565 0.00492 0.01169 0.01687 1.88661 A9 2.09054 -0.01351 -0.02163 -0.00846 -0.03002 2.06052 A10 1.92297 -0.00505 -0.00148 -0.02800 -0.02917 1.89380 A11 1.84126 0.00534 0.00834 0.01482 0.02311 1.86437 A12 1.87715 0.00406 0.00403 0.00280 0.00712 1.88427 A13 2.02643 -0.00722 -0.01392 0.00103 -0.01285 2.01358 A14 1.89707 0.00375 0.00163 0.01524 0.01702 1.91410 A15 1.85713 0.00375 0.00643 0.01321 0.01945 1.87658 A16 1.89112 0.00237 0.00235 0.00063 0.00319 1.89431 A17 1.87100 0.00025 0.00476 -0.01309 -0.00844 1.86256 A18 1.91961 -0.00304 -0.00108 -0.01901 -0.02009 1.89952 A19 2.21659 0.00237 -0.01469 0.03664 0.02193 2.23853 A20 2.03103 -0.00760 0.00762 -0.05218 -0.04458 1.98645 A21 2.03555 0.00523 0.00707 0.01549 0.02255 2.05810 A22 2.08387 0.00220 0.00127 0.00964 0.01090 2.09477 A23 2.11662 0.00368 -0.00267 0.02309 0.02042 2.13704 A24 2.08267 -0.00589 0.00141 -0.03276 -0.03135 2.05132 D1 -3.13661 0.00050 -0.00060 0.00602 0.00533 -3.13128 D2 -0.00705 0.00041 0.00085 0.01774 0.01868 0.01164 D3 0.00599 0.00030 -0.00072 0.00053 -0.00029 0.00571 D4 3.13556 0.00021 0.00073 0.01225 0.01307 -3.13456 D5 1.54659 -0.00065 0.00291 0.02638 0.02943 1.57602 D6 -2.60013 0.00032 -0.00215 0.04007 0.03792 -2.56222 D7 -0.53351 0.00073 0.00119 0.03280 0.03405 -0.49946 D8 -1.60719 -0.00068 0.00437 0.03854 0.04292 -1.56427 D9 0.52928 0.00029 -0.00068 0.05223 0.05141 0.58069 D10 2.59590 0.00070 0.00266 0.04495 0.04754 2.64345 D11 -3.09337 0.00193 -0.00580 0.03648 0.03068 -3.06269 D12 1.05022 0.00021 -0.00036 0.01514 0.01485 1.06506 D13 -1.02084 0.00240 -0.00317 0.04442 0.04136 -0.97948 D14 -1.03547 0.00053 -0.00141 0.01162 0.01015 -1.02532 D15 3.10812 -0.00119 0.00402 -0.00971 -0.00568 3.10244 D16 1.03706 0.00100 0.00122 0.01957 0.02084 1.05790 D17 1.10569 0.00112 -0.00703 0.01950 0.01235 1.11803 D18 -1.03391 -0.00060 -0.00160 -0.00184 -0.00348 -1.03739 D19 -3.10497 0.00159 -0.00440 0.02745 0.02303 -3.08194 D20 -0.54576 -0.00043 0.00266 0.02656 0.02937 -0.51639 D21 2.60029 -0.00001 0.00213 0.03932 0.04143 2.64172 D22 -2.63909 -0.00033 0.00254 0.01527 0.01778 -2.62130 D23 0.50696 0.00009 0.00200 0.02803 0.02985 0.53681 D24 1.59178 0.00088 -0.00252 0.03877 0.03636 1.62814 D25 -1.54536 0.00130 -0.00306 0.05153 0.04843 -1.49693 D26 -3.13888 0.00065 -0.00033 0.01673 0.01652 -3.12236 D27 -0.00411 0.00027 0.00049 0.01115 0.01176 0.00766 D28 -0.00175 0.00020 0.00021 0.00378 0.00388 0.00213 D29 3.13302 -0.00017 0.00103 -0.00179 -0.00088 3.13215 Item Value Threshold Converged? Maximum Force 0.032356 0.000450 NO RMS Force 0.007710 0.000300 NO Maximum Displacement 0.156252 0.001800 NO RMS Displacement 0.047764 0.001200 NO Predicted change in Energy=-4.672934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173330 2.488737 -0.460670 2 6 0 0.588034 1.418682 -0.361296 3 1 0 -0.796750 2.802103 0.354891 4 1 0 -0.189587 3.079457 -1.355851 5 1 0 1.206289 1.136839 -1.188980 6 6 0 -0.392490 -0.620517 0.923907 7 6 0 0.628350 0.552691 0.891545 8 1 0 -0.304905 -1.092225 1.895644 9 1 0 -1.388851 -0.202585 0.832749 10 1 0 1.623970 0.146525 1.022128 11 1 0 0.397493 1.189427 1.735149 12 6 0 -0.248538 -1.727766 -0.119811 13 6 0 0.234641 -1.639161 -1.339306 14 1 0 -0.609861 -2.685371 0.210339 15 1 0 0.257819 -2.505536 -1.971803 16 1 0 0.603903 -0.724347 -1.743024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317031 0.000000 3 H 1.073308 2.084324 0.000000 4 H 1.072642 2.086147 1.836357 0.000000 5 H 2.064318 1.070857 3.028003 2.397932 0.000000 6 C 3.410652 2.602212 3.493069 4.350663 3.179416 7 C 2.493883 1.523541 2.716388 3.479132 2.236924 8 H 4.288685 3.492244 4.216826 5.290410 4.094794 9 H 3.223917 2.821759 3.099530 4.123106 3.551929 10 H 3.303776 2.146022 3.654749 4.188778 2.458491 11 H 2.614511 2.117533 2.435581 3.670308 3.034377 12 C 4.230927 3.264705 4.587547 4.963936 3.386090 13 C 4.240045 3.229828 4.864041 4.737678 2.944974 14 H 5.235667 4.313348 5.492558 5.988557 4.457105 15 H 5.235664 4.254675 5.890386 5.636640 3.844386 16 H 3.545763 2.549902 4.335773 3.904927 2.033187 6 7 8 9 10 6 C 0.000000 7 C 1.555499 0.000000 8 H 1.083721 2.141244 0.000000 9 H 1.084303 2.154762 1.759586 0.000000 10 H 2.159655 1.083182 2.453180 3.038887 0.000000 11 H 2.134966 1.081848 2.392709 2.437837 1.760764 12 C 1.528421 2.644288 2.114036 2.129286 2.885009 13 C 2.559895 3.152129 3.324929 3.068762 3.270364 14 H 2.195462 3.533023 2.339095 2.675527 3.697112 15 H 3.515869 4.205806 4.155869 3.985049 4.226513 16 H 2.848877 2.927862 3.768444 3.298168 3.073275 11 12 13 14 15 11 H 0.000000 12 C 3.516852 0.000000 13 C 4.180873 1.314717 0.000000 14 H 4.284141 1.075435 2.051618 0.000000 15 H 5.235814 2.071520 1.072938 2.355196 0.000000 16 H 3.975277 2.090053 1.065939 3.022327 1.828865 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 -2.354159 0.483854 -0.475089 2 6 0 -1.335876 0.432295 0.358584 3 1 0 -2.683055 -0.391554 -1.001853 4 1 0 -2.886075 1.399024 -0.648553 5 1 0 -1.037354 1.320693 0.876627 6 6 0 0.669969 -1.084580 -0.310132 7 6 0 -0.553285 -0.848237 0.621195 8 1 0 1.074587 -2.059173 -0.063345 9 1 0 0.313959 -1.108943 -1.334034 10 1 0 -0.211419 -0.862328 1.648916 11 1 0 -1.227765 -1.679744 0.466054 12 6 0 1.830599 -0.092697 -0.238174 13 6 0 1.791834 1.184718 0.070354 14 1 0 2.784151 -0.521000 -0.490872 15 1 0 2.693404 1.766364 0.062916 16 1 0 0.885081 1.684546 0.323721 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1556615 2.2043017 1.8361621 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 219.7576626505 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) = -231.682971686 A.U. after 11 cycles Convg = 0.4197D-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 0.003160580 -0.002298852 -0.001278541 2 6 -0.006196216 -0.000240033 0.006184392 3 1 -0.001462195 0.002358652 -0.000638408 4 1 -0.001673074 0.001626850 0.000676677 5 1 0.002149406 -0.000702975 0.000276078 6 6 0.003038600 -0.002410637 -0.008935424 7 6 0.001231949 -0.002365212 -0.008411796 8 1 -0.002919253 0.001463540 0.002046811 9 1 -0.001902485 -0.000284578 0.002621548 10 1 0.000747231 0.000533767 0.001323386 11 1 0.002230248 -0.000103717 0.002933883 12 6 0.001653598 0.004438659 0.005562370 13 6 -0.000809168 -0.002033379 0.002203292 14 1 -0.001447321 -0.000483800 0.000885923 15 1 0.001138161 0.000972210 -0.002140795 16 1 0.001059940 -0.000470496 -0.003309395 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935424 RMS 0.002931271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004425325 RMS 0.001737167 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.85D-03 DEPred=-4.67D-03 R= 1.25D+00 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7504D-01 Trust test= 1.25D+00 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00244 0.01232 0.01259 Eigenvalues --- 0.02680 0.02681 0.02682 0.02687 0.03521 Eigenvalues --- 0.03925 0.05305 0.05412 0.09557 0.10013 Eigenvalues --- 0.13029 0.13318 0.14617 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16151 0.21002 0.22020 Eigenvalues --- 0.22226 0.27754 0.28340 0.28565 0.36844 Eigenvalues --- 0.37004 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37448 0.53896 Eigenvalues --- 0.62906 1.42249 RFO step: Lambda=-2.94229316D-03 EMin= 2.29715240D-03 Quartic linear search produced a step of 0.16435. Iteration 1 RMS(Cart)= 0.15434298 RMS(Int)= 0.00717279 Iteration 2 RMS(Cart)= 0.01228481 RMS(Int)= 0.00009024 Iteration 3 RMS(Cart)= 0.00006529 RMS(Int)= 0.00008402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48883 0.00145 -0.00906 0.01543 0.00637 2.49519 R2 2.02826 0.00105 0.00084 0.00220 0.00304 2.03130 R3 2.02700 0.00036 0.00066 0.00025 0.00090 2.02790 R4 2.02363 0.00121 0.00192 0.00458 0.00649 2.03012 R5 2.87908 -0.00376 -0.00545 -0.01067 -0.01611 2.86296 R6 2.93947 -0.00080 -0.00241 -0.01301 -0.01542 2.92405 R7 2.04794 0.00096 0.00339 -0.00150 0.00189 2.04983 R8 2.04903 0.00142 0.00360 -0.00024 0.00336 2.05240 R9 2.88830 -0.00379 -0.00946 -0.01622 -0.02568 2.86262 R10 2.04692 0.00065 0.00332 -0.00227 0.00105 2.04797 R11 2.04440 0.00175 0.00295 0.00157 0.00453 2.04892 R12 2.48445 0.00342 -0.00904 0.02071 0.01167 2.49613 R13 2.03228 0.00119 0.00146 0.00199 0.00345 2.03573 R14 2.02756 0.00050 0.00060 0.00052 0.00112 2.02868 R15 2.01433 0.00122 0.00379 0.00818 0.01197 2.02630 A1 2.11257 0.00195 0.00266 0.01070 0.01335 2.12592 A2 2.11668 0.00146 0.00324 0.00638 0.00962 2.12630 A3 2.05393 -0.00341 -0.00591 -0.01706 -0.02297 2.03096 A4 2.08206 -0.00038 -0.00035 0.00439 0.00389 2.08595 A5 2.14024 0.00365 0.00775 0.01204 0.01964 2.15987 A6 2.06089 -0.00326 -0.00740 -0.01639 -0.02393 2.03695 A7 1.86911 -0.00048 0.00158 0.00608 0.00776 1.87687 A8 1.88661 -0.00048 0.00277 0.01323 0.01626 1.90288 A9 2.06052 0.00220 -0.00493 -0.03041 -0.03513 2.02538 A10 1.89380 -0.00165 -0.00479 -0.03106 -0.03596 1.85784 A11 1.86437 -0.00082 0.00380 0.01101 0.01480 1.87917 A12 1.88427 0.00088 0.00117 0.02855 0.02988 1.91414 A13 2.01358 -0.00026 -0.00211 -0.02928 -0.03125 1.98233 A14 1.91410 0.00126 0.00280 0.01787 0.02076 1.93486 A15 1.87658 -0.00028 0.00320 0.00856 0.01175 1.88833 A16 1.89431 0.00046 0.00052 0.01307 0.01375 1.90806 A17 1.86256 0.00008 -0.00139 0.00999 0.00867 1.87124 A18 1.89952 -0.00141 -0.00330 -0.02129 -0.02469 1.87482 A19 2.23853 0.00443 0.00360 -0.01639 -0.01279 2.22573 A20 1.98645 -0.00318 -0.00733 0.00751 0.00018 1.98663 A21 2.05810 -0.00125 0.00371 0.00892 0.01262 2.07072 A22 2.09477 0.00126 0.00179 0.01071 0.01249 2.10726 A23 2.13704 0.00268 0.00336 0.00857 0.01191 2.14896 A24 2.05132 -0.00394 -0.00515 -0.01919 -0.02435 2.02697 D1 -3.13128 0.00033 0.00088 0.01570 0.01670 -3.11458 D2 0.01164 -0.00032 0.00307 -0.01940 -0.01646 -0.00482 D3 0.00571 0.00041 -0.00005 0.01921 0.01929 0.02500 D4 -3.13456 -0.00024 0.00215 -0.01589 -0.01387 3.13476 D5 1.57602 -0.00045 0.00484 -0.01302 -0.00826 1.56776 D6 -2.56222 0.00097 0.00623 -0.00290 0.00316 -2.55905 D7 -0.49946 -0.00019 0.00560 -0.01361 -0.00804 -0.50750 D8 -1.56427 -0.00109 0.00705 -0.04773 -0.04057 -1.60484 D9 0.58069 0.00033 0.00845 -0.03760 -0.02915 0.55154 D10 2.64345 -0.00083 0.00781 -0.04832 -0.04036 2.60309 D11 -3.06269 0.00279 0.00504 0.19664 0.20167 -2.86102 D12 1.06506 0.00095 0.00244 0.18371 0.18618 1.25124 D13 -0.97948 0.00233 0.00680 0.19668 0.20349 -0.77599 D14 -1.02532 0.00037 0.00167 0.17023 0.17191 -0.85341 D15 3.10244 -0.00146 -0.00093 0.15730 0.15641 -3.02434 D16 1.05790 -0.00008 0.00342 0.17028 0.17372 1.23162 D17 1.11803 0.00277 0.00203 0.19766 0.19964 1.31768 D18 -1.03739 0.00094 -0.00057 0.18473 0.18415 -0.85325 D19 -3.08194 0.00232 0.00379 0.19771 0.20146 -2.88048 D20 -0.51639 -0.00016 0.00483 0.07933 0.08419 -0.43220 D21 2.64172 -0.00005 0.00681 0.07688 0.08370 2.72542 D22 -2.62130 -0.00034 0.00292 0.08282 0.08585 -2.53546 D23 0.53681 -0.00023 0.00491 0.08037 0.08536 0.62217 D24 1.62814 0.00155 0.00598 0.09906 0.10493 1.73307 D25 -1.49693 0.00166 0.00796 0.09661 0.10444 -1.39249 D26 -3.12236 -0.00003 0.00271 -0.00765 -0.00491 -3.12727 D27 0.00766 0.00002 0.00193 0.00133 0.00328 0.01094 D28 0.00213 -0.00015 0.00064 -0.00514 -0.00452 -0.00239 D29 3.13215 -0.00011 -0.00014 0.00384 0.00368 3.13582 Item Value Threshold Converged? Maximum Force 0.004425 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.488563 0.001800 NO RMS Displacement 0.155544 0.001200 NO Predicted change in Energy=-2.228296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215716 2.552373 -0.372259 2 6 0 0.498477 1.441968 -0.391893 3 1 0 -0.746252 2.869268 0.507262 4 1 0 -0.296674 3.188476 -1.232728 5 1 0 1.034325 1.173016 -1.283318 6 6 0 -0.433729 -0.585454 0.867287 7 6 0 0.649626 0.517219 0.798594 8 1 0 -0.417199 -0.997852 1.870420 9 1 0 -1.411205 -0.130006 0.738132 10 1 0 1.630777 0.057054 0.807656 11 1 0 0.561114 1.110709 1.701656 12 6 0 -0.274581 -1.735786 -0.105402 13 6 0 0.360132 -1.727991 -1.263779 14 1 0 -0.759696 -2.643925 0.211516 15 1 0 0.394349 -2.608748 -1.876611 16 1 0 0.862439 -0.863366 -1.650919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320400 0.000000 3 H 1.074918 2.096429 0.000000 4 H 1.073121 2.095128 1.825261 0.000000 5 H 2.072499 1.074293 3.042022 2.415822 0.000000 6 C 3.380823 2.562222 3.487463 4.321041 3.142054 7 C 2.502312 1.515013 2.750543 3.486742 2.216398 8 H 4.204082 3.450978 4.113527 5.212428 4.094589 9 H 3.139636 2.719364 3.080764 4.017311 3.429977 10 H 3.320896 2.153836 3.694462 4.205240 2.444034 11 H 2.642533 2.120520 2.495659 3.696421 3.022892 12 C 4.296857 3.282958 4.669514 5.051704 3.400272 13 C 4.409980 3.290587 5.049303 4.960243 2.978382 14 H 5.257206 4.317594 5.521136 6.026370 4.474604 15 H 5.410399 4.315498 6.082144 5.873662 3.881147 16 H 3.803243 2.651825 4.601977 4.235074 2.076422 6 7 8 9 10 6 C 0.000000 7 C 1.547342 0.000000 8 H 1.084722 2.140647 0.000000 9 H 1.086082 2.160922 1.738759 0.000000 10 H 2.162997 1.083739 2.537026 3.048521 0.000000 11 H 2.136084 1.084244 2.330581 2.521467 1.747456 12 C 1.514832 2.597576 2.113944 2.140560 2.770981 13 C 2.545004 3.062378 3.310672 3.114296 3.015256 14 H 2.184855 3.510510 2.361953 2.649826 3.655821 15 H 3.508333 4.122324 4.158586 4.030021 3.980018 16 H 2.845812 2.819826 3.749052 3.378586 2.735344 11 12 13 14 15 11 H 0.000000 12 C 3.473669 0.000000 13 C 4.110038 1.320892 0.000000 14 H 4.249980 1.077260 2.066263 0.000000 15 H 5.163929 2.084876 1.073530 2.386070 0.000000 16 H 3.902246 2.107736 1.072272 3.044729 1.821099 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 -2.431502 0.381793 -0.467393 2 6 0 -1.339118 0.496109 0.265467 3 1 0 -2.797275 -0.574861 -0.793691 4 1 0 -3.003450 1.238538 -0.768147 5 1 0 -1.020441 1.468579 0.592351 6 6 0 0.615478 -1.070264 -0.273989 7 6 0 -0.504150 -0.682983 0.721357 8 1 0 0.955769 -2.066289 -0.011768 9 1 0 0.192755 -1.142508 -1.271817 10 1 0 -0.068356 -0.493607 1.695375 11 1 0 -1.157539 -1.542634 0.819690 12 6 0 1.827464 -0.161848 -0.298149 13 6 0 1.886676 1.110152 0.052946 14 1 0 2.721920 -0.639240 -0.662204 15 1 0 2.807363 1.657333 -0.020504 16 1 0 1.040163 1.656944 0.419279 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6045853 2.1163812 1.8236569 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 219.9417648175 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) = -231.685183147 A.U. after 12 cycles Convg = 0.6842D-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 0.002801725 -0.004837202 -0.000619464 2 6 0.000818354 0.006032964 0.001257795 3 1 0.000050588 0.000155636 0.000108922 4 1 -0.000379338 -0.000156072 -0.000180158 5 1 -0.001758738 0.000959319 -0.000366549 6 6 0.003170737 -0.002282214 0.000518908 7 6 -0.002891503 0.003072918 0.000478008 8 1 -0.000251481 -0.001065446 0.001070645 9 1 0.000054589 -0.000017846 -0.001043166 10 1 -0.000260880 -0.000264828 -0.001260366 11 1 0.000669070 0.000533363 0.000561606 12 6 0.000381075 0.001009651 -0.005106839 13 6 -0.001755425 -0.000949891 0.005603723 14 1 -0.000340556 -0.000003918 -0.001531788 15 1 0.000355088 0.000110609 -0.000241591 16 1 -0.000663305 -0.002297045 0.000750314 ------------------------------------------------------------------- Cartesian Forces: Max 0.006032964 RMS 0.001968553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006529927 RMS 0.001787807 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.21D-03 DEPred=-2.23D-03 R= 9.92D-01 SS= 1.41D+00 RLast= 6.18D-01 DXNew= 8.4853D-01 1.8550D+00 Trust test= 9.92D-01 RLast= 6.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00237 0.00367 0.01262 0.01391 Eigenvalues --- 0.02670 0.02681 0.02682 0.02687 0.03703 Eigenvalues --- 0.04234 0.05318 0.06077 0.09341 0.09806 Eigenvalues --- 0.12681 0.12974 0.14944 0.16000 0.16000 Eigenvalues --- 0.16027 0.16061 0.16834 0.20891 0.22003 Eigenvalues --- 0.22484 0.28130 0.28519 0.28913 0.36811 Eigenvalues --- 0.37081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37338 0.37791 0.53888 Eigenvalues --- 0.65878 1.44648 RFO step: Lambda=-2.70961537D-03 EMin= 1.12577896D-03 Quartic linear search produced a step of 0.25943. Iteration 1 RMS(Cart)= 0.19126124 RMS(Int)= 0.02304681 Iteration 2 RMS(Cart)= 0.04003980 RMS(Int)= 0.00079330 Iteration 3 RMS(Cart)= 0.00121464 RMS(Int)= 0.00007713 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00007713 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49519 -0.00542 0.00165 -0.00999 -0.00833 2.48686 R2 2.03130 0.00011 0.00079 0.00232 0.00311 2.03441 R3 2.02790 0.00008 0.00023 0.00098 0.00122 2.02912 R4 2.03012 -0.00081 0.00168 0.00171 0.00340 2.03352 R5 2.86296 0.00100 -0.00418 -0.00752 -0.01170 2.85126 R6 2.92405 0.00325 -0.00400 0.00276 -0.00124 2.92282 R7 2.04983 0.00139 0.00049 0.00594 0.00643 2.05626 R8 2.05240 0.00007 0.00087 0.00355 0.00442 2.05682 R9 2.86262 0.00174 -0.00666 -0.01052 -0.01718 2.84543 R10 2.04797 -0.00013 0.00027 0.00164 0.00191 2.04988 R11 2.04892 0.00071 0.00117 0.00552 0.00669 2.05562 R12 2.49613 -0.00637 0.00303 -0.00896 -0.00593 2.49019 R13 2.03573 -0.00029 0.00089 0.00177 0.00267 2.03840 R14 2.02868 0.00006 0.00029 0.00108 0.00137 2.03005 R15 2.02630 -0.00243 0.00310 0.00025 0.00336 2.02966 A1 2.12592 0.00005 0.00346 0.00854 0.01200 2.13792 A2 2.12630 0.00001 0.00250 0.00641 0.00890 2.13520 A3 2.03096 -0.00006 -0.00596 -0.01495 -0.02091 2.01005 A4 2.08595 -0.00143 0.00101 -0.00555 -0.00483 2.08112 A5 2.15987 -0.00033 0.00509 0.01249 0.01729 2.17717 A6 2.03695 0.00178 -0.00621 -0.00561 -0.01210 2.02485 A7 1.87687 -0.00010 0.00201 0.01787 0.01987 1.89674 A8 1.90288 -0.00305 0.00422 -0.01435 -0.01002 1.89285 A9 2.02538 0.00653 -0.00912 0.00800 -0.00113 2.02425 A10 1.85784 0.00102 -0.00933 -0.01302 -0.02229 1.83555 A11 1.87917 -0.00311 0.00384 0.00111 0.00482 1.88399 A12 1.91414 -0.00162 0.00775 -0.00084 0.00694 1.92109 A13 1.98233 0.00250 -0.00811 -0.00704 -0.01509 1.96724 A14 1.93486 -0.00051 0.00539 0.00228 0.00765 1.94251 A15 1.88833 -0.00149 0.00305 0.00429 0.00740 1.89573 A16 1.90806 -0.00118 0.00357 -0.00442 -0.00081 1.90725 A17 1.87124 0.00014 0.00225 0.01324 0.01555 1.88678 A18 1.87482 0.00047 -0.00641 -0.00801 -0.01444 1.86038 A19 2.22573 0.00365 -0.00332 0.01158 0.00811 2.23385 A20 1.98663 -0.00064 0.00005 -0.00410 -0.00420 1.98243 A21 2.07072 -0.00301 0.00327 -0.00704 -0.00391 2.06680 A22 2.10726 0.00028 0.00324 0.00930 0.01245 2.11970 A23 2.14896 0.00027 0.00309 0.00890 0.01190 2.16085 A24 2.02697 -0.00055 -0.00632 -0.01813 -0.02454 2.00243 D1 -3.11458 -0.00029 0.00433 -0.02028 -0.01596 -3.13054 D2 -0.00482 0.00055 -0.00427 0.03119 0.02692 0.02210 D3 0.02500 -0.00004 0.00500 -0.01215 -0.00715 0.01784 D4 3.13476 0.00080 -0.00360 0.03932 0.03573 -3.11270 D5 1.56776 -0.00001 -0.00214 0.04721 0.04509 1.61285 D6 -2.55905 -0.00010 0.00082 0.03788 0.03867 -2.52038 D7 -0.50750 -0.00071 -0.00209 0.03204 0.02998 -0.47751 D8 -1.60484 0.00076 -0.01053 0.09734 0.08682 -1.51802 D9 0.55154 0.00067 -0.00756 0.08801 0.08041 0.63194 D10 2.60309 0.00006 -0.01047 0.08217 0.07172 2.67481 D11 -2.86102 0.00111 0.05232 0.10724 0.15964 -2.70138 D12 1.25124 0.00087 0.04830 0.11275 0.16110 1.41234 D13 -0.77599 0.00085 0.05279 0.11730 0.17013 -0.60586 D14 -0.85341 0.00071 0.04460 0.09408 0.13868 -0.71474 D15 -3.02434 0.00047 0.04058 0.09959 0.14013 -2.88421 D16 1.23162 0.00045 0.04507 0.10413 0.14917 1.38078 D17 1.31768 0.00092 0.05179 0.08708 0.13887 1.45655 D18 -0.85325 0.00068 0.04777 0.09259 0.14032 -0.71292 D19 -2.88048 0.00066 0.05226 0.09714 0.14936 -2.73112 D20 -0.43220 0.00207 0.02184 0.26602 0.28788 -0.14433 D21 2.72542 0.00163 0.02172 0.23368 0.25541 2.98083 D22 -2.53546 0.00025 0.02227 0.23681 0.25910 -2.27635 D23 0.62217 -0.00019 0.02214 0.20448 0.22664 0.84881 D24 1.73307 0.00159 0.02722 0.25206 0.27925 2.01232 D25 -1.39249 0.00115 0.02710 0.21973 0.24679 -1.14570 D26 -3.12727 -0.00038 -0.00127 -0.02326 -0.02453 3.13138 D27 0.01094 0.00013 0.00085 0.00058 0.00143 0.01238 D28 -0.00239 0.00011 -0.00117 0.01048 0.00930 0.00691 D29 3.13582 0.00061 0.00095 0.03432 0.03527 -3.11209 Item Value Threshold Converged? Maximum Force 0.006530 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.749650 0.001800 NO RMS Displacement 0.221845 0.001200 NO Predicted change in Energy=-2.355451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251664 2.652510 -0.257097 2 6 0 0.383664 1.511381 -0.418377 3 1 0 -0.618090 2.980091 0.700719 4 1 0 -0.447180 3.321485 -1.073931 5 1 0 0.736642 1.240198 -1.398090 6 6 0 -0.446130 -0.563391 0.797270 7 6 0 0.655872 0.515768 0.682171 8 1 0 -0.452820 -0.947335 1.815384 9 1 0 -1.413989 -0.082604 0.667831 10 1 0 1.617633 0.032540 0.547290 11 1 0 0.706454 1.049546 1.628639 12 6 0 -0.321976 -1.735501 -0.139741 13 6 0 0.519012 -1.886409 -1.142956 14 1 0 -1.012404 -2.535647 0.076151 15 1 0 0.522026 -2.777733 -1.742585 16 1 0 1.259137 -1.157947 -1.417068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315990 0.000000 3 H 1.076564 2.100714 0.000000 4 H 1.073765 2.096790 1.815253 0.000000 5 H 2.067182 1.076091 3.044262 2.416251 0.000000 6 C 3.389916 2.543823 3.548966 4.312036 3.077579 7 C 2.504299 1.508823 2.774205 3.488934 2.204271 8 H 4.158669 3.425592 4.085886 5.154706 4.065285 9 H 3.112449 2.636701 3.164592 3.944145 3.262369 10 H 3.317461 2.154567 3.702709 4.208202 2.453383 11 H 2.653956 2.123148 2.518424 3.714359 3.032879 12 C 4.390144 3.334338 4.799049 5.144074 3.399839 13 C 4.688334 3.476825 5.326816 5.297212 3.144540 14 H 5.254213 4.309525 5.564974 5.995679 4.414699 15 H 5.682676 4.491010 6.357841 6.211837 4.038380 16 H 4.260004 2.981467 5.013219 4.805681 2.454478 6 7 8 9 10 6 C 0.000000 7 C 1.546687 0.000000 8 H 1.088124 2.157323 0.000000 9 H 1.088422 2.154665 1.728723 0.000000 10 H 2.162578 1.084751 2.618205 3.036201 0.000000 11 H 2.149696 1.087787 2.316533 2.588667 1.741799 12 C 1.505738 2.588424 2.112070 2.139330 2.712944 13 C 2.538967 3.019979 3.252398 3.204552 2.783211 14 H 2.174965 3.530091 2.420909 2.555147 3.706030 15 H 3.505923 4.092005 4.118231 4.101460 3.787019 16 H 2.857398 2.751736 3.663864 3.556510 2.324754 11 12 13 14 15 11 H 0.000000 12 C 3.455623 0.000000 13 C 4.041869 1.317753 0.000000 14 H 4.268291 1.078673 2.062273 0.000000 15 H 5.103649 2.089903 1.074254 2.391836 0.000000 16 H 3.801949 2.113067 1.074048 3.047566 1.809144 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 -2.542351 0.275766 -0.430598 2 6 0 -1.382022 0.555172 0.123837 3 1 0 -2.957266 -0.717623 -0.434375 4 1 0 -3.140879 1.022471 -0.917597 5 1 0 -1.021593 1.568954 0.106245 6 6 0 0.566704 -1.051631 -0.178957 7 6 0 -0.481558 -0.455877 0.789787 8 1 0 0.860786 -2.033367 0.186727 9 1 0 0.084311 -1.237256 -1.136821 10 1 0 0.026090 -0.027008 1.647138 11 1 0 -1.094554 -1.271217 1.167592 12 6 0 1.817388 -0.237480 -0.379439 13 6 0 2.067455 0.983713 0.047910 14 1 0 2.585229 -0.755065 -0.932667 15 1 0 3.007353 1.465083 -0.149316 16 1 0 1.376822 1.567053 0.627840 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3158956 1.9633648 1.7617780 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 219.2371463434 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) = -231.686889583 A.U. after 13 cycles Convg = 0.4165D-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 -0.001823343 0.002146827 0.002067852 2 6 0.003278369 -0.000788905 -0.005702698 3 1 0.001170024 -0.001693234 0.000178198 4 1 0.001137874 -0.001196849 -0.000958334 5 1 -0.001913616 0.000149064 -0.000291331 6 6 -0.000687725 0.002661168 0.005068447 7 6 0.000450205 0.003553071 0.007833534 8 1 0.002096765 -0.001312468 -0.000614686 9 1 0.001066919 -0.001695328 -0.002334424 10 1 -0.000593341 0.001135019 -0.001218707 11 1 -0.001107677 -0.000723122 -0.001534561 12 6 -0.001471040 -0.003857998 -0.003517241 13 6 0.002158468 -0.000520397 0.000534306 14 1 -0.000262616 0.000987927 -0.002032935 15 1 -0.001408902 -0.000164136 0.001064453 16 1 -0.002090365 0.001319362 0.001458127 ------------------------------------------------------------------- Cartesian Forces: Max 0.007833534 RMS 0.002280354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003255624 RMS 0.001379613 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.71D-03 DEPred=-2.36D-03 R= 7.24D-01 SS= 1.41D+00 RLast= 8.00D-01 DXNew= 1.4270D+00 2.4014D+00 Trust test= 7.24D-01 RLast= 8.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00284 0.00477 0.01274 0.01399 Eigenvalues --- 0.02672 0.02682 0.02686 0.02822 0.03589 Eigenvalues --- 0.03992 0.05308 0.05924 0.09209 0.09792 Eigenvalues --- 0.12873 0.13335 0.15598 0.16000 0.16001 Eigenvalues --- 0.16049 0.16071 0.16266 0.21063 0.21994 Eigenvalues --- 0.22315 0.28171 0.28560 0.28634 0.36873 Eigenvalues --- 0.37100 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37249 0.37276 0.37581 0.53966 Eigenvalues --- 0.63797 1.38133 RFO step: Lambda=-1.35198192D-03 EMin= 2.05507148D-03 Quartic linear search produced a step of -0.03891. Iteration 1 RMS(Cart)= 0.06865457 RMS(Int)= 0.00208973 Iteration 2 RMS(Cart)= 0.00276674 RMS(Int)= 0.00006383 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00006379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48686 -0.00072 0.00032 -0.00519 -0.00487 2.48199 R2 2.03441 -0.00075 -0.00012 -0.00035 -0.00047 2.03394 R3 2.02912 -0.00022 -0.00005 0.00014 0.00009 2.02921 R4 2.03352 -0.00040 -0.00013 -0.00048 -0.00061 2.03291 R5 2.85126 0.00219 0.00046 0.00073 0.00119 2.85245 R6 2.92282 0.00220 0.00005 0.01080 0.01085 2.93366 R7 2.05626 -0.00012 -0.00025 0.00243 0.00218 2.05843 R8 2.05682 -0.00142 -0.00017 -0.00033 -0.00051 2.05631 R9 2.84543 0.00304 0.00067 0.00625 0.00692 2.85235 R10 2.04988 -0.00088 -0.00007 0.00001 -0.00006 2.04982 R11 2.05562 -0.00174 -0.00026 -0.00093 -0.00119 2.05443 R12 2.49019 -0.00326 0.00023 -0.00858 -0.00835 2.48184 R13 2.03840 -0.00097 -0.00010 -0.00058 -0.00069 2.03771 R14 2.03005 -0.00046 -0.00005 -0.00020 -0.00025 2.02980 R15 2.02966 -0.00092 -0.00013 -0.00381 -0.00394 2.02572 A1 2.13792 -0.00131 -0.00047 -0.00165 -0.00214 2.13578 A2 2.13520 -0.00125 -0.00035 -0.00221 -0.00258 2.13262 A3 2.01005 0.00256 0.00081 0.00393 0.00472 2.01476 A4 2.08112 0.00050 0.00019 -0.00082 -0.00063 2.08049 A5 2.17717 -0.00290 -0.00067 -0.00349 -0.00416 2.17301 A6 2.02485 0.00239 0.00047 0.00428 0.00476 2.02961 A7 1.89674 0.00000 -0.00077 0.00035 -0.00046 1.89628 A8 1.89285 0.00043 0.00039 -0.00549 -0.00494 1.88791 A9 2.02425 0.00079 0.00004 0.02674 0.02681 2.05106 A10 1.83555 0.00135 0.00087 0.00680 0.00758 1.84312 A11 1.88399 -0.00011 -0.00019 -0.00674 -0.00708 1.87690 A12 1.92109 -0.00237 -0.00027 -0.02299 -0.02323 1.89785 A13 1.96724 -0.00091 0.00059 0.00901 0.00955 1.97679 A14 1.94251 -0.00143 -0.00030 -0.01552 -0.01580 1.92671 A15 1.89573 0.00113 -0.00029 0.00623 0.00587 1.90159 A16 1.90725 0.00055 0.00003 -0.00386 -0.00380 1.90345 A17 1.88678 0.00041 -0.00060 0.00397 0.00329 1.89007 A18 1.86038 0.00038 0.00056 0.00037 0.00096 1.86134 A19 2.23385 -0.00280 -0.00032 0.01258 0.01209 2.24594 A20 1.98243 0.00235 0.00016 -0.00461 -0.00463 1.97780 A21 2.06680 0.00045 0.00015 -0.00749 -0.00751 2.05929 A22 2.11970 -0.00060 -0.00048 -0.00086 -0.00149 2.11821 A23 2.16085 -0.00224 -0.00046 -0.00223 -0.00284 2.15801 A24 2.00243 0.00285 0.00095 0.00367 0.00448 2.00691 D1 -3.13054 0.00004 0.00062 0.00586 0.00648 -3.12406 D2 0.02210 0.00041 -0.00105 0.00972 0.00867 0.03077 D3 0.01784 -0.00042 0.00028 -0.00753 -0.00724 0.01060 D4 -3.11270 -0.00004 -0.00139 -0.00366 -0.00506 -3.11775 D5 1.61285 0.00109 -0.00175 0.13434 0.13261 1.74546 D6 -2.52038 0.00006 -0.00150 0.12422 0.12272 -2.39766 D7 -0.47751 0.00038 -0.00117 0.11951 0.11832 -0.35920 D8 -1.51802 0.00147 -0.00338 0.13812 0.13477 -1.38324 D9 0.63194 0.00043 -0.00313 0.12800 0.12488 0.75682 D10 2.67481 0.00075 -0.00279 0.12329 0.12047 2.79529 D11 -2.70138 -0.00209 -0.00621 -0.02729 -0.03348 -2.73486 D12 1.41234 0.00000 -0.00627 -0.01069 -0.01693 1.39541 D13 -0.60586 -0.00097 -0.00662 -0.01125 -0.01782 -0.62368 D14 -0.71474 -0.00028 -0.00540 -0.02196 -0.02738 -0.74212 D15 -2.88421 0.00181 -0.00545 -0.00536 -0.01083 -2.89503 D16 1.38078 0.00084 -0.00580 -0.00592 -0.01172 1.36906 D17 1.45655 -0.00251 -0.00540 -0.03741 -0.04285 1.41370 D18 -0.71292 -0.00042 -0.00546 -0.02081 -0.02629 -0.73922 D19 -2.73112 -0.00138 -0.00581 -0.02137 -0.02719 -2.75831 D20 -0.14433 0.00068 -0.01120 0.09170 0.08053 -0.06379 D21 2.98083 0.00114 -0.00994 0.12669 0.11682 3.09766 D22 -2.27635 0.00021 -0.01008 0.07807 0.06803 -2.20832 D23 0.84881 0.00067 -0.00882 0.11307 0.10432 0.95313 D24 2.01232 -0.00010 -0.01087 0.08566 0.07467 2.08699 D25 -1.14570 0.00036 -0.00960 0.12065 0.11095 -1.03475 D26 3.13138 0.00040 0.00095 0.02265 0.02358 -3.12822 D27 0.01238 -0.00061 -0.00006 -0.00990 -0.00998 0.00239 D28 0.00691 -0.00009 -0.00036 -0.01385 -0.01419 -0.00728 D29 -3.11209 -0.00110 -0.00137 -0.04640 -0.04775 3.12334 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.258385 0.001800 NO RMS Displacement 0.068430 0.001200 NO Predicted change in Energy=-7.759133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223547 2.699268 -0.249802 2 6 0 0.333534 1.522505 -0.422849 3 1 0 -0.495901 3.070452 0.723080 4 1 0 -0.432554 3.359487 -1.070472 5 1 0 0.599911 1.208946 -1.416833 6 6 0 -0.433344 -0.589915 0.797373 7 6 0 0.623359 0.542061 0.687633 8 1 0 -0.412974 -0.988354 1.810958 9 1 0 -1.419624 -0.146231 0.677063 10 1 0 1.604458 0.099051 0.554203 11 1 0 0.649401 1.077423 1.633474 12 6 0 -0.307145 -1.756191 -0.152448 13 6 0 0.553464 -1.929949 -1.129181 14 1 0 -1.048629 -2.521878 0.010876 15 1 0 0.529162 -2.809018 -1.745936 16 1 0 1.316616 -1.220705 -1.381529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313414 0.000000 3 H 1.076314 2.096963 0.000000 4 H 1.073813 2.093039 1.817797 0.000000 5 H 2.064244 1.075769 3.040598 2.410555 0.000000 6 C 3.458224 2.557218 3.661655 4.368824 3.034176 7 C 2.499915 1.509450 2.765277 3.484792 2.207728 8 H 4.228613 3.442613 4.202886 5.216008 4.033943 9 H 3.222817 2.658581 3.347003 4.039585 3.209272 10 H 3.278590 2.143852 3.642698 4.173659 2.475069 11 H 2.634226 2.127519 2.472387 3.699969 3.053543 12 C 4.457307 3.351632 4.909038 5.198910 3.348651 13 C 4.775637 3.530823 5.434707 5.380875 3.152391 14 H 5.292361 4.295990 5.664529 6.011599 4.321468 15 H 5.757274 4.533312 6.458711 6.279459 4.032040 16 H 4.361089 3.067689 5.111616 4.912689 2.533400 6 7 8 9 10 6 C 0.000000 7 C 1.552428 0.000000 8 H 1.089276 2.162872 0.000000 9 H 1.088154 2.155838 1.734426 0.000000 10 H 2.164819 1.084720 2.613793 3.036500 0.000000 11 H 2.156715 1.087156 2.329716 2.587067 1.741887 12 C 1.509399 2.617925 2.110862 2.125481 2.755994 13 C 2.545799 3.068636 3.234969 3.215159 2.838170 14 H 2.174772 3.555455 2.448683 2.495023 3.768732 15 H 3.509880 4.142566 4.105354 4.093791 3.860539 16 H 2.864938 2.805241 3.638330 3.588775 2.360438 11 12 13 14 15 11 H 0.000000 12 C 3.483370 0.000000 13 C 4.084820 1.313335 0.000000 14 H 4.297802 1.078309 2.053488 0.000000 15 H 5.151630 2.084960 1.074122 2.378710 0.000000 16 H 3.849261 2.105703 1.071965 3.037471 1.809866 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 -2.589792 0.296953 -0.393986 2 6 0 -1.392266 0.546243 0.084390 3 1 0 -3.050792 -0.672577 -0.316888 4 1 0 -3.178312 1.049876 -0.883705 5 1 0 -0.986890 1.538565 -0.006419 6 6 0 0.589069 -1.048230 -0.182689 7 6 0 -0.509070 -0.477940 0.754803 8 1 0 0.896296 -2.023223 0.193504 9 1 0 0.139743 -1.238127 -1.155378 10 1 0 -0.037994 -0.052869 1.634587 11 1 0 -1.125685 -1.304045 1.100118 12 6 0 1.837156 -0.222152 -0.378039 13 6 0 2.112707 0.972634 0.092498 14 1 0 2.571557 -0.700352 -1.006313 15 1 0 3.042443 1.461288 -0.132332 16 1 0 1.442814 1.536410 0.710971 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4766861 1.9102268 1.7148753 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 218.3934955154 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) = -231.687689597 A.U. after 11 cycles Convg = 0.3893D-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 -0.001931446 0.005647878 0.002201793 2 6 0.001718221 -0.004461613 -0.003884352 3 1 0.000317367 -0.001564302 -0.000133764 4 1 0.000651471 -0.000915824 -0.000641010 5 1 -0.001490317 -0.000830344 0.000033805 6 6 -0.001641457 0.003309112 0.003951985 7 6 0.002100402 -0.001379364 0.003685619 8 1 0.001624036 0.000077970 -0.001025115 9 1 0.000785614 -0.000804977 -0.000616412 10 1 0.000243931 0.000222761 -0.000344182 11 1 -0.001573674 -0.000748789 -0.001541841 12 6 -0.005076156 -0.000534074 -0.001127766 13 6 0.003832433 0.000332733 -0.003840258 14 1 0.000582194 0.000245546 0.000457541 15 1 -0.000680084 -0.000297756 0.001136567 16 1 0.000537464 0.001701043 0.001687387 ------------------------------------------------------------------- Cartesian Forces: Max 0.005647878 RMS 0.002096966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007125231 RMS 0.001780969 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.00D-04 DEPred=-7.76D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 4.00D-01 DXNew= 2.4000D+00 1.2007D+00 Trust test= 1.03D+00 RLast= 4.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00294 0.00466 0.01319 0.01458 Eigenvalues --- 0.02673 0.02678 0.02682 0.02931 0.03561 Eigenvalues --- 0.04553 0.05316 0.05504 0.09327 0.10013 Eigenvalues --- 0.12118 0.12988 0.14051 0.15985 0.16000 Eigenvalues --- 0.16009 0.16065 0.16368 0.20630 0.21894 Eigenvalues --- 0.22110 0.27810 0.28468 0.28890 0.36724 Eigenvalues --- 0.36962 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37278 0.37635 0.53826 Eigenvalues --- 0.64082 1.52838 RFO step: Lambda=-6.62461531D-04 EMin= 1.82741202D-03 Quartic linear search produced a step of 0.21277. Iteration 1 RMS(Cart)= 0.07211226 RMS(Int)= 0.00236676 Iteration 2 RMS(Cart)= 0.00348285 RMS(Int)= 0.00003828 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00003798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48199 0.00343 -0.00104 0.00372 0.00269 2.48468 R2 2.03394 -0.00074 -0.00010 -0.00241 -0.00251 2.03143 R3 2.02921 -0.00020 0.00002 -0.00047 -0.00045 2.02876 R4 2.03291 -0.00016 -0.00013 -0.00193 -0.00206 2.03085 R5 2.85245 0.00054 0.00025 0.00285 0.00310 2.85555 R6 2.93366 -0.00287 0.00231 -0.00296 -0.00065 2.93301 R7 2.05843 -0.00095 0.00046 -0.00188 -0.00142 2.05701 R8 2.05631 -0.00097 -0.00011 -0.00211 -0.00221 2.05410 R9 2.85235 -0.00012 0.00147 0.00644 0.00791 2.86026 R10 2.04982 0.00017 -0.00001 0.00171 0.00170 2.05153 R11 2.05443 -0.00175 -0.00025 -0.00518 -0.00543 2.04899 R12 2.48184 0.00294 -0.00178 0.00131 -0.00047 2.48137 R13 2.03771 -0.00051 -0.00015 -0.00148 -0.00162 2.03609 R14 2.02980 -0.00039 -0.00005 -0.00103 -0.00109 2.02871 R15 2.02572 0.00111 -0.00084 -0.00093 -0.00177 2.02395 A1 2.13578 -0.00100 -0.00045 -0.00784 -0.00830 2.12748 A2 2.13262 -0.00079 -0.00055 -0.00574 -0.00630 2.12632 A3 2.01476 0.00179 0.00100 0.01361 0.01461 2.02937 A4 2.08049 0.00098 -0.00013 0.00345 0.00331 2.08380 A5 2.17301 -0.00150 -0.00088 -0.00905 -0.00995 2.16306 A6 2.02961 0.00052 0.00101 0.00571 0.00671 2.03632 A7 1.89628 0.00151 -0.00010 -0.01110 -0.01120 1.88508 A8 1.88791 0.00240 -0.00105 0.01076 0.00976 1.89768 A9 2.05106 -0.00713 0.00571 0.00004 0.00573 2.05679 A10 1.84312 -0.00022 0.00161 0.01150 0.01310 1.85623 A11 1.87690 0.00278 -0.00151 -0.00627 -0.00783 1.86907 A12 1.89785 0.00125 -0.00494 -0.00361 -0.00859 1.88927 A13 1.97679 -0.00421 0.00203 0.00251 0.00452 1.98131 A14 1.92671 0.00057 -0.00336 0.00039 -0.00299 1.92371 A15 1.90159 0.00178 0.00125 -0.00629 -0.00507 1.89653 A16 1.90345 0.00124 -0.00081 0.00679 0.00599 1.90944 A17 1.89007 0.00092 0.00070 -0.01157 -0.01088 1.87919 A18 1.86134 -0.00004 0.00020 0.00827 0.00850 1.86984 A19 2.24594 -0.00573 0.00257 -0.00331 -0.00088 2.24506 A20 1.97780 0.00261 -0.00098 -0.00177 -0.00290 1.97490 A21 2.05929 0.00313 -0.00160 0.00566 0.00391 2.06320 A22 2.11821 -0.00024 -0.00032 -0.00584 -0.00621 2.11201 A23 2.15801 -0.00200 -0.00060 -0.00964 -0.01030 2.14772 A24 2.00691 0.00225 0.00095 0.01565 0.01655 2.02346 D1 -3.12406 -0.00048 0.00138 -0.00866 -0.00728 -3.13134 D2 0.03077 -0.00015 0.00184 -0.01848 -0.01664 0.01414 D3 0.01060 -0.00029 -0.00154 -0.00304 -0.00459 0.00601 D4 -3.11775 0.00003 -0.00108 -0.01287 -0.01394 -3.13170 D5 1.74546 0.00066 0.02822 0.09197 0.12020 1.86565 D6 -2.39766 -0.00032 0.02611 0.10290 0.12901 -2.26865 D7 -0.35920 0.00100 0.02517 0.10943 0.13460 -0.22460 D8 -1.38324 0.00098 0.02867 0.08241 0.11109 -1.27215 D9 0.75682 -0.00001 0.02657 0.09334 0.11991 0.87673 D10 2.79529 0.00131 0.02563 0.09987 0.12550 2.92078 D11 -2.73486 -0.00164 -0.00712 0.00074 -0.00637 -2.74123 D12 1.39541 -0.00036 -0.00360 -0.00655 -0.01015 1.38527 D13 -0.62368 -0.00146 -0.00379 -0.01370 -0.01746 -0.64114 D14 -0.74212 0.00012 -0.00583 0.01411 0.00826 -0.73385 D15 -2.89503 0.00141 -0.00230 0.00683 0.00448 -2.89055 D16 1.36906 0.00030 -0.00249 -0.00032 -0.00283 1.36623 D17 1.41370 -0.00144 -0.00912 0.01833 0.00922 1.42292 D18 -0.73922 -0.00015 -0.00559 0.01105 0.00544 -0.73377 D19 -2.75831 -0.00126 -0.00578 0.00390 -0.00187 -2.76018 D20 -0.06379 0.00072 0.01713 0.04207 0.05921 -0.00458 D21 3.09766 0.00006 0.02486 0.00631 0.03121 3.12887 D22 -2.20832 0.00149 0.01447 0.06202 0.07649 -2.13184 D23 0.95313 0.00083 0.02220 0.02625 0.04849 1.00161 D24 2.08699 -0.00030 0.01589 0.05360 0.06942 2.15641 D25 -1.03475 -0.00096 0.02361 0.01784 0.04142 -0.99333 D26 -3.12822 -0.00070 0.00502 -0.03101 -0.02603 3.12894 D27 0.00239 0.00019 -0.00212 -0.01115 -0.01331 -0.01091 D28 -0.00728 -0.00002 -0.00302 0.00610 0.00312 -0.00416 D29 3.12334 0.00087 -0.01016 0.02597 0.01584 3.13918 Item Value Threshold Converged? Maximum Force 0.007125 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.311902 0.001800 NO RMS Displacement 0.071484 0.001200 NO Predicted change in Energy=-3.855704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183446 2.750134 -0.227197 2 6 0 0.272652 1.534923 -0.437031 3 1 0 -0.351472 3.130456 0.764123 4 1 0 -0.405211 3.419321 -1.036872 5 1 0 0.434859 1.199154 -1.444942 6 6 0 -0.444206 -0.602432 0.780394 7 6 0 0.588494 0.550466 0.665008 8 1 0 -0.391774 -1.001176 1.791898 9 1 0 -1.442984 -0.189125 0.665726 10 1 0 1.580498 0.133136 0.522408 11 1 0 0.597684 1.079983 1.611154 12 6 0 -0.304501 -1.774198 -0.167441 13 6 0 0.590257 -1.964451 -1.109466 14 1 0 -1.051656 -2.535080 -0.013438 15 1 0 0.581705 -2.855218 -1.708602 16 1 0 1.365289 -1.258940 -1.330109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314835 0.000000 3 H 1.074985 2.092373 0.000000 4 H 1.073575 2.090517 1.824805 0.000000 5 H 2.066578 1.074680 3.037797 2.408605 0.000000 6 C 3.510404 2.562089 3.734076 4.413443 2.995095 7 C 2.496089 1.511093 2.747673 3.480542 2.212756 8 H 4.265263 3.441132 4.257738 5.248134 4.000239 9 H 3.320089 2.670547 3.495812 4.122705 3.147783 10 H 3.243776 2.143827 3.574194 4.144081 2.513832 11 H 2.603671 2.123130 2.413048 3.672920 3.062750 12 C 4.526346 3.369877 4.992560 5.266754 3.319561 13 C 4.858429 3.577522 5.509562 5.475512 3.185136 14 H 5.360314 4.300947 5.761350 6.076199 4.266548 15 H 5.848076 4.581021 6.543201 6.387102 4.065589 16 H 4.437079 3.130035 5.157507 5.010667 2.630801 6 7 8 9 10 6 C 0.000000 7 C 1.552082 0.000000 8 H 1.088525 2.153694 0.000000 9 H 1.086982 2.161920 1.741475 0.000000 10 H 2.169573 1.085620 2.605404 3.043984 0.000000 11 H 2.146210 1.084281 2.311475 2.582402 1.745798 12 C 1.513587 2.625734 2.108126 2.121973 2.768941 13 C 2.548878 3.077917 3.210950 3.230659 2.836100 14 H 2.175843 3.559631 2.459176 2.473440 3.786125 15 H 3.510362 4.151236 4.079049 4.104248 3.860732 16 H 2.856484 2.803187 3.591747 3.607528 2.327232 11 12 13 14 15 11 H 0.000000 12 C 3.481909 0.000000 13 C 4.082942 1.313087 0.000000 14 H 4.292820 1.077450 2.054938 0.000000 15 H 5.148480 2.080659 1.073547 2.375697 0.000000 16 H 3.835468 2.098925 1.071030 3.033773 1.818066 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 -2.641735 0.289547 -0.343895 2 6 0 -1.403371 0.539569 0.020435 3 1 0 -3.112058 -0.656579 -0.145822 4 1 0 -3.240867 1.020841 -0.852631 5 1 0 -0.976063 1.503007 -0.189641 6 6 0 0.601851 -1.042709 -0.179019 7 6 0 -0.514277 -0.457373 0.726850 8 1 0 0.910181 -1.998129 0.241682 9 1 0 0.179460 -1.260756 -1.156552 10 1 0 -0.065170 -0.003476 1.604831 11 1 0 -1.125435 -1.283912 1.071790 12 6 0 1.855856 -0.218725 -0.377683 13 6 0 2.147802 0.962096 0.116916 14 1 0 2.584176 -0.701016 -1.008433 15 1 0 3.087891 1.434290 -0.097019 16 1 0 1.481127 1.511301 0.750179 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7488934 1.8636599 1.6776191 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 217.8851608249 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) = -231.688113532 A.U. after 12 cycles Convg = 0.2501D-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 -0.000590051 0.002295974 0.000217170 2 6 0.000912748 -0.003099151 -0.000889370 3 1 -0.000047576 0.000033038 -0.000085482 4 1 -0.000093265 -0.000070838 0.000127804 5 1 -0.000931121 -0.001489089 -0.000367883 6 6 -0.000074019 0.000394353 0.001090510 7 6 0.000408795 -0.001797692 0.000013864 8 1 -0.000239891 -0.000010937 -0.000448332 9 1 0.000659473 0.000493166 0.000722318 10 1 -0.000385410 0.000033465 0.000371593 11 1 0.000124048 0.000405652 -0.000074251 12 6 -0.003515506 0.000760180 0.001354249 13 6 0.002579489 0.000387038 -0.001901684 14 1 -0.000174302 0.000054523 -0.000040250 15 1 0.000101993 0.000263293 -0.000147132 16 1 0.001264596 0.001347027 0.000056874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003515506 RMS 0.001076074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009178970 RMS 0.001995361 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.24D-04 DEPred=-3.86D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 3.39D-01 DXNew= 2.4000D+00 1.0179D+00 Trust test= 1.10D+00 RLast= 3.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00292 0.00438 0.01332 0.01516 Eigenvalues --- 0.02660 0.02679 0.02710 0.02947 0.03563 Eigenvalues --- 0.04960 0.05363 0.05436 0.09358 0.10080 Eigenvalues --- 0.12971 0.13096 0.13887 0.15987 0.16002 Eigenvalues --- 0.16011 0.16095 0.16328 0.20726 0.22080 Eigenvalues --- 0.22166 0.27657 0.28493 0.28859 0.36718 Eigenvalues --- 0.36923 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.37252 0.37303 0.37700 0.53934 Eigenvalues --- 0.64204 1.27415 RFO step: Lambda=-3.45290730D-04 EMin= 1.68469797D-03 Quartic linear search produced a step of 0.22014. Iteration 1 RMS(Cart)= 0.04147111 RMS(Int)= 0.00098584 Iteration 2 RMS(Cart)= 0.00135450 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48468 0.00238 0.00059 0.00097 0.00156 2.48624 R2 2.03143 -0.00006 -0.00055 -0.00047 -0.00102 2.03041 R3 2.02876 -0.00012 -0.00010 -0.00018 -0.00028 2.02849 R4 2.03085 0.00067 -0.00045 0.00007 -0.00039 2.03047 R5 2.85555 -0.00063 0.00068 -0.00234 -0.00166 2.85389 R6 2.93301 -0.00309 -0.00014 -0.00349 -0.00363 2.92938 R7 2.05701 -0.00042 -0.00031 0.00008 -0.00024 2.05678 R8 2.05410 -0.00049 -0.00049 -0.00043 -0.00092 2.05318 R9 2.86026 -0.00173 0.00174 0.00097 0.00271 2.86297 R10 2.05153 -0.00041 0.00037 0.00069 0.00106 2.05259 R11 2.04899 0.00013 -0.00120 0.00048 -0.00071 2.04828 R12 2.48137 0.00383 -0.00010 0.00252 0.00241 2.48379 R13 2.03609 0.00008 -0.00036 0.00035 0.00000 2.03608 R14 2.02871 -0.00014 -0.00024 -0.00024 -0.00048 2.02823 R15 2.02395 0.00179 -0.00039 0.00010 -0.00029 2.02366 A1 2.12748 0.00006 -0.00183 -0.00060 -0.00244 2.12504 A2 2.12632 0.00003 -0.00139 -0.00002 -0.00141 2.12491 A3 2.02937 -0.00009 0.00322 0.00065 0.00386 2.03323 A4 2.08380 0.00050 0.00073 0.00180 0.00252 2.08632 A5 2.16306 0.00084 -0.00219 0.00305 0.00085 2.16391 A6 2.03632 -0.00134 0.00148 -0.00489 -0.00342 2.03290 A7 1.88508 0.00301 -0.00247 0.00133 -0.00114 1.88394 A8 1.89768 0.00177 0.00215 -0.00202 0.00013 1.89780 A9 2.05679 -0.00918 0.00126 -0.00187 -0.00062 2.05617 A10 1.85623 -0.00123 0.00288 -0.00322 -0.00033 1.85590 A11 1.86907 0.00318 -0.00172 -0.00184 -0.00357 1.86550 A12 1.88927 0.00305 -0.00189 0.00732 0.00542 1.89469 A13 1.98131 -0.00555 0.00099 0.00078 0.00177 1.98308 A14 1.92371 0.00133 -0.00066 0.00173 0.00107 1.92478 A15 1.89653 0.00196 -0.00112 -0.00357 -0.00468 1.89184 A16 1.90944 0.00095 0.00132 -0.00136 -0.00005 1.90939 A17 1.87919 0.00235 -0.00240 0.00291 0.00052 1.87970 A18 1.86984 -0.00079 0.00187 -0.00057 0.00130 1.87115 A19 2.24506 -0.00577 -0.00019 0.00115 0.00092 2.24598 A20 1.97490 0.00282 -0.00064 -0.00362 -0.00429 1.97061 A21 2.06320 0.00295 0.00086 0.00255 0.00338 2.06659 A22 2.11201 0.00061 -0.00137 -0.00016 -0.00154 2.11047 A23 2.14772 -0.00073 -0.00227 -0.00038 -0.00266 2.14506 A24 2.02346 0.00012 0.00364 0.00056 0.00419 2.02765 D1 -3.13134 -0.00028 -0.00160 -0.01018 -0.01179 3.14005 D2 0.01414 0.00022 -0.00366 -0.00011 -0.00377 0.01037 D3 0.00601 -0.00016 -0.00101 -0.00301 -0.00403 0.00198 D4 -3.13170 0.00035 -0.00307 0.00706 0.00399 -3.12770 D5 1.86565 0.00105 0.02646 0.05389 0.08036 1.94601 D6 -2.26865 -0.00070 0.02840 0.05399 0.08239 -2.18626 D7 -0.22460 0.00026 0.02963 0.05219 0.08183 -0.14277 D8 -1.27215 0.00154 0.02446 0.06369 0.08814 -1.18401 D9 0.87673 -0.00021 0.02640 0.06379 0.09018 0.96691 D10 2.92078 0.00075 0.02763 0.06199 0.08961 3.01040 D11 -2.74123 -0.00158 -0.00140 -0.01965 -0.02105 -2.76227 D12 1.38527 -0.00009 -0.00223 -0.02143 -0.02367 1.36160 D13 -0.64114 -0.00095 -0.00384 -0.02163 -0.02547 -0.66661 D14 -0.73385 -0.00053 0.00182 -0.02378 -0.02197 -0.75582 D15 -2.89055 0.00096 0.00099 -0.02556 -0.02458 -2.91513 D16 1.36623 0.00010 -0.00062 -0.02576 -0.02639 1.33984 D17 1.42292 -0.00181 0.00203 -0.01697 -0.01494 1.40798 D18 -0.73377 -0.00032 0.00120 -0.01875 -0.01756 -0.75133 D19 -2.76018 -0.00118 -0.00041 -0.01895 -0.01936 -2.77954 D20 -0.00458 0.00083 0.01303 0.01594 0.02898 0.02439 D21 3.12887 0.00088 0.00687 0.02710 0.03397 -3.12035 D22 -2.13184 0.00060 0.01684 0.01697 0.03380 -2.09803 D23 1.00161 0.00065 0.01067 0.02813 0.03880 1.04041 D24 2.15641 -0.00105 0.01528 0.01806 0.03334 2.18975 D25 -0.99333 -0.00100 0.00912 0.02922 0.03834 -0.95499 D26 3.12894 0.00016 -0.00573 0.01001 0.00428 3.13322 D27 -0.01091 0.00018 -0.00293 0.00344 0.00051 -0.01040 D28 -0.00416 0.00011 0.00069 -0.00161 -0.00092 -0.00508 D29 3.13918 0.00013 0.00349 -0.00818 -0.00469 3.13449 Item Value Threshold Converged? Maximum Force 0.009179 0.000450 NO RMS Force 0.001995 0.000300 NO Maximum Displacement 0.194699 0.001800 NO RMS Displacement 0.041433 0.001200 NO Predicted change in Energy=-1.959980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153106 2.768106 -0.231562 2 6 0 0.239479 1.529349 -0.437289 3 1 0 -0.258963 3.170640 0.758990 4 1 0 -0.387530 3.428716 -1.044513 5 1 0 0.331829 1.163080 -1.443180 6 6 0 -0.448072 -0.614888 0.783122 7 6 0 0.565185 0.552563 0.667497 8 1 0 -0.376214 -1.022760 1.789647 9 1 0 -1.453690 -0.215057 0.686493 10 1 0 1.565019 0.150410 0.531856 11 1 0 0.560009 1.087945 1.609934 12 6 0 -0.297797 -1.778739 -0.175082 13 6 0 0.610425 -1.963618 -1.107019 14 1 0 -1.054104 -2.534043 -0.039395 15 1 0 0.603583 -2.847229 -1.716231 16 1 0 1.390134 -1.257523 -1.307658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315661 0.000000 3 H 1.074445 2.091258 0.000000 4 H 1.073429 2.090324 1.826405 0.000000 5 H 2.068644 1.074476 3.037908 2.410295 0.000000 6 C 3.544183 2.561226 3.790325 4.437865 2.953953 7 C 2.496573 1.510214 2.746255 3.480072 2.209557 8 H 4.301828 3.442612 4.319792 5.277142 3.966156 9 H 3.381361 2.678181 3.591041 4.172548 3.102071 10 H 3.222901 2.144241 3.535574 4.128520 2.539099 11 H 2.592794 2.118655 2.394251 3.663759 3.062550 12 C 4.549497 3.361676 5.036899 5.280299 3.264782 13 C 4.872229 3.575886 5.531585 5.484258 3.157033 14 H 5.381589 4.282853 5.814901 6.083508 4.190482 15 H 5.857372 4.574134 6.563951 6.389131 4.028770 16 H 4.443563 3.138185 5.157439 5.018981 2.645315 6 7 8 9 10 6 C 0.000000 7 C 1.550161 0.000000 8 H 1.088400 2.151068 0.000000 9 H 1.086494 2.159967 1.740772 0.000000 10 H 2.168260 1.086183 2.593598 3.044681 0.000000 11 H 2.144641 1.083904 2.316006 2.570125 1.746788 12 C 1.515021 2.624814 2.106612 2.126853 2.773348 13 C 2.551886 3.079306 3.201460 3.245723 2.840120 14 H 2.174158 3.556533 2.467571 2.462575 3.793734 15 H 3.512278 4.152376 4.071839 4.115068 3.868346 16 H 2.857157 2.803246 3.573290 3.626390 2.323074 11 12 13 14 15 11 H 0.000000 12 C 3.484249 0.000000 13 C 4.086125 1.314364 0.000000 14 H 4.294699 1.077448 2.058121 0.000000 15 H 5.152753 2.080696 1.073291 2.378611 0.000000 16 H 3.834406 2.098453 1.070875 3.035176 1.820099 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 -2.659203 0.304519 -0.315072 2 6 0 -1.399242 0.525596 -0.007519 3 1 0 -3.149288 -0.617903 -0.063304 4 1 0 -3.250621 1.035036 -0.833548 5 1 0 -0.944209 1.460675 -0.277835 6 6 0 0.614722 -1.046720 -0.185426 7 6 0 -0.516661 -0.471680 0.704688 8 1 0 0.934042 -1.992779 0.247727 9 1 0 0.204019 -1.281589 -1.163500 10 1 0 -0.083369 -0.023250 1.594048 11 1 0 -1.132725 -1.301421 1.031555 12 6 0 1.861103 -0.206536 -0.374935 13 6 0 2.146021 0.968465 0.140570 14 1 0 2.585622 -0.671259 -1.023009 15 1 0 3.079380 1.453096 -0.073741 16 1 0 1.476702 1.497531 0.787774 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7948414 1.8566575 1.6678811 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 217.7946212558 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) = -231.688415487 A.U. after 11 cycles Convg = 0.2082D-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 -0.000493990 0.000425911 -0.000281205 2 6 -0.000191413 -0.002823097 -0.001137299 3 1 0.000068166 0.000575503 0.000066187 4 1 0.000057867 0.000236841 0.000268175 5 1 -0.000467801 -0.001050241 -0.000616706 6 6 0.000921296 -0.000380477 0.001140857 7 6 0.000987220 -0.001114662 0.000309783 8 1 -0.000419171 0.000119311 -0.000105649 9 1 0.000323927 0.000154362 0.000160160 10 1 -0.000575399 0.000175581 0.000277100 11 1 0.000606494 0.000169546 0.000500507 12 6 -0.003933939 0.001701354 0.000279724 13 6 0.000860765 0.000940459 -0.000272580 14 1 0.000280671 -0.000412278 -0.000256876 15 1 0.000474052 0.000145315 -0.000186369 16 1 0.001501255 0.001136572 -0.000145809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003933939 RMS 0.000939173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009024198 RMS 0.001993637 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.02D-04 DEPred=-1.96D-04 R= 1.54D+00 SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.4000D+00 7.0913D-01 Trust test= 1.54D+00 RLast= 2.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00288 0.00387 0.01400 0.01589 Eigenvalues --- 0.02652 0.02682 0.02804 0.03009 0.03577 Eigenvalues --- 0.05053 0.05205 0.05472 0.09344 0.10091 Eigenvalues --- 0.12312 0.12980 0.13951 0.15995 0.16004 Eigenvalues --- 0.16014 0.16085 0.16738 0.20599 0.22077 Eigenvalues --- 0.22435 0.27222 0.28479 0.29064 0.36335 Eigenvalues --- 0.36951 0.37214 0.37230 0.37230 0.37233 Eigenvalues --- 0.37243 0.37246 0.37311 0.37886 0.53935 Eigenvalues --- 0.67005 0.74561 RFO step: Lambda=-5.82783586D-04 EMin= 1.50063039D-03 Quartic linear search produced a step of 1.38708. Iteration 1 RMS(Cart)= 0.08498065 RMS(Int)= 0.00349540 Iteration 2 RMS(Cart)= 0.00523920 RMS(Int)= 0.00002070 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00001837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48624 0.00128 0.00216 0.00093 0.00309 2.48933 R2 2.03041 0.00027 -0.00141 -0.00061 -0.00202 2.02839 R3 2.02849 -0.00007 -0.00038 -0.00053 -0.00091 2.02758 R4 2.03047 0.00090 -0.00054 0.00020 -0.00033 2.03013 R5 2.85389 -0.00024 -0.00230 0.00229 -0.00001 2.85388 R6 2.92938 -0.00252 -0.00503 -0.00420 -0.00923 2.92015 R7 2.05678 -0.00017 -0.00033 -0.00034 -0.00066 2.05612 R8 2.05318 -0.00026 -0.00128 -0.00172 -0.00300 2.05018 R9 2.86297 -0.00241 0.00376 0.00187 0.00563 2.86860 R10 2.05259 -0.00063 0.00147 -0.00026 0.00121 2.05380 R11 2.04828 0.00052 -0.00099 -0.00037 -0.00136 2.04692 R12 2.48379 0.00208 0.00335 0.00004 0.00339 2.48718 R13 2.03608 0.00006 0.00000 -0.00077 -0.00077 2.03531 R14 2.02823 -0.00002 -0.00067 -0.00057 -0.00124 2.02698 R15 2.02366 0.00187 -0.00041 0.00023 -0.00017 2.02349 A1 2.12504 0.00039 -0.00339 -0.00224 -0.00564 2.11940 A2 2.12491 0.00014 -0.00196 -0.00280 -0.00478 2.12013 A3 2.03323 -0.00054 0.00535 0.00509 0.01042 2.04365 A4 2.08632 0.00019 0.00350 0.00119 0.00465 2.09097 A5 2.16391 0.00082 0.00118 -0.00165 -0.00051 2.16340 A6 2.03290 -0.00101 -0.00474 0.00070 -0.00408 2.02882 A7 1.88394 0.00283 -0.00158 0.00347 0.00185 1.88579 A8 1.89780 0.00217 0.00017 0.00306 0.00322 1.90103 A9 2.05617 -0.00902 -0.00086 -0.00946 -0.01034 2.04583 A10 1.85590 -0.00121 -0.00045 0.00435 0.00389 1.85980 A11 1.86550 0.00340 -0.00495 0.00449 -0.00048 1.86503 A12 1.89469 0.00243 0.00752 -0.00447 0.00305 1.89774 A13 1.98308 -0.00620 0.00246 -0.00675 -0.00430 1.97877 A14 1.92478 0.00134 0.00148 -0.00329 -0.00182 1.92296 A15 1.89184 0.00256 -0.00649 0.00539 -0.00109 1.89075 A16 1.90939 0.00129 -0.00007 0.00013 0.00005 1.90944 A17 1.87970 0.00232 0.00072 0.00429 0.00501 1.88471 A18 1.87115 -0.00102 0.00181 0.00090 0.00270 1.87384 A19 2.24598 -0.00609 0.00128 -0.00962 -0.00840 2.23759 A20 1.97061 0.00358 -0.00595 0.00715 0.00114 1.97175 A21 2.06659 0.00251 0.00469 0.00239 0.00703 2.07361 A22 2.11047 0.00073 -0.00213 -0.00216 -0.00430 2.10617 A23 2.14506 -0.00041 -0.00369 -0.00408 -0.00778 2.13728 A24 2.02765 -0.00032 0.00582 0.00626 0.01206 2.03972 D1 3.14005 0.00010 -0.01635 0.01577 -0.00057 3.13948 D2 0.01037 0.00032 -0.00523 -0.00959 -0.01483 -0.00446 D3 0.00198 -0.00022 -0.00559 -0.00214 -0.00772 -0.00574 D4 -3.12770 0.00001 0.00554 -0.02751 -0.02198 3.13350 D5 1.94601 0.00106 0.11146 0.05250 0.16395 2.10996 D6 -2.18626 -0.00074 0.11429 0.04523 0.15952 -2.02674 D7 -0.14277 0.00028 0.11350 0.04762 0.16111 0.01834 D8 -1.18401 0.00127 0.12226 0.02784 0.15010 -1.03391 D9 0.96691 -0.00053 0.12509 0.02057 0.14567 1.11258 D10 3.01040 0.00049 0.12430 0.02296 0.14726 -3.12552 D11 -2.76227 -0.00167 -0.02920 -0.03896 -0.06815 -2.83043 D12 1.36160 0.00004 -0.03283 -0.02993 -0.06276 1.29884 D13 -0.66661 -0.00071 -0.03533 -0.03342 -0.06876 -0.73537 D14 -0.75582 -0.00049 -0.03047 -0.03045 -0.06092 -0.81674 D15 -2.91513 0.00122 -0.03410 -0.02143 -0.05552 -2.97066 D16 1.33984 0.00047 -0.03660 -0.02492 -0.06152 1.27832 D17 1.40798 -0.00220 -0.02072 -0.04115 -0.06187 1.34611 D18 -0.75133 -0.00049 -0.02435 -0.03212 -0.05648 -0.80781 D19 -2.77954 -0.00124 -0.02686 -0.03561 -0.06248 -2.84202 D20 0.02439 0.00089 0.04019 0.02932 0.06951 0.09391 D21 -3.12035 0.00071 0.04712 0.00178 0.04892 -3.07143 D22 -2.09803 0.00057 0.04689 0.02757 0.07443 -2.02360 D23 1.04041 0.00039 0.05382 0.00003 0.05384 1.09425 D24 2.18975 -0.00093 0.04625 0.02242 0.06866 2.25841 D25 -0.95499 -0.00111 0.05318 -0.00513 0.04807 -0.90692 D26 3.13322 -0.00017 0.00594 -0.02650 -0.02057 3.11265 D27 -0.01040 0.00013 0.00071 -0.01259 -0.01190 -0.02230 D28 -0.00508 0.00002 -0.00127 0.00234 0.00108 -0.00400 D29 3.13449 0.00032 -0.00651 0.01625 0.00976 -3.13894 Item Value Threshold Converged? Maximum Force 0.009024 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.345398 0.001800 NO RMS Displacement 0.085168 0.001200 NO Predicted change in Energy=-4.848827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094289 2.777244 -0.262636 2 6 0 0.171169 1.498495 -0.434694 3 1 0 -0.081521 3.225300 0.712670 4 1 0 -0.329421 3.417017 -1.091260 5 1 0 0.149053 1.076761 -1.422506 6 6 0 -0.456310 -0.642775 0.806936 7 6 0 0.518313 0.550525 0.688503 8 1 0 -0.335391 -1.079890 1.795957 9 1 0 -1.474524 -0.271843 0.755210 10 1 0 1.531810 0.178040 0.564936 11 1 0 0.487711 1.101172 1.620781 12 6 0 -0.297089 -1.771396 -0.195653 13 6 0 0.635972 -1.920737 -1.111820 14 1 0 -1.052251 -2.532723 -0.095019 15 1 0 0.647507 -2.786408 -1.745085 16 1 0 1.415449 -1.201831 -1.260706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317297 0.000000 3 H 1.073377 2.088576 0.000000 4 H 1.072947 2.088635 1.830949 0.000000 5 H 2.072717 1.074301 3.037821 2.411526 0.000000 6 C 3.601607 2.553510 3.887332 4.483431 2.879875 7 C 2.497644 1.510208 2.741314 3.478935 2.206725 8 H 4.378746 3.446806 4.446641 5.343990 3.904399 9 H 3.498284 2.694119 3.764608 4.281168 3.032686 10 H 3.175678 2.143410 3.451152 4.086335 2.582565 11 H 2.587508 2.117319 2.379203 3.658690 3.062169 12 C 4.553652 3.311887 5.083157 5.265243 3.133083 13 C 4.829640 3.516489 5.506837 5.424391 3.052640 14 H 5.398291 4.226448 5.894871 6.075721 4.029111 15 H 5.805354 4.506042 6.535493 6.313822 3.908528 16 H 4.371326 3.085821 5.072930 4.940348 2.611881 6 7 8 9 10 6 C 0.000000 7 C 1.545277 0.000000 8 H 1.088050 2.147910 0.000000 9 H 1.084909 2.156882 1.741757 0.000000 10 H 2.164468 1.086825 2.565977 3.045758 0.000000 11 H 2.143565 1.083185 2.337780 2.546517 1.748463 12 C 1.517999 2.614944 2.108591 2.130529 2.779149 13 C 2.551057 3.059762 3.178952 3.264789 2.831767 14 H 2.177286 3.547816 2.490060 2.452098 3.802782 15 H 3.510895 4.132089 4.051823 4.132497 3.860847 16 H 2.844498 2.770383 3.524699 3.644275 2.291409 11 12 13 14 15 11 H 0.000000 12 C 3.488122 0.000000 13 C 4.076889 1.316157 0.000000 14 H 4.303562 1.077040 2.063616 0.000000 15 H 5.144693 2.079243 1.072634 2.382489 0.000000 16 H 3.803615 2.095598 1.070783 3.036387 1.826264 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 -2.666264 0.341968 -0.267774 2 6 0 -1.373625 0.488016 -0.060349 3 1 0 -3.192666 -0.529743 0.071576 4 1 0 -3.239476 1.090325 -0.780224 5 1 0 -0.872574 1.370419 -0.413103 6 6 0 0.648106 -1.065733 -0.197749 7 6 0 -0.515707 -0.523347 0.662041 8 1 0 1.004370 -1.986514 0.259515 9 1 0 0.266457 -1.334402 -1.177130 10 1 0 -0.118184 -0.092304 1.577119 11 1 0 -1.141499 -1.361106 0.944590 12 6 0 1.857676 -0.165993 -0.375883 13 6 0 2.096665 0.998077 0.189886 14 1 0 2.595999 -0.581055 -1.041178 15 1 0 3.011506 1.523340 -0.004295 16 1 0 1.404966 1.463111 0.862100 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7073277 1.8817491 1.6755767 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 218.1373432218 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) = -231.689014462 A.U. after 12 cycles Convg = 0.7540D-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 0.000362442 -0.003310304 -0.001396723 2 6 0.000529712 -0.000464402 -0.000487836 3 1 -0.000183559 0.001704239 0.000227818 4 1 -0.000558099 0.000970114 0.000662322 5 1 -0.000388668 -0.000565189 -0.000693459 6 6 0.001837406 -0.002344798 -0.000121338 7 6 0.000442734 -0.000124105 -0.000617969 8 1 -0.000855960 0.000013446 0.000287524 9 1 -0.000612257 0.000426004 0.000053574 10 1 -0.000776916 0.000281773 0.000318992 11 1 0.001136817 0.000124176 0.001203111 12 6 -0.002133365 0.002235024 0.001185104 13 6 -0.001781589 0.000891790 0.002516043 14 1 0.000228447 -0.000575764 -0.000930640 15 1 0.001042996 0.000387545 -0.001107689 16 1 0.001709860 0.000350450 -0.001098834 ------------------------------------------------------------------- Cartesian Forces: Max 0.003310304 RMS 0.001145859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006577325 RMS 0.001573619 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.99D-04 DEPred=-4.85D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 4.51D-01 DXNew= 2.4000D+00 1.3535D+00 Trust test= 1.24D+00 RLast= 4.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00285 0.00386 0.01418 0.01598 Eigenvalues --- 0.02663 0.02681 0.02895 0.03014 0.03647 Eigenvalues --- 0.05032 0.05138 0.05510 0.09313 0.09996 Eigenvalues --- 0.12852 0.13204 0.13838 0.15994 0.16004 Eigenvalues --- 0.16013 0.16080 0.17106 0.20410 0.22082 Eigenvalues --- 0.22438 0.26456 0.28478 0.29425 0.35457 Eigenvalues --- 0.36974 0.37216 0.37230 0.37230 0.37236 Eigenvalues --- 0.37241 0.37289 0.37327 0.37944 0.46562 Eigenvalues --- 0.54037 0.68390 RFO step: Lambda=-4.97412497D-04 EMin= 1.61095735D-03 Quartic linear search produced a step of 0.49644. Iteration 1 RMS(Cart)= 0.05956703 RMS(Int)= 0.00131346 Iteration 2 RMS(Cart)= 0.00172350 RMS(Int)= 0.00002930 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00002928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48933 -0.00061 0.00153 -0.00071 0.00082 2.49015 R2 2.02839 0.00092 -0.00100 0.00173 0.00073 2.02911 R3 2.02758 0.00019 -0.00045 0.00052 0.00007 2.02764 R4 2.03013 0.00087 -0.00016 0.00079 0.00062 2.03076 R5 2.85388 0.00026 -0.00001 0.00125 0.00124 2.85512 R6 2.92015 -0.00065 -0.00458 -0.00100 -0.00559 2.91457 R7 2.05612 0.00016 -0.00033 0.00032 -0.00001 2.05610 R8 2.05018 0.00072 -0.00149 0.00206 0.00058 2.05076 R9 2.86860 -0.00292 0.00279 -0.00478 -0.00199 2.86661 R10 2.05380 -0.00086 0.00060 -0.00065 -0.00005 2.05375 R11 2.04692 0.00107 -0.00067 0.00149 0.00081 2.04774 R12 2.48718 0.00029 0.00168 0.00076 0.00244 2.48962 R13 2.03531 0.00016 -0.00038 0.00018 -0.00021 2.03511 R14 2.02698 0.00035 -0.00062 0.00079 0.00017 2.02716 R15 2.02349 0.00163 -0.00009 0.00197 0.00188 2.02537 A1 2.11940 0.00115 -0.00280 0.00508 0.00221 2.12161 A2 2.12013 0.00067 -0.00237 0.00293 0.00049 2.12061 A3 2.04365 -0.00181 0.00518 -0.00794 -0.00283 2.04082 A4 2.09097 -0.00046 0.00231 -0.00145 0.00076 2.09173 A5 2.16340 0.00123 -0.00025 0.00420 0.00385 2.16724 A6 2.02882 -0.00077 -0.00203 -0.00269 -0.00481 2.02401 A7 1.88579 0.00235 0.00092 0.00781 0.00874 1.89452 A8 1.90103 0.00145 0.00160 -0.00070 0.00086 1.90188 A9 2.04583 -0.00658 -0.00513 -0.01056 -0.01570 2.03013 A10 1.85980 -0.00107 0.00193 -0.00238 -0.00047 1.85933 A11 1.86503 0.00250 -0.00024 0.00562 0.00542 1.87045 A12 1.89774 0.00173 0.00152 0.00093 0.00240 1.90015 A13 1.97877 -0.00497 -0.00214 -0.00767 -0.00981 1.96897 A14 1.92296 0.00100 -0.00090 0.00005 -0.00087 1.92209 A15 1.89075 0.00236 -0.00054 0.00734 0.00682 1.89757 A16 1.90944 0.00116 0.00002 0.00174 0.00173 1.91117 A17 1.88471 0.00170 0.00249 0.00304 0.00554 1.89025 A18 1.87384 -0.00107 0.00134 -0.00427 -0.00294 1.87090 A19 2.23759 -0.00421 -0.00417 -0.00544 -0.00964 2.22795 A20 1.97175 0.00322 0.00057 0.00684 0.00737 1.97912 A21 2.07361 0.00099 0.00349 -0.00111 0.00235 2.07596 A22 2.10617 0.00117 -0.00214 0.00430 0.00216 2.10832 A23 2.13728 0.00069 -0.00386 0.00461 0.00073 2.13802 A24 2.03972 -0.00186 0.00599 -0.00885 -0.00287 2.03684 D1 3.13948 -0.00010 -0.00028 -0.02467 -0.02497 3.11451 D2 -0.00446 0.00038 -0.00736 0.00731 -0.00004 -0.00450 D3 -0.00574 0.00011 -0.00383 0.00112 -0.00272 -0.00846 D4 3.13350 0.00059 -0.01091 0.03311 0.02221 -3.12747 D5 2.10996 0.00045 0.08139 -0.02059 0.06079 2.17075 D6 -2.02674 -0.00086 0.07919 -0.02380 0.05541 -1.97133 D7 0.01834 -0.00019 0.07998 -0.02464 0.05536 0.07370 D8 -1.03391 0.00091 0.07452 0.01036 0.08485 -0.94905 D9 1.11258 -0.00039 0.07232 0.00715 0.07947 1.19205 D10 -3.12552 0.00027 0.07311 0.00631 0.07941 -3.04611 D11 -2.83043 -0.00120 -0.03383 -0.02593 -0.05978 -2.89020 D12 1.29884 0.00014 -0.03116 -0.02188 -0.05305 1.24579 D13 -0.73537 -0.00017 -0.03413 -0.01942 -0.05358 -0.78895 D14 -0.81674 -0.00044 -0.03024 -0.02494 -0.05518 -0.87191 D15 -2.97066 0.00090 -0.02756 -0.02088 -0.04845 -3.01911 D16 1.27832 0.00059 -0.03054 -0.01843 -0.04898 1.22934 D17 1.34611 -0.00186 -0.03072 -0.03229 -0.06298 1.28313 D18 -0.80781 -0.00052 -0.02804 -0.02823 -0.05625 -0.86406 D19 -2.84202 -0.00082 -0.03102 -0.02578 -0.05678 -2.89880 D20 0.09391 0.00072 0.03451 0.03320 0.06770 0.16160 D21 -3.07143 0.00089 0.02428 0.04815 0.07244 -2.99899 D22 -2.02360 0.00006 0.03695 0.02562 0.06257 -1.96103 D23 1.09425 0.00024 0.02673 0.04057 0.06731 1.16156 D24 2.25841 -0.00083 0.03409 0.02505 0.05913 2.31755 D25 -0.90692 -0.00065 0.02386 0.04000 0.06388 -0.84304 D26 3.11265 0.00039 -0.01021 0.01887 0.00864 3.12129 D27 -0.02230 0.00017 -0.00591 0.00795 0.00204 -0.02026 D28 -0.00400 0.00018 0.00053 0.00307 0.00362 -0.00038 D29 -3.13894 -0.00004 0.00484 -0.00784 -0.00299 3.14126 Item Value Threshold Converged? Maximum Force 0.006577 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.158167 0.001800 NO RMS Displacement 0.059331 0.001200 NO Predicted change in Energy=-3.326781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069605 2.755994 -0.298935 2 6 0 0.154657 1.464180 -0.430609 3 1 0 -0.015877 3.241092 0.657494 4 1 0 -0.330905 3.368317 -1.140405 5 1 0 0.069041 1.002269 -1.397118 6 6 0 -0.453256 -0.656159 0.835521 7 6 0 0.508620 0.543302 0.713684 8 1 0 -0.303638 -1.122492 1.807110 9 1 0 -1.475294 -0.291536 0.822113 10 1 0 1.527253 0.181538 0.601241 11 1 0 0.468990 1.106611 1.638526 12 6 0 -0.306892 -1.744605 -0.210896 13 6 0 0.647234 -1.873338 -1.110200 14 1 0 -1.085997 -2.486841 -0.167730 15 1 0 0.652489 -2.702709 -1.790535 16 1 0 1.449369 -1.168669 -1.203650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317731 0.000000 3 H 1.073761 2.090566 0.000000 4 H 1.072981 2.089334 1.829718 0.000000 5 H 2.073832 1.074630 3.039896 2.413305 0.000000 6 C 3.616208 2.543321 3.925755 4.485048 2.829815 7 C 2.501149 1.510865 2.748877 3.481832 2.204396 8 H 4.419599 3.450840 4.521647 5.371774 3.862716 9 H 3.538382 2.703441 3.825763 4.307624 2.997313 10 H 3.160395 2.143340 3.427139 4.079417 2.606420 11 H 2.600827 2.123201 2.398651 3.671185 3.063655 12 C 4.507710 3.249247 5.069119 5.196782 3.015588 13 C 4.754232 3.441439 5.451774 5.332224 2.947159 14 H 5.342058 4.149566 5.885182 5.983238 3.875487 15 H 5.704711 4.411372 6.462842 6.184423 3.771214 16 H 4.304506 3.034101 5.005676 4.874179 2.579866 6 7 8 9 10 6 C 0.000000 7 C 1.542321 0.000000 8 H 1.088043 2.151793 0.000000 9 H 1.085215 2.155139 1.741690 0.000000 10 H 2.163109 1.086799 2.550839 3.047602 0.000000 11 H 2.145393 1.083615 2.365222 2.530136 1.746895 12 C 1.516947 2.598928 2.111725 2.131591 2.780951 13 C 2.545276 3.030827 3.158895 3.277354 2.815311 14 H 2.181346 3.535740 2.524584 2.439406 3.813219 15 H 3.508163 4.102243 4.044046 4.143325 3.847686 16 H 2.835643 2.737156 3.484228 3.664250 2.255384 11 12 13 14 15 11 H 0.000000 12 C 3.485942 0.000000 13 C 4.057999 1.317450 0.000000 14 H 4.312011 1.076932 2.066089 0.000000 15 H 5.128650 2.081738 1.072726 2.387976 0.000000 16 H 3.770412 2.098027 1.071780 3.039538 1.825577 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 -2.643727 0.371646 -0.255282 2 6 0 -1.343018 0.469355 -0.068142 3 1 0 -3.200252 -0.475888 0.098172 4 1 0 -3.192624 1.127737 -0.782850 5 1 0 -0.809217 1.317862 -0.455341 6 6 0 0.666245 -1.083877 -0.205310 7 6 0 -0.508676 -0.566035 0.649182 8 1 0 1.058251 -1.987615 0.256671 9 1 0 0.291505 -1.373750 -1.181646 10 1 0 -0.127149 -0.158343 1.581575 11 1 0 -1.141865 -1.407970 0.903028 12 6 0 1.833608 -0.133007 -0.390348 13 6 0 2.042540 1.013833 0.223476 14 1 0 2.560931 -0.482514 -1.103529 15 1 0 2.921772 1.593651 0.019754 16 1 0 1.356813 1.415334 0.942703 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5024132 1.9301381 1.7074131 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 218.7910892850 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) = -231.689419864 A.U. after 11 cycles Convg = 0.3450D-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 -0.001016688 -0.003879703 -0.000614698 2 6 -0.001324222 0.000361089 -0.000050130 3 1 0.000603035 0.001472250 -0.000036173 4 1 0.000250809 0.000964122 0.000360746 5 1 0.000696596 0.000100157 -0.000470649 6 6 0.001453310 -0.002607054 -0.000189312 7 6 0.001307979 0.001269985 -0.000150523 8 1 -0.000498859 0.000264591 0.000419251 9 1 -0.000316654 0.000338053 -0.000251091 10 1 -0.000807465 -0.000015430 0.000278329 11 1 0.000888195 0.000304503 0.000769620 12 6 -0.001245593 0.001570388 -0.000317993 13 6 -0.002510756 0.000689123 0.002503521 14 1 0.000493868 -0.000655649 -0.000803529 15 1 0.001023880 0.000083982 -0.000601705 16 1 0.001002567 -0.000260405 -0.000845666 ------------------------------------------------------------------- Cartesian Forces: Max 0.003879703 RMS 0.001115038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002869127 RMS 0.000821794 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -4.05D-04 DEPred=-3.33D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.4000D+00 8.7436D-01 Trust test= 1.22D+00 RLast= 2.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00268 0.00398 0.01447 0.01684 Eigenvalues --- 0.02674 0.02695 0.02960 0.03450 0.03714 Eigenvalues --- 0.04812 0.05161 0.05468 0.09252 0.09894 Eigenvalues --- 0.12978 0.13361 0.13595 0.15994 0.15999 Eigenvalues --- 0.16011 0.16058 0.16723 0.19932 0.22097 Eigenvalues --- 0.22335 0.24094 0.28454 0.29116 0.32870 Eigenvalues --- 0.36948 0.37186 0.37224 0.37230 0.37231 Eigenvalues --- 0.37237 0.37274 0.37299 0.37754 0.38749 Eigenvalues --- 0.53974 0.68120 RFO step: Lambda=-2.68618070D-04 EMin= 1.62780703D-03 Quartic linear search produced a step of 0.30735. Iteration 1 RMS(Cart)= 0.03424350 RMS(Int)= 0.00064170 Iteration 2 RMS(Cart)= 0.00104304 RMS(Int)= 0.00003769 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49015 -0.00142 0.00025 -0.00242 -0.00216 2.48799 R2 2.02911 0.00066 0.00022 0.00144 0.00166 2.03077 R3 2.02764 0.00021 0.00002 0.00068 0.00070 2.02834 R4 2.03076 0.00032 0.00019 0.00019 0.00038 2.03114 R5 2.85512 0.00020 0.00038 -0.00038 0.00000 2.85512 R6 2.91457 0.00081 -0.00172 0.00287 0.00115 2.91572 R7 2.05610 0.00019 0.00000 0.00047 0.00046 2.05657 R8 2.05076 0.00041 0.00018 0.00131 0.00149 2.05224 R9 2.86661 -0.00110 -0.00061 -0.00182 -0.00243 2.86418 R10 2.05375 -0.00078 -0.00002 -0.00122 -0.00124 2.05251 R11 2.04774 0.00078 0.00025 0.00150 0.00175 2.04948 R12 2.48962 -0.00112 0.00075 -0.00135 -0.00060 2.48902 R13 2.03511 0.00006 -0.00006 0.00023 0.00016 2.03527 R14 2.02716 0.00032 0.00005 0.00086 0.00092 2.02808 R15 2.02537 0.00065 0.00058 0.00126 0.00184 2.02721 A1 2.12161 0.00092 0.00068 0.00539 0.00593 2.12753 A2 2.12061 0.00054 0.00015 0.00354 0.00354 2.12415 A3 2.04082 -0.00144 -0.00087 -0.00836 -0.00938 2.03144 A4 2.09173 -0.00038 0.00023 -0.00086 -0.00068 2.09105 A5 2.16724 0.00052 0.00118 0.00275 0.00387 2.17111 A6 2.02401 -0.00014 -0.00148 -0.00147 -0.00301 2.02100 A7 1.89452 0.00075 0.00268 0.00479 0.00750 1.90203 A8 1.90188 0.00025 0.00026 -0.00642 -0.00621 1.89568 A9 2.03013 -0.00210 -0.00483 -0.00307 -0.00793 2.02220 A10 1.85933 -0.00034 -0.00014 -0.00184 -0.00198 1.85735 A11 1.87045 0.00117 0.00167 0.00825 0.00994 1.88039 A12 1.90015 0.00040 0.00074 -0.00138 -0.00073 1.89942 A13 1.96897 -0.00287 -0.00301 -0.00858 -0.01159 1.95737 A14 1.92209 0.00086 -0.00027 0.00378 0.00348 1.92556 A15 1.89757 0.00115 0.00210 0.00337 0.00550 1.90307 A16 1.91117 0.00045 0.00053 -0.00143 -0.00092 1.91025 A17 1.89025 0.00116 0.00170 0.00571 0.00744 1.89769 A18 1.87090 -0.00065 -0.00090 -0.00250 -0.00342 1.86748 A19 2.22795 -0.00171 -0.00296 -0.00230 -0.00527 2.22268 A20 1.97912 0.00202 0.00227 0.00629 0.00855 1.98767 A21 2.07596 -0.00031 0.00072 -0.00414 -0.00343 2.07253 A22 2.10832 0.00076 0.00066 0.00417 0.00483 2.11315 A23 2.13802 0.00080 0.00023 0.00542 0.00564 2.14366 A24 2.03684 -0.00155 -0.00088 -0.00959 -0.01048 2.02637 D1 3.11451 0.00089 -0.00767 0.03698 0.02930 -3.13937 D2 -0.00450 0.00062 -0.00001 0.01380 0.01378 0.00929 D3 -0.00846 -0.00019 -0.00084 -0.00026 -0.00110 -0.00956 D4 -3.12747 -0.00046 0.00683 -0.02345 -0.01662 3.13910 D5 2.17075 0.00044 0.01869 -0.00886 0.00982 2.18057 D6 -1.97133 -0.00036 0.01703 -0.01399 0.00303 -1.96830 D7 0.07370 0.00002 0.01701 -0.01289 0.00414 0.07783 D8 -0.94905 0.00018 0.02608 -0.03124 -0.00516 -0.95422 D9 1.19205 -0.00062 0.02442 -0.03636 -0.01195 1.18010 D10 -3.04611 -0.00024 0.02441 -0.03526 -0.01084 -3.05695 D11 -2.89020 -0.00027 -0.01837 -0.00841 -0.02677 -2.91698 D12 1.24579 0.00028 -0.01630 -0.00627 -0.02258 1.22321 D13 -0.78895 0.00015 -0.01647 -0.00570 -0.02217 -0.81112 D14 -0.87191 -0.00014 -0.01696 -0.01145 -0.02842 -0.90033 D15 -3.01911 0.00041 -0.01489 -0.00931 -0.02423 -3.04334 D16 1.22934 0.00029 -0.01505 -0.00874 -0.02382 1.20552 D17 1.28313 -0.00095 -0.01936 -0.02084 -0.04016 1.24297 D18 -0.86406 -0.00040 -0.01729 -0.01869 -0.03597 -0.90003 D19 -2.89880 -0.00052 -0.01745 -0.01812 -0.03556 -2.93436 D20 0.16160 0.00057 0.02081 0.04576 0.06657 0.22817 D21 -2.99899 0.00043 0.02226 0.03646 0.05870 -2.94028 D22 -1.96103 0.00010 0.01923 0.03522 0.05447 -1.90656 D23 1.16156 -0.00004 0.02069 0.02592 0.04660 1.20817 D24 2.31755 -0.00031 0.01817 0.03378 0.05196 2.36951 D25 -0.84304 -0.00045 0.01963 0.02447 0.04410 -0.79894 D26 3.12129 -0.00017 0.00266 -0.00806 -0.00540 3.11589 D27 -0.02026 0.00005 0.00063 -0.00048 0.00015 -0.02011 D28 -0.00038 -0.00004 0.00111 0.00159 0.00269 0.00231 D29 3.14126 0.00017 -0.00092 0.00917 0.00824 -3.13369 Item Value Threshold Converged? Maximum Force 0.002869 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.106973 0.001800 NO RMS Displacement 0.034089 0.001200 NO Predicted change in Energy=-1.629262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084423 2.737535 -0.314233 2 6 0 0.143624 1.445682 -0.426073 3 1 0 -0.012419 3.247314 0.629054 4 1 0 -0.342231 3.340483 -1.163979 5 1 0 0.064027 0.970273 -1.386758 6 6 0 -0.444782 -0.661815 0.851967 7 6 0 0.513050 0.541282 0.726447 8 1 0 -0.281257 -1.145627 1.812987 9 1 0 -1.465867 -0.292176 0.864201 10 1 0 1.531781 0.182174 0.612714 11 1 0 0.478871 1.111305 1.648473 12 6 0 -0.320804 -1.720843 -0.225209 13 6 0 0.649449 -1.855235 -1.105773 14 1 0 -1.122772 -2.439741 -0.224337 15 1 0 0.647190 -2.661811 -1.813737 16 1 0 1.482748 -1.181846 -1.160131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316585 0.000000 3 H 1.074640 2.093686 0.000000 4 H 1.073350 2.090653 1.825493 0.000000 5 H 2.072574 1.074833 3.042081 2.415072 0.000000 6 C 3.611850 2.534000 3.939279 4.482516 2.816823 7 C 2.502701 1.510866 2.758298 3.484356 2.202564 8 H 4.432015 3.450912 4.557620 5.384350 3.851574 9 H 3.532172 2.697298 3.833510 4.309558 3.000195 10 H 3.162470 2.145347 3.432186 4.079642 2.602555 11 H 2.610390 2.127896 2.417253 3.681484 3.066694 12 C 4.465528 3.206700 5.050490 5.147696 2.956247 13 C 4.717906 3.407918 5.429890 5.289831 2.899167 14 H 5.281140 4.091573 5.856941 5.907890 3.793140 15 H 5.651257 4.364710 6.428069 6.117898 3.703299 16 H 4.305010 3.039079 5.005413 4.876681 2.587614 6 7 8 9 10 6 C 0.000000 7 C 1.542932 0.000000 8 H 1.088289 2.158044 0.000000 9 H 1.086000 2.151683 1.741228 0.000000 10 H 2.162490 1.086144 2.547708 3.045348 0.000000 11 H 2.152095 1.084540 2.387175 2.523262 1.744907 12 C 1.515659 2.591944 2.118179 2.130510 2.784899 13 C 2.540539 3.019756 3.144664 3.286108 2.807623 14 H 2.186120 3.530779 2.556085 2.432008 3.823839 15 H 3.506903 4.090273 4.039054 4.153496 3.841669 16 H 2.834492 2.732885 3.457232 3.685615 2.237395 11 12 13 14 15 11 H 0.000000 12 C 3.488729 0.000000 13 C 4.051584 1.317134 0.000000 14 H 4.322339 1.077018 2.063817 0.000000 15 H 5.123635 2.084671 1.073212 2.389199 0.000000 16 H 3.762256 2.101760 1.072752 3.040846 1.820894 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 -2.625003 0.385735 -0.261126 2 6 0 -1.325382 0.462929 -0.065110 3 1 0 -3.204252 -0.447175 0.093250 4 1 0 -3.164815 1.158080 -0.775097 5 1 0 -0.779176 1.312630 -0.432442 6 6 0 0.670176 -1.092239 -0.207775 7 6 0 -0.506605 -0.585165 0.651703 8 1 0 1.081427 -1.990030 0.249628 9 1 0 0.286736 -1.390629 -1.179028 10 1 0 -0.125950 -0.190465 1.589264 11 1 0 -1.145748 -1.426067 0.897888 12 6 0 1.809922 -0.114087 -0.411293 13 6 0 2.024397 1.009911 0.240988 14 1 0 2.515609 -0.417683 -1.166146 15 1 0 2.882544 1.618453 0.028753 16 1 0 1.368593 1.370391 1.009604 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3861488 1.9568635 1.7294600 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 219.1612097747 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) = -231.689578222 A.U. after 10 cycles Convg = 0.8460D-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 0.000711835 -0.000624451 -0.000088887 2 6 0.000668140 -0.000005812 -0.000544386 3 1 -0.000371631 0.000202126 0.000060762 4 1 -0.000417271 0.000101393 0.000136114 5 1 -0.000193161 0.000144906 0.000004328 6 6 -0.000324753 -0.000774786 0.000400302 7 6 0.000557554 0.000981831 0.000437639 8 1 0.000049471 0.000064716 -0.000082129 9 1 0.000084868 -0.000060916 -0.000256600 10 1 -0.000378289 0.000171453 -0.000297564 11 1 0.000136056 -0.000139438 0.000171745 12 6 -0.000384812 -0.000004566 -0.000065818 13 6 -0.000550708 0.000132274 0.001008655 14 1 0.000250151 -0.000120395 -0.000461423 15 1 0.000178397 -0.000001218 -0.000128985 16 1 -0.000015846 -0.000067117 -0.000293753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008655 RMS 0.000375343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001101304 RMS 0.000251409 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.58D-04 DEPred=-1.63D-04 R= 9.72D-01 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.4000D+00 5.0487D-01 Trust test= 9.72D-01 RLast= 1.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00201 0.00248 0.00407 0.01433 0.01680 Eigenvalues --- 0.02657 0.02745 0.02973 0.03435 0.03955 Eigenvalues --- 0.04732 0.05168 0.05479 0.09157 0.09820 Eigenvalues --- 0.12959 0.13353 0.13536 0.15042 0.15997 Eigenvalues --- 0.16007 0.16016 0.16104 0.19310 0.21972 Eigenvalues --- 0.22132 0.24128 0.28175 0.28721 0.33527 Eigenvalues --- 0.36988 0.37065 0.37220 0.37230 0.37232 Eigenvalues --- 0.37237 0.37262 0.37296 0.37564 0.39500 Eigenvalues --- 0.54038 0.67728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.29528187D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99700 0.00300 Iteration 1 RMS(Cart)= 0.02349102 RMS(Int)= 0.00028176 Iteration 2 RMS(Cart)= 0.00047447 RMS(Int)= 0.00001083 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48799 -0.00029 0.00001 -0.00025 -0.00025 2.48774 R2 2.03077 0.00012 0.00000 0.00044 0.00043 2.03120 R3 2.02834 0.00005 0.00000 0.00020 0.00020 2.02854 R4 2.03114 -0.00005 0.00000 -0.00012 -0.00012 2.03102 R5 2.85512 0.00012 0.00000 0.00058 0.00058 2.85570 R6 2.91572 0.00110 0.00000 0.00385 0.00384 2.91956 R7 2.05657 -0.00009 0.00000 -0.00049 -0.00049 2.05608 R8 2.05224 -0.00010 0.00000 -0.00031 -0.00032 2.05193 R9 2.86418 -0.00004 0.00001 -0.00030 -0.00029 2.86389 R10 2.05251 -0.00038 0.00000 -0.00138 -0.00138 2.05114 R11 2.04948 0.00007 -0.00001 0.00008 0.00008 2.04956 R12 2.48902 -0.00068 0.00000 -0.00074 -0.00074 2.48828 R13 2.03527 -0.00011 0.00000 -0.00034 -0.00035 2.03492 R14 2.02808 0.00009 0.00000 0.00030 0.00030 2.02837 R15 2.02721 -0.00004 -0.00001 0.00041 0.00040 2.02761 A1 2.12753 0.00020 -0.00002 0.00175 0.00169 2.12923 A2 2.12415 0.00009 -0.00001 0.00089 0.00084 2.12499 A3 2.03144 -0.00028 0.00003 -0.00248 -0.00249 2.02895 A4 2.09105 -0.00006 0.00000 -0.00044 -0.00047 2.09058 A5 2.17111 -0.00023 -0.00001 -0.00119 -0.00123 2.16988 A6 2.02100 0.00029 0.00001 0.00154 0.00151 2.02252 A7 1.90203 -0.00003 -0.00002 0.00134 0.00132 1.90334 A8 1.89568 -0.00001 0.00002 -0.00105 -0.00104 1.89464 A9 2.02220 0.00009 0.00002 -0.00245 -0.00243 2.01977 A10 1.85735 0.00009 0.00001 0.00135 0.00136 1.85870 A11 1.88039 0.00001 -0.00003 0.00272 0.00269 1.88308 A12 1.89942 -0.00015 0.00000 -0.00156 -0.00157 1.89785 A13 1.95737 -0.00012 0.00003 -0.00322 -0.00319 1.95419 A14 1.92556 -0.00022 -0.00001 -0.00196 -0.00198 1.92359 A15 1.90307 0.00026 -0.00002 0.00346 0.00345 1.90652 A16 1.91025 0.00019 0.00000 0.00061 0.00060 1.91085 A17 1.89769 -0.00011 -0.00002 0.00089 0.00086 1.89855 A18 1.86748 0.00001 0.00001 0.00046 0.00047 1.86795 A19 2.22268 -0.00044 0.00002 -0.00410 -0.00409 2.21859 A20 1.98767 0.00075 -0.00003 0.00615 0.00613 1.99380 A21 2.07253 -0.00031 0.00001 -0.00208 -0.00207 2.07047 A22 2.11315 0.00010 -0.00001 0.00118 0.00116 2.11431 A23 2.14366 0.00021 -0.00002 0.00154 0.00152 2.14518 A24 2.02637 -0.00031 0.00003 -0.00270 -0.00267 2.02370 D1 -3.13937 -0.00042 -0.00009 -0.01408 -0.01416 3.12966 D2 0.00929 -0.00015 -0.00004 0.00153 0.00148 0.01077 D3 -0.00956 0.00022 0.00000 0.00281 0.00282 -0.00674 D4 3.13910 0.00049 0.00005 0.01841 0.01846 -3.12563 D5 2.18057 -0.00024 -0.00003 -0.04970 -0.04973 2.13084 D6 -1.96830 -0.00024 -0.00001 -0.05256 -0.05257 -2.02087 D7 0.07783 -0.00020 -0.00001 -0.05108 -0.05110 0.02673 D8 -0.95422 0.00001 0.00002 -0.03465 -0.03464 -0.98885 D9 1.18010 0.00002 0.00004 -0.03752 -0.03747 1.14263 D10 -3.05695 0.00006 0.00003 -0.03604 -0.03600 -3.09296 D11 -2.91698 -0.00012 0.00008 0.00122 0.00130 -2.91568 D12 1.22321 0.00011 0.00007 0.00549 0.00556 1.22876 D13 -0.81112 0.00005 0.00007 0.00410 0.00417 -0.80695 D14 -0.90033 -0.00004 0.00009 0.00297 0.00305 -0.89728 D15 -3.04334 0.00019 0.00007 0.00724 0.00731 -3.03603 D16 1.20552 0.00014 0.00007 0.00585 0.00592 1.21145 D17 1.24297 -0.00018 0.00012 -0.00168 -0.00156 1.24142 D18 -0.90003 0.00005 0.00011 0.00259 0.00270 -0.89733 D19 -2.93436 0.00000 0.00011 0.00121 0.00131 -2.93304 D20 0.22817 0.00007 -0.00020 0.00479 0.00459 0.23276 D21 -2.94028 0.00005 -0.00018 0.00349 0.00331 -2.93697 D22 -1.90656 0.00004 -0.00016 0.00261 0.00245 -1.90411 D23 1.20817 0.00001 -0.00014 0.00132 0.00118 1.20935 D24 2.36951 0.00000 -0.00016 0.00040 0.00025 2.36976 D25 -0.79894 -0.00002 -0.00013 -0.00090 -0.00103 -0.79997 D26 3.11589 -0.00001 0.00002 -0.00106 -0.00104 3.11485 D27 -0.02011 -0.00014 0.00000 -0.00549 -0.00549 -0.02560 D28 0.00231 0.00000 -0.00001 0.00019 0.00018 0.00249 D29 -3.13369 -0.00013 -0.00002 -0.00425 -0.00428 -3.13796 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.102818 0.001800 NO RMS Displacement 0.023553 0.001200 NO Predicted change in Energy=-3.505799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099428 2.727162 -0.311961 2 6 0 0.167783 1.443508 -0.429781 3 1 0 -0.066828 3.230929 0.636983 4 1 0 -0.367066 3.328625 -1.159853 5 1 0 0.113747 0.973356 -1.394751 6 6 0 -0.442501 -0.654023 0.852859 7 6 0 0.530652 0.539126 0.725235 8 1 0 -0.286409 -1.138388 1.814542 9 1 0 -1.458737 -0.271633 0.861575 10 1 0 1.544095 0.168725 0.607494 11 1 0 0.506215 1.109779 1.647231 12 6 0 -0.329981 -1.712901 -0.225507 13 6 0 0.643147 -1.855003 -1.101084 14 1 0 -1.138262 -2.424383 -0.232453 15 1 0 0.637236 -2.659258 -1.811902 16 1 0 1.482523 -1.188668 -1.153015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316454 0.000000 3 H 1.074867 2.094732 0.000000 4 H 1.073455 2.091108 1.824365 0.000000 5 H 2.072128 1.074770 3.042563 2.415295 0.000000 6 C 3.592619 2.533228 3.909038 4.462978 2.830110 7 C 2.502055 1.511172 2.758726 3.484359 2.203794 8 H 4.415818 3.451008 4.530539 5.367283 3.862531 9 H 3.495380 2.693488 3.775684 4.270805 3.018893 10 H 3.176817 2.143652 3.460207 4.094022 2.588883 11 H 2.611736 2.130701 2.418316 3.683152 3.070227 12 C 4.446885 3.201939 5.025394 5.127510 2.963107 13 C 4.708542 3.399528 5.421406 5.281475 2.892424 14 H 5.255846 4.087208 5.821206 5.878087 3.803037 15 H 5.639682 4.354690 6.417713 6.106433 3.693770 16 H 4.306235 3.029844 5.013722 4.881286 2.570278 6 7 8 9 10 6 C 0.000000 7 C 1.544966 0.000000 8 H 1.088030 2.160609 0.000000 9 H 1.085833 2.152578 1.741770 0.000000 10 H 2.164182 1.085415 2.552695 3.045567 0.000000 11 H 2.154550 1.084582 2.389666 2.527171 1.744658 12 C 1.515505 2.591568 2.119849 2.129106 2.783266 13 C 2.537495 3.013296 3.143006 3.282836 2.797574 14 H 2.190014 3.533388 2.563128 2.435967 3.824234 15 H 3.505388 4.083881 4.039462 4.152269 3.830582 16 H 2.831094 2.723812 3.455147 3.681106 2.223892 11 12 13 14 15 11 H 0.000000 12 C 3.489111 0.000000 13 C 4.044987 1.316741 0.000000 14 H 4.327565 1.076835 2.062070 0.000000 15 H 5.117461 2.085126 1.073370 2.387931 0.000000 16 H 3.751988 2.102442 1.072964 3.040221 1.819692 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 -2.614520 0.381199 -0.275232 2 6 0 -1.321932 0.475084 -0.044035 3 1 0 -3.189654 -0.469367 0.042728 4 1 0 -3.152349 1.149770 -0.797100 5 1 0 -0.779374 1.336871 -0.387669 6 6 0 0.661234 -1.092518 -0.208112 7 6 0 -0.504522 -0.579038 0.666114 8 1 0 1.071942 -1.994191 0.241458 9 1 0 0.264915 -1.383680 -1.176197 10 1 0 -0.111762 -0.184415 1.597853 11 1 0 -1.145062 -1.416386 0.920822 12 6 0 1.801832 -0.117843 -0.422121 13 6 0 2.025037 1.000815 0.235597 14 1 0 2.500164 -0.415432 -1.185893 15 1 0 2.881692 1.610357 0.019441 16 1 0 1.376709 1.360285 1.011291 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3588769 1.9648993 1.7398391 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 219.2941386386 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) = -231.689606594 A.U. after 10 cycles Convg = 0.6454D-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 -0.000432148 -0.000192856 0.000068610 2 6 -0.000329409 0.000069006 0.000238955 3 1 0.000215768 -0.000006128 -0.000055593 4 1 0.000174458 0.000054002 -0.000045727 5 1 0.000205861 0.000137879 0.000052726 6 6 -0.000420076 -0.000107972 -0.000104725 7 6 0.000312532 0.000460538 -0.000087411 8 1 0.000152230 -0.000032498 -0.000055798 9 1 0.000054282 0.000104984 0.000027195 10 1 -0.000002876 -0.000119791 0.000051387 11 1 -0.000135646 -0.000025670 -0.000081188 12 6 0.000335698 -0.000116801 0.000068266 13 6 -0.000025458 -0.000004916 -0.000114418 14 1 -0.000003057 0.000065679 0.000034707 15 1 0.000004359 -0.000009654 -0.000018215 16 1 -0.000106517 -0.000275804 0.000021229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460538 RMS 0.000170056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000860931 RMS 0.000195470 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.84D-05 DEPred=-3.51D-05 R= 8.09D-01 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.4000D+00 3.3806D-01 Trust test= 8.09D-01 RLast= 1.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00190 0.00208 0.00389 0.01461 0.01678 Eigenvalues --- 0.02649 0.02766 0.02977 0.03663 0.04386 Eigenvalues --- 0.04933 0.05213 0.05487 0.09164 0.09773 Eigenvalues --- 0.12754 0.13248 0.13552 0.15869 0.15996 Eigenvalues --- 0.16013 0.16082 0.16208 0.20806 0.21839 Eigenvalues --- 0.22202 0.24982 0.28052 0.28833 0.34404 Eigenvalues --- 0.36985 0.37101 0.37220 0.37230 0.37234 Eigenvalues --- 0.37237 0.37259 0.37299 0.37666 0.40901 Eigenvalues --- 0.54091 0.67575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.34390477D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84023 0.19100 -0.03123 Iteration 1 RMS(Cart)= 0.01001070 RMS(Int)= 0.00004253 Iteration 2 RMS(Cart)= 0.00005528 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48774 -0.00014 -0.00003 -0.00035 -0.00037 2.48736 R2 2.03120 -0.00005 -0.00002 0.00011 0.00009 2.03130 R3 2.02854 0.00002 -0.00001 0.00013 0.00012 2.02865 R4 2.03102 -0.00012 0.00003 -0.00001 0.00002 2.03104 R5 2.85570 -0.00012 -0.00009 -0.00083 -0.00093 2.85478 R6 2.91956 0.00028 -0.00058 0.00161 0.00103 2.92059 R7 2.05608 -0.00001 0.00009 0.00002 0.00011 2.05619 R8 2.05193 -0.00001 0.00010 0.00009 0.00019 2.05212 R9 2.86389 0.00026 -0.00003 -0.00054 -0.00057 2.86332 R10 2.05114 0.00003 0.00018 -0.00014 0.00004 2.05118 R11 2.04956 -0.00008 0.00004 0.00003 0.00007 2.04964 R12 2.48828 0.00001 0.00010 -0.00030 -0.00020 2.48808 R13 2.03492 -0.00004 0.00006 -0.00001 0.00005 2.03497 R14 2.02837 0.00002 -0.00002 0.00015 0.00013 2.02851 R15 2.02761 -0.00026 -0.00001 -0.00012 -0.00012 2.02749 A1 2.12923 -0.00005 -0.00009 0.00049 0.00041 2.12964 A2 2.12499 0.00003 -0.00002 0.00063 0.00061 2.12560 A3 2.02895 0.00002 0.00011 -0.00112 -0.00101 2.02794 A4 2.09058 -0.00003 0.00005 -0.00021 -0.00015 2.09043 A5 2.16988 -0.00003 0.00032 0.00016 0.00048 2.17036 A6 2.02252 0.00006 -0.00034 0.00006 -0.00027 2.02224 A7 1.90334 -0.00023 0.00002 -0.00069 -0.00067 1.90267 A8 1.89464 -0.00037 -0.00003 -0.00081 -0.00084 1.89379 A9 2.01977 0.00086 0.00014 0.00169 0.00183 2.02160 A10 1.85870 0.00017 -0.00028 0.00009 -0.00018 1.85852 A11 1.88308 -0.00036 -0.00012 -0.00062 -0.00074 1.88234 A12 1.89785 -0.00011 0.00023 0.00024 0.00046 1.89831 A13 1.95419 0.00022 0.00015 -0.00053 -0.00038 1.95381 A14 1.92359 0.00009 0.00042 0.00064 0.00106 1.92465 A15 1.90652 -0.00015 -0.00038 0.00054 0.00016 1.90668 A16 1.91085 -0.00011 -0.00012 0.00031 0.00019 1.91104 A17 1.89855 -0.00013 0.00009 -0.00121 -0.00112 1.89744 A18 1.86795 0.00008 -0.00018 0.00025 0.00007 1.86802 A19 2.21859 0.00070 0.00049 0.00147 0.00196 2.22055 A20 1.99380 -0.00041 -0.00071 -0.00053 -0.00124 1.99256 A21 2.07047 -0.00029 0.00022 -0.00092 -0.00070 2.06977 A22 2.11431 -0.00005 -0.00003 0.00036 0.00032 2.11463 A23 2.14518 0.00012 -0.00007 0.00119 0.00112 2.14630 A24 2.02370 -0.00007 0.00010 -0.00155 -0.00145 2.02225 D1 3.12966 0.00025 0.00318 0.00198 0.00516 3.13482 D2 0.01077 0.00012 0.00019 0.00171 0.00190 0.01268 D3 -0.00674 -0.00010 -0.00048 0.00010 -0.00039 -0.00713 D4 -3.12563 -0.00022 -0.00347 -0.00017 -0.00364 -3.12927 D5 2.13084 -0.00003 0.00825 -0.01761 -0.00936 2.12148 D6 -2.02087 0.00003 0.00849 -0.01712 -0.00863 -2.02950 D7 0.02673 0.00010 0.00829 -0.01612 -0.00782 0.01891 D8 -0.98885 -0.00015 0.00537 -0.01787 -0.01250 -1.00135 D9 1.14263 -0.00008 0.00561 -0.01738 -0.01177 1.13086 D10 -3.09296 -0.00002 0.00541 -0.01638 -0.01096 -3.10392 D11 -2.91568 0.00017 -0.00104 0.00305 0.00200 -2.91367 D12 1.22876 -0.00001 -0.00159 0.00237 0.00077 1.22954 D13 -0.80695 0.00003 -0.00136 0.00258 0.00122 -0.80573 D14 -0.89728 0.00004 -0.00138 0.00234 0.00097 -0.89631 D15 -3.03603 -0.00014 -0.00192 0.00166 -0.00026 -3.03629 D16 1.21145 -0.00010 -0.00169 0.00187 0.00018 1.21163 D17 1.24142 0.00021 -0.00101 0.00321 0.00221 1.24362 D18 -0.89733 0.00003 -0.00155 0.00253 0.00098 -0.89635 D19 -2.93304 0.00007 -0.00132 0.00274 0.00142 -2.93162 D20 0.23276 0.00005 0.00135 0.01101 0.01235 0.24511 D21 -2.93697 0.00005 0.00130 0.01195 0.01325 -2.92372 D22 -1.90411 0.00004 0.00131 0.01123 0.01254 -1.89158 D23 1.20935 0.00003 0.00127 0.01217 0.01343 1.22278 D24 2.36976 0.00009 0.00158 0.01132 0.01290 2.38266 D25 -0.79997 0.00008 0.00154 0.01226 0.01380 -0.78617 D26 3.11485 0.00000 0.00000 0.00100 0.00099 3.11585 D27 -0.02560 0.00010 0.00088 0.00166 0.00254 -0.02306 D28 0.00249 0.00001 0.00006 0.00001 0.00007 0.00255 D29 -3.13796 0.00011 0.00094 0.00068 0.00162 -3.13635 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.041404 0.001800 NO RMS Displacement 0.010015 0.001200 NO Predicted change in Energy=-7.925792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108085 2.728876 -0.308011 2 6 0 0.168087 1.447693 -0.429791 3 1 0 -0.079740 3.230169 0.642434 4 1 0 -0.374528 3.332895 -1.154538 5 1 0 0.122556 0.981525 -1.397141 6 6 0 -0.439791 -0.651873 0.850114 7 6 0 0.534113 0.541319 0.722020 8 1 0 -0.282040 -1.136636 1.811392 9 1 0 -1.455556 -0.268021 0.861572 10 1 0 1.547197 0.170691 0.601741 11 1 0 0.511380 1.109782 1.645456 12 6 0 -0.331200 -1.711303 -0.227689 13 6 0 0.644763 -1.865144 -1.097951 14 1 0 -1.147703 -2.413305 -0.239655 15 1 0 0.633197 -2.669136 -1.809103 16 1 0 1.493538 -1.210578 -1.145237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316256 0.000000 3 H 1.074916 2.094828 0.000000 4 H 1.073518 2.091334 1.823886 0.000000 5 H 2.071868 1.074780 3.042564 2.415552 0.000000 6 C 3.588976 2.532953 3.904231 4.461084 2.834498 7 C 2.501757 1.510682 2.759179 3.484251 2.203181 8 H 4.411837 3.450256 4.525082 5.364886 3.865874 9 H 3.487835 2.692120 3.765399 4.266136 3.025490 10 H 3.179923 2.144000 3.465398 4.095983 2.585069 11 H 2.611749 2.130419 2.418991 3.683346 3.070022 12 C 4.446507 3.204589 5.023793 5.128827 2.970663 13 C 4.721843 3.412997 5.432869 5.297336 2.909594 14 H 5.246666 4.083475 5.810975 5.869722 3.805024 15 H 5.651664 4.366590 6.428072 6.121140 3.709150 16 H 4.334217 3.055338 5.038969 4.912526 2.597761 6 7 8 9 10 6 C 0.000000 7 C 1.545511 0.000000 8 H 1.088087 2.160640 0.000000 9 H 1.085935 2.152508 1.741778 0.000000 10 H 2.164814 1.085435 2.553129 3.045736 0.000000 11 H 2.154234 1.084621 2.388188 2.526194 1.744749 12 C 1.515204 2.593264 2.119082 2.129256 2.785360 13 C 2.538354 3.019205 3.139102 3.286620 2.801422 14 H 2.188922 3.533147 2.566330 2.430991 3.827202 15 H 3.506007 4.089428 4.036607 4.154606 3.835646 16 H 2.833961 2.734280 3.449609 3.689560 2.227715 11 12 13 14 15 11 H 0.000000 12 C 3.489576 0.000000 13 C 4.048983 1.316635 0.000000 14 H 4.326470 1.076860 2.061574 0.000000 15 H 5.121430 2.085276 1.073441 2.387513 0.000000 16 H 3.759877 2.102924 1.072899 3.040196 1.818873 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 -2.616165 0.380048 -0.277989 2 6 0 -1.325019 0.478129 -0.041661 3 1 0 -3.190237 -0.472111 0.037783 4 1 0 -3.155910 1.148725 -0.797845 5 1 0 -0.784908 1.343827 -0.379302 6 6 0 0.656962 -1.090428 -0.206685 7 6 0 -0.506315 -0.573440 0.669736 8 1 0 1.067017 -1.991841 0.244139 9 1 0 0.256810 -1.383616 -1.172694 10 1 0 -0.110817 -0.176862 1.599508 11 1 0 -1.146048 -1.410364 0.928003 12 6 0 1.799637 -0.119979 -0.426613 13 6 0 2.037520 0.993455 0.234601 14 1 0 2.486928 -0.416403 -1.200816 15 1 0 2.894735 1.599733 0.011252 16 1 0 1.402707 1.352199 1.021638 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3776397 1.9577148 1.7372700 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 219.2095461445 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) = -231.689614428 A.U. after 9 cycles Convg = 0.8604D-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 -0.000126925 0.000286199 0.000087955 2 6 0.000043392 -0.000120562 -0.000088183 3 1 0.000062313 -0.000128145 -0.000004765 4 1 0.000026939 -0.000086404 -0.000045476 5 1 0.000040395 0.000040775 0.000038113 6 6 -0.000272042 0.000067034 0.000240748 7 6 0.000096845 0.000132450 0.000166991 8 1 0.000114791 0.000000663 -0.000022099 9 1 0.000161124 0.000012426 -0.000039402 10 1 -0.000037373 -0.000042375 -0.000047433 11 1 -0.000103280 -0.000014596 -0.000101939 12 6 -0.000035824 -0.000123073 -0.000175013 13 6 0.000235751 -0.000009635 -0.000165915 14 1 0.000022393 0.000018643 0.000006456 15 1 -0.000077950 -0.000035454 0.000073677 16 1 -0.000150548 0.000002054 0.000076284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286199 RMS 0.000111523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233910 RMS 0.000064601 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -7.83D-06 DEPred=-7.93D-06 R= 9.88D-01 SS= 1.41D+00 RLast= 4.18D-02 DXNew= 2.4000D+00 1.2554D-01 Trust test= 9.88D-01 RLast= 4.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00149 0.00218 0.00475 0.01463 0.01682 Eigenvalues --- 0.02643 0.02827 0.03009 0.03649 0.04235 Eigenvalues --- 0.04954 0.05296 0.05460 0.09103 0.09720 Eigenvalues --- 0.12987 0.13527 0.15069 0.15855 0.15995 Eigenvalues --- 0.16025 0.16086 0.16188 0.20837 0.22079 Eigenvalues --- 0.22278 0.24733 0.28020 0.28933 0.33080 Eigenvalues --- 0.36984 0.37177 0.37221 0.37229 0.37236 Eigenvalues --- 0.37237 0.37297 0.37364 0.37660 0.38471 Eigenvalues --- 0.54172 0.67815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-6.73838373D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02241 -0.01790 -0.01411 0.00960 Iteration 1 RMS(Cart)= 0.00619838 RMS(Int)= 0.00002330 Iteration 2 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48736 0.00008 0.00001 0.00016 0.00017 2.48753 R2 2.03130 -0.00006 -0.00001 -0.00016 -0.00018 2.03112 R3 2.02865 -0.00002 0.00000 -0.00004 -0.00004 2.02861 R4 2.03104 -0.00005 0.00000 -0.00019 -0.00019 2.03085 R5 2.85478 -0.00001 -0.00002 0.00000 -0.00002 2.85476 R6 2.92059 0.00005 0.00003 0.00038 0.00041 2.92100 R7 2.05619 0.00000 0.00000 -0.00009 -0.00009 2.05610 R8 2.05212 -0.00015 -0.00001 -0.00039 -0.00041 2.05171 R9 2.86332 0.00023 0.00001 0.00084 0.00085 2.86417 R10 2.05118 -0.00002 0.00001 -0.00010 -0.00009 2.05109 R11 2.04964 -0.00009 -0.00001 -0.00028 -0.00030 2.04934 R12 2.48808 0.00002 0.00000 0.00010 0.00009 2.48817 R13 2.03497 -0.00003 0.00000 -0.00011 -0.00011 2.03486 R14 2.02851 -0.00002 0.00000 -0.00003 -0.00004 2.02847 R15 2.02749 -0.00012 -0.00002 -0.00035 -0.00037 2.02712 A1 2.12964 -0.00010 -0.00004 -0.00063 -0.00067 2.12897 A2 2.12560 -0.00005 -0.00002 -0.00023 -0.00025 2.12536 A3 2.02794 0.00015 0.00006 0.00086 0.00091 2.02886 A4 2.09043 0.00003 0.00000 0.00011 0.00011 2.09054 A5 2.17036 -0.00009 -0.00003 -0.00047 -0.00050 2.16986 A6 2.02224 0.00005 0.00003 0.00037 0.00040 2.02264 A7 1.90267 -0.00009 -0.00008 -0.00083 -0.00091 1.90176 A8 1.89379 -0.00007 0.00004 -0.00064 -0.00061 1.89319 A9 2.02160 0.00012 0.00011 0.00033 0.00044 2.02204 A10 1.85852 0.00007 0.00002 0.00105 0.00107 1.85959 A11 1.88234 -0.00002 -0.00010 -0.00010 -0.00020 1.88214 A12 1.89831 -0.00002 0.00001 0.00028 0.00029 1.89860 A13 1.95381 0.00013 0.00009 0.00031 0.00040 1.95420 A14 1.92465 -0.00004 -0.00002 0.00007 0.00005 1.92471 A15 1.90668 -0.00005 -0.00003 -0.00044 -0.00047 1.90621 A16 1.91104 -0.00005 0.00002 -0.00022 -0.00021 1.91083 A17 1.89744 -0.00006 -0.00009 -0.00077 -0.00086 1.89658 A18 1.86802 0.00007 0.00004 0.00107 0.00111 1.86913 A19 2.22055 0.00005 0.00008 0.00023 0.00031 2.22086 A20 1.99256 -0.00003 -0.00008 -0.00009 -0.00017 1.99239 A21 2.06977 -0.00002 0.00001 -0.00016 -0.00015 2.06962 A22 2.11463 -0.00007 -0.00003 -0.00042 -0.00045 2.11418 A23 2.14630 -0.00008 -0.00002 -0.00038 -0.00041 2.14589 A24 2.02225 0.00015 0.00006 0.00080 0.00086 2.02311 D1 3.13482 0.00003 -0.00023 0.00189 0.00166 3.13648 D2 0.01268 0.00002 -0.00008 0.00122 0.00114 0.01381 D3 -0.00713 -0.00001 0.00001 -0.00013 -0.00011 -0.00724 D4 -3.12927 -0.00002 0.00016 -0.00080 -0.00064 -3.12991 D5 2.12148 -0.00002 -0.00053 -0.00982 -0.01035 2.11113 D6 -2.02950 -0.00002 -0.00046 -0.00984 -0.01030 -2.03980 D7 0.01891 0.00001 -0.00045 -0.00876 -0.00920 0.00970 D8 -1.00135 -0.00003 -0.00039 -0.01046 -0.01085 -1.01220 D9 1.13086 -0.00003 -0.00032 -0.01049 -0.01080 1.12006 D10 -3.10392 0.00000 -0.00030 -0.00940 -0.00971 -3.11363 D11 -2.91367 -0.00001 0.00031 -0.00471 -0.00441 -2.91808 D12 1.22954 -0.00001 0.00026 -0.00486 -0.00460 1.22494 D13 -0.80573 -0.00003 0.00026 -0.00558 -0.00532 -0.81105 D14 -0.89631 -0.00001 0.00031 -0.00426 -0.00395 -0.90027 D15 -3.03629 -0.00001 0.00026 -0.00440 -0.00414 -3.04043 D16 1.21163 -0.00003 0.00026 -0.00513 -0.00487 1.20676 D17 1.24362 0.00000 0.00043 -0.00416 -0.00374 1.23989 D18 -0.89635 0.00000 0.00038 -0.00431 -0.00393 -0.90028 D19 -2.93162 -0.00002 0.00038 -0.00503 -0.00465 -2.93627 D20 0.24511 0.00000 -0.00034 -0.00017 -0.00051 0.24460 D21 -2.92372 -0.00002 -0.00025 -0.00109 -0.00134 -2.92506 D22 -1.89158 0.00004 -0.00023 0.00077 0.00054 -1.89104 D23 1.22278 0.00002 -0.00014 -0.00016 -0.00030 1.22248 D24 2.38266 -0.00002 -0.00021 -0.00056 -0.00077 2.38189 D25 -0.78617 -0.00004 -0.00012 -0.00148 -0.00160 -0.78777 D26 3.11585 -0.00004 0.00007 -0.00106 -0.00099 3.11485 D27 -0.02306 -0.00003 0.00003 -0.00071 -0.00068 -0.02374 D28 0.00255 -0.00002 -0.00002 -0.00010 -0.00013 0.00243 D29 -3.13635 -0.00001 -0.00006 0.00025 0.00019 -3.13616 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.032838 0.001800 NO RMS Displacement 0.006202 0.001200 NO Predicted change in Energy=-1.483862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112066 2.726244 -0.308419 2 6 0 0.173856 1.447120 -0.430304 3 1 0 -0.093735 3.225490 0.643243 4 1 0 -0.375101 3.329950 -1.156207 5 1 0 0.139933 0.982546 -1.398785 6 6 0 -0.438643 -0.650783 0.851133 7 6 0 0.536551 0.541658 0.723265 8 1 0 -0.279279 -1.136431 1.811643 9 1 0 -1.453541 -0.265296 0.864163 10 1 0 1.549477 0.169902 0.605598 11 1 0 0.511197 1.111227 1.645765 12 6 0 -0.332727 -1.709887 -0.227889 13 6 0 0.641565 -1.864384 -1.099980 14 1 0 -1.149542 -2.411461 -0.238392 15 1 0 0.627844 -2.668645 -1.810759 16 1 0 1.490397 -1.210298 -1.148461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316345 0.000000 3 H 1.074822 2.094447 0.000000 4 H 1.073496 2.091253 1.824308 0.000000 5 H 2.071927 1.074679 3.042249 2.415452 0.000000 6 C 3.585460 2.533463 3.897136 4.458664 2.839832 7 C 2.501497 1.510672 2.758010 3.483977 2.203357 8 H 4.409408 3.450564 4.519507 5.363382 3.869451 9 H 3.481927 2.693778 3.752795 4.262713 3.035985 10 H 3.182929 2.143995 3.469609 4.098032 2.581620 11 H 2.610665 2.129950 2.416838 3.682296 3.069802 12 C 4.442345 3.203793 5.017364 5.124795 2.973819 13 C 4.718940 3.410759 5.430130 5.293192 2.906189 14 H 5.241877 4.083731 5.802347 5.865658 3.811633 15 H 5.648833 4.364777 6.425234 6.116983 3.706613 16 H 4.332426 3.051376 5.039434 4.908563 2.587466 6 7 8 9 10 6 C 0.000000 7 C 1.545726 0.000000 8 H 1.088039 2.160122 0.000000 9 H 1.085720 2.152091 1.742265 0.000000 10 H 2.164817 1.085388 2.550568 3.045386 0.000000 11 H 2.153675 1.084462 2.388374 2.523076 1.745298 12 C 1.515655 2.594185 2.119292 2.129706 2.787652 13 C 2.539000 3.020644 3.139334 3.287007 2.805641 14 H 2.189162 3.533922 2.566262 2.431886 3.828898 15 H 3.506399 4.090924 4.036378 4.154932 3.839992 16 H 2.834190 2.735421 3.449554 3.689235 2.232749 11 12 13 14 15 11 H 0.000000 12 C 3.490197 0.000000 13 C 4.050972 1.316684 0.000000 14 H 4.326365 1.076802 2.061478 0.000000 15 H 5.123338 2.085040 1.073420 2.386961 0.000000 16 H 3.762447 2.102575 1.072705 3.039786 1.819179 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 -2.613331 0.380213 -0.282056 2 6 0 -1.324100 0.480748 -0.036007 3 1 0 -3.186005 -0.476602 0.023158 4 1 0 -3.152200 1.152066 -0.798058 5 1 0 -0.784907 1.351517 -0.361533 6 6 0 0.655522 -1.090993 -0.206769 7 6 0 -0.507059 -0.574778 0.671410 8 1 0 1.066110 -1.992066 0.244136 9 1 0 0.253788 -1.383701 -1.172025 10 1 0 -0.110757 -0.182336 1.602538 11 1 0 -1.148224 -1.411688 0.925472 12 6 0 1.798324 -0.120257 -0.427870 13 6 0 2.037190 0.993281 0.232913 14 1 0 2.485173 -0.417221 -1.202179 15 1 0 2.894880 1.598553 0.008762 16 1 0 1.402864 1.352191 1.020002 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3625437 1.9600517 1.7387769 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 219.2173240594 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) = -231.689615366 A.U. after 9 cycles Convg = 0.6464D-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 0.000055688 0.000075615 -0.000000958 2 6 0.000060683 -0.000015695 -0.000034319 3 1 -0.000020797 -0.000027088 0.000016038 4 1 -0.000024822 -0.000036623 0.000001466 5 1 -0.000050171 0.000026171 0.000005933 6 6 -0.000007798 0.000011755 -0.000031498 7 6 -0.000040246 0.000002109 -0.000024862 8 1 0.000005698 -0.000031467 0.000005231 9 1 0.000020213 -0.000028409 -0.000010952 10 1 0.000012982 -0.000008242 -0.000006197 11 1 0.000000702 0.000005826 0.000009886 12 6 0.000014480 0.000004675 -0.000004851 13 6 0.000020195 -0.000035507 0.000012011 14 1 -0.000029999 0.000010710 0.000011062 15 1 -0.000021539 0.000000558 0.000021953 16 1 0.000004733 0.000045612 0.000030057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075615 RMS 0.000026587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069049 RMS 0.000026334 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -9.37D-07 DEPred=-1.48D-06 R= 6.32D-01 SS= 1.41D+00 RLast= 2.87D-02 DXNew= 2.4000D+00 8.6111D-02 Trust test= 6.32D-01 RLast= 2.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00157 0.00225 0.00582 0.01468 0.01681 Eigenvalues --- 0.02630 0.02824 0.03012 0.03642 0.04390 Eigenvalues --- 0.05020 0.05257 0.05406 0.09078 0.09857 Eigenvalues --- 0.13002 0.13627 0.14194 0.15897 0.15999 Eigenvalues --- 0.16020 0.16113 0.16196 0.21022 0.21969 Eigenvalues --- 0.22485 0.24494 0.27881 0.29129 0.32855 Eigenvalues --- 0.36870 0.37076 0.37177 0.37230 0.37236 Eigenvalues --- 0.37246 0.37280 0.37319 0.37663 0.38563 Eigenvalues --- 0.54202 0.67836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.34911775D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71436 0.32266 -0.03280 -0.02001 0.01579 Iteration 1 RMS(Cart)= 0.00261615 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48753 0.00001 -0.00003 0.00006 0.00003 2.48756 R2 2.03112 0.00000 0.00003 -0.00004 -0.00001 2.03111 R3 2.02861 -0.00002 0.00001 -0.00004 -0.00004 2.02858 R4 2.03085 -0.00002 0.00005 -0.00005 0.00000 2.03085 R5 2.85476 0.00002 -0.00003 0.00004 0.00001 2.85477 R6 2.92100 0.00002 -0.00008 0.00009 0.00001 2.92101 R7 2.05610 0.00002 0.00002 0.00004 0.00006 2.05616 R8 2.05171 -0.00003 0.00010 -0.00021 -0.00011 2.05160 R9 2.86417 -0.00007 -0.00023 0.00010 -0.00013 2.86404 R10 2.05109 0.00002 0.00004 -0.00003 0.00001 2.05110 R11 2.04934 0.00001 0.00006 -0.00005 0.00001 2.04935 R12 2.48817 -0.00004 -0.00003 -0.00003 -0.00006 2.48811 R13 2.03486 0.00002 0.00003 0.00000 0.00003 2.03489 R14 2.02847 -0.00001 0.00000 -0.00004 -0.00004 2.02843 R15 2.02712 0.00003 0.00007 -0.00001 0.00006 2.02718 A1 2.12897 -0.00002 0.00012 -0.00023 -0.00011 2.12885 A2 2.12536 -0.00002 0.00004 -0.00016 -0.00012 2.12524 A3 2.02886 0.00003 -0.00016 0.00039 0.00023 2.02909 A4 2.09054 -0.00001 -0.00003 0.00000 -0.00003 2.09051 A5 2.16986 -0.00005 0.00009 -0.00024 -0.00015 2.16972 A6 2.02264 0.00006 -0.00007 0.00024 0.00017 2.02281 A7 1.90176 0.00003 0.00012 0.00001 0.00013 1.90190 A8 1.89319 0.00001 0.00024 -0.00010 0.00014 1.89333 A9 2.02204 0.00000 0.00006 -0.00018 -0.00012 2.02192 A10 1.85959 0.00000 -0.00028 0.00034 0.00007 1.85966 A11 1.88214 -0.00003 -0.00012 -0.00006 -0.00018 1.88197 A12 1.89860 0.00001 -0.00006 0.00003 -0.00003 1.89858 A13 1.95420 0.00005 0.00004 0.00000 0.00004 1.95424 A14 1.92471 0.00000 -0.00004 0.00004 0.00000 1.92471 A15 1.90621 -0.00003 0.00007 -0.00008 -0.00002 1.90619 A16 1.91083 -0.00003 0.00008 -0.00015 -0.00007 1.91076 A17 1.89658 -0.00001 0.00009 0.00001 0.00010 1.89668 A18 1.86913 0.00001 -0.00026 0.00020 -0.00006 1.86907 A19 2.22086 -0.00007 0.00005 -0.00037 -0.00032 2.22054 A20 1.99239 0.00001 -0.00011 0.00016 0.00006 1.99244 A21 2.06962 0.00006 0.00006 0.00019 0.00025 2.06987 A22 2.11418 -0.00001 0.00007 -0.00011 -0.00004 2.11413 A23 2.14589 -0.00004 0.00007 -0.00034 -0.00026 2.14563 A24 2.02311 0.00005 -0.00014 0.00045 0.00031 2.02342 D1 3.13648 -0.00004 -0.00081 0.00041 -0.00039 3.13609 D2 0.01381 -0.00001 -0.00047 0.00049 0.00002 0.01383 D3 -0.00724 0.00002 0.00005 0.00008 0.00012 -0.00712 D4 -3.12991 0.00004 0.00039 0.00015 0.00054 -3.12937 D5 2.11113 0.00000 0.00224 0.00027 0.00251 2.11365 D6 -2.03980 0.00000 0.00235 0.00010 0.00245 -2.03735 D7 0.00970 -0.00001 0.00206 0.00031 0.00237 0.01207 D8 -1.01220 0.00002 0.00257 0.00034 0.00291 -1.00929 D9 1.12006 0.00002 0.00268 0.00017 0.00285 1.12291 D10 -3.11363 0.00002 0.00239 0.00038 0.00277 -3.11086 D11 -2.91808 0.00001 0.00176 -0.00029 0.00147 -2.91661 D12 1.22494 -0.00001 0.00172 -0.00022 0.00150 1.22644 D13 -0.81105 0.00000 0.00193 -0.00039 0.00155 -0.80950 D14 -0.90027 0.00003 0.00163 0.00007 0.00170 -0.89857 D15 -3.04043 0.00001 0.00159 0.00014 0.00172 -3.03871 D16 1.20676 0.00002 0.00180 -0.00002 0.00177 1.20854 D17 1.23989 0.00004 0.00178 -0.00009 0.00169 1.24157 D18 -0.90028 0.00002 0.00174 -0.00003 0.00171 -0.89857 D19 -2.93627 0.00003 0.00195 -0.00019 0.00176 -2.93451 D20 0.24460 0.00002 -0.00043 0.00293 0.00250 0.24710 D21 -2.92506 0.00001 -0.00004 0.00228 0.00224 -2.92282 D22 -1.89104 0.00001 -0.00054 0.00309 0.00255 -1.88849 D23 1.22248 0.00000 -0.00015 0.00244 0.00229 1.22477 D24 2.38189 0.00003 -0.00012 0.00270 0.00258 2.38447 D25 -0.78777 0.00002 0.00027 0.00205 0.00232 -0.78546 D26 3.11485 -0.00001 0.00040 -0.00075 -0.00035 3.11450 D27 -0.02374 -0.00001 0.00026 -0.00097 -0.00071 -0.02444 D28 0.00243 0.00000 0.00000 -0.00008 -0.00008 0.00235 D29 -3.13616 0.00000 -0.00014 -0.00029 -0.00043 -3.13659 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.011371 0.001800 NO RMS Displacement 0.002616 0.001200 NO Predicted change in Energy=-3.861179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111400 2.727596 -0.307589 2 6 0 0.171794 1.447951 -0.430533 3 1 0 -0.089425 3.226507 0.644166 4 1 0 -0.376131 3.331745 -1.154508 5 1 0 0.133915 0.983580 -1.398963 6 6 0 -0.438922 -0.650877 0.850327 7 6 0 0.536002 0.541741 0.721979 8 1 0 -0.279416 -1.136329 1.810949 9 1 0 -1.453910 -0.265783 0.863170 10 1 0 1.548788 0.170081 0.602757 11 1 0 0.511907 1.110745 1.644871 12 6 0 -0.332602 -1.710263 -0.228284 13 6 0 0.643232 -1.866010 -1.098381 14 1 0 -1.150291 -2.410818 -0.240060 15 1 0 0.630039 -2.670448 -1.808939 16 1 0 1.492608 -1.212465 -1.145350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316360 0.000000 3 H 1.074818 2.094391 0.000000 4 H 1.073476 2.091181 1.824419 0.000000 5 H 2.071923 1.074678 3.042200 2.415322 0.000000 6 C 3.586379 2.533506 3.898559 4.459213 2.838819 7 C 2.501419 1.510678 2.757750 3.483864 2.203472 8 H 4.409800 3.450555 4.520157 5.363485 3.868900 9 H 3.483292 2.693226 3.755779 4.263196 3.033042 10 H 3.182111 2.144004 3.468025 4.097488 2.582736 11 H 2.610520 2.129949 2.416498 3.682115 3.069848 12 C 4.444076 3.204628 5.019164 5.126561 2.974041 13 C 4.721867 3.413299 5.432033 5.297065 2.910312 14 H 5.242819 4.083417 5.804027 5.866223 3.809748 15 H 5.651783 4.367059 6.427241 6.121027 3.710274 16 H 4.335754 3.055050 5.040801 4.913462 2.594799 6 7 8 9 10 6 C 0.000000 7 C 1.545732 0.000000 8 H 1.088072 2.160250 0.000000 9 H 1.085663 2.152157 1.742288 0.000000 10 H 2.164775 1.085394 2.551228 3.045322 0.000000 11 H 2.153761 1.084469 2.388119 2.523949 1.745271 12 C 1.515587 2.594030 2.119127 2.129584 2.786746 13 C 2.538713 3.020343 3.138138 3.287310 2.803492 14 H 2.189151 3.533654 2.566979 2.431147 3.828369 15 H 3.506143 4.090543 4.035371 4.155168 3.837836 16 H 2.833534 2.734823 3.447546 3.689489 2.229455 11 12 13 14 15 11 H 0.000000 12 C 3.489984 0.000000 13 C 4.050153 1.316653 0.000000 14 H 4.326346 1.076816 2.061614 0.000000 15 H 5.122516 2.084971 1.073400 2.387124 0.000000 16 H 3.760906 2.102429 1.072738 3.039822 1.819365 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 -2.614785 0.379562 -0.280711 2 6 0 -1.324920 0.480397 -0.038048 3 1 0 -3.187014 -0.475945 0.028958 4 1 0 -3.154313 1.149650 -0.798615 5 1 0 -0.786061 1.349597 -0.368281 6 6 0 0.655591 -1.090552 -0.206414 7 6 0 -0.506857 -0.573101 0.671222 8 1 0 1.066074 -1.991273 0.245367 9 1 0 0.253969 -1.384016 -1.171423 10 1 0 -0.110244 -0.178377 1.601260 11 1 0 -1.147426 -1.409781 0.927564 12 6 0 1.798619 -0.120352 -0.428229 13 6 0 2.038833 0.992267 0.233550 14 1 0 2.484302 -0.417034 -1.203698 15 1 0 2.896648 1.597240 0.009163 16 1 0 1.405180 1.350616 1.021482 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3722914 1.9581655 1.7379188 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 219.2060803408 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) 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) = -231.689615725 A.U. after 9 cycles Convg = 0.2314D-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 0.000030204 0.000022339 -0.000006221 2 6 0.000013164 -0.000007394 -0.000000937 3 1 -0.000017313 -0.000006453 0.000004147 4 1 -0.000006811 -0.000005572 0.000001351 5 1 -0.000014521 -0.000007318 -0.000001064 6 6 -0.000005782 0.000009025 0.000003037 7 6 -0.000005681 -0.000013276 -0.000006003 8 1 0.000001465 0.000001257 -0.000001541 9 1 -0.000005636 -0.000001845 0.000010031 10 1 0.000005569 0.000007961 0.000009377 11 1 -0.000000517 0.000005071 0.000001507 12 6 -0.000002796 -0.000003622 -0.000001803 13 6 0.000012819 0.000000227 -0.000028698 14 1 -0.000002138 0.000000779 0.000006649 15 1 -0.000001715 0.000002690 0.000002206 16 1 -0.000000311 -0.000003870 0.000007963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030204 RMS 0.000009419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020356 RMS 0.000005841 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -3.60D-07 DEPred=-3.86D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.02D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00168 0.00201 0.00718 0.01488 0.01698 Eigenvalues --- 0.02657 0.02831 0.03054 0.03657 0.04381 Eigenvalues --- 0.04965 0.05230 0.05418 0.09129 0.09856 Eigenvalues --- 0.13002 0.13517 0.13771 0.15889 0.15996 Eigenvalues --- 0.16006 0.16110 0.16214 0.21024 0.21940 Eigenvalues --- 0.22620 0.24869 0.27890 0.29269 0.32822 Eigenvalues --- 0.36918 0.37040 0.37216 0.37230 0.37237 Eigenvalues --- 0.37246 0.37292 0.37319 0.37675 0.38564 Eigenvalues --- 0.54263 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.73475843D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91530 0.05449 0.00654 0.01723 0.00645 Iteration 1 RMS(Cart)= 0.00061163 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48756 0.00001 0.00000 -0.00001 0.00000 2.48756 R2 2.03111 0.00000 0.00000 0.00000 0.00000 2.03112 R3 2.02858 0.00000 0.00000 -0.00001 -0.00001 2.02857 R4 2.03085 0.00000 0.00001 0.00000 0.00001 2.03085 R5 2.85477 0.00000 0.00002 -0.00003 -0.00002 2.85475 R6 2.92101 0.00000 -0.00006 0.00006 0.00000 2.92101 R7 2.05616 0.00000 0.00000 0.00001 0.00001 2.05617 R8 2.05160 0.00000 0.00002 -0.00001 0.00001 2.05161 R9 2.86404 0.00001 0.00000 0.00004 0.00004 2.86408 R10 2.05110 0.00000 0.00001 0.00001 0.00002 2.05112 R11 2.04935 0.00000 0.00001 0.00002 0.00002 2.04938 R12 2.48811 0.00002 0.00001 0.00000 0.00001 2.48812 R13 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R14 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R15 2.02718 0.00000 0.00001 -0.00002 -0.00001 2.02717 A1 2.12885 0.00000 0.00001 -0.00001 0.00000 2.12885 A2 2.12524 0.00000 0.00000 -0.00001 -0.00002 2.12522 A3 2.02909 0.00000 -0.00001 0.00003 0.00002 2.02911 A4 2.09051 0.00000 0.00001 0.00000 0.00000 2.09051 A5 2.16972 0.00000 0.00002 0.00000 0.00002 2.16974 A6 2.02281 0.00000 -0.00003 0.00000 -0.00003 2.02278 A7 1.90190 0.00000 0.00002 -0.00006 -0.00003 1.90186 A8 1.89333 0.00001 0.00003 0.00001 0.00004 1.89336 A9 2.02192 -0.00001 -0.00003 0.00009 0.00006 2.02197 A10 1.85966 0.00000 -0.00004 -0.00001 -0.00005 1.85961 A11 1.88197 0.00001 0.00002 -0.00004 -0.00002 1.88195 A12 1.89858 0.00000 -0.00001 0.00000 0.00000 1.89857 A13 1.95424 -0.00001 0.00001 0.00001 0.00003 1.95427 A14 1.92471 0.00000 -0.00001 0.00003 0.00001 1.92472 A15 1.90619 0.00000 -0.00001 -0.00002 -0.00003 1.90617 A16 1.91076 0.00001 0.00000 0.00004 0.00004 1.91080 A17 1.89668 0.00000 0.00004 -0.00002 0.00002 1.89670 A18 1.86907 0.00000 -0.00003 -0.00005 -0.00008 1.86899 A19 2.22054 0.00001 0.00000 0.00007 0.00006 2.22060 A20 1.99244 -0.00001 -0.00001 -0.00007 -0.00008 1.99236 A21 2.06987 0.00000 0.00001 0.00000 0.00002 2.06988 A22 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A23 2.14563 0.00000 0.00000 -0.00002 -0.00002 2.14561 A24 2.02342 0.00000 0.00000 0.00002 0.00002 2.02344 D1 3.13609 -0.00002 -0.00005 -0.00054 -0.00059 3.13550 D2 0.01383 -0.00001 -0.00009 -0.00034 -0.00043 0.01340 D3 -0.00712 0.00000 -0.00002 0.00009 0.00007 -0.00704 D4 -3.12937 0.00001 -0.00006 0.00029 0.00023 -3.12914 D5 2.11365 0.00000 0.00064 0.00040 0.00104 2.11469 D6 -2.03735 0.00000 0.00065 0.00047 0.00112 -2.03623 D7 0.01207 0.00000 0.00059 0.00042 0.00101 0.01308 D8 -1.00929 0.00000 0.00060 0.00059 0.00119 -1.00810 D9 1.12291 0.00001 0.00061 0.00066 0.00127 1.12417 D10 -3.11086 0.00000 0.00055 0.00061 0.00116 -3.10970 D11 -2.91661 0.00000 -0.00005 -0.00086 -0.00091 -2.91751 D12 1.22644 0.00000 -0.00004 -0.00093 -0.00097 1.22547 D13 -0.80950 0.00000 -0.00003 -0.00088 -0.00091 -0.81041 D14 -0.89857 -0.00001 -0.00007 -0.00090 -0.00097 -0.89953 D15 -3.03871 0.00000 -0.00006 -0.00097 -0.00103 -3.03974 D16 1.20854 0.00000 -0.00005 -0.00092 -0.00097 1.20757 D17 1.24157 -0.00001 -0.00007 -0.00083 -0.00090 1.24067 D18 -0.89857 0.00000 -0.00007 -0.00090 -0.00096 -0.89953 D19 -2.93451 0.00000 -0.00005 -0.00085 -0.00090 -2.93541 D20 0.24710 0.00000 -0.00052 0.00124 0.00072 0.24783 D21 -2.92282 0.00000 -0.00048 0.00101 0.00053 -2.92229 D22 -1.88849 0.00000 -0.00054 0.00128 0.00074 -1.88775 D23 1.22477 0.00000 -0.00051 0.00105 0.00054 1.22532 D24 2.38447 0.00000 -0.00050 0.00131 0.00081 2.38528 D25 -0.78546 0.00000 -0.00047 0.00108 0.00062 -0.78484 D26 3.11450 0.00000 0.00004 -0.00023 -0.00019 3.11431 D27 -0.02444 0.00001 0.00006 0.00008 0.00013 -0.02431 D28 0.00235 0.00000 0.00001 0.00001 0.00001 0.00236 D29 -3.13659 0.00001 0.00002 0.00031 0.00034 -3.13626 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-3.729111D-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) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0735 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0747 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5107 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5457 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0881 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0857 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5156 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0854 -DE/DX = 0.0 ! ! R11 R(7,11) 1.0845 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3167 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9744 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7672 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2584 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.7774 -DE/DX = 0.0 ! ! A5 A(1,2,7) 124.3156 -DE/DX = 0.0 ! ! A6 A(5,2,7) 115.8985 -DE/DX = 0.0 ! ! A7 A(7,6,8) 108.9706 -DE/DX = 0.0 ! ! A8 A(7,6,9) 108.4795 -DE/DX = 0.0 ! ! A9 A(7,6,12) 115.8473 -DE/DX = 0.0 ! ! A10 A(8,6,9) 106.5507 -DE/DX = 0.0 ! ! A11 A(8,6,12) 107.8287 -DE/DX = 0.0 ! ! A12 A(9,6,12) 108.7805 -DE/DX = 0.0 ! ! A13 A(2,7,6) 111.97 -DE/DX = 0.0 ! ! A14 A(2,7,10) 110.2776 -DE/DX = 0.0 ! ! A15 A(2,7,11) 109.2168 -DE/DX = 0.0 ! ! A16 A(6,7,10) 109.4785 -DE/DX = 0.0 ! ! A17 A(6,7,11) 108.6718 -DE/DX = 0.0 ! ! A18 A(10,7,11) 107.0898 -DE/DX = 0.0 ! ! A19 A(6,12,13) 127.2275 -DE/DX = 0.0 ! ! A20 A(6,12,14) 114.1587 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.5948 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.131 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.9357 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.9332 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.6845 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 0.7926 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.4079 -DE/DX = 0.0 ! ! D4 D(4,1,2,7) -179.2998 -DE/DX = 0.0 ! ! D5 D(1,2,7,6) 121.103 -DE/DX = 0.0 ! ! D6 D(1,2,7,10) -116.7313 -DE/DX = 0.0 ! ! D7 D(1,2,7,11) 0.6916 -DE/DX = 0.0 ! ! D8 D(5,2,7,6) -57.8279 -DE/DX = 0.0 ! ! D9 D(5,2,7,10) 64.3378 -DE/DX = 0.0 ! ! D10 D(5,2,7,11) -178.2392 -DE/DX = 0.0 ! ! D11 D(8,6,7,2) -167.1092 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 70.2697 -DE/DX = 0.0 ! ! D13 D(8,6,7,11) -46.3812 -DE/DX = 0.0 ! ! D14 D(9,6,7,2) -51.484 -DE/DX = 0.0 ! ! D15 D(9,6,7,10) -174.1051 -DE/DX = 0.0 ! ! D16 D(9,6,7,11) 69.244 -DE/DX = 0.0 ! ! D17 D(12,6,7,2) 71.1368 -DE/DX = 0.0 ! ! D18 D(12,6,7,10) -51.4843 -DE/DX = 0.0 ! ! D19 D(12,6,7,11) -168.1352 -DE/DX = 0.0 ! ! D20 D(7,6,12,13) 14.1581 -DE/DX = 0.0 ! ! D21 D(7,6,12,14) -167.4652 -DE/DX = 0.0 ! ! D22 D(8,6,12,13) -108.2025 -DE/DX = 0.0 ! ! D23 D(8,6,12,14) 70.1743 -DE/DX = 0.0 ! ! D24 D(9,6,12,13) 136.6199 -DE/DX = 0.0 ! ! D25 D(9,6,12,14) -45.0033 -DE/DX = 0.0 ! ! D26 D(6,12,13,15) 178.4478 -DE/DX = 0.0 ! ! D27 D(6,12,13,16) -1.4004 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1346 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.7136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111400 2.727596 -0.307589 2 6 0 0.171794 1.447951 -0.430533 3 1 0 -0.089425 3.226507 0.644166 4 1 0 -0.376131 3.331745 -1.154508 5 1 0 0.133915 0.983580 -1.398963 6 6 0 -0.438922 -0.650877 0.850327 7 6 0 0.536002 0.541741 0.721979 8 1 0 -0.279416 -1.136329 1.810949 9 1 0 -1.453910 -0.265783 0.863170 10 1 0 1.548788 0.170081 0.602757 11 1 0 0.511907 1.110745 1.644871 12 6 0 -0.332602 -1.710263 -0.228284 13 6 0 0.643232 -1.866010 -1.098381 14 1 0 -1.150291 -2.410818 -0.240060 15 1 0 0.630039 -2.670448 -1.808939 16 1 0 1.492608 -1.212465 -1.145350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316360 0.000000 3 H 1.074818 2.094391 0.000000 4 H 1.073476 2.091181 1.824419 0.000000 5 H 2.071923 1.074678 3.042200 2.415322 0.000000 6 C 3.586379 2.533506 3.898559 4.459213 2.838819 7 C 2.501419 1.510678 2.757750 3.483864 2.203472 8 H 4.409800 3.450555 4.520157 5.363485 3.868900 9 H 3.483292 2.693226 3.755779 4.263196 3.033042 10 H 3.182111 2.144004 3.468025 4.097488 2.582736 11 H 2.610520 2.129949 2.416498 3.682115 3.069848 12 C 4.444076 3.204628 5.019164 5.126561 2.974041 13 C 4.721867 3.413299 5.432033 5.297065 2.910312 14 H 5.242819 4.083417 5.804027 5.866223 3.809748 15 H 5.651783 4.367059 6.427241 6.121027 3.710274 16 H 4.335754 3.055050 5.040801 4.913462 2.594799 6 7 8 9 10 6 C 0.000000 7 C 1.545732 0.000000 8 H 1.088072 2.160250 0.000000 9 H 1.085663 2.152157 1.742288 0.000000 10 H 2.164775 1.085394 2.551228 3.045322 0.000000 11 H 2.153761 1.084469 2.388119 2.523949 1.745271 12 C 1.515587 2.594030 2.119127 2.129584 2.786746 13 C 2.538713 3.020343 3.138138 3.287310 2.803492 14 H 2.189151 3.533654 2.566979 2.431147 3.828369 15 H 3.506143 4.090543 4.035371 4.155168 3.837836 16 H 2.833534 2.734823 3.447546 3.689489 2.229455 11 12 13 14 15 11 H 0.000000 12 C 3.489984 0.000000 13 C 4.050153 1.316653 0.000000 14 H 4.326346 1.076816 2.061614 0.000000 15 H 5.122516 2.084971 1.073400 2.387124 0.000000 16 H 3.760906 2.102429 1.072738 3.039822 1.819365 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 -2.614785 0.379562 -0.280711 2 6 0 -1.324920 0.480397 -0.038048 3 1 0 -3.187014 -0.475945 0.028958 4 1 0 -3.154313 1.149650 -0.798615 5 1 0 -0.786061 1.349597 -0.368281 6 6 0 0.655591 -1.090552 -0.206414 7 6 0 -0.506857 -0.573101 0.671222 8 1 0 1.066074 -1.991273 0.245367 9 1 0 0.253969 -1.384016 -1.171423 10 1 0 -0.110244 -0.178377 1.601260 11 1 0 -1.147426 -1.409781 0.927564 12 6 0 1.798619 -0.120352 -0.428229 13 6 0 2.038833 0.992267 0.233550 14 1 0 2.484302 -0.417034 -1.203698 15 1 0 2.896648 1.597240 0.009163 16 1 0 1.405180 1.350616 1.021482 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3722914 1.9581655 1.7379188 ********************************************************************** 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 -- -11.17557 -11.17040 -11.16844 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15443 -1.10016 -1.04827 -0.97539 -0.87753 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66513 -0.62568 -0.60941 Alpha occ. eigenvalues -- -0.59614 -0.55347 -0.52494 -0.50017 -0.47581 Alpha occ. eigenvalues -- -0.46447 -0.36535 -0.35641 Alpha virt. eigenvalues -- 0.18848 0.19532 0.27461 0.29108 0.30966 Alpha virt. eigenvalues -- 0.32088 0.33599 0.35587 0.37047 0.38341 Alpha virt. eigenvalues -- 0.38585 0.40856 0.41995 0.51306 0.51739 Alpha virt. eigenvalues -- 0.59879 0.62286 0.84388 0.91486 0.93318 Alpha virt. eigenvalues -- 0.96477 0.98610 1.01173 1.03130 1.05966 Alpha virt. eigenvalues -- 1.07264 1.10377 1.11515 1.12183 1.13773 Alpha virt. eigenvalues -- 1.18136 1.20421 1.30076 1.33296 1.33918 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39457 1.40807 1.43769 Alpha virt. eigenvalues -- 1.45594 1.47210 1.59961 1.64436 1.66543 Alpha virt. eigenvalues -- 1.73580 1.75848 1.99735 2.06050 2.29500 Alpha virt. eigenvalues -- 2.54716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197633 0.543247 0.399622 0.396614 -0.039354 0.000540 2 C 0.543247 5.292454 -0.054723 -0.051673 0.396228 -0.092516 3 H 0.399622 -0.054723 0.472487 -0.021929 0.002184 0.000034 4 H 0.396614 -0.051673 -0.021929 0.467614 -0.001927 -0.000076 5 H -0.039354 0.396228 0.002184 -0.001927 0.440946 -0.001407 6 C 0.000540 -0.092516 0.000034 -0.000076 -0.001407 5.452517 7 C -0.080312 0.270665 -0.001779 0.002684 -0.037762 0.254565 8 H -0.000017 0.003913 -0.000002 0.000001 0.000018 0.384883 9 H 0.000801 -0.001040 0.000054 -0.000012 0.000056 0.381802 10 H 0.000440 -0.047941 0.000082 -0.000063 -0.000479 -0.046601 11 H 0.001764 -0.051087 0.002424 0.000067 0.002104 -0.039845 12 C 0.000150 0.002006 -0.000001 0.000001 0.002479 0.264564 13 C 0.000082 -0.000779 0.000000 0.000000 0.001909 -0.069924 14 H 0.000000 -0.000077 0.000000 0.000000 -0.000002 -0.040843 15 H 0.000000 -0.000007 0.000000 0.000000 0.000034 0.002439 16 H 0.000026 -0.000087 0.000000 0.000000 0.000121 -0.002593 7 8 9 10 11 12 1 C -0.080312 -0.000017 0.000801 0.000440 0.001764 0.000150 2 C 0.270665 0.003913 -0.001040 -0.047941 -0.051087 0.002006 3 H -0.001779 -0.000002 0.000054 0.000082 0.002424 -0.000001 4 H 0.002684 0.000001 -0.000012 -0.000063 0.000067 0.000001 5 H -0.037762 0.000018 0.000056 -0.000479 0.002104 0.002479 6 C 0.254565 0.384883 0.381802 -0.046601 -0.039845 0.264564 7 C 5.435359 -0.039093 -0.042950 0.384667 0.396053 -0.071678 8 H -0.039093 0.502888 -0.026777 -0.000841 -0.002528 -0.049787 9 H -0.042950 -0.026777 0.505599 0.003362 -0.000652 -0.047597 10 H 0.384667 -0.000841 0.003362 0.507650 -0.023886 -0.002218 11 H 0.396053 -0.002528 -0.000652 -0.023886 0.491197 0.003142 12 C -0.071678 -0.049787 -0.047597 -0.002218 0.003142 5.257811 13 C -0.004273 -0.000073 0.001859 0.000830 -0.000040 0.543330 14 H 0.002176 0.000123 -0.001423 0.000006 -0.000028 0.403748 15 H 0.000041 -0.000059 -0.000046 -0.000023 0.000000 -0.051111 16 H -0.000064 0.000066 0.000039 0.001450 0.000021 -0.051206 13 14 15 16 1 C 0.000082 0.000000 0.000000 0.000026 2 C -0.000779 -0.000077 -0.000007 -0.000087 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.001909 -0.000002 0.000034 0.000121 6 C -0.069924 -0.040843 0.002439 -0.002593 7 C -0.004273 0.002176 0.000041 -0.000064 8 H -0.000073 0.000123 -0.000059 0.000066 9 H 0.001859 -0.001423 -0.000046 0.000039 10 H 0.000830 0.000006 -0.000023 0.001450 11 H -0.000040 -0.000028 0.000000 0.000021 12 C 0.543330 0.403748 -0.051111 -0.051206 13 C 5.213193 -0.045098 0.397770 0.398276 14 H -0.045098 0.460182 -0.002687 0.002263 15 H 0.397770 -0.002687 0.463670 -0.022119 16 H 0.398276 0.002263 -0.022119 0.465386 Mulliken atomic charges: 1 1 C -0.421236 2 C -0.208582 3 H 0.201548 4 H 0.208700 5 H 0.234852 6 C -0.447539 7 C -0.468300 8 H 0.227285 9 H 0.226925 10 H 0.223567 11 H 0.221295 12 C -0.203633 13 C -0.437061 14 H 0.221660 15 H 0.212097 16 H 0.208422 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010987 2 C 0.026269 6 C 0.006671 7 C -0.023439 12 C 0.018027 13 C -0.016542 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.6601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2276 Y= -0.3780 Z= -0.0424 Tot= 0.4433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7181 YY= -37.6406 ZZ= -40.0141 XY= 0.8769 XZ= -0.6985 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0728 YY= 1.1504 ZZ= -1.2232 XY= 0.8769 XZ= -0.6985 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4424 YYY= -0.5150 ZZZ= 0.6893 XYY= 1.0233 XXY= 1.1162 XXZ= -6.7558 XZZ= 2.3320 YZZ= -0.7202 YYZ= 0.3037 XYZ= 4.2563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.1613 YYYY= -195.4712 ZZZZ= -100.8994 XXXY= 13.6601 XXXZ= -6.6409 YYYX= 2.3294 YYYZ= -2.2287 ZZZX= -2.7101 ZZZY= 2.5327 XXYY= -146.2841 XXZZ= -145.7777 YYZZ= -49.1392 XXYZ= -6.1491 YYXZ= 3.9299 ZZXY= -1.4528 N-N= 2.192060803408D+02 E-N=-9.765999616504D+02 KE= 2.312732232869D+02 1|1|UNPC-CHWS-LAP71|FOpt|RHF|3-21G|C6H10|RL1210|09-Mar-2013|0||# opt h f/3-21g geom=connectivity||15hexadiene optimization gauche5||0,1|C,-0. 1114001399,2.7275955314,-0.307588843|C,0.1717937294,1.447951276,-0.430 5325681|H,-0.0894248909,3.2265073472,0.6441660914|H,-0.3761312698,3.33 17445332,-1.1545083036|H,0.1339153518,0.9835800867,-1.398962754|C,-0.4 389217103,-0.6508769825,0.8503266|C,0.5360017626,0.5417410394,0.721979 2102|H,-0.279416324,-1.136328639,1.8109485995|H,-1.453909897,-0.265783 088,0.8631702711|H,1.5487879661,0.1700812974,0.6027572346|H,0.51190662 71,1.1107445882,1.6448705209|C,-0.3326016718,-1.7102631184,-0.22828365 11|C,0.6432315607,-1.8660097181,-1.0983806021|H,-1.1502910542,-2.41081 83568,-0.2400601095|H,0.6300387386,-2.6704475017,-1.8089390542|H,1.492 6083516,-1.2124650749,-1.1453502121||Version=EM64W-G09RevC.01|State=1- A|HF=-231.6896157|RMSD=2.314e-009|RMSF=9.419e-006|Dipole=-0.0601469,-0 .1010562,0.1287898|Quadrupole=-0.7519786,-0.0542115,0.8061901,0.321189 7,-0.5053839,0.7125278|PG=C01 [X(C6H10)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 09 22:33:17 2013.