Entering Link 1 = C:\G09W\l1.exe PID= 4392. 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 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rd year mod3\Cope rearrangement\gauche\reac t_gauche_ahl10_OPT.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.22328 0.9428 -0.9052 C -1.25943 1.24425 -1.19207 C -2.14506 0.40373 -0.25357 C -1.71441 -0.80513 0.18205 C 0.88237 -0.98514 -2.36937 C 0.49833 -0.55358 -1.14347 H 0.83862 1.5268 -1.55728 H -1.45053 2.28395 -1.02652 H -3.10042 0.77419 0.05456 H -2.32975 -1.38912 0.83413 H 1.07347 -2.02484 -2.53493 H 0.38621 -1.25255 -0.34111 H -1.48318 0.99799 -2.20902 H 0.44704 1.18906 0.11175 H 0.99449 -0.28618 -3.17173 H -0.75905 -1.17559 -0.12608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,13) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,16) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,13) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,16) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,16) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,13) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -90.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -30.0 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 150.0 estimate D2E/DX2 ! ! D14 D(14,1,6,5) -150.0 estimate D2E/DX2 ! ! D15 D(14,1,6,12) 30.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -30.0 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 150.0 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -150.0 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 30.0 estimate D2E/DX2 ! ! D20 D(13,2,3,4) 90.0 estimate D2E/DX2 ! ! D21 D(13,2,3,9) -90.0 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9998 estimate D2E/DX2 ! ! D23 D(2,3,4,16) -0.0001 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,3,4,16) 179.9999 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -179.9998 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.0002 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.0001 estimate D2E/DX2 ! ! D29 D(15,5,6,12) -179.9999 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 0.223283 0.942804 -0.905198 2 6 0 -1.259429 1.244248 -1.192073 3 6 0 -2.145059 0.403730 -0.253569 4 6 0 -1.714409 -0.805128 0.182055 5 6 0 0.882369 -0.985140 -2.369374 6 6 0 0.498327 -0.553584 -1.143471 7 1 0 0.838623 1.526800 -1.557276 8 1 0 -1.450531 2.283946 -1.026520 9 1 0 -3.100421 0.774190 0.054561 10 1 0 -2.329748 -1.389123 0.834135 11 1 0 1.073469 -2.024839 -2.534928 12 1 0 0.386207 -1.252546 -0.341111 13 1 0 -1.483183 0.997990 -2.209025 14 1 0 0.447036 1.189062 0.111754 15 1 0 0.994490 -0.286178 -3.171733 16 1 0 -0.759048 -1.175589 -0.126078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.827019 2.509019 1.355200 0.000000 5 C 2.509019 3.308098 3.946000 3.644921 0.000000 6 C 1.540000 2.514809 2.948875 2.591620 1.355200 7 H 1.070000 2.148263 3.444314 3.870547 2.640315 8 H 2.148263 1.070000 2.148263 3.327561 4.234691 9 H 3.463607 2.272510 1.070000 2.105120 4.983304 10 H 3.870546 3.490808 2.105120 1.070000 4.554488 11 H 3.490808 4.234690 4.632652 4.079454 1.070000 12 H 2.272510 3.109057 3.026256 2.210537 2.105120 13 H 2.148263 1.070000 2.148263 3.003658 3.091012 14 H 1.070000 2.148263 2.732978 2.941697 3.327561 15 H 2.691159 3.367701 4.341478 4.342273 1.070000 16 H 2.461625 2.691159 2.105120 1.070000 2.786198 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 3.444314 2.468846 0.000000 9 H 4.018613 4.322095 2.483995 0.000000 10 H 3.550642 4.925447 4.210284 2.425200 0.000000 11 H 2.105120 3.691219 5.216464 5.653439 4.830797 12 H 1.070000 3.067328 4.043534 4.052258 2.962477 13 H 2.732978 2.468846 1.747303 2.790944 3.959268 14 H 2.148263 1.747303 2.468846 3.572092 3.857382 15 H 2.105120 2.432624 4.145553 5.319930 5.321092 16 H 1.732909 3.450187 3.641062 3.052261 1.853294 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 3.972427 3.471114 0.000000 14 H 4.210285 2.483995 3.024610 0.000000 15 H 1.853294 3.052261 2.952077 3.641061 0.000000 16 H 3.143549 1.167807 3.096367 2.665104 3.625185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379541 -0.926068 0.665615 2 6 0 0.753236 -1.123329 -0.358838 3 6 0 1.734618 0.060381 -0.273276 4 6 0 1.288616 1.284810 0.098776 5 6 0 -2.193374 0.375489 -0.479432 6 6 0 -1.127689 0.384302 0.357708 7 1 0 -1.061410 -1.748516 0.606166 8 1 0 1.273053 -2.033780 -0.144902 9 1 0 2.768629 -0.083921 -0.507581 10 1 0 1.970486 2.107257 0.158229 11 1 0 -2.713189 1.285941 -0.693370 12 1 0 -0.806093 1.301711 0.804738 13 1 0 0.338610 -1.172383 -1.344017 14 1 0 0.035086 -0.877014 1.650795 15 1 0 -2.514971 -0.541921 -0.926461 16 1 0 0.254605 1.429113 0.333080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7504948 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 226.5429868355 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) = -231.626550698 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 5.436590 0.253818 -0.089132 -0.001132 -0.084621 0.268763 2 C 0.253818 5.457906 0.272788 -0.086149 0.000515 -0.103884 3 C -0.089132 0.272788 5.295807 0.531104 0.000144 0.011256 4 C -0.001132 -0.086149 0.531104 5.321164 -0.000338 -0.093604 5 C -0.084621 0.000515 0.000144 -0.000338 5.211272 0.524527 6 C 0.268763 -0.103884 0.011256 -0.093604 0.524527 5.469761 7 H 0.395161 -0.042278 0.004038 -0.000194 -0.000914 -0.042953 8 H -0.039658 0.384214 -0.044310 0.002778 -0.000065 0.004492 9 H 0.002058 -0.031069 0.402876 -0.040725 -0.000005 -0.000104 10 H 0.000054 0.002619 -0.046313 0.396705 -0.000001 0.000827 11 H 0.002383 -0.000050 -0.000008 0.000050 0.395747 -0.051170 12 H -0.029298 0.001263 0.004013 -0.045116 -0.037664 0.419745 13 H -0.043901 0.380742 -0.044084 -0.000671 0.003218 -0.001692 14 H 0.384273 -0.045962 0.000241 0.003020 0.002750 -0.044371 15 H -0.001446 0.000136 0.000027 -0.000129 0.402106 -0.055184 16 H -0.009228 0.000245 -0.066294 0.417370 0.001436 -0.045044 7 8 9 10 11 12 1 C 0.395161 -0.039658 0.002058 0.000054 0.002383 -0.029298 2 C -0.042278 0.384214 -0.031069 0.002619 -0.000050 0.001263 3 C 0.004038 -0.044310 0.402876 -0.046313 -0.000008 0.004013 4 C -0.000194 0.002778 -0.040725 0.396705 0.000050 -0.045116 5 C -0.000914 -0.000065 -0.000005 -0.000001 0.395747 -0.037664 6 C -0.042953 0.004492 -0.000104 0.000827 -0.051170 0.419745 7 H 0.475941 -0.002090 -0.000030 0.000001 0.000061 0.001225 8 H -0.002090 0.504926 -0.001484 -0.000045 0.000001 -0.000064 9 H -0.000030 -0.001484 0.445440 -0.002012 0.000000 -0.000044 10 H 0.000001 -0.000045 -0.002012 0.467251 0.000000 0.000998 11 H 0.000061 0.000001 0.000000 0.000000 0.462086 -0.001118 12 H 0.001225 -0.000064 -0.000044 0.000998 -0.001118 0.456724 13 H -0.000357 -0.023438 0.000583 -0.000055 -0.000019 0.000129 14 H -0.019902 -0.001501 -0.000001 -0.000041 -0.000053 -0.001259 15 H 0.001169 -0.000007 0.000000 0.000000 -0.018399 0.001827 16 H 0.000260 -0.000063 0.002235 -0.022245 0.000063 -0.023325 13 14 15 16 1 C -0.043901 0.384273 -0.001446 -0.009228 2 C 0.380742 -0.045962 0.000136 0.000245 3 C -0.044084 0.000241 0.000027 -0.066294 4 C -0.000671 0.003020 -0.000129 0.417370 5 C 0.003218 0.002750 0.402106 0.001436 6 C -0.001692 -0.044371 -0.055184 -0.045044 7 H -0.000357 -0.019902 0.001169 0.000260 8 H -0.023438 -0.001501 -0.000007 -0.000063 9 H 0.000583 -0.000001 0.000000 0.002235 10 H -0.000055 -0.000041 0.000000 -0.022245 11 H -0.000019 -0.000053 -0.018399 0.000063 12 H 0.000129 -0.001259 0.001827 -0.023325 13 H 0.488450 0.003308 0.000316 0.000105 14 H 0.003308 0.488024 0.000055 0.000461 15 H 0.000316 0.000055 0.462887 -0.000018 16 H 0.000105 0.000461 -0.000018 0.547837 Mulliken atomic charges: 1 1 C -0.444683 2 C -0.444852 3 C -0.232154 4 C -0.404134 5 C -0.418106 6 C -0.261366 7 H 0.230864 8 H 0.216314 9 H 0.222281 10 H 0.202257 11 H 0.210428 12 H 0.251965 13 H 0.237364 14 H 0.230957 15 H 0.206660 16 H 0.196205 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017139 2 C 0.008826 3 C -0.009873 4 C -0.005672 5 C -0.001018 6 C -0.009401 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= -0.6159 XZ= 0.8823 YZ= 1.1763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2103 YY= 2.2799 ZZ= -2.0696 XY= -0.6159 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= -517.8507 YYYY= -240.7783 ZZZZ= -104.8948 XXXY= -1.3336 XXXZ= 8.3571 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= 2.265429868355D+02 E-N=-9.912654768577D+02 KE= 2.313447877152D+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 -0.008274875 -0.024381569 -0.000607874 2 6 -0.008072400 -0.010168053 0.023784599 3 6 0.028029252 -0.038877077 0.004998087 4 6 -0.038941986 0.037740304 -0.000896557 5 6 -0.014689174 0.011365061 0.050123157 6 6 0.058727890 0.004978603 -0.069150403 7 1 0.007499047 0.003150667 -0.004947096 8 1 -0.002891863 0.010731252 -0.000833963 9 1 -0.002558828 0.003232578 -0.001994313 10 1 -0.001872852 -0.003026819 0.001863921 11 1 0.001566807 -0.000936773 -0.005352373 12 1 0.045458057 0.006906644 -0.015101569 13 1 -0.002271209 -0.000177643 -0.010500779 14 1 0.001684129 0.004659292 0.008629690 15 1 0.000228084 -0.002292716 -0.005074571 16 1 -0.063620078 -0.002903752 0.025060045 ------------------------------------------------------------------- Cartesian Forces: Max 0.069150403 RMS 0.022971745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.294186369 RMS 0.063539380 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 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=-4.30510627D-01 EMin= 2.36824109D-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)= 0.26302525 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 2.91018 0.08037 0.00000 0.04395 0.04395 2.95413 R2 2.91018 0.00374 0.00000 0.00205 0.00205 2.91223 R3 2.02201 0.00905 0.00000 0.00441 0.00441 2.02642 R4 2.02201 0.00963 0.00000 0.00469 0.00469 2.02670 R5 2.91018 0.06520 0.00000 0.03565 0.03565 2.94583 R6 2.02201 0.01081 0.00000 0.00527 0.00527 2.02728 R7 2.02201 0.01050 0.00000 0.00512 0.00512 2.02712 R8 2.56096 -0.05320 0.00000 -0.02147 -0.02147 2.53949 R9 2.02201 0.00283 0.00000 0.00138 0.00138 2.02339 R10 2.02201 0.00386 0.00000 0.00188 0.00188 2.02389 R11 2.02201 -0.06302 0.00000 -0.03072 -0.03072 1.99128 R12 2.56096 -0.04215 0.00000 -0.01701 -0.01701 2.54394 R13 2.02201 0.00202 0.00000 0.00098 0.00098 2.02299 R14 2.02201 0.00233 0.00000 0.00114 0.00114 2.02314 R15 2.02201 -0.02060 0.00000 -0.01004 -0.01004 2.01196 A1 1.91063 0.18988 0.00000 0.11565 0.11580 2.02643 A2 1.91063 -0.06355 0.00000 -0.04096 -0.03963 1.87100 A3 1.91063 -0.03742 0.00000 -0.01806 -0.01951 1.89112 A4 1.91063 -0.08307 0.00000 -0.05462 -0.05350 1.85713 A5 1.91063 -0.03027 0.00000 -0.01217 -0.01356 1.89707 A6 1.91063 0.02443 0.00000 0.01017 0.00898 1.91961 A7 1.91063 0.29419 0.00000 0.17921 0.17991 2.09054 A8 1.91063 -0.08590 0.00000 -0.05300 -0.05111 1.85952 A9 1.91063 -0.07134 0.00000 -0.03907 -0.04089 1.86974 A10 1.91063 -0.11176 0.00000 -0.07074 -0.06938 1.84126 A11 1.91063 -0.06267 0.00000 -0.03184 -0.03349 1.87715 A12 1.91063 0.03748 0.00000 0.01544 0.01234 1.92297 A13 2.09440 0.20310 0.00000 0.12220 0.12220 2.21659 A14 2.09440 -0.10496 0.00000 -0.06336 -0.06337 2.03103 A15 2.09440 -0.09814 0.00000 -0.05884 -0.05884 2.03555 A16 2.09440 -0.01587 0.00000 -0.01052 -0.01053 2.08387 A17 2.09440 0.03354 0.00000 0.02223 0.02223 2.11662 A18 2.09440 -0.01767 0.00000 -0.01171 -0.01172 2.08267 A19 2.09440 0.00384 0.00000 0.00254 0.00254 2.09694 A20 2.09440 0.00301 0.00000 0.00199 0.00199 2.09639 A21 2.09440 -0.00684 0.00000 -0.00454 -0.00454 2.08986 A22 2.09440 -0.00216 0.00000 -0.00130 -0.00132 2.09307 A23 2.09440 0.01748 0.00000 0.01152 0.01150 2.10589 A24 2.09440 -0.01531 0.00000 -0.01022 -0.01024 2.08416 D1 1.04720 0.06884 0.00000 0.05785 0.05849 1.10569 D2 3.14159 0.05951 0.00000 0.04850 0.04822 -3.09337 D3 -1.04720 0.00913 0.00000 0.01104 0.01173 -1.03547 D4 -3.14159 0.04446 0.00000 0.03669 0.03663 -3.10497 D5 -1.04720 0.03513 0.00000 0.02734 0.02636 -1.02084 D6 1.04720 -0.01526 0.00000 -0.01013 -0.01014 1.03706 D7 -1.04720 0.01255 0.00000 0.01299 0.01329 -1.03391 D8 1.04720 0.00323 0.00000 0.00365 0.00302 1.05022 D9 3.14159 -0.04716 0.00000 -0.03382 -0.03348 3.10812 D10 1.57080 -0.02732 0.00000 -0.02347 -0.02421 1.54659 D11 -1.57080 -0.04103 0.00000 -0.03559 -0.03639 -1.60719 D12 -0.52360 -0.01489 0.00000 -0.01067 -0.00991 -0.53351 D13 2.61799 -0.02860 0.00000 -0.02279 -0.02209 2.59590 D14 -2.61799 0.02459 0.00000 0.01778 0.01786 -2.60013 D15 0.52360 0.01088 0.00000 0.00566 0.00568 0.52928 D16 -0.52360 -0.02423 0.00000 -0.02105 -0.02216 -0.54576 D17 2.61799 -0.01919 0.00000 -0.01659 -0.01771 2.60029 D18 -2.61799 -0.03074 0.00000 -0.02257 -0.02109 -2.63909 D19 0.52360 -0.02570 0.00000 -0.01811 -0.01664 0.50696 D20 1.57080 0.03017 0.00000 0.02134 0.02098 1.59178 D21 -1.57080 0.03521 0.00000 0.02580 0.02544 -1.54536 D22 3.14159 0.00308 0.00000 0.00271 0.00271 -3.13888 D23 0.00000 -0.00488 0.00000 -0.00411 -0.00410 -0.00411 D24 0.00000 -0.00196 0.00000 -0.00175 -0.00175 -0.00175 D25 3.14159 -0.00992 0.00000 -0.00856 -0.00857 3.13302 D26 -3.14159 -0.00687 0.00000 -0.00608 -0.00603 3.13556 D27 0.00000 0.00683 0.00000 0.00604 0.00600 0.00600 D28 0.00000 -0.00806 0.00000 -0.00709 -0.00704 -0.00704 D29 -3.14159 0.00565 0.00000 0.00503 0.00499 -3.13661 Item Value Threshold Converged? Maximum Force 0.294186 0.000450 NO RMS Force 0.063539 0.000300 NO Maximum Displacement 0.981884 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 0.286192 0.893642 -0.981501 2 6 0 -1.251381 1.139650 -1.119791 3 6 0 -2.242070 0.402277 -0.168537 4 6 0 -2.084911 -0.816200 0.375998 5 6 0 1.099351 -0.910127 -2.511933 6 6 0 0.770820 -0.542654 -1.259225 7 1 0 0.773834 1.522184 -1.700556 8 1 0 -1.410346 2.185935 -0.944013 9 1 0 -3.146155 0.922756 0.072697 10 1 0 -2.849338 -1.208994 1.015058 11 1 0 1.441678 -1.905315 -2.707962 12 1 0 0.859973 -1.248284 -0.466953 13 1 0 -1.522223 0.888297 -2.126850 14 1 0 0.584757 1.171409 0.010429 15 1 0 1.018345 -0.208259 -3.316300 16 1 0 -1.226547 -1.395673 0.181587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563258 0.000000 3 C 2.700826 1.558868 0.000000 4 C 3.223118 2.599520 1.343839 0.000000 5 C 2.501406 3.415492 4.287074 4.299824 0.000000 6 C 1.541084 2.634176 3.340659 3.302117 1.346197 7 H 1.072334 2.141289 3.563278 4.237044 2.584653 8 H 2.132995 1.072790 2.115317 3.348176 4.282820 9 H 3.590709 2.249275 1.070730 2.059660 5.297555 10 H 4.270700 3.553474 2.089465 1.070997 5.302936 11 H 3.485681 4.364249 5.034249 4.809762 1.070521 12 H 2.276362 3.253650 3.526481 3.093477 2.086526 13 H 2.140613 1.072708 2.142285 3.079964 3.202385 14 H 1.072484 2.156342 2.935055 3.348337 3.310576 15 H 2.683565 3.434118 4.572906 4.861363 1.070602 16 H 2.980288 2.849924 2.094397 1.053742 3.591741 6 7 8 9 10 6 C 0.000000 7 H 2.111478 0.000000 8 H 3.507426 2.404904 0.000000 9 H 4.389093 4.343968 2.375364 0.000000 10 H 4.326883 5.287842 4.175428 2.349575 0.000000 11 H 2.098985 3.634369 5.289979 6.064509 5.723510 12 H 1.064685 3.033923 4.144368 4.588431 3.994607 13 H 2.838740 2.419798 1.759399 2.734292 4.003930 14 H 2.141180 1.756776 2.433240 3.739707 4.297512 15 H 2.098725 2.380094 4.154329 5.487036 5.892462 16 H 2.606349 4.007228 3.758813 3.011954 1.833842 11 12 13 14 15 11 H 0.000000 12 H 2.406697 0.000000 13 H 4.114204 3.604871 0.000000 14 H 4.194067 2.481643 3.014545 0.000000 15 H 1.851833 3.037352 3.011929 3.627480 0.000000 16 H 3.965937 2.189952 3.260802 3.146431 4.322581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583803 -0.858078 0.617865 2 6 0 0.653908 -1.090689 -0.308278 3 6 0 1.869579 -0.117642 -0.234856 4 6 0 1.840001 1.192569 0.062425 5 6 0 -2.365122 0.494731 -0.501885 6 6 0 -1.361231 0.453587 0.394082 7 1 0 -1.275180 -1.655839 0.429516 8 1 0 1.045255 -2.057686 -0.057990 9 1 0 2.830170 -0.539756 -0.448276 10 1 0 2.754769 1.749396 0.075747 11 1 0 -2.911139 1.402515 -0.656184 12 1 0 -1.120282 1.329098 0.949940 13 1 0 0.296822 -1.086516 -1.319799 14 1 0 -0.253641 -0.892272 1.637691 15 1 0 -2.619918 -0.380305 -1.063649 16 1 0 0.933146 1.684501 0.276880 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0423887 2.1407060 1.7901349 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 217.5368667901 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) = -231.677122441 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 -0.008504135 -0.025292112 0.009769894 2 6 -0.006280720 -0.017458793 0.016967386 3 6 0.024188149 -0.029816146 0.008066671 4 6 -0.011287070 0.042870364 -0.015292159 5 6 -0.009147198 0.005820825 0.042146575 6 6 0.001052109 0.008808931 -0.046948870 7 1 0.002934870 0.008340580 -0.001873092 8 1 -0.001620403 0.009443201 -0.005314921 9 1 -0.001656487 0.006396162 -0.003341306 10 1 0.000878835 -0.004074405 0.000988084 11 1 0.000758980 -0.000462404 -0.005435588 12 1 -0.000574046 -0.000825506 0.007062915 13 1 -0.004811774 0.002756704 -0.009122515 14 1 0.003961497 0.005504353 0.006379555 15 1 0.001925739 -0.001861005 -0.004661238 16 1 0.008181654 -0.010150749 0.000608608 ------------------------------------------------------------------- Cartesian Forces: Max 0.046948870 RMS 0.014513428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032355820 RMS 0.007709670 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 1.68813 RFO step: Lambda=-8.63130496D-03 EMin= 2.36821414D-03 Quartic linear search produced a step of -0.12022. Iteration 1 RMS(Cart)= 0.04769921 RMS(Int)= 0.00139597 Iteration 2 RMS(Cart)= 0.00153810 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 2.95413 -0.00690 -0.00528 -0.00938 -0.01466 2.93947 R2 2.91223 -0.01117 -0.00025 -0.03290 -0.03315 2.87907 R3 2.02642 0.00748 -0.00053 0.01851 0.01798 2.04440 R4 2.02670 0.00843 -0.00056 0.02078 0.02022 2.04692 R5 2.94583 -0.02085 -0.00429 -0.05325 -0.05754 2.88830 R6 2.02728 0.00858 -0.00063 0.02129 0.02066 2.04794 R7 2.02712 0.00913 -0.00062 0.02253 0.02191 2.04903 R8 2.53949 -0.03178 0.00258 -0.05761 -0.05503 2.48445 R9 2.02339 0.00376 -0.00017 0.00906 0.00889 2.03228 R10 2.02389 0.00146 -0.00023 0.00389 0.00367 2.02756 R11 1.99128 0.01213 0.00369 0.01935 0.02305 2.01433 R12 2.54394 -0.03236 0.00205 -0.05716 -0.05512 2.48883 R13 2.02299 0.00167 -0.00012 0.00413 0.00401 2.02700 R14 2.02314 0.00214 -0.00014 0.00525 0.00512 2.02826 R15 2.01196 0.00575 0.00121 0.01045 0.01166 2.02363 A1 2.02643 -0.00722 -0.01392 0.00103 -0.01285 2.01358 A2 1.87100 0.00025 0.00476 -0.01309 -0.00844 1.86256 A3 1.89112 0.00237 0.00235 0.00063 0.00319 1.89431 A4 1.85713 0.00375 0.00643 0.01321 0.01945 1.87658 A5 1.89707 0.00375 0.00163 0.01524 0.01702 1.91410 A6 1.91961 -0.00304 -0.00108 -0.01901 -0.02009 1.89952 A7 2.09054 -0.01351 -0.02163 -0.00846 -0.03002 2.06052 A8 1.85952 0.00325 0.00614 0.00350 0.00959 1.86911 A9 1.86974 0.00565 0.00492 0.01169 0.01687 1.88661 A10 1.84126 0.00534 0.00834 0.01482 0.02311 1.86437 A11 1.87715 0.00406 0.00403 0.00280 0.00712 1.88427 A12 1.92297 -0.00505 -0.00148 -0.02800 -0.02917 1.89380 A13 2.21659 0.00237 -0.01469 0.03664 0.02193 2.23853 A14 2.03103 -0.00760 0.00762 -0.05218 -0.04458 1.98645 A15 2.03555 0.00523 0.00707 0.01549 0.02255 2.05810 A16 2.08387 0.00220 0.00127 0.00964 0.01090 2.09477 A17 2.11662 0.00368 -0.00267 0.02309 0.02042 2.13704 A18 2.08267 -0.00589 0.00141 -0.03276 -0.03135 2.05132 A19 2.09694 0.00376 -0.00031 0.02005 0.01974 2.11668 A20 2.09639 0.00308 -0.00024 0.01643 0.01618 2.11257 A21 2.08986 -0.00684 0.00055 -0.03647 -0.03593 2.05393 A22 2.09307 0.01230 0.00016 0.04703 0.04717 2.14024 A23 2.10589 -0.01037 -0.00138 -0.04360 -0.04500 2.06089 A24 2.08416 -0.00192 0.00123 -0.00331 -0.00210 2.08206 D1 1.10569 0.00112 -0.00703 0.01950 0.01235 1.11803 D2 -3.09337 0.00193 -0.00580 0.03648 0.03068 -3.06269 D3 -1.03547 0.00053 -0.00141 0.01162 0.01015 -1.02532 D4 -3.10497 0.00159 -0.00440 0.02745 0.02303 -3.08194 D5 -1.02084 0.00240 -0.00317 0.04442 0.04136 -0.97948 D6 1.03706 0.00100 0.00122 0.01957 0.02084 1.05790 D7 -1.03391 -0.00060 -0.00160 -0.00184 -0.00348 -1.03739 D8 1.05022 0.00021 -0.00036 0.01514 0.01485 1.06506 D9 3.10812 -0.00119 0.00402 -0.00971 -0.00568 3.10244 D10 1.54659 -0.00065 0.00291 0.02638 0.02943 1.57602 D11 -1.60719 -0.00068 0.00437 0.03854 0.04292 -1.56427 D12 -0.53351 0.00073 0.00119 0.03280 0.03405 -0.49946 D13 2.59590 0.00070 0.00266 0.04495 0.04754 2.64345 D14 -2.60013 0.00032 -0.00215 0.04007 0.03792 -2.56222 D15 0.52928 0.00029 -0.00068 0.05223 0.05141 0.58069 D16 -0.54576 -0.00043 0.00266 0.02656 0.02937 -0.51639 D17 2.60029 -0.00001 0.00213 0.03932 0.04143 2.64172 D18 -2.63909 -0.00033 0.00254 0.01527 0.01778 -2.62130 D19 0.50696 0.00009 0.00200 0.02803 0.02985 0.53681 D20 1.59178 0.00088 -0.00252 0.03877 0.03636 1.62814 D21 -1.54536 0.00130 -0.00306 0.05153 0.04843 -1.49693 D22 -3.13888 0.00065 -0.00033 0.01673 0.01652 -3.12236 D23 -0.00411 0.00027 0.00049 0.01115 0.01176 0.00766 D24 -0.00175 0.00020 0.00021 0.00379 0.00388 0.00213 D25 3.13302 -0.00017 0.00103 -0.00179 -0.00088 3.13215 D26 3.13556 0.00021 0.00073 0.01224 0.01306 -3.13456 D27 0.00600 0.00030 -0.00072 0.00053 -0.00029 0.00571 D28 -0.00704 0.00041 0.00085 0.01774 0.01868 0.01164 D29 -3.13661 0.00050 -0.00060 0.00602 0.00532 -3.13128 Item Value Threshold Converged? Maximum Force 0.032356 0.000450 NO RMS Force 0.007710 0.000300 NO Maximum Displacement 0.212633 0.001800 NO RMS Displacement 0.047763 0.001200 NO Predicted change in Energy=-4.672932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268013 0.884284 -0.973457 2 6 0 -1.260089 1.138386 -1.114572 3 6 0 -2.203663 0.385728 -0.176891 4 6 0 -2.034343 -0.797458 0.370722 5 6 0 1.089011 -0.913497 -2.494444 6 6 0 0.725412 -0.534847 -1.286557 7 1 0 0.759578 1.546779 -1.673356 8 1 0 -1.424401 2.195657 -0.942433 9 1 0 -3.119177 0.910383 0.030793 10 1 0 -2.797675 -1.211549 1.000841 11 1 0 1.401431 -1.920447 -2.691946 12 1 0 0.747452 -1.245551 -0.485840 13 1 0 -1.547218 0.906995 -2.134242 14 1 0 0.570080 1.151250 0.031912 15 1 0 1.086638 -0.222079 -3.315374 16 1 0 -1.159071 -1.383391 0.206994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555499 0.000000 3 C 2.644288 1.528421 0.000000 4 C 3.152129 2.559895 1.314717 0.000000 5 C 2.493883 3.410652 4.230926 4.240045 0.000000 6 C 1.523541 2.602211 3.264705 3.229828 1.317031 7 H 1.081848 2.134966 3.516852 4.180873 2.614511 8 H 2.141244 1.083721 2.114036 3.324928 4.288685 9 H 3.533023 2.195462 1.075435 2.051618 5.235667 10 H 4.205806 3.515869 2.071520 1.072938 5.235664 11 H 3.479132 4.350662 4.963935 4.737678 1.072642 12 H 2.236924 3.179415 3.386090 2.944974 2.064318 13 H 2.154762 1.084303 2.129287 3.068762 3.223917 14 H 1.083182 2.159655 2.885009 3.270364 3.303776 15 H 2.716388 3.493069 4.587547 4.864041 1.073308 16 H 2.927862 2.848877 2.090053 1.065939 3.545763 6 7 8 9 10 6 C 0.000000 7 H 2.117533 0.000000 8 H 3.492244 2.392708 0.000000 9 H 4.313347 4.284141 2.339095 0.000000 10 H 4.254675 5.235814 4.155869 2.355196 0.000000 11 H 2.086147 3.670308 5.290410 5.988557 5.636640 12 H 1.070857 3.034378 4.094794 4.457104 3.844386 13 H 2.821759 2.437837 1.759586 2.675527 3.985049 14 H 2.146022 1.760764 2.453180 3.697112 4.226513 15 H 2.084324 2.435581 4.216825 5.492558 5.890386 16 H 2.549901 3.975277 3.768444 3.022327 1.828865 11 12 13 14 15 11 H 0.000000 12 H 2.397932 0.000000 13 H 4.123105 3.551928 0.000000 14 H 4.188779 2.458491 3.038887 0.000000 15 H 1.836357 3.028003 3.099529 3.654749 0.000000 16 H 3.904927 2.033187 3.298168 3.073275 4.335773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553285 -0.848237 0.621195 2 6 0 0.669969 -1.084580 -0.310132 3 6 0 1.830599 -0.092697 -0.238174 4 6 0 1.791835 1.184718 0.070354 5 6 0 -2.354159 0.483854 -0.475089 6 6 0 -1.335876 0.432295 0.358584 7 1 0 -1.227765 -1.679744 0.466055 8 1 0 1.074586 -2.059173 -0.063346 9 1 0 2.784150 -0.521000 -0.490873 10 1 0 2.693404 1.766364 0.062916 11 1 0 -2.886075 1.399025 -0.648554 12 1 0 -1.037354 1.320693 0.876626 13 1 0 0.313959 -1.108942 -1.334034 14 1 0 -0.211419 -0.862328 1.648916 15 1 0 -2.683055 -0.391554 -1.001852 16 1 0 0.885081 1.684546 0.323721 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1556617 2.2043019 1.8361624 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 219.7576681268 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) = -231.682971689 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 -0.002427250 -0.007573673 0.003823341 2 6 -0.001456846 -0.007987801 0.005381293 3 6 0.005341751 0.004461052 -0.002222741 4 6 -0.001733980 0.002572235 0.000144207 5 6 -0.000096522 -0.000565585 0.004071810 6 6 -0.002950535 0.005777226 -0.005883458 7 1 0.001721434 0.002979640 0.001323169 8 1 -0.000291712 0.001516043 -0.003531294 9 1 -0.001111544 0.000905017 -0.001029100 10 1 0.001111165 -0.002251662 0.000720378 11 1 0.000372000 0.000204830 -0.002392357 12 1 0.000787297 0.000530605 0.002070956 13 1 -0.000957847 0.002524853 -0.001811224 14 1 0.001075125 0.001198180 0.000055030 15 1 0.000865835 -0.001232172 -0.002416796 16 1 -0.000248371 -0.003058786 0.001696787 ------------------------------------------------------------------- Cartesian Forces: Max 0.007987801 RMS 0.002931267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004425337 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=-2.94228291D-03 EMin= 2.29715298D-03 Quartic linear search produced a step of 0.16435. Iteration 1 RMS(Cart)= 0.15434323 RMS(Int)= 0.00717281 Iteration 2 RMS(Cart)= 0.01228484 RMS(Int)= 0.00009024 Iteration 3 RMS(Cart)= 0.00006529 RMS(Int)= 0.00008401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93947 -0.00080 -0.00241 -0.01301 -0.01541 2.92405 R2 2.87907 -0.00376 -0.00545 -0.01067 -0.01611 2.86296 R3 2.04440 0.00175 0.00295 0.00157 0.00453 2.04892 R4 2.04692 0.00065 0.00332 -0.00227 0.00105 2.04797 R5 2.88830 -0.00379 -0.00946 -0.01622 -0.02568 2.86262 R6 2.04794 0.00096 0.00339 -0.00150 0.00189 2.04983 R7 2.04903 0.00142 0.00360 -0.00024 0.00336 2.05240 R8 2.48445 0.00342 -0.00904 0.02071 0.01167 2.49613 R9 2.03228 0.00119 0.00146 0.00199 0.00345 2.03573 R10 2.02756 0.00050 0.00060 0.00052 0.00112 2.02868 R11 2.01433 0.00122 0.00379 0.00818 0.01197 2.02630 R12 2.48883 0.00145 -0.00906 0.01543 0.00637 2.49519 R13 2.02700 0.00036 0.00066 0.00025 0.00090 2.02790 R14 2.02826 0.00105 0.00084 0.00220 0.00304 2.03130 R15 2.02363 0.00121 0.00192 0.00458 0.00649 2.03012 A1 2.01358 -0.00026 -0.00211 -0.02928 -0.03125 1.98233 A2 1.86256 0.00008 -0.00139 0.00999 0.00867 1.87124 A3 1.89431 0.00046 0.00052 0.01307 0.01375 1.90806 A4 1.87658 -0.00028 0.00320 0.00856 0.01175 1.88833 A5 1.91410 0.00126 0.00280 0.01787 0.02076 1.93486 A6 1.89952 -0.00141 -0.00330 -0.02129 -0.02469 1.87482 A7 2.06052 0.00220 -0.00493 -0.03041 -0.03513 2.02538 A8 1.86911 -0.00048 0.00158 0.00608 0.00776 1.87687 A9 1.88661 -0.00048 0.00277 0.01323 0.01626 1.90287 A10 1.86437 -0.00082 0.00380 0.01101 0.01480 1.87917 A11 1.88427 0.00088 0.00117 0.02855 0.02988 1.91414 A12 1.89380 -0.00165 -0.00479 -0.03106 -0.03596 1.85784 A13 2.23853 0.00443 0.00360 -0.01639 -0.01279 2.22573 A14 1.98645 -0.00318 -0.00733 0.00751 0.00018 1.98663 A15 2.05810 -0.00125 0.00371 0.00892 0.01262 2.07072 A16 2.09477 0.00126 0.00179 0.01071 0.01249 2.10726 A17 2.13704 0.00268 0.00336 0.00857 0.01191 2.14896 A18 2.05132 -0.00394 -0.00515 -0.01919 -0.02435 2.02697 A19 2.11668 0.00146 0.00324 0.00638 0.00962 2.12630 A20 2.11257 0.00195 0.00266 0.01070 0.01335 2.12592 A21 2.05393 -0.00341 -0.00591 -0.01706 -0.02297 2.03096 A22 2.14024 0.00365 0.00775 0.01204 0.01964 2.15987 A23 2.06089 -0.00326 -0.00740 -0.01639 -0.02393 2.03695 A24 2.08206 -0.00038 -0.00035 0.00439 0.00389 2.08595 D1 1.11803 0.00277 0.00203 0.19766 0.19964 1.31768 D2 -3.06269 0.00279 0.00504 0.19663 0.20167 -2.86102 D3 -1.02532 0.00037 0.00167 0.17023 0.17191 -0.85341 D4 -3.08194 0.00232 0.00379 0.19771 0.20146 -2.88048 D5 -0.97948 0.00233 0.00680 0.19668 0.20349 -0.77599 D6 1.05790 -0.00008 0.00342 0.17028 0.17372 1.23162 D7 -1.03739 0.00094 -0.00057 0.18473 0.18415 -0.85325 D8 1.06506 0.00095 0.00244 0.18371 0.18618 1.25124 D9 3.10244 -0.00146 -0.00093 0.15730 0.15641 -3.02434 D10 1.57602 -0.00045 0.00484 -0.01302 -0.00826 1.56776 D11 -1.56427 -0.00109 0.00705 -0.04773 -0.04057 -1.60484 D12 -0.49946 -0.00019 0.00560 -0.01362 -0.00804 -0.50750 D13 2.64345 -0.00083 0.00781 -0.04832 -0.04036 2.60309 D14 -2.56222 0.00097 0.00623 -0.00290 0.00316 -2.55905 D15 0.58069 0.00033 0.00845 -0.03760 -0.02915 0.55154 D16 -0.51639 -0.00016 0.00483 0.07933 0.08419 -0.43220 D17 2.64172 -0.00005 0.00681 0.07688 0.08370 2.72542 D18 -2.62130 -0.00034 0.00292 0.08282 0.08585 -2.53546 D19 0.53681 -0.00023 0.00491 0.08037 0.08536 0.62217 D20 1.62814 0.00155 0.00598 0.09906 0.10493 1.73307 D21 -1.49693 0.00166 0.00796 0.09661 0.10444 -1.39249 D22 -3.12236 -0.00003 0.00272 -0.00765 -0.00491 -3.12728 D23 0.00766 0.00002 0.00193 0.00133 0.00329 0.01094 D24 0.00213 -0.00015 0.00064 -0.00514 -0.00452 -0.00239 D25 3.13215 -0.00011 -0.00014 0.00384 0.00368 3.13583 D26 -3.13456 -0.00024 0.00215 -0.01589 -0.01387 3.13476 D27 0.00571 0.00041 -0.00005 0.01921 0.01929 0.02500 D28 0.01164 -0.00032 0.00307 -0.01940 -0.01646 -0.00482 D29 -3.13128 0.00033 0.00088 0.01570 0.01670 -3.11458 Item Value Threshold Converged? Maximum Force 0.004425 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.510717 0.001800 NO RMS Displacement 0.155544 0.001200 NO Predicted change in Energy=-2.228289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238498 0.803102 -0.919705 2 6 0 -1.266345 1.073350 -1.157781 3 6 0 -2.223369 0.400365 -0.195537 4 6 0 -2.016480 -0.697725 0.508843 5 6 0 1.127149 -0.844202 -2.580503 6 6 0 0.684916 -0.574131 -1.366029 7 1 0 0.791244 1.539996 -1.491582 8 1 0 -1.422099 2.144157 -1.082057 9 1 0 -3.176780 0.894985 -0.112784 10 1 0 -2.781342 -1.088873 1.152626 11 1 0 1.441571 -1.830889 -2.861888 12 1 0 0.657437 -1.353606 -0.627267 13 1 0 -1.518683 0.797265 -2.177426 14 1 0 0.470545 0.963718 0.126644 15 1 0 1.193494 -0.087096 -3.340658 16 1 0 -1.097778 -1.249772 0.477253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547342 0.000000 3 C 2.597576 1.514832 0.000000 4 C 3.062378 2.545004 1.320892 0.000000 5 C 2.502312 3.380823 4.296857 4.409980 0.000000 6 C 1.515013 2.562222 3.282958 3.290587 1.320400 7 H 1.084244 2.136084 3.473669 4.110038 2.642533 8 H 2.140647 1.084722 2.113944 3.310672 4.204082 9 H 3.510510 2.184855 1.077260 2.066263 5.257206 10 H 4.122324 3.508333 2.084876 1.073530 5.410399 11 H 3.486742 4.321041 5.051703 4.960243 1.073121 12 H 2.216398 3.142053 3.400272 2.978382 2.072499 13 H 2.160922 1.086082 2.140560 3.114296 3.139636 14 H 1.083739 2.162997 2.770981 3.015255 3.320896 15 H 2.750543 3.487463 4.669514 5.049304 1.074918 16 H 2.819825 2.845812 2.107736 1.072272 3.803244 6 7 8 9 10 6 C 0.000000 7 H 2.120520 0.000000 8 H 3.450978 2.330582 0.000000 9 H 4.317594 4.249980 2.361953 0.000000 10 H 4.315498 5.163929 4.158586 2.386070 0.000000 11 H 2.095128 3.696421 5.212427 6.026369 5.873662 12 H 1.074293 3.022893 4.094589 4.474603 3.881147 13 H 2.719364 2.521467 1.738759 2.649826 4.030021 14 H 2.153836 1.747456 2.537026 3.655821 3.980017 15 H 2.096429 2.495659 4.113527 5.521136 6.082145 16 H 2.651826 3.902246 3.749052 3.044729 1.821099 11 12 13 14 15 11 H 0.000000 12 H 2.415822 0.000000 13 H 4.017311 3.429977 0.000000 14 H 4.205240 2.444034 3.048521 0.000000 15 H 1.825261 3.042022 3.080764 3.694462 0.000000 16 H 4.235075 2.076422 3.378586 2.735343 4.601977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504150 -0.682983 0.721358 2 6 0 0.615478 -1.070264 -0.273989 3 6 0 1.827464 -0.161848 -0.298150 4 6 0 1.886676 1.110151 0.052946 5 6 0 -2.431502 0.381793 -0.467393 6 6 0 -1.339118 0.496109 0.265467 7 1 0 -1.157539 -1.542633 0.819691 8 1 0 0.955769 -2.066289 -0.011768 9 1 0 2.721920 -0.639240 -0.662205 10 1 0 2.807363 1.657333 -0.020503 11 1 0 -3.003449 1.238538 -0.768148 12 1 0 -1.020441 1.468579 0.592350 13 1 0 0.192755 -1.142508 -1.271816 14 1 0 -0.068356 -0.493606 1.695375 15 1 0 -2.797276 -0.574862 -0.793690 16 1 0 1.040164 1.656944 0.419280 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6045855 2.1163810 1.8236568 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 219.9417620995 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) = -231.685183154 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 0.000739149 -0.000378304 -0.004164421 2 6 0.000204152 0.001178083 0.003755189 3 6 0.000219985 -0.005178560 0.000615257 4 6 -0.000922956 0.005583709 -0.001832098 5 6 -0.002196513 0.000643082 0.005137507 6 6 0.005412516 -0.000129176 -0.003055496 7 1 0.000908409 0.000454225 0.000126497 8 1 -0.000817787 0.001274366 0.000227774 9 1 -0.000448092 -0.001503864 -0.000000682 10 1 0.000262563 -0.000243765 0.000261364 11 1 -0.000378801 -0.000156848 -0.000180524 12 1 -0.000365561 -0.000659374 -0.001891922 13 1 -0.000144493 -0.001007263 0.000236643 14 1 -0.000561829 -0.001176195 0.000166086 15 1 0.000169360 0.000072373 -0.000068739 16 1 -0.002080102 0.001227511 0.000667565 ------------------------------------------------------------------- Cartesian Forces: Max 0.005583709 RMS 0.001968552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006529901 RMS 0.001787802 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=-2.70961011D-03 EMin= 1.12577009D-03 Quartic linear search produced a step of 0.25944. Iteration 1 RMS(Cart)= 0.19126144 RMS(Int)= 0.02304713 Iteration 2 RMS(Cart)= 0.04004036 RMS(Int)= 0.00079332 Iteration 3 RMS(Cart)= 0.00121467 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 2.92405 0.00325 -0.00400 0.00276 -0.00124 2.92282 R2 2.86296 0.00100 -0.00418 -0.00752 -0.01170 2.85126 R3 2.04892 0.00071 0.00117 0.00552 0.00669 2.05562 R4 2.04797 -0.00013 0.00027 0.00164 0.00191 2.04988 R5 2.86262 0.00174 -0.00666 -0.01052 -0.01718 2.84543 R6 2.04983 0.00139 0.00049 0.00594 0.00643 2.05626 R7 2.05240 0.00007 0.00087 0.00355 0.00442 2.05682 R8 2.49613 -0.00637 0.00303 -0.00896 -0.00593 2.49019 R9 2.03573 -0.00029 0.00089 0.00177 0.00267 2.03840 R10 2.02868 0.00006 0.00029 0.00108 0.00137 2.03005 R11 2.02630 -0.00243 0.00310 0.00025 0.00336 2.02966 R12 2.49519 -0.00542 0.00165 -0.00999 -0.00833 2.48686 R13 2.02790 0.00008 0.00023 0.00098 0.00122 2.02912 R14 2.03130 0.00011 0.00079 0.00232 0.00311 2.03441 R15 2.03012 -0.00081 0.00168 0.00171 0.00340 2.03352 A1 1.98233 0.00250 -0.00811 -0.00704 -0.01509 1.96724 A2 1.87124 0.00014 0.00225 0.01324 0.01555 1.88678 A3 1.90806 -0.00118 0.00357 -0.00442 -0.00081 1.90725 A4 1.88833 -0.00149 0.00305 0.00429 0.00740 1.89573 A5 1.93486 -0.00051 0.00539 0.00228 0.00765 1.94251 A6 1.87482 0.00047 -0.00641 -0.00801 -0.01444 1.86038 A7 2.02538 0.00653 -0.00912 0.00800 -0.00113 2.02425 A8 1.87687 -0.00010 0.00201 0.01787 0.01987 1.89674 A9 1.90287 -0.00305 0.00422 -0.01435 -0.01002 1.89285 A10 1.87917 -0.00311 0.00384 0.00111 0.00482 1.88399 A11 1.91414 -0.00162 0.00775 -0.00084 0.00694 1.92109 A12 1.85784 0.00102 -0.00933 -0.01302 -0.02230 1.83555 A13 2.22573 0.00365 -0.00332 0.01158 0.00811 2.23385 A14 1.98663 -0.00064 0.00005 -0.00410 -0.00420 1.98243 A15 2.07072 -0.00301 0.00327 -0.00704 -0.00391 2.06680 A16 2.10726 0.00028 0.00324 0.00930 0.01245 2.11970 A17 2.14896 0.00027 0.00309 0.00890 0.01190 2.16085 A18 2.02697 -0.00055 -0.00632 -0.01813 -0.02454 2.00243 A19 2.12630 0.00001 0.00250 0.00641 0.00890 2.13520 A20 2.12592 0.00005 0.00346 0.00854 0.01200 2.13792 A21 2.03096 -0.00006 -0.00596 -0.01495 -0.02091 2.01005 A22 2.15987 -0.00033 0.00509 0.01249 0.01729 2.17717 A23 2.03695 0.00178 -0.00621 -0.00561 -0.01210 2.02485 A24 2.08595 -0.00143 0.00101 -0.00555 -0.00483 2.08112 D1 1.31768 0.00092 0.05180 0.08708 0.13887 1.45655 D2 -2.86102 0.00111 0.05232 0.10724 0.15964 -2.70137 D3 -0.85341 0.00071 0.04460 0.09408 0.13868 -0.71474 D4 -2.88048 0.00066 0.05227 0.09714 0.14936 -2.73112 D5 -0.77599 0.00085 0.05279 0.11730 0.17013 -0.60586 D6 1.23162 0.00045 0.04507 0.10413 0.14917 1.38078 D7 -0.85325 0.00068 0.04778 0.09259 0.14032 -0.71292 D8 1.25124 0.00087 0.04830 0.11275 0.16110 1.41234 D9 -3.02434 0.00047 0.04058 0.09959 0.14013 -2.88420 D10 1.56776 -0.00001 -0.00214 0.04721 0.04509 1.61285 D11 -1.60484 0.00076 -0.01053 0.09734 0.08682 -1.51801 D12 -0.50750 -0.00071 -0.00209 0.03204 0.02998 -0.47751 D13 2.60309 0.00006 -0.01047 0.08217 0.07172 2.67481 D14 -2.55905 -0.00010 0.00082 0.03788 0.03867 -2.52038 D15 0.55154 0.00067 -0.00756 0.08801 0.08041 0.63194 D16 -0.43220 0.00207 0.02184 0.26602 0.28788 -0.14432 D17 2.72542 0.00163 0.02172 0.23368 0.25541 2.98084 D18 -2.53546 0.00025 0.02227 0.23681 0.25910 -2.27635 D19 0.62217 -0.00019 0.02215 0.20448 0.22664 0.84881 D20 1.73307 0.00159 0.02722 0.25206 0.27925 2.01232 D21 -1.39249 0.00115 0.02710 0.21973 0.24679 -1.14570 D22 -3.12728 -0.00038 -0.00128 -0.02326 -0.02453 3.13138 D23 0.01094 0.00013 0.00085 0.00058 0.00143 0.01238 D24 -0.00239 0.00011 -0.00117 0.01048 0.00930 0.00691 D25 3.13583 0.00061 0.00095 0.03431 0.03527 -3.11209 D26 3.13476 0.00080 -0.00360 0.03932 0.03572 -3.11270 D27 0.02500 -0.00004 0.00500 -0.01215 -0.00716 0.01784 D28 -0.00482 0.00055 -0.00427 0.03119 0.02692 0.02210 D29 -3.11458 -0.00029 0.00433 -0.02028 -0.01596 -3.13054 Item Value Threshold Converged? Maximum Force 0.006530 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.841769 0.001800 NO RMS Displacement 0.221845 0.001200 NO Predicted change in Energy=-2.355462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222887 0.690566 -0.893482 2 6 0 -1.267509 0.999633 -1.168145 3 6 0 -2.257066 0.364711 -0.227455 4 6 0 -2.025889 -0.536374 0.705859 5 6 0 1.201930 -0.757015 -2.687220 6 6 0 0.665965 -0.621223 -1.493013 7 1 0 0.819452 1.489900 -1.327598 8 1 0 -1.412625 2.077362 -1.129999 9 1 0 -3.265403 0.726673 -0.353048 10 1 0 -2.815746 -0.913711 1.328567 11 1 0 1.479933 -1.714208 -3.086553 12 1 0 0.512784 -1.494534 -0.883229 13 1 0 -1.494265 0.717883 -2.194722 14 1 0 0.402658 0.715680 0.175974 15 1 0 1.387731 0.081391 -3.336484 16 1 0 -1.052859 -0.936090 0.922699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546687 0.000000 3 C 2.588424 1.505738 0.000000 4 C 3.019979 2.538967 1.317753 0.000000 5 C 2.504299 3.389916 4.390144 4.688335 0.000000 6 C 1.508823 2.543823 3.334338 3.476826 1.315989 7 H 1.087787 2.149696 3.455623 4.041869 2.653956 8 H 2.157323 1.088124 2.112070 3.252397 4.158669 9 H 3.530091 2.174965 1.078673 2.062273 5.254213 10 H 4.092005 3.505923 2.089903 1.074254 5.682677 11 H 3.488934 4.312037 5.144075 5.297213 1.073765 12 H 2.204271 3.077579 3.399839 3.144541 2.067182 13 H 2.154665 1.088422 2.139330 3.204552 3.112450 14 H 1.084751 2.162578 2.712944 2.783210 3.317461 15 H 2.774205 3.548967 4.799050 5.326817 1.076564 16 H 2.751736 2.857398 2.113067 1.074048 4.260006 6 7 8 9 10 6 C 0.000000 7 H 2.123148 0.000000 8 H 3.425592 2.316533 0.000000 9 H 4.309524 4.268291 2.420909 0.000000 10 H 4.491011 5.103648 4.118230 2.391837 0.000000 11 H 2.096790 3.714359 5.154706 5.995679 6.211839 12 H 1.076091 3.032879 4.065285 4.414698 4.038380 13 H 2.636701 2.588667 1.728723 2.555146 4.101461 14 H 2.154567 1.741799 2.618205 3.706030 3.787019 15 H 2.100714 2.518424 4.085887 5.564975 6.357842 16 H 2.981469 3.801948 3.663863 3.047567 1.809144 11 12 13 14 15 11 H 0.000000 12 H 2.416251 0.000000 13 H 3.944145 3.262368 0.000000 14 H 4.208202 2.453383 3.036201 0.000000 15 H 1.815253 3.044262 3.164592 3.702709 0.000000 16 H 4.805684 2.454481 3.556512 2.324752 5.013221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481558 -0.455876 0.789787 2 6 0 0.566704 -1.051631 -0.178957 3 6 0 1.817388 -0.237480 -0.379440 4 6 0 2.067456 0.983713 0.047910 5 6 0 -2.542351 0.275765 -0.430598 6 6 0 -1.382023 0.555172 0.123836 7 1 0 -1.094554 -1.271216 1.167593 8 1 0 0.860786 -2.033366 0.186728 9 1 0 2.585228 -0.755065 -0.932669 10 1 0 3.007354 1.465082 -0.149317 11 1 0 -3.140880 1.022470 -0.917597 12 1 0 -1.021593 1.568954 0.106242 13 1 0 0.084311 -1.237257 -1.136820 14 1 0 0.026090 -0.027006 1.647138 15 1 0 -2.957266 -0.717623 -0.434373 16 1 0 1.376824 1.567053 0.627842 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3158992 1.9633640 1.7617777 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 219.2371418471 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 0.004279565 0.006816512 -0.003067976 2 6 0.002463010 0.004281225 -0.002974753 3 6 -0.004456974 -0.002598494 0.001674115 4 6 0.000976183 0.000739968 0.001927476 5 6 0.000906477 0.001430227 -0.003056588 6 6 0.000463372 -0.005208186 0.004068370 7 1 -0.001473509 -0.001376656 -0.000195843 8 1 0.000138997 -0.000197244 0.002537463 9 1 0.000296797 -0.002215842 -0.000424013 10 1 -0.000810222 0.001006679 -0.001214581 11 1 -0.000401805 -0.000602642 0.001766645 12 1 -0.001081318 -0.000406816 -0.001560193 13 1 -0.001050284 -0.001828642 0.002239422 14 1 0.000340313 -0.001473734 -0.000915337 15 1 -0.000592982 0.000617915 0.001879993 16 1 0.000002381 0.001015731 -0.002684200 ------------------------------------------------------------------- Cartesian Forces: Max 0.006816512 RMS 0.002280371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003255593 RMS 0.001379618 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 0.21064 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 1.38132 RFO step: Lambda=-1.35197728D-03 EMin= 2.05507773D-03 Quartic linear search produced a step of -0.03892. Iteration 1 RMS(Cart)= 0.06865384 RMS(Int)= 0.00208969 Iteration 2 RMS(Cart)= 0.00276670 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 2.92282 0.00220 0.00005 0.01080 0.01085 2.93366 R2 2.85126 0.00219 0.00046 0.00073 0.00119 2.85245 R3 2.05562 -0.00174 -0.00026 -0.00093 -0.00119 2.05443 R4 2.04988 -0.00088 -0.00007 0.00001 -0.00006 2.04982 R5 2.84543 0.00304 0.00067 0.00625 0.00692 2.85235 R6 2.05626 -0.00012 -0.00025 0.00243 0.00218 2.05843 R7 2.05682 -0.00142 -0.00017 -0.00033 -0.00051 2.05631 R8 2.49019 -0.00326 0.00023 -0.00858 -0.00835 2.48184 R9 2.03840 -0.00097 -0.00010 -0.00058 -0.00069 2.03771 R10 2.03005 -0.00046 -0.00005 -0.00020 -0.00025 2.02980 R11 2.02966 -0.00092 -0.00013 -0.00381 -0.00394 2.02572 R12 2.48686 -0.00072 0.00032 -0.00519 -0.00487 2.48199 R13 2.02912 -0.00022 -0.00005 0.00014 0.00009 2.02921 R14 2.03441 -0.00075 -0.00012 -0.00035 -0.00047 2.03394 R15 2.03352 -0.00040 -0.00013 -0.00048 -0.00061 2.03291 A1 1.96724 -0.00091 0.00059 0.00901 0.00955 1.97679 A2 1.88678 0.00041 -0.00061 0.00397 0.00329 1.89007 A3 1.90725 0.00055 0.00003 -0.00386 -0.00380 1.90345 A4 1.89573 0.00113 -0.00029 0.00623 0.00587 1.90159 A5 1.94251 -0.00143 -0.00030 -0.01552 -0.01580 1.92671 A6 1.86038 0.00038 0.00056 0.00037 0.00096 1.86134 A7 2.02425 0.00079 0.00004 0.02674 0.02681 2.05106 A8 1.89674 0.00000 -0.00077 0.00035 -0.00046 1.89628 A9 1.89285 0.00043 0.00039 -0.00549 -0.00494 1.88791 A10 1.88399 -0.00011 -0.00019 -0.00674 -0.00708 1.87690 A11 1.92109 -0.00237 -0.00027 -0.02299 -0.02323 1.89785 A12 1.83555 0.00135 0.00087 0.00680 0.00758 1.84312 A13 2.23385 -0.00280 -0.00032 0.01258 0.01209 2.24594 A14 1.98243 0.00235 0.00016 -0.00461 -0.00463 1.97780 A15 2.06680 0.00045 0.00015 -0.00749 -0.00751 2.05929 A16 2.11970 -0.00060 -0.00048 -0.00086 -0.00149 2.11821 A17 2.16085 -0.00224 -0.00046 -0.00223 -0.00284 2.15802 A18 2.00243 0.00285 0.00096 0.00367 0.00448 2.00691 A19 2.13520 -0.00125 -0.00035 -0.00221 -0.00258 2.13262 A20 2.13792 -0.00131 -0.00047 -0.00165 -0.00214 2.13578 A21 2.01005 0.00256 0.00081 0.00393 0.00472 2.01476 A22 2.17717 -0.00290 -0.00067 -0.00349 -0.00416 2.17301 A23 2.02485 0.00239 0.00047 0.00428 0.00476 2.02961 A24 2.08112 0.00050 0.00019 -0.00082 -0.00063 2.08049 D1 1.45655 -0.00251 -0.00540 -0.03741 -0.04285 1.41370 D2 -2.70137 -0.00209 -0.00621 -0.02729 -0.03348 -2.73486 D3 -0.71474 -0.00028 -0.00540 -0.02196 -0.02738 -0.74212 D4 -2.73112 -0.00138 -0.00581 -0.02137 -0.02719 -2.75831 D5 -0.60586 -0.00097 -0.00662 -0.01125 -0.01783 -0.62368 D6 1.38078 0.00084 -0.00581 -0.00592 -0.01172 1.36906 D7 -0.71292 -0.00042 -0.00546 -0.02081 -0.02629 -0.73921 D8 1.41234 0.00000 -0.00627 -0.01069 -0.01693 1.39541 D9 -2.88420 0.00181 -0.00545 -0.00536 -0.01083 -2.89503 D10 1.61285 0.00109 -0.00175 0.13434 0.13261 1.74546 D11 -1.51801 0.00147 -0.00338 0.13812 0.13477 -1.38324 D12 -0.47751 0.00038 -0.00117 0.11951 0.11832 -0.35920 D13 2.67481 0.00075 -0.00279 0.12329 0.12047 2.79529 D14 -2.52038 0.00006 -0.00151 0.12422 0.12272 -2.39766 D15 0.63194 0.00043 -0.00313 0.12800 0.12488 0.75682 D16 -0.14432 0.00068 -0.01120 0.09170 0.08053 -0.06379 D17 2.98084 0.00114 -0.00994 0.12669 0.11682 3.09765 D18 -2.27635 0.00021 -0.01008 0.07807 0.06803 -2.20832 D19 0.84881 0.00067 -0.00882 0.11306 0.10432 0.95312 D20 2.01232 -0.00010 -0.01087 0.08566 0.07467 2.08699 D21 -1.14570 0.00036 -0.00960 0.12065 0.11095 -1.03475 D22 3.13138 0.00040 0.00095 0.02265 0.02359 -3.12822 D23 0.01238 -0.00061 -0.00006 -0.00990 -0.00998 0.00239 D24 0.00691 -0.00009 -0.00036 -0.01385 -0.01419 -0.00728 D25 -3.11209 -0.00110 -0.00137 -0.04640 -0.04775 3.12334 D26 -3.11270 -0.00004 -0.00139 -0.00366 -0.00506 -3.11775 D27 0.01784 -0.00042 0.00028 -0.00753 -0.00724 0.01060 D28 0.02210 0.00041 -0.00105 0.00972 0.00867 0.03077 D29 -3.13054 0.00004 0.00062 0.00586 0.00648 -3.12406 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.279341 0.001800 NO RMS Displacement 0.068429 0.001200 NO Predicted change in Energy=-7.759087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224745 0.688301 -0.935550 2 6 0 -1.280556 1.006441 -1.142642 3 6 0 -2.266321 0.357820 -0.201449 4 6 0 -2.037068 -0.511347 0.756069 5 6 0 1.256608 -0.759385 -2.693117 6 6 0 0.643784 -0.630473 -1.538611 7 1 0 0.807674 1.485514 -1.390030 8 1 0 -1.421433 2.084370 -1.073758 9 1 0 -3.286663 0.658366 -0.378434 10 1 0 -2.836463 -0.909428 1.352925 11 1 0 1.519031 -1.718920 -3.097468 12 1 0 0.403043 -1.511932 -0.970850 13 1 0 -1.546021 0.741252 -2.164054 14 1 0 0.447873 0.706463 0.125818 15 1 0 1.535552 0.088009 -3.295252 16 1 0 -1.061806 -0.884408 0.998551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552428 0.000000 3 C 2.617925 1.509399 0.000000 4 C 3.068636 2.545799 1.313335 0.000000 5 C 2.499915 3.458224 4.457307 4.775637 0.000000 6 C 1.509450 2.557218 3.351632 3.530823 1.313414 7 H 1.087156 2.156715 3.483370 4.084820 2.634226 8 H 2.162871 1.089276 2.110862 3.234969 4.228613 9 H 3.555455 2.174772 1.078309 2.053488 5.292361 10 H 4.142566 3.509880 2.084960 1.074122 5.757274 11 H 3.484792 4.368824 5.198910 5.380875 1.073813 12 H 2.207728 3.034176 3.348650 3.152390 2.064244 13 H 2.155838 1.088154 2.125481 3.215159 3.222817 14 H 1.084720 2.164819 2.755994 2.838170 3.278590 15 H 2.765278 3.661655 4.909039 5.434707 1.076314 16 H 2.805241 2.864938 2.105703 1.071965 4.361088 6 7 8 9 10 6 C 0.000000 7 H 2.127519 0.000000 8 H 3.442613 2.329716 0.000000 9 H 4.295990 4.297801 2.448683 0.000000 10 H 4.533312 5.151630 4.105354 2.378711 0.000000 11 H 2.093039 3.699969 5.216009 6.011599 6.279459 12 H 1.075769 3.053543 4.033943 4.321468 4.032040 13 H 2.658581 2.587068 1.734426 2.495023 4.093791 14 H 2.143852 1.741887 2.613793 3.768732 3.860539 15 H 2.096963 2.472387 4.202886 5.664530 6.458711 16 H 3.067689 3.849261 3.638330 3.037471 1.809866 11 12 13 14 15 11 H 0.000000 12 H 2.410555 0.000000 13 H 4.039586 3.209272 0.000000 14 H 4.173659 2.475069 3.036500 0.000000 15 H 1.817797 3.040598 3.347003 3.642698 0.000000 16 H 4.912688 2.533400 3.588775 2.360437 5.111616 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509070 -0.477939 0.754803 2 6 0 0.589069 -1.048230 -0.182689 3 6 0 1.837156 -0.222152 -0.378039 4 6 0 2.112707 0.972635 0.092498 5 6 0 -2.589792 0.296953 -0.393986 6 6 0 -1.392266 0.546243 0.084389 7 1 0 -1.125685 -1.304045 1.100118 8 1 0 0.896296 -2.023224 0.193504 9 1 0 2.571557 -0.700353 -1.006313 10 1 0 3.042443 1.461288 -0.132332 11 1 0 -3.178312 1.049876 -0.883704 12 1 0 -0.986890 1.538565 -0.006419 13 1 0 0.139743 -1.238127 -1.155378 14 1 0 -0.037994 -0.052869 1.634586 15 1 0 -3.050793 -0.672577 -0.316888 16 1 0 1.442814 1.536410 0.710970 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4766864 1.9102269 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 218.3934966188 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 0.000762385 0.003998170 0.001825224 2 6 0.002220976 0.003002283 -0.003913616 3 6 -0.003651639 -0.001210066 -0.003539142 4 6 0.001966864 -0.003630422 0.003535083 5 6 0.003603006 0.000748763 -0.005189799 6 6 -0.003066310 -0.002667443 0.004629102 7 1 -0.001775349 -0.001399571 -0.000551124 8 1 0.000878462 -0.000938555 0.001428940 9 1 0.000614489 0.000415312 0.000241875 10 1 -0.000464618 0.001141586 -0.000569113 11 1 -0.000425037 -0.000381653 0.001160920 12 1 -0.001542174 0.000154604 -0.000713720 13 1 -0.000253595 -0.000377033 0.001199454 14 1 0.000267356 -0.000374479 0.000125979 15 1 -0.001054385 0.000245195 0.001180601 16 1 0.001919568 0.001273309 -0.000850664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005189799 RMS 0.002096957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007125183 RMS 0.001780959 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=-6.62464088D-04 EMin= 1.82740883D-03 Quartic linear search produced a step of 0.21277. Iteration 1 RMS(Cart)= 0.07211259 RMS(Int)= 0.00236679 Iteration 2 RMS(Cart)= 0.00348289 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 2.93366 -0.00287 0.00231 -0.00296 -0.00065 2.93301 R2 2.85245 0.00054 0.00025 0.00285 0.00310 2.85555 R3 2.05443 -0.00175 -0.00025 -0.00518 -0.00543 2.04899 R4 2.04982 0.00017 -0.00001 0.00171 0.00170 2.05153 R5 2.85235 -0.00012 0.00147 0.00644 0.00791 2.86027 R6 2.05843 -0.00095 0.00046 -0.00188 -0.00142 2.05701 R7 2.05631 -0.00097 -0.00011 -0.00211 -0.00221 2.05410 R8 2.48184 0.00294 -0.00178 0.00131 -0.00047 2.48137 R9 2.03771 -0.00051 -0.00015 -0.00148 -0.00162 2.03609 R10 2.02980 -0.00039 -0.00005 -0.00103 -0.00109 2.02871 R11 2.02572 0.00111 -0.00084 -0.00093 -0.00177 2.02395 R12 2.48199 0.00343 -0.00104 0.00372 0.00269 2.48468 R13 2.02921 -0.00020 0.00002 -0.00047 -0.00045 2.02876 R14 2.03394 -0.00074 -0.00010 -0.00241 -0.00251 2.03143 R15 2.03291 -0.00016 -0.00013 -0.00193 -0.00206 2.03085 A1 1.97679 -0.00421 0.00203 0.00251 0.00452 1.98131 A2 1.89007 0.00092 0.00070 -0.01157 -0.01088 1.87919 A3 1.90345 0.00124 -0.00081 0.00679 0.00599 1.90944 A4 1.90159 0.00178 0.00125 -0.00629 -0.00507 1.89653 A5 1.92671 0.00057 -0.00336 0.00039 -0.00299 1.92371 A6 1.86134 -0.00004 0.00020 0.00827 0.00850 1.86984 A7 2.05106 -0.00713 0.00571 0.00004 0.00573 2.05679 A8 1.89628 0.00151 -0.00010 -0.01110 -0.01120 1.88508 A9 1.88791 0.00240 -0.00105 0.01076 0.00976 1.89768 A10 1.87690 0.00278 -0.00151 -0.00627 -0.00783 1.86907 A11 1.89785 0.00125 -0.00494 -0.00361 -0.00859 1.88927 A12 1.84312 -0.00022 0.00161 0.01150 0.01311 1.85623 A13 2.24594 -0.00573 0.00257 -0.00331 -0.00088 2.24506 A14 1.97780 0.00261 -0.00098 -0.00177 -0.00290 1.97490 A15 2.05929 0.00313 -0.00160 0.00566 0.00391 2.06320 A16 2.11821 -0.00024 -0.00032 -0.00584 -0.00621 2.11201 A17 2.15802 -0.00200 -0.00060 -0.00964 -0.01030 2.14772 A18 2.00691 0.00225 0.00095 0.01565 0.01655 2.02346 A19 2.13262 -0.00079 -0.00055 -0.00574 -0.00630 2.12632 A20 2.13578 -0.00100 -0.00046 -0.00784 -0.00830 2.12748 A21 2.01476 0.00179 0.00100 0.01361 0.01461 2.02937 A22 2.17301 -0.00150 -0.00088 -0.00905 -0.00995 2.16306 A23 2.02961 0.00052 0.00101 0.00571 0.00671 2.03632 A24 2.08049 0.00098 -0.00013 0.00345 0.00331 2.08380 D1 1.41370 -0.00144 -0.00912 0.01833 0.00922 1.42292 D2 -2.73486 -0.00164 -0.00712 0.00074 -0.00637 -2.74123 D3 -0.74212 0.00012 -0.00583 0.01411 0.00826 -0.73385 D4 -2.75831 -0.00126 -0.00579 0.00390 -0.00187 -2.76018 D5 -0.62368 -0.00146 -0.00379 -0.01370 -0.01746 -0.64114 D6 1.36906 0.00030 -0.00249 -0.00032 -0.00283 1.36623 D7 -0.73921 -0.00015 -0.00559 0.01105 0.00544 -0.73377 D8 1.39541 -0.00036 -0.00360 -0.00655 -0.01015 1.38527 D9 -2.89503 0.00141 -0.00230 0.00683 0.00448 -2.89055 D10 1.74546 0.00066 0.02822 0.09197 0.12020 1.86565 D11 -1.38324 0.00098 0.02868 0.08241 0.11109 -1.27215 D12 -0.35920 0.00100 0.02517 0.10943 0.13460 -0.22459 D13 2.79529 0.00131 0.02563 0.09987 0.12550 2.92079 D14 -2.39766 -0.00032 0.02611 0.10290 0.12901 -2.26865 D15 0.75682 -0.00001 0.02657 0.09334 0.11991 0.87673 D16 -0.06379 0.00072 0.01713 0.04207 0.05921 -0.00459 D17 3.09765 0.00006 0.02486 0.00631 0.03121 3.12887 D18 -2.20832 0.00149 0.01447 0.06202 0.07649 -2.13184 D19 0.95312 0.00083 0.02220 0.02625 0.04849 1.00161 D20 2.08699 -0.00030 0.01589 0.05360 0.06942 2.15641 D21 -1.03475 -0.00096 0.02361 0.01784 0.04142 -0.99333 D22 -3.12822 -0.00070 0.00502 -0.03101 -0.02603 3.12894 D23 0.00239 0.00019 -0.00212 -0.01115 -0.01331 -0.01091 D24 -0.00728 -0.00002 -0.00302 0.00610 0.00312 -0.00416 D25 3.12334 0.00087 -0.01016 0.02597 0.01584 3.13918 D26 -3.11775 0.00003 -0.00108 -0.01287 -0.01394 -3.13170 D27 0.01060 -0.00029 -0.00154 -0.00304 -0.00459 0.00601 D28 0.03077 -0.00015 0.00184 -0.01848 -0.01664 0.01414 D29 -3.12406 -0.00048 0.00138 -0.00866 -0.00728 -3.13134 Item Value Threshold Converged? Maximum Force 0.007125 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.265278 0.001800 NO RMS Displacement 0.071484 0.001200 NO Predicted change in Energy=-3.855731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206785 0.662747 -0.964230 2 6 0 -1.299556 0.992315 -1.141087 3 6 0 -2.281174 0.347518 -0.186304 4 6 0 -2.038833 -0.482519 0.801879 5 6 0 1.324117 -0.747261 -2.694521 6 6 0 0.614620 -0.649959 -1.591825 7 1 0 0.775037 1.460816 -1.428815 8 1 0 -1.421689 2.069788 -1.046110 9 1 0 -3.302629 0.637633 -0.368954 10 1 0 -2.835141 -0.860044 1.414962 11 1 0 1.587599 -1.698770 -3.116151 12 1 0 0.291579 -1.544701 -1.091805 13 1 0 -1.595443 0.739024 -2.155890 14 1 0 0.455146 0.666588 0.092593 15 1 0 1.675932 0.120818 -3.222023 16 1 0 -1.054373 -0.823349 1.050431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552082 0.000000 3 C 2.625734 1.513587 0.000000 4 C 3.077917 2.548878 1.313087 0.000000 5 C 2.496089 3.510405 4.526347 4.858429 0.000000 6 C 1.511093 2.562089 3.369877 3.577522 1.314835 7 H 1.084281 2.146210 3.481909 4.082942 2.603671 8 H 2.153694 1.088525 2.108126 3.210950 4.265264 9 H 3.559631 2.175843 1.077450 2.054938 5.360315 10 H 4.151236 3.510362 2.080659 1.073547 5.848076 11 H 3.480542 4.413443 5.266754 5.475512 1.073575 12 H 2.212756 2.995094 3.319561 3.185135 2.066578 13 H 2.161920 1.086982 2.121973 3.230659 3.320090 14 H 1.085620 2.169573 2.768941 2.836100 3.243776 15 H 2.747673 3.734076 4.992561 5.509562 1.074985 16 H 2.803187 2.856484 2.098925 1.071030 4.437079 6 7 8 9 10 6 C 0.000000 7 H 2.123130 0.000000 8 H 3.441132 2.311475 0.000000 9 H 4.300947 4.292820 2.459176 0.000000 10 H 4.581021 5.148480 4.079049 2.375697 0.000000 11 H 2.090517 3.672920 5.248135 6.076200 6.387102 12 H 1.074680 3.062751 4.000239 4.266548 4.065589 13 H 2.670547 2.582402 1.741475 2.473440 4.104248 14 H 2.143827 1.745798 2.605403 3.786125 3.860732 15 H 2.092373 2.413047 4.257738 5.761351 6.543202 16 H 3.130034 3.835468 3.591747 3.033773 1.818066 11 12 13 14 15 11 H 0.000000 12 H 2.408605 0.000000 13 H 4.122706 3.147782 0.000000 14 H 4.144080 2.513832 3.043984 0.000000 15 H 1.824805 3.037797 3.495813 3.574193 0.000000 16 H 5.010666 2.630800 3.607528 2.327233 5.157506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514277 -0.457373 0.726849 2 6 0 0.601851 -1.042709 -0.179020 3 6 0 1.855857 -0.218725 -0.377683 4 6 0 2.147802 0.962096 0.116916 5 6 0 -2.641735 0.289547 -0.343895 6 6 0 -1.403371 0.539569 0.020434 7 1 0 -1.125435 -1.283913 1.071789 8 1 0 0.910182 -1.998129 0.241682 9 1 0 2.584176 -0.701016 -1.008432 10 1 0 3.087890 1.434290 -0.097018 11 1 0 -3.240868 1.020842 -0.852631 12 1 0 -0.976062 1.503007 -0.189642 13 1 0 0.179461 -1.260756 -1.156553 14 1 0 -0.065170 -0.003476 1.604831 15 1 0 -3.112059 -0.656579 -0.145821 16 1 0 1.481126 1.511301 0.750179 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7488942 1.8636598 1.6776189 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 217.8851589915 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) = -231.688113535 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 -0.001158940 0.000446695 0.001362472 2 6 0.000434926 0.000965650 -0.000478048 3 6 -0.001309829 0.000977091 -0.003478516 4 6 0.001558486 -0.001817181 0.002165336 5 6 0.001476000 -0.000345427 -0.001835404 6 6 -0.002015693 -0.000107831 0.002674675 7 1 0.000380637 -0.000159840 -0.000122602 8 1 -0.000223266 -0.000444436 -0.000106290 9 1 -0.000068590 -0.000059819 -0.000163379 10 1 0.000244493 -0.000198902 -0.000045101 11 1 -0.000091606 0.000136193 -0.000055797 12 1 -0.001784036 -0.000057965 0.000183128 13 1 0.000896345 0.000619240 0.000113910 14 1 -0.000147698 0.000335482 -0.000391633 15 1 -0.000016169 -0.000092920 -0.000042033 16 1 0.001824942 -0.000196031 0.000219282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478516 RMS 0.001076064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009178984 RMS 0.001995360 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=-3.45289269D-04 EMin= 1.68469732D-03 Quartic linear search produced a step of 0.22014. Iteration 1 RMS(Cart)= 0.04147079 RMS(Int)= 0.00098583 Iteration 2 RMS(Cart)= 0.00135451 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 2.93301 -0.00309 -0.00014 -0.00349 -0.00363 2.92938 R2 2.85555 -0.00063 0.00068 -0.00234 -0.00166 2.85389 R3 2.04899 0.00013 -0.00120 0.00048 -0.00071 2.04828 R4 2.05153 -0.00041 0.00037 0.00069 0.00106 2.05259 R5 2.86027 -0.00173 0.00174 0.00097 0.00271 2.86297 R6 2.05701 -0.00042 -0.00031 0.00008 -0.00024 2.05678 R7 2.05410 -0.00049 -0.00049 -0.00043 -0.00092 2.05318 R8 2.48137 0.00383 -0.00010 0.00252 0.00241 2.48379 R9 2.03609 0.00008 -0.00036 0.00035 0.00000 2.03608 R10 2.02871 -0.00014 -0.00024 -0.00024 -0.00048 2.02823 R11 2.02395 0.00179 -0.00039 0.00010 -0.00029 2.02366 R12 2.48468 0.00238 0.00059 0.00097 0.00156 2.48624 R13 2.02876 -0.00012 -0.00010 -0.00018 -0.00028 2.02849 R14 2.03143 -0.00006 -0.00055 -0.00047 -0.00102 2.03041 R15 2.03085 0.00067 -0.00045 0.00007 -0.00039 2.03047 A1 1.98131 -0.00555 0.00099 0.00078 0.00177 1.98308 A2 1.87919 0.00235 -0.00240 0.00291 0.00052 1.87970 A3 1.90944 0.00095 0.00132 -0.00136 -0.00005 1.90939 A4 1.89653 0.00196 -0.00112 -0.00357 -0.00468 1.89184 A5 1.92371 0.00133 -0.00066 0.00173 0.00107 1.92478 A6 1.86984 -0.00079 0.00187 -0.00057 0.00130 1.87115 A7 2.05679 -0.00918 0.00126 -0.00187 -0.00062 2.05617 A8 1.88508 0.00301 -0.00246 0.00133 -0.00114 1.88394 A9 1.89768 0.00177 0.00215 -0.00202 0.00013 1.89780 A10 1.86907 0.00318 -0.00172 -0.00184 -0.00357 1.86550 A11 1.88927 0.00305 -0.00189 0.00732 0.00542 1.89469 A12 1.85623 -0.00123 0.00288 -0.00322 -0.00033 1.85590 A13 2.24506 -0.00577 -0.00019 0.00115 0.00092 2.24598 A14 1.97490 0.00282 -0.00064 -0.00362 -0.00429 1.97061 A15 2.06320 0.00295 0.00086 0.00255 0.00338 2.06659 A16 2.11201 0.00061 -0.00137 -0.00016 -0.00154 2.11047 A17 2.14772 -0.00073 -0.00227 -0.00038 -0.00266 2.14506 A18 2.02346 0.00012 0.00364 0.00056 0.00419 2.02765 A19 2.12632 0.00003 -0.00139 -0.00002 -0.00141 2.12491 A20 2.12748 0.00006 -0.00183 -0.00060 -0.00244 2.12504 A21 2.02937 -0.00009 0.00322 0.00065 0.00386 2.03323 A22 2.16306 0.00084 -0.00219 0.00305 0.00085 2.16391 A23 2.03632 -0.00134 0.00148 -0.00489 -0.00342 2.03290 A24 2.08380 0.00050 0.00073 0.00180 0.00252 2.08632 D1 1.42292 -0.00181 0.00203 -0.01697 -0.01494 1.40798 D2 -2.74123 -0.00158 -0.00140 -0.01965 -0.02105 -2.76227 D3 -0.73385 -0.00053 0.00182 -0.02378 -0.02197 -0.75582 D4 -2.76018 -0.00118 -0.00041 -0.01895 -0.01936 -2.77954 D5 -0.64114 -0.00095 -0.00384 -0.02163 -0.02547 -0.66661 D6 1.36623 0.00010 -0.00062 -0.02576 -0.02639 1.33984 D7 -0.73377 -0.00032 0.00120 -0.01875 -0.01756 -0.75133 D8 1.38527 -0.00009 -0.00223 -0.02143 -0.02367 1.36160 D9 -2.89055 0.00096 0.00099 -0.02556 -0.02458 -2.91513 D10 1.86565 0.00105 0.02646 0.05389 0.08036 1.94601 D11 -1.27215 0.00154 0.02446 0.06369 0.08814 -1.18401 D12 -0.22459 0.00026 0.02963 0.05219 0.08183 -0.14277 D13 2.92079 0.00075 0.02763 0.06199 0.08961 3.01040 D14 -2.26865 -0.00070 0.02840 0.05399 0.08239 -2.18626 D15 0.87673 -0.00021 0.02640 0.06379 0.09018 0.96691 D16 -0.00459 0.00083 0.01303 0.01594 0.02898 0.02439 D17 3.12887 0.00088 0.00687 0.02710 0.03397 -3.12035 D18 -2.13184 0.00060 0.01684 0.01697 0.03380 -2.09803 D19 1.00161 0.00065 0.01067 0.02813 0.03880 1.04041 D20 2.15641 -0.00105 0.01528 0.01806 0.03334 2.18975 D21 -0.99333 -0.00100 0.00912 0.02922 0.03834 -0.95499 D22 3.12894 0.00016 -0.00573 0.01001 0.00428 3.13322 D23 -0.01091 0.00018 -0.00293 0.00344 0.00051 -0.01040 D24 -0.00416 0.00011 0.00069 -0.00161 -0.00092 -0.00508 D25 3.13918 0.00013 0.00349 -0.00818 -0.00469 3.13449 D26 -3.13170 0.00035 -0.00307 0.00706 0.00399 -3.12770 D27 0.00601 -0.00016 -0.00101 -0.00301 -0.00403 0.00198 D28 0.01414 0.00022 -0.00366 -0.00011 -0.00377 0.01037 D29 -3.13134 -0.00028 -0.00160 -0.01018 -0.01179 3.14005 Item Value Threshold Converged? Maximum Force 0.009179 0.000450 NO RMS Force 0.001995 0.000300 NO Maximum Displacement 0.170091 0.001800 NO RMS Displacement 0.041432 0.001200 NO Predicted change in Energy=-1.959966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194780 0.663595 -0.984454 2 6 0 -1.311207 0.997656 -1.137447 3 6 0 -2.281888 0.341451 -0.176998 4 6 0 -2.025652 -0.479392 0.817042 5 6 0 1.355772 -0.754228 -2.679964 6 6 0 0.590239 -0.650474 -1.614996 7 1 0 0.758391 1.456038 -1.463229 8 1 0 -1.429568 2.073299 -1.020838 9 1 0 -3.307357 0.612050 -0.366955 10 1 0 -2.816907 -0.868280 1.429117 11 1 0 1.604404 -1.707536 -3.106151 12 1 0 0.201571 -1.539485 -1.153374 13 1 0 -1.618937 0.764684 -2.153072 14 1 0 0.460827 0.671069 0.068615 15 1 0 1.762293 0.110889 -3.170623 16 1 0 -1.034785 -0.800693 1.065478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550161 0.000000 3 C 2.624814 1.515021 0.000000 4 C 3.079306 2.551886 1.314364 0.000000 5 C 2.496573 3.544183 4.549497 4.872229 0.000000 6 C 1.510214 2.561226 3.361676 3.575886 1.315661 7 H 1.083904 2.144641 3.484249 4.086125 2.592794 8 H 2.151068 1.088400 2.106612 3.201460 4.301828 9 H 3.556533 2.174158 1.077448 2.058121 5.381590 10 H 4.152376 3.512278 2.080696 1.073291 5.857372 11 H 3.480072 4.437865 5.280299 5.484258 1.073429 12 H 2.209557 2.953953 3.264782 3.157033 2.068644 13 H 2.159967 1.086494 2.126853 3.245723 3.381361 14 H 1.086183 2.168260 2.773348 2.840120 3.222900 15 H 2.746255 3.790326 5.036899 5.531585 1.074445 16 H 2.803247 2.857157 2.098453 1.070875 4.443563 6 7 8 9 10 6 C 0.000000 7 H 2.118655 0.000000 8 H 3.442612 2.316007 0.000000 9 H 4.282853 4.294699 2.467570 0.000000 10 H 4.574134 5.152754 4.071839 2.378611 0.000000 11 H 2.090324 3.663759 5.277142 6.083509 6.389131 12 H 1.074476 3.062550 3.966156 4.190482 4.028769 13 H 2.678181 2.570125 1.740772 2.462575 4.115068 14 H 2.144241 1.746788 2.593598 3.793734 3.868346 15 H 2.091258 2.394251 4.319793 5.814901 6.563951 16 H 3.138185 3.834406 3.573290 3.035176 1.820099 11 12 13 14 15 11 H 0.000000 12 H 2.410295 0.000000 13 H 4.172548 3.102071 0.000000 14 H 4.128520 2.539099 3.044680 0.000000 15 H 1.826405 3.037908 3.591041 3.535574 0.000000 16 H 5.018981 2.645315 3.626390 2.323074 5.157439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516661 -0.471680 0.704687 2 6 0 0.614722 -1.046720 -0.185426 3 6 0 1.861103 -0.206536 -0.374935 4 6 0 2.146021 0.968466 0.140570 5 6 0 -2.659203 0.304519 -0.315072 6 6 0 -1.399242 0.525596 -0.007519 7 1 0 -1.132725 -1.301421 1.031555 8 1 0 0.934042 -1.992779 0.247727 9 1 0 2.585623 -0.671259 -1.023009 10 1 0 3.079380 1.453096 -0.073741 11 1 0 -3.250621 1.035037 -0.833548 12 1 0 -0.944209 1.460675 -0.277835 13 1 0 0.204019 -1.281589 -1.163500 14 1 0 -0.083369 -0.023250 1.594048 15 1 0 -3.149288 -0.617903 -0.063304 16 1 0 1.476702 1.497531 0.787774 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7948413 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 217.7946212701 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 -0.000229562 0.000603996 0.001376806 2 6 0.000435664 0.001239552 0.000754193 3 6 -0.000993379 -0.000303693 -0.004167713 4 6 0.001211879 -0.000441452 0.000190194 5 6 -0.000008101 -0.000394506 -0.000590611 6 6 -0.002503403 -0.000463961 0.001678621 7 1 0.000576349 0.000475719 0.000297634 8 1 -0.000175568 -0.000149739 -0.000384518 9 1 -0.000193953 -0.000141590 0.000507016 10 1 0.000370042 -0.000192495 0.000326480 11 1 0.000262253 0.000208797 -0.000137787 12 1 -0.001200462 -0.000379296 0.000342334 13 1 0.000340993 0.000135230 0.000140866 14 1 -0.000165653 0.000202025 -0.000608639 15 1 0.000501935 -0.000065074 -0.000289927 16 1 0.001770967 -0.000333511 0.000565053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004167713 RMS 0.000939177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009024214 RMS 0.001993639 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 7.0912D-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=-5.82788347D-04 EMin= 1.50063157D-03 Quartic linear search produced a step of 1.38709. Iteration 1 RMS(Cart)= 0.08498092 RMS(Int)= 0.00349542 Iteration 2 RMS(Cart)= 0.00523921 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 2.92938 -0.00252 -0.00503 -0.00420 -0.00923 2.92015 R2 2.85389 -0.00024 -0.00230 0.00229 -0.00001 2.85388 R3 2.04828 0.00052 -0.00099 -0.00037 -0.00136 2.04692 R4 2.05259 -0.00063 0.00147 -0.00026 0.00121 2.05380 R5 2.86297 -0.00241 0.00376 0.00187 0.00563 2.86860 R6 2.05678 -0.00017 -0.00033 -0.00034 -0.00066 2.05612 R7 2.05318 -0.00026 -0.00128 -0.00172 -0.00300 2.05018 R8 2.48379 0.00208 0.00335 0.00004 0.00339 2.48718 R9 2.03608 0.00006 0.00000 -0.00077 -0.00077 2.03531 R10 2.02823 -0.00002 -0.00067 -0.00057 -0.00124 2.02698 R11 2.02366 0.00187 -0.00041 0.00023 -0.00017 2.02349 R12 2.48624 0.00128 0.00216 0.00093 0.00309 2.48933 R13 2.02849 -0.00007 -0.00038 -0.00053 -0.00091 2.02758 R14 2.03041 0.00027 -0.00141 -0.00061 -0.00202 2.02839 R15 2.03047 0.00090 -0.00054 0.00020 -0.00033 2.03013 A1 1.98308 -0.00620 0.00246 -0.00675 -0.00430 1.97877 A2 1.87970 0.00232 0.00072 0.00429 0.00501 1.88471 A3 1.90939 0.00129 -0.00007 0.00013 0.00005 1.90944 A4 1.89184 0.00256 -0.00649 0.00539 -0.00109 1.89075 A5 1.92478 0.00134 0.00148 -0.00329 -0.00182 1.92296 A6 1.87115 -0.00102 0.00181 0.00090 0.00270 1.87384 A7 2.05617 -0.00902 -0.00086 -0.00946 -0.01034 2.04583 A8 1.88394 0.00283 -0.00158 0.00347 0.00185 1.88579 A9 1.89780 0.00217 0.00017 0.00306 0.00322 1.90102 A10 1.86550 0.00340 -0.00495 0.00449 -0.00048 1.86503 A11 1.89469 0.00243 0.00752 -0.00447 0.00305 1.89774 A12 1.85590 -0.00121 -0.00045 0.00435 0.00389 1.85980 A13 2.24598 -0.00609 0.00128 -0.00962 -0.00840 2.23759 A14 1.97061 0.00358 -0.00595 0.00715 0.00114 1.97175 A15 2.06659 0.00251 0.00469 0.00239 0.00703 2.07361 A16 2.11047 0.00073 -0.00213 -0.00216 -0.00430 2.10617 A17 2.14506 -0.00041 -0.00369 -0.00408 -0.00778 2.13728 A18 2.02765 -0.00032 0.00582 0.00626 0.01206 2.03972 A19 2.12491 0.00014 -0.00196 -0.00280 -0.00478 2.12013 A20 2.12504 0.00039 -0.00339 -0.00224 -0.00564 2.11940 A21 2.03323 -0.00054 0.00535 0.00509 0.01043 2.04365 A22 2.16391 0.00082 0.00118 -0.00165 -0.00051 2.16340 A23 2.03290 -0.00101 -0.00474 0.00070 -0.00408 2.02882 A24 2.08632 0.00019 0.00350 0.00119 0.00465 2.09097 D1 1.40798 -0.00220 -0.02072 -0.04115 -0.06187 1.34611 D2 -2.76227 -0.00167 -0.02920 -0.03896 -0.06815 -2.83043 D3 -0.75582 -0.00049 -0.03047 -0.03046 -0.06092 -0.81674 D4 -2.77954 -0.00124 -0.02686 -0.03561 -0.06248 -2.84202 D5 -0.66661 -0.00071 -0.03533 -0.03342 -0.06876 -0.73537 D6 1.33984 0.00047 -0.03660 -0.02492 -0.06152 1.27832 D7 -0.75133 -0.00049 -0.02435 -0.03213 -0.05648 -0.80781 D8 1.36160 0.00004 -0.03283 -0.02993 -0.06276 1.29884 D9 -2.91513 0.00122 -0.03410 -0.02143 -0.05553 -2.97066 D10 1.94601 0.00106 0.11146 0.05250 0.16395 2.10996 D11 -1.18401 0.00127 0.12226 0.02784 0.15010 -1.03391 D12 -0.14277 0.00028 0.11350 0.04762 0.16111 0.01834 D13 3.01040 0.00049 0.12430 0.02296 0.14726 -3.12552 D14 -2.18626 -0.00074 0.11429 0.04523 0.15952 -2.02674 D15 0.96691 -0.00053 0.12509 0.02057 0.14567 1.11258 D16 0.02439 0.00089 0.04019 0.02932 0.06951 0.09391 D17 -3.12035 0.00071 0.04713 0.00178 0.04892 -3.07143 D18 -2.09803 0.00057 0.04689 0.02757 0.07443 -2.02360 D19 1.04041 0.00039 0.05382 0.00003 0.05384 1.09425 D20 2.18975 -0.00093 0.04625 0.02242 0.06866 2.25841 D21 -0.95499 -0.00111 0.05318 -0.00513 0.04807 -0.90692 D22 3.13322 -0.00017 0.00594 -0.02650 -0.02057 3.11265 D23 -0.01040 0.00013 0.00071 -0.01259 -0.01190 -0.02230 D24 -0.00508 0.00002 -0.00127 0.00234 0.00108 -0.00400 D25 3.13449 0.00032 -0.00651 0.01625 0.00976 -3.13894 D26 -3.12770 0.00001 0.00554 -0.02751 -0.02198 3.13350 D27 0.00198 -0.00022 -0.00559 -0.00214 -0.00772 -0.00574 D28 0.01037 0.00032 -0.00523 -0.00959 -0.01483 -0.00446 D29 3.14005 0.00010 -0.01635 0.01577 -0.00057 3.13948 Item Value Threshold Converged? Maximum Force 0.009024 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.329576 0.001800 NO RMS Displacement 0.085168 0.001200 NO Predicted change in Energy=-4.848862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168249 0.682294 -1.024314 2 6 0 -1.334268 1.026843 -1.132066 3 6 0 -2.278936 0.319797 -0.177073 4 6 0 -1.977450 -0.492745 0.813457 5 6 0 1.393479 -0.783791 -2.632924 6 6 0 0.525355 -0.644032 -1.652058 7 1 0 0.726906 1.460159 -1.530396 8 1 0 -1.448718 2.094499 -0.956386 9 1 0 -3.313921 0.557767 -0.356492 10 1 0 -2.747362 -0.908288 1.434024 11 1 0 1.622916 -1.747567 -3.044884 12 1 0 0.027167 -1.508034 -1.252772 13 1 0 -1.665173 0.843587 -2.148898 14 1 0 0.467639 0.695307 0.020380 15 1 0 1.904684 0.061555 -3.052682 16 1 0 -0.968588 -0.766706 1.045232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545277 0.000000 3 C 2.614944 1.517999 0.000000 4 C 3.059762 2.551057 1.316157 0.000000 5 C 2.497644 3.601607 4.553651 4.829639 0.000000 6 C 1.510208 2.553510 3.311887 3.516488 1.317296 7 H 1.083185 2.143565 3.488122 4.076889 2.587508 8 H 2.147910 1.088050 2.108591 3.178952 4.378746 9 H 3.547816 2.177286 1.077040 2.063616 5.398290 10 H 4.132089 3.510895 2.079243 1.072634 5.805353 11 H 3.478934 4.483431 5.265242 5.424390 1.072947 12 H 2.206725 2.879874 3.133082 3.052639 2.072717 13 H 2.156882 1.084909 2.130529 3.264790 3.498284 14 H 1.086825 2.164468 2.779149 2.831767 3.175678 15 H 2.741314 3.887333 5.083157 5.506836 1.073377 16 H 2.770383 2.844498 2.095597 1.070783 4.371325 6 7 8 9 10 6 C 0.000000 7 H 2.117319 0.000000 8 H 3.446807 2.337780 0.000000 9 H 4.226447 4.303562 2.490061 0.000000 10 H 4.506041 5.144693 4.051823 2.382489 0.000000 11 H 2.088634 3.658689 5.343990 6.075720 6.313821 12 H 1.074301 3.062169 3.904399 4.029109 3.908526 13 H 2.694119 2.546517 1.741757 2.452098 4.132497 14 H 2.143410 1.748464 2.565977 3.802782 3.860847 15 H 2.088576 2.379203 4.446642 5.894871 6.535492 16 H 3.085821 3.803615 3.524698 3.036387 1.826264 11 12 13 14 15 11 H 0.000000 12 H 2.411526 0.000000 13 H 4.281168 3.032685 0.000000 14 H 4.086335 2.582566 3.045758 0.000000 15 H 1.830949 3.037821 3.764608 3.451152 0.000000 16 H 4.940347 2.611881 3.644276 2.291409 5.072929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515707 -0.523347 0.662041 2 6 0 0.648106 -1.065733 -0.197749 3 6 0 1.857676 -0.165993 -0.375883 4 6 0 2.096664 0.998077 0.189886 5 6 0 -2.666264 0.341968 -0.267774 6 6 0 -1.373625 0.488016 -0.060349 7 1 0 -1.141499 -1.361107 0.944590 8 1 0 1.004371 -1.986514 0.259515 9 1 0 2.595999 -0.581054 -1.041178 10 1 0 3.011505 1.523341 -0.004295 11 1 0 -3.239476 1.090325 -0.780224 12 1 0 -0.872574 1.370418 -0.413103 13 1 0 0.266457 -1.334402 -1.177130 14 1 0 -0.118185 -0.092305 1.577119 15 1 0 -3.192666 -0.529742 0.071576 16 1 0 1.404965 1.463111 0.862101 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7073257 1.8817495 1.6755769 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 218.1373491733 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) = -231.689014467 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 0.000072679 -0.000551373 0.000532926 2 6 -0.000748062 0.000508029 0.002840972 3 6 0.000650515 0.000537408 -0.003199921 4 6 0.000019331 0.002156899 -0.002376353 5 6 -0.002591856 -0.000578019 0.002447070 6 6 -0.000121007 -0.000342450 0.000776134 7 1 0.000970240 0.001193844 0.000623381 8 1 -0.000459880 0.000236421 -0.000740356 9 1 -0.000458921 -0.000761242 0.000678000 10 1 0.000757978 -0.001117244 0.000801398 11 1 0.000527088 0.000394213 -0.001121626 12 1 -0.000785125 -0.000561957 0.000138490 13 1 -0.000026857 -0.000074650 -0.000743573 14 1 -0.000197305 0.000208870 -0.000837981 15 1 0.001259261 -0.000179768 -0.001171323 16 1 0.001131922 -0.001068982 0.001352762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199921 RMS 0.001145859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006577311 RMS 0.001573617 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=-4.97411054D-04 EMin= 1.61096008D-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 2.92015 -0.00065 -0.00458 -0.00100 -0.00559 2.91457 R2 2.85388 0.00026 -0.00001 0.00125 0.00124 2.85512 R3 2.04692 0.00107 -0.00067 0.00149 0.00081 2.04774 R4 2.05380 -0.00086 0.00060 -0.00065 -0.00005 2.05375 R5 2.86860 -0.00292 0.00279 -0.00478 -0.00199 2.86661 R6 2.05612 0.00016 -0.00033 0.00032 -0.00001 2.05610 R7 2.05018 0.00072 -0.00149 0.00206 0.00058 2.05076 R8 2.48718 0.00029 0.00168 0.00076 0.00244 2.48962 R9 2.03531 0.00016 -0.00038 0.00018 -0.00021 2.03511 R10 2.02698 0.00035 -0.00062 0.00079 0.00017 2.02716 R11 2.02349 0.00163 -0.00009 0.00197 0.00188 2.02537 R12 2.48933 -0.00061 0.00153 -0.00071 0.00082 2.49015 R13 2.02758 0.00019 -0.00045 0.00052 0.00007 2.02764 R14 2.02839 0.00092 -0.00100 0.00173 0.00073 2.02911 R15 2.03013 0.00087 -0.00016 0.00079 0.00062 2.03076 A1 1.97877 -0.00497 -0.00214 -0.00767 -0.00981 1.96896 A2 1.88471 0.00170 0.00249 0.00304 0.00554 1.89025 A3 1.90944 0.00116 0.00002 0.00174 0.00173 1.91117 A4 1.89075 0.00236 -0.00054 0.00734 0.00682 1.89757 A5 1.92296 0.00100 -0.00090 0.00005 -0.00087 1.92209 A6 1.87384 -0.00107 0.00134 -0.00427 -0.00294 1.87090 A7 2.04583 -0.00658 -0.00513 -0.01056 -0.01570 2.03013 A8 1.88579 0.00235 0.00092 0.00781 0.00874 1.89452 A9 1.90102 0.00145 0.00160 -0.00070 0.00086 1.90188 A10 1.86503 0.00250 -0.00024 0.00562 0.00542 1.87045 A11 1.89774 0.00173 0.00152 0.00093 0.00240 1.90015 A12 1.85980 -0.00107 0.00193 -0.00238 -0.00047 1.85933 A13 2.23759 -0.00421 -0.00417 -0.00544 -0.00964 2.22795 A14 1.97175 0.00322 0.00057 0.00684 0.00737 1.97912 A15 2.07361 0.00099 0.00349 -0.00111 0.00235 2.07596 A16 2.10617 0.00117 -0.00214 0.00430 0.00216 2.10832 A17 2.13728 0.00069 -0.00386 0.00461 0.00073 2.13802 A18 2.03972 -0.00186 0.00599 -0.00885 -0.00287 2.03684 A19 2.12013 0.00067 -0.00237 0.00293 0.00049 2.12061 A20 2.11940 0.00115 -0.00280 0.00508 0.00221 2.12161 A21 2.04365 -0.00181 0.00518 -0.00794 -0.00283 2.04082 A22 2.16340 0.00123 -0.00025 0.00420 0.00385 2.16724 A23 2.02882 -0.00077 -0.00203 -0.00269 -0.00481 2.02401 A24 2.09097 -0.00046 0.00231 -0.00145 0.00076 2.09173 D1 1.34611 -0.00186 -0.03072 -0.03229 -0.06298 1.28313 D2 -2.83043 -0.00120 -0.03383 -0.02593 -0.05978 -2.89020 D3 -0.81674 -0.00044 -0.03024 -0.02494 -0.05518 -0.87191 D4 -2.84202 -0.00082 -0.03102 -0.02578 -0.05678 -2.89880 D5 -0.73537 -0.00017 -0.03413 -0.01942 -0.05358 -0.78895 D6 1.27832 0.00059 -0.03054 -0.01843 -0.04898 1.22934 D7 -0.80781 -0.00052 -0.02804 -0.02823 -0.05625 -0.86406 D8 1.29884 0.00014 -0.03116 -0.02188 -0.05305 1.24579 D9 -2.97066 0.00090 -0.02756 -0.02088 -0.04845 -3.01911 D10 2.10996 0.00045 0.08139 -0.02059 0.06079 2.17075 D11 -1.03391 0.00091 0.07452 0.01036 0.08485 -0.94905 D12 0.01834 -0.00019 0.07998 -0.02464 0.05535 0.07370 D13 -3.12552 0.00027 0.07311 0.00631 0.07941 -3.04611 D14 -2.02674 -0.00086 0.07919 -0.02380 0.05541 -1.97133 D15 1.11258 -0.00039 0.07232 0.00715 0.07947 1.19205 D16 0.09391 0.00072 0.03451 0.03320 0.06770 0.16160 D17 -3.07143 0.00089 0.02429 0.04815 0.07244 -2.99899 D18 -2.02360 0.00006 0.03695 0.02562 0.06257 -1.96103 D19 1.09425 0.00024 0.02673 0.04057 0.06731 1.16157 D20 2.25841 -0.00083 0.03409 0.02505 0.05913 2.31755 D21 -0.90692 -0.00065 0.02386 0.04000 0.06388 -0.84304 D22 3.11265 0.00039 -0.01021 0.01887 0.00864 3.12129 D23 -0.02230 0.00017 -0.00591 0.00795 0.00204 -0.02026 D24 -0.00400 0.00018 0.00053 0.00307 0.00362 -0.00038 D25 -3.13894 -0.00004 0.00484 -0.00784 -0.00299 3.14126 D26 3.13350 0.00059 -0.01091 0.03311 0.02221 -3.12747 D27 -0.00574 0.00011 -0.00383 0.00112 -0.00272 -0.00846 D28 -0.00446 0.00038 -0.00736 0.00731 -0.00004 -0.00450 D29 3.13948 -0.00010 -0.00028 -0.02467 -0.02497 3.11451 Item Value Threshold Converged? Maximum Force 0.006577 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.193736 0.001800 NO RMS Displacement 0.059331 0.001200 NO Predicted change in Energy=-3.326780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160701 0.707981 -1.032277 2 6 0 -1.338429 1.057853 -1.126907 3 6 0 -2.266254 0.298351 -0.197700 4 6 0 -1.933310 -0.501564 0.794751 5 6 0 1.386022 -0.813026 -2.594606 6 6 0 0.489189 -0.632926 -1.646098 7 1 0 0.722670 1.475280 -1.551570 8 1 0 -1.461200 2.116637 -0.908409 9 1 0 -3.309715 0.474947 -0.397164 10 1 0 -2.685960 -0.971515 1.397581 11 1 0 1.576201 -1.784183 -3.009303 12 1 0 -0.075354 -1.469930 -1.277931 13 1 0 -1.670574 0.913117 -2.149855 14 1 0 0.473320 0.729577 0.008364 15 1 0 1.947935 0.007351 -2.999823 16 1 0 -0.913265 -0.717305 1.043097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542321 0.000000 3 C 2.598928 1.516947 0.000000 4 C 3.030827 2.545276 1.317450 0.000000 5 C 2.501149 3.616208 4.507709 4.754231 0.000000 6 C 1.510865 2.543321 3.249246 3.441438 1.317731 7 H 1.083615 2.145393 3.485942 4.058000 2.600828 8 H 2.151794 1.088043 2.111725 3.158895 4.419599 9 H 3.535740 2.181346 1.076932 2.066089 5.342057 10 H 4.102243 3.508163 2.081738 1.072726 5.704710 11 H 3.481832 4.485048 5.196780 5.332223 1.072981 12 H 2.204396 2.829815 3.015586 2.947158 2.073832 13 H 2.155139 1.085215 2.131591 3.277354 3.538382 14 H 1.086799 2.163109 2.780951 2.815312 3.160395 15 H 2.748877 3.925755 5.069119 5.451774 1.073761 16 H 2.737156 2.835643 2.098027 1.071780 4.304506 6 7 8 9 10 6 C 0.000000 7 H 2.123201 0.000000 8 H 3.450840 2.365223 0.000000 9 H 4.149565 4.312011 2.524584 0.000000 10 H 4.411371 5.128650 4.044046 2.387976 0.000000 11 H 2.089334 3.671185 5.371774 5.983236 6.184422 12 H 1.074630 3.063655 3.862716 3.875485 3.771212 13 H 2.703441 2.530135 1.741690 2.439406 4.143325 14 H 2.143341 1.746895 2.550839 3.813220 3.847686 15 H 2.090566 2.398651 4.521648 5.885181 6.462841 16 H 3.034101 3.770413 3.484227 3.039538 1.825577 11 12 13 14 15 11 H 0.000000 12 H 2.413305 0.000000 13 H 4.307624 2.997313 0.000000 14 H 4.079417 2.606420 3.047601 0.000000 15 H 1.829718 3.039896 3.825763 3.427139 0.000000 16 H 4.874179 2.579866 3.664251 2.255385 5.005676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508676 -0.566035 0.649182 2 6 0 0.666245 -1.083877 -0.205310 3 6 0 1.833608 -0.133006 -0.390348 4 6 0 2.042540 1.013833 0.223477 5 6 0 -2.643727 0.371647 -0.255282 6 6 0 -1.343017 0.469355 -0.068142 7 1 0 -1.141866 -1.407970 0.903027 8 1 0 1.058251 -1.987615 0.256670 9 1 0 2.560930 -0.482512 -1.103530 10 1 0 2.921772 1.593651 0.019754 11 1 0 -3.192623 1.127737 -0.782851 12 1 0 -0.809216 1.317862 -0.455340 13 1 0 0.291505 -1.373751 -1.181646 14 1 0 -0.127149 -0.158345 1.581575 15 1 0 -3.200252 -0.475887 0.098172 16 1 0 1.356813 1.415333 0.942704 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5024100 1.9301386 1.7074134 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 218.7910953808 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) = -231.689419868 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 0.001758283 -0.000377815 0.000334781 2 6 -0.001195299 0.000484442 0.002698297 3 6 0.000429389 -0.000728982 -0.001844731 4 6 -0.000580374 0.002157417 -0.002838049 5 6 -0.003745583 0.000248917 0.001539959 6 6 -0.000522729 -0.000193719 -0.001255281 7 1 0.000893763 0.000719342 0.000396977 8 1 -0.000027588 0.000323245 -0.000624001 9 1 -0.000341703 -0.000606909 0.000913415 10 1 0.000588075 -0.000556414 0.000872910 11 1 0.000962288 0.000140215 -0.000420607 12 1 0.000424180 -0.000448019 0.000579775 13 1 0.000034596 -0.000336713 -0.000403747 14 1 -0.000454732 0.000236391 -0.000683394 15 1 0.001509980 -0.000346200 -0.000364053 16 1 0.000267452 -0.000715196 0.001097749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003745583 RMS 0.001115021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002869123 RMS 0.000821786 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 0.68119 RFO step: Lambda=-2.68614211D-04 EMin= 1.62781309D-03 Quartic linear search produced a step of 0.30735. Iteration 1 RMS(Cart)= 0.03424307 RMS(Int)= 0.00064169 Iteration 2 RMS(Cart)= 0.00104303 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 2.91457 0.00081 -0.00172 0.00287 0.00115 2.91572 R2 2.85512 0.00020 0.00038 -0.00038 0.00000 2.85512 R3 2.04774 0.00078 0.00025 0.00150 0.00175 2.04948 R4 2.05375 -0.00078 -0.00002 -0.00122 -0.00124 2.05251 R5 2.86661 -0.00110 -0.00061 -0.00182 -0.00243 2.86418 R6 2.05610 0.00019 0.00000 0.00047 0.00046 2.05657 R7 2.05076 0.00041 0.00018 0.00131 0.00148 2.05224 R8 2.48962 -0.00112 0.00075 -0.00135 -0.00060 2.48902 R9 2.03511 0.00006 -0.00006 0.00023 0.00016 2.03527 R10 2.02716 0.00032 0.00005 0.00086 0.00092 2.02808 R11 2.02537 0.00065 0.00058 0.00126 0.00184 2.02721 R12 2.49015 -0.00142 0.00025 -0.00242 -0.00216 2.48799 R13 2.02764 0.00021 0.00002 0.00068 0.00070 2.02834 R14 2.02911 0.00066 0.00022 0.00144 0.00166 2.03077 R15 2.03076 0.00032 0.00019 0.00019 0.00038 2.03114 A1 1.96896 -0.00287 -0.00301 -0.00858 -0.01159 1.95737 A2 1.89025 0.00116 0.00170 0.00571 0.00744 1.89769 A3 1.91117 0.00045 0.00053 -0.00143 -0.00092 1.91025 A4 1.89757 0.00115 0.00210 0.00337 0.00550 1.90307 A5 1.92209 0.00086 -0.00027 0.00378 0.00348 1.92556 A6 1.87090 -0.00065 -0.00090 -0.00250 -0.00342 1.86748 A7 2.03013 -0.00210 -0.00483 -0.00307 -0.00793 2.02220 A8 1.89452 0.00075 0.00268 0.00479 0.00750 1.90203 A9 1.90188 0.00025 0.00026 -0.00642 -0.00621 1.89568 A10 1.87045 0.00117 0.00167 0.00825 0.00994 1.88039 A11 1.90015 0.00040 0.00074 -0.00138 -0.00073 1.89942 A12 1.85933 -0.00034 -0.00014 -0.00184 -0.00198 1.85735 A13 2.22795 -0.00171 -0.00296 -0.00230 -0.00527 2.22268 A14 1.97912 0.00202 0.00227 0.00629 0.00855 1.98767 A15 2.07596 -0.00031 0.00072 -0.00414 -0.00343 2.07253 A16 2.10832 0.00076 0.00066 0.00417 0.00483 2.11315 A17 2.13802 0.00080 0.00023 0.00542 0.00564 2.14366 A18 2.03684 -0.00155 -0.00088 -0.00959 -0.01048 2.02637 A19 2.12061 0.00054 0.00015 0.00354 0.00354 2.12415 A20 2.12161 0.00092 0.00068 0.00539 0.00593 2.12753 A21 2.04082 -0.00144 -0.00087 -0.00836 -0.00938 2.03144 A22 2.16724 0.00052 0.00118 0.00275 0.00387 2.17111 A23 2.02401 -0.00014 -0.00148 -0.00147 -0.00301 2.02100 A24 2.09173 -0.00038 0.00023 -0.00086 -0.00068 2.09105 D1 1.28313 -0.00095 -0.01936 -0.02084 -0.04015 1.24297 D2 -2.89020 -0.00027 -0.01837 -0.00841 -0.02677 -2.91697 D3 -0.87191 -0.00014 -0.01696 -0.01145 -0.02842 -0.90033 D4 -2.89880 -0.00052 -0.01745 -0.01812 -0.03556 -2.93436 D5 -0.78895 0.00015 -0.01647 -0.00570 -0.02217 -0.81112 D6 1.22934 0.00029 -0.01505 -0.00874 -0.02382 1.20552 D7 -0.86406 -0.00040 -0.01729 -0.01869 -0.03596 -0.90003 D8 1.24579 0.00028 -0.01630 -0.00627 -0.02258 1.22321 D9 -3.01911 0.00041 -0.01489 -0.00931 -0.02423 -3.04334 D10 2.17075 0.00044 0.01868 -0.00887 0.00982 2.18057 D11 -0.94905 0.00018 0.02608 -0.03124 -0.00516 -0.95422 D12 0.07370 0.00002 0.01701 -0.01289 0.00413 0.07783 D13 -3.04611 -0.00024 0.02441 -0.03526 -0.01085 -3.05696 D14 -1.97133 -0.00036 0.01703 -0.01399 0.00303 -1.96830 D15 1.19205 -0.00062 0.02442 -0.03637 -0.01195 1.18010 D16 0.16160 0.00057 0.02081 0.04576 0.06657 0.22817 D17 -2.99899 0.00043 0.02226 0.03646 0.05870 -2.94028 D18 -1.96103 0.00010 0.01923 0.03522 0.05447 -1.90656 D19 1.16157 -0.00004 0.02069 0.02592 0.04660 1.20817 D20 2.31755 -0.00031 0.01817 0.03378 0.05196 2.36951 D21 -0.84304 -0.00045 0.01963 0.02447 0.04410 -0.79894 D22 3.12129 -0.00017 0.00266 -0.00806 -0.00540 3.11589 D23 -0.02026 0.00005 0.00063 -0.00048 0.00015 -0.02011 D24 -0.00038 -0.00004 0.00111 0.00160 0.00269 0.00231 D25 3.14126 0.00017 -0.00092 0.00917 0.00824 -3.13369 D26 -3.12747 -0.00046 0.00683 -0.02345 -0.01662 3.13910 D27 -0.00846 -0.00019 -0.00084 -0.00026 -0.00110 -0.00956 D28 -0.00450 0.00062 -0.00001 0.01379 0.01378 0.00929 D29 3.11451 0.00089 -0.00767 0.03698 0.02930 -3.13937 Item Value Threshold Converged? Maximum Force 0.002869 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.127723 0.001800 NO RMS Displacement 0.034089 0.001200 NO Predicted change in Energy=-1.629236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163786 0.721058 -1.029816 2 6 0 -1.335178 1.075537 -1.119766 3 6 0 -2.258273 0.278316 -0.220013 4 6 0 -1.917112 -0.501328 0.785277 5 6 0 1.360252 -0.824333 -2.593065 6 6 0 0.468775 -0.624771 -1.644994 7 1 0 0.733853 1.484327 -1.548151 8 1 0 -1.464911 2.128724 -0.878230 9 1 0 -3.303857 0.407359 -0.443775 10 1 0 -2.660770 -1.003736 1.373785 11 1 0 1.543900 -1.801212 -2.998109 12 1 0 -0.101797 -1.452724 -1.265248 13 1 0 -1.658805 0.954612 -2.149348 14 1 0 0.478342 0.740792 0.009594 15 1 0 1.950433 -0.021563 -2.995679 16 1 0 -0.896662 -0.670412 1.069688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542932 0.000000 3 C 2.591944 1.515659 0.000000 4 C 3.019756 2.540539 1.317134 0.000000 5 C 2.502701 3.611850 4.465527 4.717907 0.000000 6 C 1.510866 2.534000 3.206700 3.407919 1.316585 7 H 1.084540 2.152095 3.488729 4.051583 2.610390 8 H 2.158044 1.088289 2.118179 3.144664 4.432014 9 H 3.530779 2.186121 1.077018 2.063817 5.281139 10 H 4.090272 3.506903 2.084671 1.073212 5.651257 11 H 3.484356 4.482516 5.147696 5.289831 1.073350 12 H 2.202564 2.816823 2.956248 2.899168 2.072574 13 H 2.151683 1.086000 2.130510 3.286108 3.532172 14 H 1.086144 2.162490 2.784899 2.807622 3.162470 15 H 2.758298 3.939278 5.050490 5.429890 1.074640 16 H 2.732884 2.834491 2.101760 1.072752 4.305011 6 7 8 9 10 6 C 0.000000 7 H 2.127896 0.000000 8 H 3.450912 2.387175 0.000000 9 H 4.091573 4.322339 2.556085 0.000000 10 H 4.364709 5.123635 4.039054 2.389199 0.000000 11 H 2.090653 3.681484 5.384350 5.907889 6.117898 12 H 1.074833 3.066695 3.851575 3.793140 3.703299 13 H 2.697298 2.523262 1.741228 2.432008 4.153496 14 H 2.145347 1.744907 2.547708 3.823839 3.841668 15 H 2.093686 2.417253 4.557619 5.856940 6.428068 16 H 3.039079 3.762255 3.457232 3.040846 1.820894 11 12 13 14 15 11 H 0.000000 12 H 2.415072 0.000000 13 H 4.309557 3.000195 0.000000 14 H 4.079642 2.602555 3.045348 0.000000 15 H 1.825493 3.042081 3.833509 3.432187 0.000000 16 H 4.876682 2.587614 3.685615 2.237394 5.005414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506605 -0.585165 0.651703 2 6 0 0.670176 -1.092239 -0.207775 3 6 0 1.809922 -0.114087 -0.411293 4 6 0 2.024398 1.009911 0.240988 5 6 0 -2.625003 0.385734 -0.261126 6 6 0 -1.325382 0.462929 -0.065110 7 1 0 -1.145748 -1.426067 0.897889 8 1 0 1.081427 -1.990030 0.249628 9 1 0 2.515608 -0.417683 -1.166147 10 1 0 2.882544 1.618453 0.028752 11 1 0 -3.164815 1.158079 -0.775097 12 1 0 -0.779176 1.312630 -0.432442 13 1 0 0.286736 -1.390629 -1.179028 14 1 0 -0.125950 -0.190465 1.589264 15 1 0 -3.204252 -0.447176 0.093249 16 1 0 1.368593 1.370390 1.009605 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3861494 1.9568635 1.7294602 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 219.1612130369 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) = -231.689578223 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 0.001172889 0.000225207 -0.000199892 2 6 -0.000739382 0.000552446 0.000118859 3 6 -0.000245626 -0.000080916 -0.000292541 4 6 -0.000070096 0.000924171 -0.000692132 5 6 -0.000074050 0.000090688 0.000943833 6 6 0.000312555 -0.000496604 0.000631305 7 1 -0.000000326 0.000205402 0.000158927 8 1 0.000067602 -0.000092425 0.000016411 9 1 -0.000015879 -0.000409062 0.000349841 10 1 0.000086273 -0.000116751 0.000165497 11 1 -0.000150602 0.000089466 -0.000415026 12 1 -0.000002225 -0.000038185 -0.000238464 13 1 -0.000036771 -0.000231412 0.000147828 14 1 -0.000140190 -0.000346384 -0.000348442 15 1 -0.000056062 -0.000004851 -0.000423666 16 1 -0.000108111 -0.000270791 0.000077659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172889 RMS 0.000375341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001101296 RMS 0.000251406 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=-1.29526321D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99699 0.00301 Iteration 1 RMS(Cart)= 0.02349086 RMS(Int)= 0.00028177 Iteration 2 RMS(Cart)= 0.00047448 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 2.91572 0.00110 0.00000 0.00385 0.00384 2.91956 R2 2.85512 0.00012 0.00000 0.00058 0.00058 2.85570 R3 2.04948 0.00007 -0.00001 0.00008 0.00008 2.04956 R4 2.05251 -0.00038 0.00000 -0.00138 -0.00138 2.05114 R5 2.86418 -0.00004 0.00001 -0.00030 -0.00029 2.86389 R6 2.05657 -0.00009 0.00000 -0.00049 -0.00049 2.05608 R7 2.05224 -0.00010 0.00000 -0.00031 -0.00032 2.05193 R8 2.48902 -0.00068 0.00000 -0.00074 -0.00074 2.48828 R9 2.03527 -0.00011 0.00000 -0.00034 -0.00035 2.03492 R10 2.02808 0.00009 0.00000 0.00030 0.00030 2.02837 R11 2.02721 -0.00004 -0.00001 0.00041 0.00040 2.02761 R12 2.48799 -0.00029 0.00001 -0.00025 -0.00025 2.48774 R13 2.02834 0.00005 0.00000 0.00020 0.00020 2.02854 R14 2.03077 0.00012 0.00000 0.00044 0.00043 2.03120 R15 2.03114 -0.00005 0.00000 -0.00012 -0.00012 2.03102 A1 1.95737 -0.00012 0.00003 -0.00322 -0.00319 1.95419 A2 1.89769 -0.00011 -0.00002 0.00089 0.00086 1.89855 A3 1.91025 0.00019 0.00000 0.00061 0.00060 1.91085 A4 1.90307 0.00026 -0.00002 0.00346 0.00345 1.90652 A5 1.92556 -0.00022 -0.00001 -0.00196 -0.00198 1.92359 A6 1.86748 0.00001 0.00001 0.00046 0.00047 1.86795 A7 2.02220 0.00009 0.00002 -0.00245 -0.00243 2.01977 A8 1.90203 -0.00003 -0.00002 0.00134 0.00132 1.90334 A9 1.89568 -0.00001 0.00002 -0.00105 -0.00104 1.89464 A10 1.88039 0.00001 -0.00003 0.00272 0.00269 1.88308 A11 1.89942 -0.00015 0.00000 -0.00156 -0.00157 1.89785 A12 1.85735 0.00009 0.00001 0.00135 0.00136 1.85870 A13 2.22268 -0.00044 0.00002 -0.00410 -0.00409 2.21859 A14 1.98767 0.00075 -0.00003 0.00615 0.00613 1.99380 A15 2.07253 -0.00031 0.00001 -0.00208 -0.00207 2.07047 A16 2.11315 0.00010 -0.00001 0.00118 0.00116 2.11431 A17 2.14366 0.00021 -0.00002 0.00154 0.00152 2.14518 A18 2.02637 -0.00031 0.00003 -0.00270 -0.00267 2.02370 A19 2.12415 0.00009 -0.00001 0.00089 0.00084 2.12499 A20 2.12753 0.00020 -0.00002 0.00175 0.00169 2.12923 A21 2.03144 -0.00028 0.00003 -0.00248 -0.00249 2.02895 A22 2.17111 -0.00023 -0.00001 -0.00119 -0.00123 2.16988 A23 2.02100 0.00029 0.00001 0.00154 0.00151 2.02252 A24 2.09105 -0.00006 0.00000 -0.00044 -0.00047 2.09058 D1 1.24297 -0.00018 0.00012 -0.00168 -0.00156 1.24142 D2 -2.91697 -0.00012 0.00008 0.00122 0.00130 -2.91568 D3 -0.90033 -0.00004 0.00009 0.00297 0.00305 -0.89728 D4 -2.93436 0.00000 0.00011 0.00121 0.00131 -2.93304 D5 -0.81112 0.00005 0.00007 0.00410 0.00417 -0.80695 D6 1.20552 0.00014 0.00007 0.00585 0.00592 1.21144 D7 -0.90003 0.00005 0.00011 0.00259 0.00270 -0.89733 D8 1.22321 0.00011 0.00007 0.00549 0.00556 1.22876 D9 -3.04334 0.00019 0.00007 0.00724 0.00731 -3.03603 D10 2.18057 -0.00024 -0.00003 -0.04970 -0.04973 2.13084 D11 -0.95422 0.00001 0.00002 -0.03465 -0.03463 -0.98885 D12 0.07783 -0.00020 -0.00001 -0.05108 -0.05110 0.02673 D13 -3.05696 0.00006 0.00003 -0.03604 -0.03600 -3.09296 D14 -1.96830 -0.00024 -0.00001 -0.05256 -0.05257 -2.02087 D15 1.18010 0.00002 0.00004 -0.03751 -0.03747 1.14263 D16 0.22817 0.00007 -0.00020 0.00479 0.00459 0.23276 D17 -2.94028 0.00005 -0.00018 0.00349 0.00331 -2.93697 D18 -1.90656 0.00004 -0.00016 0.00261 0.00245 -1.90411 D19 1.20817 0.00001 -0.00014 0.00132 0.00118 1.20934 D20 2.36951 0.00000 -0.00016 0.00040 0.00025 2.36976 D21 -0.79894 -0.00002 -0.00013 -0.00090 -0.00103 -0.79997 D22 3.11589 -0.00001 0.00002 -0.00106 -0.00104 3.11485 D23 -0.02011 -0.00014 0.00000 -0.00549 -0.00549 -0.02560 D24 0.00231 0.00000 -0.00001 0.00019 0.00018 0.00249 D25 -3.13369 -0.00013 -0.00002 -0.00425 -0.00427 -3.13796 D26 3.13910 0.00049 0.00005 0.01841 0.01846 -3.12563 D27 -0.00956 0.00022 0.00000 0.00281 0.00282 -0.00674 D28 0.00929 -0.00015 -0.00004 0.00153 0.00148 0.01077 D29 -3.13937 -0.00042 -0.00009 -0.01408 -0.01416 3.12966 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.083810 0.001800 NO RMS Displacement 0.023553 0.001200 NO Predicted change in Energy=-3.505760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172509 0.721199 -1.014329 2 6 0 -1.327565 1.074714 -1.122609 3 6 0 -2.257628 0.275768 -0.231866 4 6 0 -1.919990 -0.497120 0.779298 5 6 0 1.343452 -0.820436 -2.599426 6 6 0 0.481041 -0.626746 -1.623832 7 1 0 0.748930 1.484748 -1.525260 8 1 0 -1.462103 2.128327 -0.886793 9 1 0 -3.302434 0.395210 -0.463574 10 1 0 -2.664478 -1.003005 1.364054 11 1 0 1.520307 -1.795629 -3.011770 12 1 0 -0.070694 -1.458882 -1.226003 13 1 0 -1.638841 0.947660 -2.155081 14 1 0 0.474412 0.739392 0.028096 15 1 0 1.906082 -0.012622 -3.030961 16 1 0 -0.901024 -0.661935 1.072204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544966 0.000000 3 C 2.591568 1.515505 0.000000 4 C 3.013296 2.537495 1.316741 0.000000 5 C 2.502055 3.592619 4.446885 4.708541 0.000000 6 C 1.511172 2.533228 3.201939 3.399528 1.316454 7 H 1.084582 2.154550 3.489111 4.044987 2.611736 8 H 2.160609 1.088030 2.119849 3.143006 4.415819 9 H 3.533388 2.190014 1.076835 2.062070 5.255845 10 H 4.083881 3.505388 2.085126 1.073370 5.639681 11 H 3.484359 4.462978 5.127509 5.281474 1.073455 12 H 2.203794 2.830110 2.963106 2.892423 2.072128 13 H 2.152578 1.085833 2.129106 3.282836 3.495380 14 H 1.085415 2.164182 2.783266 2.797575 3.176817 15 H 2.758726 3.909038 5.025394 5.421406 1.074867 16 H 2.723813 2.831094 2.102442 1.072964 4.306235 6 7 8 9 10 6 C 0.000000 7 H 2.130701 0.000000 8 H 3.451008 2.389666 0.000000 9 H 4.087208 4.327565 2.563128 0.000000 10 H 4.354690 5.117461 4.039462 2.387931 0.000000 11 H 2.091108 3.683152 5.367283 5.878087 6.106432 12 H 1.074770 3.070227 3.862531 3.803037 3.693769 13 H 2.693488 2.527170 1.741770 2.435967 4.152269 14 H 2.143652 1.744658 2.552695 3.824234 3.830583 15 H 2.094732 2.418316 4.530540 5.821206 6.417713 16 H 3.029844 3.751988 3.455147 3.040221 1.819692 11 12 13 14 15 11 H 0.000000 12 H 2.415295 0.000000 13 H 4.270805 3.018893 0.000000 14 H 4.094022 2.588883 3.045567 0.000000 15 H 1.824365 3.042563 3.775684 3.460207 0.000000 16 H 4.881286 2.570278 3.681106 2.223894 5.013723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504522 -0.579039 0.666114 2 6 0 0.661234 -1.092518 -0.208112 3 6 0 1.801832 -0.117842 -0.422121 4 6 0 2.025037 1.000815 0.235597 5 6 0 -2.614520 0.381199 -0.275233 6 6 0 -1.321932 0.475084 -0.044034 7 1 0 -1.145062 -1.416386 0.920822 8 1 0 1.071943 -1.994191 0.241458 9 1 0 2.500163 -0.415432 -1.185893 10 1 0 2.881692 1.610357 0.019441 11 1 0 -3.152348 1.149770 -0.797100 12 1 0 -0.779373 1.336871 -0.387668 13 1 0 0.264915 -1.383680 -1.176197 14 1 0 -0.111762 -0.184416 1.597853 15 1 0 -3.189654 -0.469367 0.042727 16 1 0 1.376709 1.360285 1.011292 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3588751 1.9648995 1.7398392 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 219.2941380783 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) = -231.689606595 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 0.000535039 -0.000176472 -0.000001777 2 6 -0.000353887 -0.000096539 -0.000254053 3 6 0.000121411 0.000108982 0.000323113 4 6 -0.000037092 -0.000111259 0.000002628 5 6 -0.000400450 0.000090950 -0.000244988 6 6 -0.000106961 0.000200976 -0.000344309 7 1 -0.000114507 -0.000079330 -0.000079035 8 1 0.000057489 -0.000039654 0.000149897 9 1 0.000055012 0.000018448 -0.000046501 10 1 -0.000007789 -0.000015283 0.000012234 11 1 0.000140173 -0.000048747 0.000115849 12 1 0.000240175 0.000029088 0.000075126 13 1 0.000119130 0.000004779 -0.000022187 14 1 -0.000087462 0.000077409 0.000057953 15 1 0.000116430 -0.000042551 0.000185254 16 1 -0.000276708 0.000079202 0.000070795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535039 RMS 0.000170059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000860895 RMS 0.000195463 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 0.20805 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=-5.34364686D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84022 0.19101 -0.03123 Iteration 1 RMS(Cart)= 0.01001072 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 2.91956 0.00028 -0.00058 0.00161 0.00103 2.92059 R2 2.85570 -0.00012 -0.00009 -0.00083 -0.00093 2.85478 R3 2.04956 -0.00008 0.00004 0.00003 0.00007 2.04964 R4 2.05114 0.00003 0.00018 -0.00014 0.00004 2.05118 R5 2.86389 0.00026 -0.00003 -0.00054 -0.00057 2.86332 R6 2.05608 -0.00001 0.00009 0.00002 0.00011 2.05619 R7 2.05193 -0.00001 0.00010 0.00009 0.00019 2.05212 R8 2.48828 0.00001 0.00010 -0.00030 -0.00020 2.48808 R9 2.03492 -0.00004 0.00006 -0.00001 0.00005 2.03497 R10 2.02837 0.00002 -0.00002 0.00015 0.00013 2.02851 R11 2.02761 -0.00026 -0.00001 -0.00012 -0.00012 2.02749 R12 2.48774 -0.00014 -0.00003 -0.00035 -0.00037 2.48736 R13 2.02854 0.00002 -0.00001 0.00013 0.00012 2.02865 R14 2.03120 -0.00005 -0.00002 0.00011 0.00009 2.03130 R15 2.03102 -0.00012 0.00003 -0.00001 0.00002 2.03104 A1 1.95419 0.00022 0.00015 -0.00053 -0.00038 1.95381 A2 1.89855 -0.00013 0.00009 -0.00121 -0.00112 1.89744 A3 1.91085 -0.00011 -0.00012 0.00031 0.00019 1.91104 A4 1.90652 -0.00015 -0.00038 0.00054 0.00016 1.90668 A5 1.92359 0.00009 0.00042 0.00064 0.00106 1.92465 A6 1.86795 0.00008 -0.00018 0.00025 0.00007 1.86802 A7 2.01977 0.00086 0.00014 0.00169 0.00183 2.02160 A8 1.90334 -0.00023 0.00002 -0.00069 -0.00067 1.90267 A9 1.89464 -0.00037 -0.00003 -0.00081 -0.00084 1.89379 A10 1.88308 -0.00036 -0.00012 -0.00062 -0.00074 1.88234 A11 1.89785 -0.00011 0.00023 0.00024 0.00046 1.89831 A12 1.85870 0.00017 -0.00028 0.00009 -0.00018 1.85852 A13 2.21859 0.00070 0.00049 0.00147 0.00196 2.22055 A14 1.99380 -0.00041 -0.00071 -0.00053 -0.00124 1.99256 A15 2.07047 -0.00029 0.00022 -0.00092 -0.00070 2.06977 A16 2.11431 -0.00005 -0.00003 0.00036 0.00032 2.11463 A17 2.14518 0.00012 -0.00007 0.00119 0.00112 2.14630 A18 2.02370 -0.00007 0.00010 -0.00155 -0.00145 2.02225 A19 2.12499 0.00003 -0.00002 0.00063 0.00061 2.12560 A20 2.12923 -0.00005 -0.00009 0.00049 0.00041 2.12964 A21 2.02895 0.00002 0.00011 -0.00112 -0.00101 2.02794 A22 2.16988 -0.00003 0.00032 0.00016 0.00048 2.17036 A23 2.02252 0.00006 -0.00034 0.00006 -0.00027 2.02224 A24 2.09058 -0.00003 0.00005 -0.00021 -0.00015 2.09043 D1 1.24142 0.00021 -0.00100 0.00321 0.00221 1.24362 D2 -2.91568 0.00017 -0.00104 0.00305 0.00200 -2.91367 D3 -0.89728 0.00004 -0.00137 0.00235 0.00097 -0.89631 D4 -2.93304 0.00007 -0.00132 0.00274 0.00142 -2.93162 D5 -0.80695 0.00003 -0.00136 0.00258 0.00122 -0.80573 D6 1.21144 -0.00010 -0.00169 0.00188 0.00018 1.21163 D7 -0.89733 0.00003 -0.00155 0.00253 0.00098 -0.89635 D8 1.22876 -0.00001 -0.00159 0.00237 0.00077 1.22954 D9 -3.03603 -0.00014 -0.00192 0.00166 -0.00026 -3.03629 D10 2.13084 -0.00003 0.00825 -0.01761 -0.00936 2.12148 D11 -0.98885 -0.00015 0.00537 -0.01787 -0.01250 -1.00135 D12 0.02673 0.00010 0.00829 -0.01612 -0.00782 0.01891 D13 -3.09296 -0.00002 0.00541 -0.01638 -0.01096 -3.10392 D14 -2.02087 0.00003 0.00849 -0.01712 -0.00863 -2.02950 D15 1.14263 -0.00008 0.00561 -0.01738 -0.01177 1.13086 D16 0.23276 0.00005 0.00135 0.01101 0.01235 0.24511 D17 -2.93697 0.00005 0.00130 0.01195 0.01325 -2.92372 D18 -1.90411 0.00004 0.00131 0.01123 0.01254 -1.89158 D19 1.20934 0.00003 0.00127 0.01217 0.01343 1.22278 D20 2.36976 0.00009 0.00158 0.01132 0.01290 2.38266 D21 -0.79997 0.00008 0.00154 0.01226 0.01380 -0.78617 D22 3.11485 0.00000 0.00000 0.00100 0.00099 3.11585 D23 -0.02560 0.00010 0.00088 0.00166 0.00254 -0.02306 D24 0.00249 0.00001 0.00006 0.00001 0.00007 0.00255 D25 -3.13796 0.00011 0.00094 0.00068 0.00161 -3.13635 D26 -3.12563 -0.00022 -0.00347 -0.00017 -0.00364 -3.12927 D27 -0.00674 -0.00010 -0.00048 0.00010 -0.00039 -0.00713 D28 0.01077 0.00012 0.00019 0.00171 0.00190 0.01268 D29 3.12966 0.00025 0.00318 0.00198 0.00516 3.13482 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.037945 0.001800 NO RMS Displacement 0.010015 0.001200 NO Predicted change in Energy=-7.925751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175806 0.717731 -1.012274 2 6 0 -1.324680 1.071678 -1.121210 3 6 0 -2.257454 0.273222 -0.233378 4 6 0 -1.926465 -0.491661 0.785899 5 6 0 1.340200 -0.817395 -2.608008 6 6 0 0.484498 -0.627706 -1.626009 7 1 0 0.751765 1.483264 -1.520833 8 1 0 -1.458594 2.125065 -0.883772 9 1 0 -3.300576 0.385217 -0.476239 10 1 0 -2.674205 -0.998197 1.366055 11 1 0 1.519989 -1.791795 -3.021118 12 1 0 -0.059369 -1.462676 -1.223286 13 1 0 -1.634099 0.946973 -2.154633 14 1 0 0.476917 0.733491 0.030440 15 1 0 1.898566 -0.007751 -3.041768 16 1 0 -0.910323 -0.648813 1.092284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545511 0.000000 3 C 2.593264 1.515204 0.000000 4 C 3.019205 2.538354 1.316635 0.000000 5 C 2.501757 3.588976 4.446507 4.721843 0.000000 6 C 1.510682 2.532953 3.204589 3.412997 1.316256 7 H 1.084621 2.154234 3.489575 4.048982 2.611749 8 H 2.160640 1.088087 2.119082 3.139102 4.411837 9 H 3.533147 2.188922 1.076860 2.061574 5.246666 10 H 4.089428 3.506007 2.085276 1.073441 5.651664 11 H 3.484251 4.461084 5.128827 5.297337 1.073518 12 H 2.203181 2.834498 2.970663 2.909595 2.071868 13 H 2.152508 1.085935 2.129256 3.286620 3.487835 14 H 1.085435 2.164814 2.785360 2.801421 3.179923 15 H 2.759179 3.904231 5.023793 5.432869 1.074916 16 H 2.734280 2.833961 2.102924 1.072899 4.334217 6 7 8 9 10 6 C 0.000000 7 H 2.130419 0.000000 8 H 3.450256 2.388188 0.000000 9 H 4.083475 4.326470 2.566330 0.000000 10 H 4.366591 5.121430 4.036607 2.387513 0.000000 11 H 2.091334 3.683346 5.364886 5.869722 6.121140 12 H 1.074780 3.070022 3.865875 3.805024 3.709150 13 H 2.692120 2.526194 1.741778 2.430991 4.154606 14 H 2.144000 1.744749 2.553129 3.827201 3.835646 15 H 2.094828 2.418991 4.525082 5.810975 6.428072 16 H 3.055338 3.759877 3.449608 3.040196 1.818873 11 12 13 14 15 11 H 0.000000 12 H 2.415552 0.000000 13 H 4.266136 3.025490 0.000000 14 H 4.095983 2.585069 3.045736 0.000000 15 H 1.823886 3.042564 3.765398 3.465398 0.000000 16 H 4.912526 2.597761 3.689560 2.227715 5.038969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506315 -0.573440 0.669736 2 6 0 0.656962 -1.090427 -0.206685 3 6 0 1.799637 -0.119979 -0.426613 4 6 0 2.037520 0.993455 0.234601 5 6 0 -2.616165 0.380048 -0.277989 6 6 0 -1.325019 0.478129 -0.041662 7 1 0 -1.146048 -1.410364 0.928004 8 1 0 1.067016 -1.991841 0.244139 9 1 0 2.486928 -0.416403 -1.200816 10 1 0 2.894735 1.599733 0.011252 11 1 0 -3.155910 1.148725 -0.797846 12 1 0 -0.784908 1.343827 -0.379303 13 1 0 0.256810 -1.383616 -1.172694 14 1 0 -0.110817 -0.176861 1.599508 15 1 0 -3.190237 -0.472111 0.037783 16 1 0 1.402707 1.352199 1.021637 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3776404 1.9577147 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 219.2095466200 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 0.000188157 0.000136309 -0.000028657 2 6 -0.000073645 0.000205863 -0.000297739 3 6 -0.000145321 -0.000143447 0.000073261 4 6 0.000108434 -0.000148044 0.000222527 5 6 0.000161373 0.000013630 -0.000281985 6 6 -0.000082041 -0.000055903 0.000119719 7 1 -0.000089583 -0.000100541 -0.000056010 8 1 0.000066184 -0.000016270 0.000094972 9 1 0.000029090 0.000003032 0.000005945 10 1 -0.000063154 0.000076143 -0.000054541 11 1 -0.000058540 -0.000023037 0.000079380 12 1 0.000062212 0.000029538 0.000001945 13 1 0.000100588 -0.000033639 0.000128131 14 1 -0.000063106 -0.000038080 0.000003020 15 1 -0.000063535 0.000027799 0.000124566 16 1 -0.000077114 0.000066648 -0.000134535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297739 RMS 0.000111520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233921 RMS 0.000064602 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 0.37363 0.37660 0.38471 Eigenvalues --- 0.54172 0.67815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-6.73844167D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02241 -0.01790 -0.01411 0.00960 Iteration 1 RMS(Cart)= 0.00619843 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 2.92059 0.00005 0.00003 0.00038 0.00041 2.92100 R2 2.85478 -0.00001 -0.00002 0.00000 -0.00002 2.85476 R3 2.04964 -0.00009 -0.00001 -0.00028 -0.00030 2.04934 R4 2.05118 -0.00002 0.00001 -0.00010 -0.00009 2.05109 R5 2.86332 0.00023 0.00001 0.00084 0.00085 2.86417 R6 2.05619 0.00000 0.00000 -0.00009 -0.00009 2.05610 R7 2.05212 -0.00015 -0.00001 -0.00039 -0.00041 2.05171 R8 2.48808 0.00002 0.00000 0.00010 0.00009 2.48817 R9 2.03497 -0.00003 0.00000 -0.00011 -0.00011 2.03486 R10 2.02851 -0.00002 0.00000 -0.00003 -0.00004 2.02847 R11 2.02749 -0.00012 -0.00002 -0.00035 -0.00037 2.02712 R12 2.48736 0.00008 0.00001 0.00016 0.00017 2.48753 R13 2.02865 -0.00002 0.00000 -0.00004 -0.00004 2.02861 R14 2.03130 -0.00006 -0.00001 -0.00016 -0.00018 2.03112 R15 2.03104 -0.00005 0.00000 -0.00019 -0.00019 2.03085 A1 1.95381 0.00013 0.00009 0.00031 0.00040 1.95420 A2 1.89744 -0.00006 -0.00009 -0.00077 -0.00086 1.89658 A3 1.91104 -0.00005 0.00002 -0.00022 -0.00021 1.91083 A4 1.90668 -0.00005 -0.00003 -0.00044 -0.00047 1.90621 A5 1.92465 -0.00004 -0.00002 0.00007 0.00005 1.92471 A6 1.86802 0.00007 0.00004 0.00107 0.00111 1.86913 A7 2.02160 0.00012 0.00011 0.00033 0.00044 2.02204 A8 1.90267 -0.00009 -0.00008 -0.00083 -0.00091 1.90176 A9 1.89379 -0.00007 0.00004 -0.00064 -0.00061 1.89319 A10 1.88234 -0.00002 -0.00010 -0.00010 -0.00020 1.88214 A11 1.89831 -0.00002 0.00001 0.00028 0.00029 1.89860 A12 1.85852 0.00007 0.00002 0.00105 0.00107 1.85959 A13 2.22055 0.00005 0.00008 0.00023 0.00031 2.22086 A14 1.99256 -0.00003 -0.00008 -0.00009 -0.00017 1.99239 A15 2.06977 -0.00002 0.00001 -0.00016 -0.00015 2.06962 A16 2.11463 -0.00007 -0.00003 -0.00042 -0.00045 2.11418 A17 2.14630 -0.00008 -0.00002 -0.00038 -0.00040 2.14589 A18 2.02225 0.00015 0.00006 0.00080 0.00086 2.02311 A19 2.12560 -0.00005 -0.00002 -0.00023 -0.00025 2.12536 A20 2.12964 -0.00010 -0.00004 -0.00063 -0.00067 2.12897 A21 2.02794 0.00015 0.00006 0.00086 0.00091 2.02886 A22 2.17036 -0.00009 -0.00003 -0.00047 -0.00050 2.16986 A23 2.02224 0.00005 0.00003 0.00037 0.00040 2.02264 A24 2.09043 0.00003 0.00000 0.00011 0.00011 2.09054 D1 1.24362 0.00000 0.00043 -0.00416 -0.00374 1.23989 D2 -2.91367 -0.00001 0.00031 -0.00471 -0.00441 -2.91808 D3 -0.89631 -0.00001 0.00031 -0.00426 -0.00395 -0.90027 D4 -2.93162 -0.00002 0.00038 -0.00503 -0.00465 -2.93627 D5 -0.80573 -0.00003 0.00026 -0.00558 -0.00532 -0.81105 D6 1.21163 -0.00003 0.00026 -0.00513 -0.00487 1.20676 D7 -0.89635 0.00000 0.00038 -0.00431 -0.00393 -0.90028 D8 1.22954 -0.00001 0.00026 -0.00486 -0.00460 1.22494 D9 -3.03629 -0.00001 0.00026 -0.00440 -0.00414 -3.04043 D10 2.12148 -0.00002 -0.00053 -0.00982 -0.01035 2.11113 D11 -1.00135 -0.00003 -0.00039 -0.01046 -0.01085 -1.01220 D12 0.01891 0.00001 -0.00045 -0.00876 -0.00920 0.00970 D13 -3.10392 0.00000 -0.00030 -0.00940 -0.00971 -3.11363 D14 -2.02950 -0.00002 -0.00046 -0.00984 -0.01030 -2.03980 D15 1.13086 -0.00003 -0.00032 -0.01049 -0.01080 1.12006 D16 0.24511 0.00000 -0.00034 -0.00017 -0.00051 0.24460 D17 -2.92372 -0.00002 -0.00025 -0.00109 -0.00134 -2.92506 D18 -1.89158 0.00004 -0.00023 0.00077 0.00054 -1.89104 D19 1.22278 0.00002 -0.00014 -0.00016 -0.00030 1.22248 D20 2.38266 -0.00002 -0.00021 -0.00056 -0.00077 2.38189 D21 -0.78617 -0.00004 -0.00012 -0.00148 -0.00160 -0.78777 D22 3.11585 -0.00004 0.00007 -0.00106 -0.00099 3.11485 D23 -0.02306 -0.00003 0.00003 -0.00071 -0.00068 -0.02374 D24 0.00255 -0.00002 -0.00002 -0.00010 -0.00013 0.00243 D25 -3.13635 -0.00001 -0.00006 0.00025 0.00019 -3.13616 D26 -3.12927 -0.00002 0.00016 -0.00080 -0.00064 -3.12991 D27 -0.00713 -0.00001 0.00001 -0.00013 -0.00011 -0.00724 D28 0.01268 0.00002 -0.00008 0.00122 0.00114 0.01381 D29 3.13482 0.00003 -0.00023 0.00189 0.00166 3.13648 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.025599 0.001800 NO RMS Displacement 0.006202 0.001200 NO Predicted change in Energy=-1.483888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177735 0.718976 -1.010746 2 6 0 -1.322975 1.072470 -1.121105 3 6 0 -2.257296 0.272630 -0.235379 4 6 0 -1.928114 -0.493959 0.783266 5 6 0 1.335678 -0.817371 -2.609588 6 6 0 0.487444 -0.627803 -1.620989 7 1 0 0.752834 1.483223 -1.521868 8 1 0 -1.456731 2.125391 -0.881734 9 1 0 -3.300041 0.385934 -0.478993 10 1 0 -2.677304 -1.000170 1.361795 11 1 0 1.517077 -1.792766 -3.019579 12 1 0 -0.048363 -1.463698 -1.209739 13 1 0 -1.630346 0.948958 -2.155056 14 1 0 0.478277 0.737529 0.032038 15 1 0 1.886602 -0.006540 -3.050358 16 1 0 -0.912501 -0.652158 1.090184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545726 0.000000 3 C 2.594185 1.515655 0.000000 4 C 3.020644 2.539000 1.316684 0.000000 5 C 2.501497 3.585460 4.442345 4.718940 0.000000 6 C 1.510672 2.533463 3.203793 3.410759 1.316345 7 H 1.084462 2.153675 3.490197 4.050972 2.610665 8 H 2.160122 1.088039 2.119292 3.139334 4.409408 9 H 3.533922 2.189162 1.076802 2.061478 5.241877 10 H 4.090924 3.506399 2.085040 1.073420 5.648834 11 H 3.483977 4.458664 5.124795 5.293192 1.073496 12 H 2.203357 2.839832 2.973819 2.906189 2.071927 13 H 2.152091 1.085720 2.129706 3.287007 3.481927 14 H 1.085388 2.164817 2.787652 2.805642 3.182929 15 H 2.758010 3.897137 5.017364 5.430131 1.074822 16 H 2.735421 2.834190 2.102575 1.072705 4.332426 6 7 8 9 10 6 C 0.000000 7 H 2.129950 0.000000 8 H 3.450564 2.388374 0.000000 9 H 4.083731 4.326365 2.566262 0.000000 10 H 4.364778 5.123339 4.036378 2.386961 0.000000 11 H 2.091253 3.682296 5.363383 5.865658 6.116983 12 H 1.074679 3.069802 3.869450 3.811632 3.706613 13 H 2.693778 2.523076 1.742265 2.431886 4.154932 14 H 2.143995 1.745298 2.550568 3.828898 3.839992 15 H 2.094447 2.416838 4.519507 5.802347 6.425234 16 H 3.051376 3.762447 3.449554 3.039786 1.819179 11 12 13 14 15 11 H 0.000000 12 H 2.415452 0.000000 13 H 4.262713 3.035985 0.000000 14 H 4.098032 2.581620 3.045386 0.000000 15 H 1.824308 3.042249 3.752795 3.469609 0.000000 16 H 4.908563 2.587466 3.689236 2.232749 5.039434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507059 -0.574778 0.671410 2 6 0 0.655522 -1.090993 -0.206769 3 6 0 1.798324 -0.120257 -0.427870 4 6 0 2.037190 0.993281 0.232913 5 6 0 -2.613331 0.380213 -0.282056 6 6 0 -1.324100 0.480748 -0.036007 7 1 0 -1.148224 -1.411688 0.925472 8 1 0 1.066110 -1.992066 0.244136 9 1 0 2.485173 -0.417221 -1.202179 10 1 0 2.894880 1.598553 0.008762 11 1 0 -3.152200 1.152067 -0.798058 12 1 0 -0.784907 1.351517 -0.361533 13 1 0 0.253788 -1.383701 -1.172025 14 1 0 -0.110757 -0.182336 1.602538 15 1 0 -3.186005 -0.476602 0.023158 16 1 0 1.402864 1.352191 1.020002 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3625436 1.9600516 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 219.2173223553 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 -0.000026479 -0.000026521 -0.000028928 2 6 -0.000000423 -0.000033685 -0.000007502 3 6 0.000011612 -0.000005106 0.000009695 4 6 -0.000013748 0.000020803 0.000034524 5 6 0.000092585 -0.000015752 0.000000829 6 6 0.000018871 -0.000026918 0.000063454 7 1 0.000006529 0.000008299 -0.000004540 8 1 -0.000020382 0.000012597 0.000021816 9 1 -0.000007949 0.000006878 -0.000032042 10 1 -0.000009097 0.000020203 -0.000021341 11 1 -0.000043388 0.000008704 0.000001133 12 1 -0.000008794 -0.000002605 -0.000056153 13 1 -0.000011782 -0.000003159 0.000034452 14 1 0.000000392 -0.000003522 0.000016198 15 1 -0.000031218 0.000020860 -0.000003725 16 1 0.000043272 0.000018925 -0.000027869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092585 RMS 0.000026588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069054 RMS 0.000026336 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 0.24493 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=-1.34927710D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71436 0.32266 -0.03279 -0.02001 0.01579 Iteration 1 RMS(Cart)= 0.00261609 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 2.92100 0.00002 -0.00008 0.00009 0.00001 2.92101 R2 2.85476 0.00002 -0.00003 0.00004 0.00001 2.85477 R3 2.04934 0.00001 0.00006 -0.00005 0.00001 2.04935 R4 2.05109 0.00002 0.00004 -0.00003 0.00001 2.05110 R5 2.86417 -0.00007 -0.00023 0.00010 -0.00013 2.86404 R6 2.05610 0.00002 0.00002 0.00004 0.00006 2.05616 R7 2.05171 -0.00003 0.00010 -0.00021 -0.00011 2.05160 R8 2.48817 -0.00004 -0.00003 -0.00003 -0.00006 2.48811 R9 2.03486 0.00002 0.00003 0.00000 0.00003 2.03489 R10 2.02847 -0.00001 0.00000 -0.00004 -0.00004 2.02843 R11 2.02712 0.00003 0.00007 -0.00001 0.00006 2.02718 R12 2.48753 0.00001 -0.00003 0.00006 0.00003 2.48756 R13 2.02861 -0.00002 0.00001 -0.00004 -0.00004 2.02858 R14 2.03112 0.00000 0.00003 -0.00004 -0.00001 2.03111 R15 2.03085 -0.00002 0.00005 -0.00005 0.00000 2.03085 A1 1.95420 0.00005 0.00004 0.00000 0.00004 1.95424 A2 1.89658 -0.00001 0.00009 0.00001 0.00010 1.89668 A3 1.91083 -0.00003 0.00008 -0.00015 -0.00007 1.91076 A4 1.90621 -0.00003 0.00007 -0.00008 -0.00002 1.90619 A5 1.92471 0.00000 -0.00004 0.00004 0.00000 1.92471 A6 1.86913 0.00001 -0.00026 0.00020 -0.00006 1.86907 A7 2.02204 0.00000 0.00006 -0.00018 -0.00012 2.02192 A8 1.90176 0.00003 0.00012 0.00001 0.00013 1.90190 A9 1.89319 0.00001 0.00024 -0.00010 0.00014 1.89333 A10 1.88214 -0.00003 -0.00012 -0.00006 -0.00018 1.88197 A11 1.89860 0.00001 -0.00006 0.00003 -0.00003 1.89858 A12 1.85959 0.00000 -0.00028 0.00034 0.00007 1.85966 A13 2.22086 -0.00007 0.00005 -0.00037 -0.00032 2.22054 A14 1.99239 0.00001 -0.00011 0.00016 0.00006 1.99244 A15 2.06962 0.00006 0.00006 0.00019 0.00025 2.06987 A16 2.11418 -0.00001 0.00007 -0.00011 -0.00004 2.11413 A17 2.14589 -0.00004 0.00007 -0.00034 -0.00026 2.14563 A18 2.02311 0.00005 -0.00014 0.00045 0.00031 2.02342 A19 2.12536 -0.00002 0.00004 -0.00016 -0.00012 2.12524 A20 2.12897 -0.00002 0.00012 -0.00023 -0.00011 2.12885 A21 2.02886 0.00003 -0.00016 0.00039 0.00023 2.02909 A22 2.16986 -0.00005 0.00009 -0.00024 -0.00015 2.16972 A23 2.02264 0.00006 -0.00007 0.00024 0.00017 2.02281 A24 2.09054 -0.00001 -0.00003 0.00000 -0.00003 2.09051 D1 1.23989 0.00004 0.00178 -0.00009 0.00169 1.24157 D2 -2.91808 0.00001 0.00176 -0.00029 0.00147 -2.91661 D3 -0.90027 0.00003 0.00163 0.00007 0.00170 -0.89857 D4 -2.93627 0.00003 0.00195 -0.00019 0.00176 -2.93451 D5 -0.81105 0.00000 0.00193 -0.00039 0.00155 -0.80950 D6 1.20676 0.00002 0.00180 -0.00002 0.00177 1.20854 D7 -0.90028 0.00002 0.00174 -0.00003 0.00171 -0.89857 D8 1.22494 -0.00001 0.00172 -0.00022 0.00150 1.22644 D9 -3.04043 0.00001 0.00159 0.00014 0.00172 -3.03871 D10 2.11113 0.00000 0.00224 0.00027 0.00251 2.11365 D11 -1.01220 0.00002 0.00257 0.00034 0.00291 -1.00929 D12 0.00970 -0.00001 0.00206 0.00031 0.00237 0.01207 D13 -3.11363 0.00002 0.00239 0.00038 0.00277 -3.11086 D14 -2.03980 0.00000 0.00235 0.00010 0.00245 -2.03735 D15 1.12006 0.00002 0.00268 0.00017 0.00285 1.12291 D16 0.24460 0.00002 -0.00043 0.00293 0.00250 0.24710 D17 -2.92506 0.00001 -0.00004 0.00228 0.00224 -2.92282 D18 -1.89104 0.00001 -0.00054 0.00309 0.00255 -1.88849 D19 1.22248 0.00000 -0.00015 0.00244 0.00229 1.22477 D20 2.38189 0.00003 -0.00012 0.00270 0.00257 2.38447 D21 -0.78777 0.00002 0.00027 0.00205 0.00232 -0.78546 D22 3.11485 -0.00001 0.00040 -0.00075 -0.00035 3.11450 D23 -0.02374 -0.00001 0.00026 -0.00097 -0.00071 -0.02444 D24 0.00243 0.00000 0.00000 -0.00008 -0.00008 0.00235 D25 -3.13616 0.00000 -0.00014 -0.00029 -0.00044 -3.13659 D26 -3.12991 0.00004 0.00039 0.00015 0.00054 -3.12937 D27 -0.00724 0.00002 0.00005 0.00008 0.00012 -0.00712 D28 0.01381 -0.00001 -0.00047 0.00049 0.00002 0.01383 D29 3.13648 -0.00004 -0.00081 0.00041 -0.00039 3.13609 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.010133 0.001800 NO RMS Displacement 0.002616 0.001200 NO Predicted change in Energy=-3.861286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177268 0.717682 -1.011006 2 6 0 -1.323343 1.071695 -1.121131 3 6 0 -2.257577 0.272339 -0.234992 4 6 0 -1.928132 -0.491951 0.785254 5 6 0 1.337267 -0.816845 -2.609984 6 6 0 0.486817 -0.628313 -1.623073 7 1 0 0.752744 1.482497 -1.520867 8 1 0 -1.456843 2.124686 -0.881781 9 1 0 -3.300250 0.384129 -0.479668 10 1 0 -2.677108 -0.997883 1.364267 11 1 0 1.518128 -1.791576 -3.021735 12 1 0 -0.051205 -1.464390 -1.215101 13 1 0 -1.631105 0.948088 -2.154894 14 1 0 0.477557 0.734694 0.031883 15 1 0 1.890139 -0.005676 -3.047673 16 1 0 -0.912379 -0.648532 1.092654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545732 0.000000 3 C 2.594030 1.515587 0.000000 4 C 3.020343 2.538713 1.316653 0.000000 5 C 2.501419 3.586379 4.444076 4.721867 0.000000 6 C 1.510678 2.533506 3.204628 3.413299 1.316360 7 H 1.084469 2.153761 3.489984 4.050153 2.610520 8 H 2.160250 1.088072 2.119127 3.138138 4.409800 9 H 3.533654 2.189151 1.076816 2.061614 5.242819 10 H 4.090543 3.506143 2.084971 1.073400 5.651783 11 H 3.483864 4.459213 5.126561 5.297065 1.073476 12 H 2.203472 2.838819 2.974041 2.910312 2.071923 13 H 2.152157 1.085663 2.129584 3.287310 3.483292 14 H 1.085394 2.164775 2.786746 2.803492 3.182112 15 H 2.757750 3.898559 5.019164 5.432033 1.074818 16 H 2.734822 2.833534 2.102428 1.072738 4.335754 6 7 8 9 10 6 C 0.000000 7 H 2.129949 0.000000 8 H 3.450555 2.388119 0.000000 9 H 4.083417 4.326346 2.566979 0.000000 10 H 4.367059 5.122516 4.035371 2.387124 0.000000 11 H 2.091181 3.682115 5.363485 5.866223 6.121027 12 H 1.074678 3.069848 3.868900 3.809748 3.710274 13 H 2.693226 2.523949 1.742288 2.431147 4.155168 14 H 2.144004 1.745271 2.551228 3.828369 3.837836 15 H 2.094391 2.416498 4.520157 5.804027 6.427241 16 H 3.055050 3.760906 3.447546 3.039822 1.819365 11 12 13 14 15 11 H 0.000000 12 H 2.415322 0.000000 13 H 4.263196 3.033042 0.000000 14 H 4.097488 2.582736 3.045322 0.000000 15 H 1.824419 3.042200 3.755779 3.468025 0.000000 16 H 4.913462 2.594798 3.689489 2.229455 5.040801 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506857 -0.573101 0.671222 2 6 0 0.655591 -1.090552 -0.206414 3 6 0 1.798619 -0.120352 -0.428229 4 6 0 2.038833 0.992267 0.233550 5 6 0 -2.614785 0.379562 -0.280711 6 6 0 -1.324920 0.480397 -0.038048 7 1 0 -1.147426 -1.409781 0.927564 8 1 0 1.066074 -1.991273 0.245367 9 1 0 2.484302 -0.417034 -1.203698 10 1 0 2.896647 1.597240 0.009163 11 1 0 -3.154313 1.149650 -0.798615 12 1 0 -0.786061 1.349597 -0.368281 13 1 0 0.253969 -1.384016 -1.171423 14 1 0 -0.110244 -0.178377 1.601260 15 1 0 -3.187014 -0.475945 0.028958 16 1 0 1.405179 1.350616 1.021482 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3722913 1.9581656 1.7379189 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 219.2060810479 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 -0.000014756 -0.000003045 0.000004194 2 6 0.000004058 0.000000602 -0.000010350 3 6 -0.000004798 -0.000001052 0.000000180 4 6 0.000003400 -0.000027350 0.000015108 5 6 0.000034699 -0.000009784 0.000012255 6 6 0.000001998 0.000001409 0.000014929 7 1 0.000003897 0.000000273 -0.000003607 8 1 0.000001623 -0.000001717 0.000000710 9 1 0.000000363 0.000006185 -0.000003319 10 1 0.000001419 0.000001446 -0.000003306 11 1 -0.000008252 0.000002280 -0.000002446 12 1 -0.000014640 -0.000000026 -0.000007157 13 1 -0.000003268 0.000009912 -0.000005184 14 1 0.000011055 0.000007541 -0.000001808 15 1 -0.000014827 0.000004710 -0.000010796 16 1 -0.000001971 0.000008619 0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034699 RMS 0.000009419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020354 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 0.21023 0.21940 Eigenvalues --- 0.22620 0.24868 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 --- 0.54262 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.73492432D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91529 0.05449 0.00655 0.01723 0.00645 Iteration 1 RMS(Cart)= 0.00061165 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92101 0.00000 -0.00006 0.00006 0.00000 2.92101 R2 2.85477 0.00000 0.00002 -0.00003 -0.00002 2.85475 R3 2.04935 0.00000 0.00001 0.00002 0.00002 2.04938 R4 2.05110 0.00000 0.00001 0.00001 0.00002 2.05112 R5 2.86404 0.00001 0.00000 0.00004 0.00004 2.86408 R6 2.05616 0.00000 0.00000 0.00001 0.00001 2.05617 R7 2.05160 0.00000 0.00002 -0.00001 0.00001 2.05161 R8 2.48811 0.00002 0.00001 0.00000 0.00001 2.48812 R9 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R10 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R11 2.02718 0.00000 0.00001 -0.00002 -0.00001 2.02717 R12 2.48756 0.00001 0.00000 -0.00001 0.00000 2.48756 R13 2.02858 0.00000 0.00000 -0.00001 -0.00001 2.02857 R14 2.03111 0.00000 0.00000 0.00000 0.00000 2.03112 R15 2.03085 0.00000 0.00001 0.00000 0.00001 2.03085 A1 1.95424 -0.00001 0.00001 0.00001 0.00003 1.95427 A2 1.89668 0.00000 0.00004 -0.00002 0.00002 1.89670 A3 1.91076 0.00001 0.00000 0.00004 0.00004 1.91080 A4 1.90619 0.00000 -0.00001 -0.00002 -0.00003 1.90617 A5 1.92471 0.00000 -0.00001 0.00003 0.00001 1.92472 A6 1.86907 0.00000 -0.00003 -0.00005 -0.00008 1.86899 A7 2.02192 -0.00001 -0.00003 0.00009 0.00006 2.02197 A8 1.90190 0.00000 0.00002 -0.00006 -0.00003 1.90186 A9 1.89333 0.00001 0.00003 0.00001 0.00004 1.89336 A10 1.88197 0.00001 0.00002 -0.00004 -0.00002 1.88195 A11 1.89858 0.00000 -0.00001 0.00000 0.00000 1.89857 A12 1.85966 0.00000 -0.00004 -0.00001 -0.00005 1.85961 A13 2.22054 0.00001 0.00000 0.00007 0.00006 2.22060 A14 1.99244 -0.00001 -0.00001 -0.00007 -0.00008 1.99236 A15 2.06987 0.00000 0.00001 0.00000 0.00002 2.06988 A16 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A17 2.14563 0.00000 0.00000 -0.00002 -0.00002 2.14561 A18 2.02342 0.00000 0.00000 0.00002 0.00002 2.02344 A19 2.12524 0.00000 0.00000 -0.00001 -0.00002 2.12522 A20 2.12885 0.00000 0.00001 -0.00001 0.00000 2.12885 A21 2.02909 0.00000 -0.00001 0.00003 0.00002 2.02911 A22 2.16972 0.00000 0.00002 0.00000 0.00002 2.16974 A23 2.02281 0.00000 -0.00003 0.00000 -0.00003 2.02278 A24 2.09051 0.00000 0.00001 0.00000 0.00000 2.09051 D1 1.24157 -0.00001 -0.00007 -0.00083 -0.00090 1.24067 D2 -2.91661 0.00000 -0.00005 -0.00086 -0.00091 -2.91751 D3 -0.89857 -0.00001 -0.00007 -0.00090 -0.00097 -0.89953 D4 -2.93451 0.00000 -0.00005 -0.00085 -0.00090 -2.93541 D5 -0.80950 0.00000 -0.00003 -0.00088 -0.00091 -0.81041 D6 1.20854 0.00000 -0.00005 -0.00092 -0.00097 1.20757 D7 -0.89857 0.00000 -0.00007 -0.00090 -0.00096 -0.89953 D8 1.22644 0.00000 -0.00004 -0.00093 -0.00097 1.22547 D9 -3.03871 0.00000 -0.00006 -0.00097 -0.00103 -3.03974 D10 2.11365 0.00000 0.00064 0.00040 0.00104 2.11469 D11 -1.00929 0.00000 0.00060 0.00059 0.00119 -1.00810 D12 0.01207 0.00000 0.00059 0.00042 0.00101 0.01308 D13 -3.11086 0.00000 0.00055 0.00061 0.00116 -3.10970 D14 -2.03735 0.00000 0.00065 0.00047 0.00112 -2.03623 D15 1.12291 0.00001 0.00061 0.00066 0.00127 1.12417 D16 0.24710 0.00000 -0.00052 0.00124 0.00072 0.24783 D17 -2.92282 0.00000 -0.00048 0.00101 0.00053 -2.92229 D18 -1.88849 0.00000 -0.00054 0.00128 0.00074 -1.88775 D19 1.22477 0.00000 -0.00051 0.00105 0.00054 1.22532 D20 2.38447 0.00000 -0.00050 0.00131 0.00081 2.38528 D21 -0.78546 0.00000 -0.00047 0.00108 0.00062 -0.78484 D22 3.11450 0.00000 0.00004 -0.00023 -0.00019 3.11431 D23 -0.02444 0.00001 0.00006 0.00008 0.00013 -0.02431 D24 0.00235 0.00000 0.00001 0.00001 0.00001 0.00236 D25 -3.13659 0.00001 0.00002 0.00031 0.00034 -3.13626 D26 -3.12937 0.00001 -0.00006 0.00029 0.00023 -3.12914 D27 -0.00712 0.00000 -0.00002 0.00009 0.00007 -0.00704 D28 0.01383 -0.00001 -0.00009 -0.00034 -0.00043 0.01340 D29 3.13609 -0.00002 -0.00005 -0.00054 -0.00059 3.13550 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001704 0.001800 YES RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-3.729425D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5457 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5107 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0845 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0854 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5156 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0881 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3167 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0727 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0735 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.97 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6718 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4785 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.2168 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.2776 -DE/DX = 0.0 ! ! A6 A(7,1,14) 107.0898 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8473 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.9706 -DE/DX = 0.0 ! ! A9 A(1,2,13) 108.4795 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.8287 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.7805 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.5507 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.2275 -DE/DX = 0.0 ! ! A14 A(2,3,9) 114.1587 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.5948 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.131 -DE/DX = 0.0 ! ! A17 A(3,4,16) 122.9357 -DE/DX = 0.0 ! ! A18 A(10,4,16) 115.9332 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.7672 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.9744 -DE/DX = 0.0 ! ! A21 A(11,5,15) 116.2584 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.3156 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.8985 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.7774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 71.1368 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.1092 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -51.484 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -168.1352 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -46.3812 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 69.244 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -51.4843 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 70.2697 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -174.1051 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 121.103 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -57.8279 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 0.6916 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -178.2392 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) -116.7314 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) 64.3378 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 14.1581 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -167.4652 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -108.2025 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 70.1743 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 136.6199 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -45.0033 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 178.4478 -DE/DX = 0.0 ! ! D23 D(2,3,4,16) -1.4004 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.1346 -DE/DX = 0.0 ! ! D25 D(9,3,4,16) -179.7136 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.2998 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.4079 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 0.7926 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) 179.6845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177268 0.717682 -1.011006 2 6 0 -1.323343 1.071695 -1.121131 3 6 0 -2.257577 0.272339 -0.234992 4 6 0 -1.928132 -0.491951 0.785254 5 6 0 1.337267 -0.816845 -2.609984 6 6 0 0.486817 -0.628313 -1.623073 7 1 0 0.752744 1.482497 -1.520867 8 1 0 -1.456843 2.124686 -0.881781 9 1 0 -3.300250 0.384129 -0.479668 10 1 0 -2.677108 -0.997883 1.364267 11 1 0 1.518128 -1.791576 -3.021735 12 1 0 -0.051205 -1.464390 -1.215101 13 1 0 -1.631105 0.948088 -2.154894 14 1 0 0.477557 0.734694 0.031883 15 1 0 1.890139 -0.005676 -3.047673 16 1 0 -0.912379 -0.648532 1.092654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545732 0.000000 3 C 2.594030 1.515587 0.000000 4 C 3.020343 2.538713 1.316653 0.000000 5 C 2.501419 3.586379 4.444076 4.721867 0.000000 6 C 1.510678 2.533506 3.204628 3.413299 1.316360 7 H 1.084469 2.153761 3.489984 4.050153 2.610520 8 H 2.160250 1.088072 2.119127 3.138138 4.409800 9 H 3.533654 2.189151 1.076816 2.061614 5.242819 10 H 4.090543 3.506143 2.084971 1.073400 5.651783 11 H 3.483864 4.459213 5.126561 5.297065 1.073476 12 H 2.203472 2.838819 2.974041 2.910312 2.071923 13 H 2.152157 1.085663 2.129584 3.287310 3.483292 14 H 1.085394 2.164775 2.786746 2.803492 3.182112 15 H 2.757750 3.898559 5.019164 5.432033 1.074818 16 H 2.734822 2.833534 2.102428 1.072738 4.335754 6 7 8 9 10 6 C 0.000000 7 H 2.129949 0.000000 8 H 3.450555 2.388119 0.000000 9 H 4.083417 4.326346 2.566979 0.000000 10 H 4.367059 5.122516 4.035371 2.387124 0.000000 11 H 2.091181 3.682115 5.363485 5.866223 6.121027 12 H 1.074678 3.069848 3.868900 3.809748 3.710274 13 H 2.693226 2.523949 1.742288 2.431147 4.155168 14 H 2.144004 1.745271 2.551228 3.828369 3.837836 15 H 2.094391 2.416498 4.520157 5.804027 6.427241 16 H 3.055050 3.760906 3.447546 3.039822 1.819365 11 12 13 14 15 11 H 0.000000 12 H 2.415322 0.000000 13 H 4.263196 3.033042 0.000000 14 H 4.097488 2.582736 3.045322 0.000000 15 H 1.824419 3.042200 3.755779 3.468025 0.000000 16 H 4.913462 2.594798 3.689489 2.229455 5.040801 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506857 -0.573101 0.671222 2 6 0 0.655591 -1.090552 -0.206414 3 6 0 1.798619 -0.120352 -0.428229 4 6 0 2.038833 0.992267 0.233550 5 6 0 -2.614785 0.379562 -0.280711 6 6 0 -1.324920 0.480397 -0.038048 7 1 0 -1.147426 -1.409781 0.927564 8 1 0 1.066074 -1.991273 0.245367 9 1 0 2.484302 -0.417034 -1.203698 10 1 0 2.896647 1.597240 0.009163 11 1 0 -3.154313 1.149650 -0.798615 12 1 0 -0.786061 1.349597 -0.368281 13 1 0 0.253969 -1.384016 -1.171423 14 1 0 -0.110244 -0.178377 1.601260 15 1 0 -3.187014 -0.475945 0.028958 16 1 0 1.405179 1.350616 1.021482 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3722913 1.9581656 1.7379189 ********************************************************************** 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 5.435359 0.254565 -0.071678 -0.004273 -0.080312 0.270665 2 C 0.254565 5.452517 0.264564 -0.069924 0.000540 -0.092516 3 C -0.071678 0.264564 5.257811 0.543330 0.000150 0.002006 4 C -0.004273 -0.069924 0.543330 5.213193 0.000082 -0.000779 5 C -0.080312 0.000540 0.000150 0.000082 5.197633 0.543247 6 C 0.270665 -0.092516 0.002006 -0.000779 0.543247 5.292454 7 H 0.396053 -0.039845 0.003142 -0.000040 0.001764 -0.051087 8 H -0.039093 0.384883 -0.049787 -0.000073 -0.000017 0.003913 9 H 0.002176 -0.040843 0.403748 -0.045098 0.000000 -0.000077 10 H 0.000041 0.002439 -0.051111 0.397770 0.000000 -0.000007 11 H 0.002684 -0.000076 0.000001 0.000000 0.396614 -0.051673 12 H -0.037762 -0.001407 0.002479 0.001909 -0.039354 0.396228 13 H -0.042950 0.381802 -0.047597 0.001859 0.000801 -0.001040 14 H 0.384667 -0.046601 -0.002218 0.000830 0.000440 -0.047941 15 H -0.001779 0.000034 -0.000001 0.000000 0.399622 -0.054723 16 H -0.000064 -0.002593 -0.051206 0.398276 0.000026 -0.000087 7 8 9 10 11 12 1 C 0.396053 -0.039093 0.002176 0.000041 0.002684 -0.037762 2 C -0.039845 0.384883 -0.040843 0.002439 -0.000076 -0.001407 3 C 0.003142 -0.049787 0.403748 -0.051111 0.000001 0.002479 4 C -0.000040 -0.000073 -0.045098 0.397770 0.000000 0.001909 5 C 0.001764 -0.000017 0.000000 0.000000 0.396614 -0.039354 6 C -0.051087 0.003913 -0.000077 -0.000007 -0.051673 0.396228 7 H 0.491197 -0.002528 -0.000028 0.000000 0.000067 0.002104 8 H -0.002528 0.502888 0.000123 -0.000059 0.000001 0.000018 9 H -0.000028 0.000123 0.460182 -0.002687 0.000000 -0.000002 10 H 0.000000 -0.000059 -0.002687 0.463670 0.000000 0.000034 11 H 0.000067 0.000001 0.000000 0.000000 0.467614 -0.001927 12 H 0.002104 0.000018 -0.000002 0.000034 -0.001927 0.440946 13 H -0.000652 -0.026777 -0.001423 -0.000046 -0.000012 0.000056 14 H -0.023886 -0.000841 0.000006 -0.000023 -0.000063 -0.000479 15 H 0.002424 -0.000002 0.000000 0.000000 -0.021929 0.002184 16 H 0.000021 0.000066 0.002263 -0.022119 0.000000 0.000121 13 14 15 16 1 C -0.042950 0.384667 -0.001779 -0.000064 2 C 0.381802 -0.046601 0.000034 -0.002593 3 C -0.047597 -0.002218 -0.000001 -0.051206 4 C 0.001859 0.000830 0.000000 0.398276 5 C 0.000801 0.000440 0.399622 0.000026 6 C -0.001040 -0.047941 -0.054723 -0.000087 7 H -0.000652 -0.023886 0.002424 0.000021 8 H -0.026777 -0.000841 -0.000002 0.000066 9 H -0.001423 0.000006 0.000000 0.002263 10 H -0.000046 -0.000023 0.000000 -0.022119 11 H -0.000012 -0.000063 -0.021929 0.000000 12 H 0.000056 -0.000479 0.002184 0.000121 13 H 0.505599 0.003362 0.000054 0.000039 14 H 0.003362 0.507650 0.000082 0.001450 15 H 0.000054 0.000082 0.472487 0.000000 16 H 0.000039 0.001450 0.000000 0.465386 Mulliken atomic charges: 1 1 C -0.468300 2 C -0.447539 3 C -0.203633 4 C -0.437061 5 C -0.421236 6 C -0.208582 7 H 0.221295 8 H 0.227285 9 H 0.221660 10 H 0.212097 11 H 0.208700 12 H 0.234852 13 H 0.226925 14 H 0.223567 15 H 0.201548 16 H 0.208422 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023439 2 C 0.006671 3 C 0.018027 4 C -0.016542 5 C -0.010987 6 C 0.026269 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= -2.7102 ZZZY= 2.5327 XXYY= -146.2841 XXZZ= -145.7777 YYZZ= -49.1392 XXYZ= -6.1491 YYXZ= 3.9299 ZZXY= -1.4528 N-N= 2.192060810479D+02 E-N=-9.765999630686D+02 KE= 2.312732232872D+02 1|1|UNPC-CHWS-LAP70|FOpt|RHF|3-21G|C6H10|AHL10|26-Nov-2012|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,0.1772677606,0.71 76815652,-1.0110063495|C,-1.323343256,1.071695338,-1.1211307923|C,-2.2 575765283,0.27233947,-0.2349923101|C,-1.9281322132,-0.4919513869,0.785 2538077|C,1.3372669224,-0.8168447204,-2.6099842998|C,0.486816639,-0.62 83130623,-1.6230732172|H,0.7527438094,1.4824971721,-1.5208674918|H,-1. 456843014,2.1246860382,-0.8817810497|H,-3.3002504513,0.3841292341,-0.4 796684012|H,-2.6771077438,-0.9978832019,1.3642669029|H,1.5181277835,-1 .7915762657,-3.0217353447|H,-0.0512046856,-1.4643898482,-1.215101333|H ,-1.6311049051,0.9480876907,-2.1548944018|H,0.4775572997,0.7346938759, 0.0318826716|H,1.8901385149,-0.0056758584,-3.0476730518|H,-0.912378552 3,-0.6485316305,1.0926538808||Version=EM64W-G09RevC.01|State=1-A|HF=-2 31.6896157|RMSD=2.314e-009|RMSF=9.419e-006|Dipole=-0.0951569,0.1456559 ,-0.0120965|Quadrupole=0.096076,0.385254,-0.4813301,0.2954823,-0.44194 91,-0.999077|PG=C01 [X(C6H10)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:01:31 2012.