Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66909/Gau-15626.inp -scrdir=/home/scan-user-1/run/66909/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15627. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64L-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3008237.cx1b/rwf -------------------------------- # 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; --------------- Hexa_gauche_opt --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.24788 -0.80178 0.7235 C 1.35804 -0.38991 -0.62151 C 1.58202 0.9464 -0.6478 C 0.56515 1.91029 -0.00865 C -0.84634 1.30105 -0.09865 C -0.87347 -0.04431 0.65026 H 0.22903 -1.73654 1.24385 H 2.06456 -1.05962 -1.06559 H 2.46537 1.33176 -1.11263 H 0.584 2.84505 -0.529 H -1.55286 1.97077 0.34543 H -1.77769 -0.38101 1.11278 H 1.1521 -0.46508 0.26098 H 0.47468 -0.77527 -0.15668 H -1.10169 1.1428 -1.12561 H 0.8205 2.06855 1.01831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3552 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,13) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 0.9093 estimate D2E/DX2 ! ! R5 R(2,3) 1.3552 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,13) 0.9093 estimate D2E/DX2 ! ! R8 R(2,14) 1.07 estimate D2E/DX2 ! ! R9 R(3,4) 1.54 estimate D2E/DX2 ! ! R10 R(3,9) 1.07 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,10) 1.07 estimate D2E/DX2 ! ! R13 R(4,16) 1.07 estimate D2E/DX2 ! ! R14 R(5,6) 1.54 estimate D2E/DX2 ! ! R15 R(5,11) 1.07 estimate D2E/DX2 ! ! R16 R(5,15) 1.07 estimate D2E/DX2 ! ! R17 R(6,12) 1.07 estimate D2E/DX2 ! ! R18 R(13,14) 0.8541 estimate D2E/DX2 ! ! A1 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(6,1,13) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,14) 97.9187 estimate D2E/DX2 ! ! A4 A(7,1,13) 120.0 estimate D2E/DX2 ! ! A5 A(7,1,14) 120.039 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A7 A(3,2,13) 97.9188 estimate D2E/DX2 ! ! A8 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(8,2,13) 120.0386 estimate D2E/DX2 ! ! A10 A(8,2,14) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A12 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,16) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A18 A(5,4,16) 109.4712 estimate D2E/DX2 ! ! A19 A(10,4,16) 109.4712 estimate D2E/DX2 ! ! A20 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A21 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A22 A(4,5,15) 109.4712 estimate D2E/DX2 ! ! A23 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A24 A(6,5,15) 109.4712 estimate D2E/DX2 ! ! A25 A(11,5,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A27 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A28 A(5,6,12) 120.0 estimate D2E/DX2 ! ! A29 A(1,13,2) 129.562 estimate D2E/DX2 ! ! A30 A(1,14,2) 129.5617 estimate D2E/DX2 ! ! D1 D(7,1,6,5) 179.9998 estimate D2E/DX2 ! ! D2 D(7,1,6,12) -0.0002 estimate D2E/DX2 ! ! D3 D(13,1,6,5) 0.0 estimate D2E/DX2 ! ! D4 D(13,1,6,12) -180.0 estimate D2E/DX2 ! ! D5 D(14,1,6,5) -48.4021 estimate D2E/DX2 ! ! D6 D(14,1,6,12) 131.5979 estimate D2E/DX2 ! ! D7 D(6,1,13,2) -69.8752 estimate D2E/DX2 ! ! D8 D(7,1,13,2) 110.125 estimate D2E/DX2 ! ! D9 D(6,1,14,2) 119.0339 estimate D2E/DX2 ! ! D10 D(7,1,14,2) -109.3934 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9998 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0002 estimate D2E/DX2 ! ! D13 D(13,2,3,4) -48.402 estimate D2E/DX2 ! ! D14 D(13,2,3,9) 131.598 estimate D2E/DX2 ! ! D15 D(14,2,3,4) 0.0002 estimate D2E/DX2 ! ! D16 D(14,2,3,9) -179.9998 estimate D2E/DX2 ! ! D17 D(3,2,13,1) 119.0337 estimate D2E/DX2 ! ! D18 D(8,2,13,1) -109.3937 estimate D2E/DX2 ! ! D19 D(3,2,14,1) -69.8754 estimate D2E/DX2 ! ! D20 D(8,2,14,1) 110.1246 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -30.0 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -150.0 estimate D2E/DX2 ! ! D23 D(2,3,4,16) 90.0 estimate D2E/DX2 ! ! D24 D(9,3,4,5) 150.0 estimate D2E/DX2 ! ! D25 D(9,3,4,10) 30.0 estimate D2E/DX2 ! ! D26 D(9,3,4,16) -90.0 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 60.0 estimate D2E/DX2 ! ! D28 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,15) -60.0 estimate D2E/DX2 ! ! D30 D(10,4,5,6) -180.0 estimate D2E/DX2 ! ! D31 D(10,4,5,11) -60.0 estimate D2E/DX2 ! ! D32 D(10,4,5,15) 60.0 estimate D2E/DX2 ! ! D33 D(16,4,5,6) -60.0 estimate D2E/DX2 ! ! D34 D(16,4,5,11) 60.0 estimate D2E/DX2 ! ! D35 D(16,4,5,15) 180.0 estimate D2E/DX2 ! ! D36 D(4,5,6,1) -30.0 estimate D2E/DX2 ! ! D37 D(4,5,6,12) 150.0 estimate D2E/DX2 ! ! D38 D(11,5,6,1) -150.0 estimate D2E/DX2 ! ! D39 D(11,5,6,12) 30.0 estimate D2E/DX2 ! ! D40 D(15,5,6,1) 90.0 estimate D2E/DX2 ! ! D41 D(15,5,6,12) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247883 -0.801781 0.723501 2 6 0 1.358040 -0.389907 -0.621512 3 6 0 1.582015 0.946398 -0.647795 4 6 0 0.565155 1.910290 -0.008650 5 6 0 -0.846344 1.301052 -0.098652 6 6 0 -0.873473 -0.044309 0.650260 7 1 0 0.229035 -1.736543 1.243852 8 1 0 2.064562 -1.059625 -1.065591 9 1 0 2.465375 1.331762 -1.112629 10 1 0 0.584004 2.845054 -0.528998 11 1 0 -1.552864 1.970769 0.345430 12 1 0 -1.777689 -0.381009 1.112780 13 1 0 1.152100 -0.465081 0.260981 14 1 0 0.474679 -0.775271 -0.156682 15 1 0 -1.101692 1.142797 -1.125615 16 1 0 0.820502 2.068546 1.018313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.791968 0.000000 3 C 2.591620 1.355200 0.000000 4 C 2.827019 2.509019 1.540000 0.000000 5 C 2.509019 2.827019 2.514809 1.540000 0.000000 6 C 1.355200 2.591620 2.948875 2.514809 1.540000 7 H 1.070000 2.562745 3.550642 3.870546 3.490808 8 H 2.562744 1.070000 2.105120 3.490808 3.870548 9 H 3.583385 2.105120 1.070000 2.272510 3.463607 10 H 3.870547 3.327561 2.148263 1.070000 2.148263 11 H 3.327561 3.870547 3.444314 2.148263 1.070000 12 H 2.105120 3.583385 4.018613 3.463607 2.272510 13 H 1.070000 0.909317 1.732909 2.461624 2.691159 14 H 0.909319 1.070000 2.105120 2.691159 2.461623 15 H 3.003658 2.941697 2.732978 2.148263 1.070000 16 H 2.941697 3.003658 2.148263 1.070000 2.148263 6 7 8 9 10 6 C 0.000000 7 H 2.105120 0.000000 8 H 3.550642 3.026698 0.000000 9 H 4.018613 4.468637 2.425200 0.000000 10 H 3.444314 4.925447 4.210285 2.483995 0.000000 11 H 2.148263 4.210284 4.925448 4.322095 2.468846 12 H 1.070000 2.425200 4.468637 5.088185 4.322095 13 H 2.105120 1.853294 1.716351 2.615366 3.450187 14 H 1.732909 1.716356 1.853294 3.052261 3.641061 15 H 2.148263 3.959268 3.857386 3.572092 2.468846 16 H 2.732978 3.857383 3.959266 2.790944 1.747303 11 12 13 14 15 11 H 0.000000 12 H 2.483995 0.000000 13 H 3.641061 3.052261 0.000000 14 H 3.450186 2.615366 0.854143 0.000000 15 H 1.747303 2.790944 3.096368 2.665100 0.000000 16 H 2.468846 3.572092 2.665102 3.096369 3.024610 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 -0.828511 -1.180888 0.341108 2 6 0 0.828514 -1.180886 -0.341108 3 6 0 1.474430 -0.040808 0.004698 4 6 0 0.668986 1.216596 0.381255 5 6 0 -0.668989 1.216594 -0.381255 6 6 0 -1.474430 -0.040811 -0.004698 7 1 0 -1.388136 -2.054539 0.602745 8 1 0 1.388140 -2.054537 -0.602739 9 1 0 2.544041 -0.014309 0.016095 10 1 0 1.228611 2.090248 0.119622 11 1 0 -1.228616 2.090245 -0.119621 12 1 0 -2.544041 -0.014315 -0.016095 13 1 0 0.241100 -1.207384 0.352505 14 1 0 -0.241097 -1.207384 -0.352509 15 1 0 -0.479370 1.216595 -1.434319 16 1 0 0.479367 1.216595 1.434320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373041 2.6292970 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 243.2857515283 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=4687468. SCF Done: E(RHF) = -231.009841386 A.U. after 16 cycles Convg = 0.6155D-08 -V/T = 1.9921 ********************************************************************** 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 -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63375 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99296 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.670519 -0.797750 -0.108052 0.030684 -0.131917 0.526016 2 C -0.797750 6.670523 0.526016 -0.131917 0.030684 -0.108052 3 C -0.108052 0.526016 5.484746 0.309623 -0.103940 0.023438 4 C 0.030684 -0.131917 0.309623 5.473726 0.210389 -0.103940 5 C -0.131917 0.030684 -0.103940 0.210389 5.473727 0.309623 6 C 0.526016 -0.108052 0.023438 -0.103940 0.309623 5.484745 7 H 0.337461 0.025017 0.002212 -0.000568 0.002787 -0.028927 8 H 0.025017 0.337461 -0.028927 0.002787 -0.000568 0.002212 9 H -0.000621 -0.041535 0.412172 -0.025382 0.002461 -0.000165 10 H -0.001362 0.004917 -0.040888 0.377190 -0.033481 0.004551 11 H 0.004917 -0.001362 0.004551 -0.033481 0.377189 -0.040888 12 H -0.041535 -0.000621 -0.000165 0.002461 -0.025382 0.412172 13 H 0.656747 -0.481884 -0.146138 0.020808 -0.013654 -0.005553 14 H -0.481880 0.656748 -0.005553 -0.013654 0.020809 -0.146138 15 H -0.004262 0.011675 -0.007446 -0.054040 0.391505 -0.057976 16 H 0.011675 -0.004262 -0.057976 0.391505 -0.054040 -0.007446 7 8 9 10 11 12 1 C 0.337461 0.025017 -0.000621 -0.001362 0.004917 -0.041535 2 C 0.025017 0.337461 -0.041535 0.004917 -0.001362 -0.000621 3 C 0.002212 -0.028927 0.412172 -0.040888 0.004551 -0.000165 4 C -0.000568 0.002787 -0.025382 0.377190 -0.033481 0.002461 5 C 0.002787 -0.000568 0.002461 -0.033481 0.377189 -0.025382 6 C -0.028927 0.002212 -0.000165 0.004551 -0.040888 0.412172 7 H 0.400724 -0.001514 0.000002 0.000008 -0.000079 -0.003486 8 H -0.001514 0.400725 -0.003486 -0.000079 0.000008 0.000002 9 H 0.000002 -0.003486 0.422575 -0.000976 -0.000044 0.000000 10 H 0.000008 -0.000079 -0.000976 0.502183 -0.003746 -0.000044 11 H -0.000079 0.000008 -0.000044 -0.003746 0.502183 -0.000976 12 H -0.003486 0.000002 0.000000 -0.000044 -0.000976 0.422575 13 H -0.033573 0.021145 -0.002574 -0.000690 0.000388 0.002209 14 H 0.021145 -0.033573 0.002209 0.000388 -0.000690 -0.002575 15 H 0.000050 -0.000124 0.000196 0.000467 -0.025563 0.000319 16 H -0.000124 0.000050 0.000319 -0.025563 0.000467 0.000196 13 14 15 16 1 C 0.656747 -0.481880 -0.004262 0.011675 2 C -0.481884 0.656748 0.011675 -0.004262 3 C -0.146138 -0.005553 -0.007446 -0.057976 4 C 0.020808 -0.013654 -0.054040 0.391505 5 C -0.013654 0.020809 0.391505 -0.054040 6 C -0.005553 -0.146138 -0.057976 -0.007446 7 H -0.033573 0.021145 0.000050 -0.000124 8 H 0.021145 -0.033573 -0.000124 0.000050 9 H -0.002574 0.002209 0.000196 0.000319 10 H -0.000690 0.000388 0.000467 -0.025563 11 H 0.000388 -0.000690 -0.025563 0.000467 12 H 0.002209 -0.002575 0.000319 0.000196 13 H 0.989374 -0.459110 -0.000915 0.004336 14 H -0.459110 0.989371 0.004336 -0.000915 15 H -0.000915 0.004336 0.503203 0.002980 16 H 0.004336 -0.000915 0.002980 0.503204 Mulliken atomic charges: 1 1 C -0.695657 2 C -0.695659 3 C -0.263672 4 C -0.456190 5 C -0.456191 6 C -0.263672 7 H 0.278867 8 H 0.278866 9 H 0.234849 10 H 0.217125 11 H 0.217125 12 H 0.234850 13 H 0.449085 14 H 0.449082 15 H 0.235596 16 H 0.235596 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032292 2 C 0.032292 3 C -0.028823 4 C -0.003469 5 C -0.003469 6 C -0.028822 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6378 ZZ= -42.9382 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6320 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1373 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3443 YYZ= 0.0000 XYZ= 1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2873 YYYY= -294.5710 ZZZZ= -82.1809 XXXY= 0.0000 XXXZ= -3.0039 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 1.9643 ZZZY= 0.0000 XXYY= -99.2796 XXZZ= -77.8033 YYZZ= -68.8506 XXYZ= 0.0000 YYXZ= -5.9512 ZZXY= 0.0000 N-N= 2.432857515283D+02 E-N=-1.024390531560D+03 KE= 2.328571851916D+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 -0.183045548 -0.036820151 0.447258427 2 6 0.168321778 0.071176724 -0.448893927 3 6 -0.016603944 0.032094799 -0.020463026 4 6 0.017993505 -0.018366525 -0.027761636 5 6 -0.000098265 -0.023386882 0.029746205 6 6 -0.012439868 0.035671459 0.017241755 7 1 0.007849943 -0.008199203 -0.008808038 8 1 0.000205251 -0.010595695 0.009701104 9 1 0.005994704 -0.001645530 0.009200475 10 1 0.004523655 0.012081796 -0.002350961 11 1 -0.011935638 0.005211844 0.001528948 12 1 -0.002632180 -0.006199907 -0.008827506 13 1 0.064052247 0.017166157 0.433582005 14 1 -0.041722535 -0.069269382 -0.431102488 15 1 -0.001440240 -0.000578175 -0.012656531 16 1 0.000977135 0.001658670 0.012605193 ------------------------------------------------------------------- Cartesian Forces: Max 0.448893927 RMS 0.134026259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.395525711 RMS 0.064231982 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.01142 0.01267 0.01460 0.01859 Eigenvalues --- 0.03256 0.03259 0.03846 0.04097 0.04225 Eigenvalues --- 0.05469 0.05494 0.06253 0.08540 0.08672 Eigenvalues --- 0.08722 0.11081 0.12301 0.13454 0.14691 Eigenvalues --- 0.16000 0.16000 0.17771 0.18254 0.19044 Eigenvalues --- 0.25099 0.26898 0.27725 0.27970 0.35218 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.48405 0.51060 Eigenvalues --- 0.52311 0.63743 RFO step: Lambda=-3.77425367D-01 EMin= 5.75365820D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.03110696 RMS(Int)= 0.00099301 Iteration 2 RMS(Cart)= 0.00061704 RMS(Int)= 0.00052092 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00052092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911 R2 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380 R3 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051 R4 1.71836 0.39552 0.00000 0.19273 0.19220 1.91056 R5 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911 R6 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380 R7 1.71836 0.39553 0.00000 0.19273 0.19220 1.91056 R8 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051 R9 2.91018 0.01797 0.00000 0.00217 0.00213 2.91231 R10 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224 R11 2.91018 0.02425 0.00000 0.01668 0.01683 2.92701 R12 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R13 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R14 2.91018 0.01797 0.00000 0.00217 0.00214 2.91231 R15 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R16 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R17 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224 R18 1.61410 0.13864 0.00000 0.08382 0.08727 1.70137 A1 2.09440 0.02514 0.00000 0.01537 0.01538 2.10977 A2 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488 A3 1.70900 -0.02278 0.00000 -0.00791 -0.00744 1.70157 A4 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853 A5 2.09508 0.00719 0.00000 -0.00268 -0.00250 2.09258 A6 2.09440 0.02514 0.00000 0.01537 0.01538 2.10977 A7 1.70901 -0.02278 0.00000 -0.00791 -0.00744 1.70157 A8 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488 A9 2.09507 0.00719 0.00000 -0.00268 -0.00250 2.09257 A10 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853 A11 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625 A12 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240 A13 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452 A14 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A15 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A16 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A17 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A18 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A19 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 A20 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A21 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A22 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A23 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A24 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A25 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 A26 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625 A27 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240 A28 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452 A29 2.26128 -0.00038 0.00000 -0.00308 -0.00170 2.25959 A30 2.26128 -0.00038 0.00000 -0.00308 -0.00169 2.25958 D1 3.14159 0.01783 0.00000 0.01347 0.01351 -3.12808 D2 0.00000 0.01475 0.00000 0.00698 0.00689 0.00689 D3 0.00000 0.01689 0.00000 0.01467 0.01405 0.01405 D4 -3.14159 0.01381 0.00000 0.00818 0.00743 -3.13416 D5 -0.84478 0.02469 0.00000 0.01350 0.01419 -0.83058 D6 2.29682 0.02161 0.00000 0.00702 0.00757 2.30439 D7 -1.21955 0.01386 0.00000 0.00467 0.00504 -1.21451 D8 1.92204 0.01292 0.00000 0.00587 0.00557 1.92761 D9 2.07753 -0.02209 0.00000 -0.01588 -0.01622 2.06132 D10 -1.90928 -0.00355 0.00000 -0.00409 -0.00388 -1.91315 D11 -3.14159 0.01783 0.00000 0.01347 0.01351 -3.12808 D12 0.00000 0.01475 0.00000 0.00698 0.00689 0.00689 D13 -0.84478 0.02469 0.00000 0.01350 0.01419 -0.83058 D14 2.29682 0.02161 0.00000 0.00702 0.00757 2.30439 D15 0.00000 0.01689 0.00000 0.01467 0.01405 0.01406 D16 -3.14159 0.01381 0.00000 0.00818 0.00743 -3.13416 D17 2.07753 -0.02209 0.00000 -0.01588 -0.01622 2.06131 D18 -1.90928 -0.00355 0.00000 -0.00409 -0.00388 -1.91316 D19 -1.21956 0.01386 0.00000 0.00467 0.00504 -1.21452 D20 1.92204 0.01292 0.00000 0.00587 0.00557 1.92761 D21 -0.52360 0.03167 0.00000 0.01683 0.01645 -0.50715 D22 -2.61799 0.01032 0.00000 0.00276 0.00257 -2.61543 D23 1.57080 0.01829 0.00000 0.00956 0.00942 1.58022 D24 2.61799 0.03475 0.00000 0.02332 0.02308 2.64107 D25 0.52360 0.01340 0.00000 0.00924 0.00920 0.53280 D26 -1.57080 0.02136 0.00000 0.01605 0.01605 -1.55474 D27 1.04720 0.03142 0.00000 0.01446 0.01401 1.06120 D28 3.14159 0.02264 0.00000 0.01298 0.01281 -3.12878 D29 -1.04720 0.01684 0.00000 0.00801 0.00775 -1.03945 D30 -3.14159 0.02264 0.00000 0.01298 0.01281 -3.12878 D31 -1.04720 0.01385 0.00000 0.01151 0.01162 -1.03558 D32 1.04720 0.00805 0.00000 0.00653 0.00656 1.05376 D33 -1.04720 0.01684 0.00000 0.00801 0.00775 -1.03945 D34 1.04720 0.00805 0.00000 0.00653 0.00656 1.05376 D35 3.14159 0.00226 0.00000 0.00156 0.00150 -3.14009 D36 -0.52360 0.03167 0.00000 0.01683 0.01645 -0.50715 D37 2.61799 0.03475 0.00000 0.02332 0.02308 2.64107 D38 -2.61799 0.01032 0.00000 0.00276 0.00257 -2.61543 D39 0.52360 0.01340 0.00000 0.00924 0.00920 0.53280 D40 1.57080 0.01829 0.00000 0.00956 0.00942 1.58022 D41 -1.57080 0.02136 0.00000 0.01605 0.01605 -1.55474 Item Value Threshold Converged? Maximum Force 0.395526 0.000450 NO RMS Force 0.064232 0.000300 NO Maximum Displacement 0.096172 0.001800 NO RMS Displacement 0.031395 0.001200 NO Predicted change in Energy=-1.579137D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215427 -0.817556 0.767491 2 6 0 1.393356 -0.380803 -0.665185 3 6 0 1.601470 0.962675 -0.670690 4 6 0 0.572025 1.907072 -0.019969 5 6 0 -0.849149 1.294785 -0.086882 6 6 0 -0.899452 -0.045362 0.672431 7 1 0 0.191378 -1.756738 1.281587 8 1 0 2.106447 -1.049294 -1.102857 9 1 0 2.484823 1.363564 -1.122513 10 1 0 0.592421 2.846102 -0.540992 11 1 0 -1.559844 1.966366 0.357583 12 1 0 -1.814438 -0.372444 1.120745 13 1 0 1.150237 -0.472548 0.311873 14 1 0 0.483111 -0.783130 -0.206845 15 1 0 -1.102622 1.136265 -1.118811 16 1 0 0.826100 2.064189 1.012026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.905474 0.000000 3 C 2.675576 1.359513 0.000000 4 C 2.858471 2.515007 1.541130 0.000000 5 C 2.515007 2.858471 2.540997 1.548906 0.000000 6 C 1.359513 2.675576 3.012429 2.540997 1.541130 7 H 1.070951 2.669807 3.632486 3.906719 3.502456 8 H 2.669805 1.070951 2.118912 3.502456 3.906719 9 H 3.671452 2.107905 1.070125 2.273719 3.491795 10 H 3.908536 3.327136 2.140630 1.074085 2.165855 11 H 3.327136 3.908535 3.472557 2.165855 1.074085 12 H 2.107905 3.671452 4.081692 3.491795 2.273719 13 H 1.095668 1.011022 1.796916 2.471243 2.698151 14 H 1.011024 1.095669 2.124551 2.698151 2.471242 15 H 3.018742 2.955872 2.746464 2.146169 1.074362 16 H 2.955872 3.018742 2.155474 1.074362 2.146169 6 7 8 9 10 6 C 0.000000 7 H 2.118912 0.000000 8 H 3.632486 3.139035 0.000000 9 H 4.081692 4.558056 2.442425 0.000000 10 H 3.472557 4.966767 4.216880 2.473311 0.000000 11 H 2.140630 4.216879 4.966768 4.348952 2.492714 12 H 1.070125 2.442424 4.558055 5.150686 4.348952 13 H 2.124551 1.873206 1.802341 2.685124 3.471596 14 H 1.796916 1.802346 1.873206 3.074670 3.646222 15 H 2.155474 3.975652 3.882660 3.594640 2.476003 16 H 2.746464 3.882657 3.975651 2.792578 1.754383 11 12 13 14 15 11 H 0.000000 12 H 2.473311 0.000000 13 H 3.646222 3.074670 0.000000 14 H 3.471595 2.685123 0.900326 0.000000 15 H 1.754383 2.792578 3.116169 2.651473 0.000000 16 H 2.476004 3.594641 2.651475 3.116170 3.020179 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 -0.885070 -1.184409 0.352647 2 6 0 0.885069 -1.184409 -0.352648 3 6 0 1.506136 -0.032410 0.015389 4 6 0 0.673588 1.211541 0.382174 5 6 0 -0.673587 1.211541 -0.382174 6 6 0 -1.506136 -0.032410 -0.015389 7 1 0 -1.451063 -2.059798 0.598169 8 1 0 1.451062 -2.059800 -0.598164 9 1 0 2.574735 0.007778 0.055991 10 1 0 1.239665 2.088530 0.128985 11 1 0 -1.239664 2.088531 -0.128984 12 1 0 -2.574734 0.007779 -0.055991 13 1 0 0.209189 -1.215620 0.398604 14 1 0 -0.209190 -1.215619 -0.398607 15 1 0 -0.466189 1.210777 -1.436328 16 1 0 0.466190 1.210776 1.436328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8625702 4.3158661 2.5580692 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 240.0058676333 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=4687468. SCF Done: E(RHF) = -231.171698053 A.U. after 14 cycles Convg = 0.8013D-08 -V/T = 1.9940 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 -0.169900763 -0.020017515 0.356524835 2 6 0.143986385 0.080482581 -0.359399839 3 6 -0.017547875 -0.005389128 -0.013488506 4 6 0.010165655 -0.016491868 -0.020973041 5 6 0.004182920 -0.016986495 0.022564216 6 6 0.015543871 0.010065376 0.013266133 7 1 -0.002119116 -0.007833473 -0.002459165 8 1 0.007039844 -0.003648173 0.003004671 9 1 0.007266322 0.002630914 0.011778204 10 1 0.001255755 0.008949955 -0.000308616 11 1 -0.007346245 0.005260394 -0.000366835 12 1 -0.006512249 -0.004390202 -0.011694464 13 1 0.023226300 0.005402788 0.295731861 14 1 -0.009776533 -0.036785164 -0.294238877 15 1 -0.003200925 -0.002525437 -0.008674764 16 1 0.003736655 0.001275446 0.008734188 ------------------------------------------------------------------- Cartesian Forces: Max 0.359399839 RMS 0.101279534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.294446705 RMS 0.048499878 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.62D-01 DEPred=-1.58D-01 R= 1.02D+00 SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2683D-01 Trust test= 1.02D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04185738 RMS(Int)= 0.02649750 Iteration 2 RMS(Cart)= 0.02340428 RMS(Int)= 0.00272065 Iteration 3 RMS(Cart)= 0.00069020 RMS(Int)= 0.00253526 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00253526 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00253526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478 R2 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740 R3 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437 R4 1.91056 0.29445 0.38439 0.00000 0.38098 2.29153 R5 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478 R6 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740 R7 1.91056 0.29445 0.38439 0.00000 0.38098 2.29153 R8 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437 R9 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R10 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271 R11 2.92701 0.01434 0.03366 0.00000 0.03478 2.96179 R12 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R13 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R14 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R15 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R16 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R17 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271 R18 1.70137 0.10008 0.17455 0.00000 0.19030 1.89167 A1 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082 A2 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480 A3 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869 A4 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757 A5 2.09258 0.01221 -0.00500 0.00000 -0.00411 2.08846 A6 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082 A7 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869 A8 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480 A9 2.09257 0.01221 -0.00500 0.00000 -0.00411 2.08846 A10 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757 A11 2.09625 0.00682 0.00370 0.00000 0.00279 2.09903 A12 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879 A13 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518 A14 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A15 1.89467 -0.02356 -0.03193 0.00000 -0.03235 1.86232 A16 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A17 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A18 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A19 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 A20 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A21 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A22 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A23 1.89467 -0.02356 -0.03194 0.00000 -0.03235 1.86232 A24 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A25 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 A26 2.09625 0.00682 0.00371 0.00000 0.00279 2.09903 A27 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879 A28 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518 A29 2.25959 0.01764 -0.00339 0.00000 0.00363 2.26322 A30 2.25958 0.01764 -0.00339 0.00000 0.00363 2.26321 D1 -3.12808 0.01363 0.02703 0.00000 0.02719 -3.10089 D2 0.00689 0.01070 0.01378 0.00000 0.01322 0.02010 D3 0.01405 0.00243 0.02811 0.00000 0.02477 0.03882 D4 -3.13416 -0.00050 0.01486 0.00000 0.01080 -3.12336 D5 -0.83058 0.02672 0.02839 0.00000 0.03176 -0.79882 D6 2.30439 0.02379 0.01514 0.00000 0.01779 2.32217 D7 -1.21451 0.01728 0.01007 0.00000 0.01191 -1.20261 D8 1.92761 0.00622 0.01114 0.00000 0.00956 1.93718 D9 2.06132 -0.01783 -0.03243 0.00000 -0.03426 2.02706 D10 -1.91315 -0.00308 -0.00775 0.00000 -0.00680 -1.91995 D11 -3.12808 0.01363 0.02703 0.00000 0.02719 -3.10089 D12 0.00689 0.01070 0.01378 0.00000 0.01322 0.02011 D13 -0.83058 0.02672 0.02839 0.00000 0.03176 -0.79882 D14 2.30439 0.02379 0.01514 0.00000 0.01779 2.32218 D15 0.01406 0.00243 0.02810 0.00000 0.02477 0.03883 D16 -3.13416 -0.00050 0.01486 0.00000 0.01080 -3.12336 D17 2.06131 -0.01783 -0.03243 0.00000 -0.03425 2.02706 D18 -1.91316 -0.00308 -0.00775 0.00000 -0.00680 -1.91995 D19 -1.21452 0.01728 0.01007 0.00000 0.01191 -1.20261 D20 1.92761 0.00622 0.01114 0.00000 0.00956 1.93717 D21 -0.50715 0.02388 0.03290 0.00000 0.03053 -0.47662 D22 -2.61543 0.00930 0.00514 0.00000 0.00402 -2.61140 D23 1.58022 0.01584 0.01884 0.00000 0.01801 1.59823 D24 2.64107 0.02679 0.04616 0.00000 0.04458 2.68565 D25 0.53280 0.01220 0.01840 0.00000 0.01807 0.55086 D26 -1.55474 0.01874 0.03210 0.00000 0.03206 -1.52269 D27 1.06120 0.02504 0.02801 0.00000 0.02544 1.08664 D28 -3.12878 0.01862 0.02562 0.00000 0.02467 -3.10411 D29 -1.03945 0.01414 0.01550 0.00000 0.01403 -1.02542 D30 -3.12878 0.01862 0.02562 0.00000 0.02467 -3.10411 D31 -1.03558 0.01220 0.02324 0.00000 0.02390 -1.01168 D32 1.05376 0.00772 0.01312 0.00000 0.01326 1.06701 D33 -1.03945 0.01414 0.01550 0.00000 0.01403 -1.02542 D34 1.05376 0.00772 0.01312 0.00000 0.01326 1.06701 D35 -3.14009 0.00323 0.00300 0.00000 0.00262 -3.13748 D36 -0.50715 0.02388 0.03290 0.00000 0.03053 -0.47661 D37 2.64107 0.02679 0.04616 0.00000 0.04458 2.68565 D38 -2.61543 0.00930 0.00514 0.00000 0.00402 -2.61140 D39 0.53280 0.01220 0.01840 0.00000 0.01807 0.55086 D40 1.58022 0.01584 0.01884 0.00000 0.01801 1.59823 D41 -1.55474 0.01874 0.03210 0.00000 0.03206 -1.52269 Item Value Threshold Converged? Maximum Force 0.294447 0.000450 NO RMS Force 0.048500 0.000300 NO Maximum Displacement 0.185131 0.001800 NO RMS Displacement 0.062997 0.001200 NO Predicted change in Energy=-1.856071D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146587 -0.849939 0.853241 2 6 0 1.467222 -0.360148 -0.750378 3 6 0 1.641163 0.996138 -0.716892 4 6 0 0.586099 1.899297 -0.043806 5 6 0 -0.854062 1.281186 -0.062029 6 6 0 -0.952623 -0.047379 0.717138 7 1 0 0.112951 -1.797662 1.354942 8 1 0 2.192677 -1.026578 -1.175347 9 1 0 2.522742 1.428089 -1.143435 10 1 0 0.608111 2.846441 -0.566979 11 1 0 -1.571811 1.957342 0.383983 12 1 0 -1.887967 -0.353884 1.137717 13 1 0 1.139601 -0.490617 0.409840 14 1 0 0.506878 -0.795698 -0.303355 15 1 0 -1.105125 1.121749 -1.103482 16 1 0 0.838846 2.054806 0.997834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134377 0.000000 3 C 2.847293 1.367805 0.000000 4 C 2.925092 2.526007 1.543341 0.000000 5 C 2.526007 2.925092 2.595428 1.567310 0.000000 6 C 1.367804 2.847292 3.142148 2.595429 1.543341 7 H 1.072852 2.886670 3.799111 3.980938 3.524517 8 H 2.886668 1.072852 2.146096 3.524517 3.980938 9 H 3.849966 2.113388 1.070374 2.276357 3.548778 10 H 3.986635 3.324744 2.124451 1.082255 2.200670 11 H 3.324744 3.986634 3.529737 2.200670 1.082255 12 H 2.113388 3.849965 4.209144 3.548778 2.276357 13 H 1.145336 1.212626 1.931717 2.494764 2.708623 14 H 1.212628 1.145336 2.160623 2.708623 2.494763 15 H 3.046819 2.989594 2.776208 2.141900 1.083087 16 H 2.989594 3.046818 2.169049 1.083087 2.141900 6 7 8 9 10 6 C 0.000000 7 H 2.146096 0.000000 8 H 3.799110 3.364846 0.000000 9 H 4.209144 4.738612 2.476965 0.000000 10 H 3.529737 5.050411 4.228621 2.451496 0.000000 11 H 2.124451 4.228621 5.050411 4.402099 2.539072 12 H 1.070374 2.476965 4.738611 5.275740 4.402099 13 H 2.160623 1.911960 1.977129 2.829695 3.517472 14 H 1.931716 1.977134 1.911961 3.116837 3.653070 15 H 2.169049 4.006309 3.936492 3.640997 2.489493 16 H 2.776208 3.936490 4.006307 2.795230 1.768775 11 12 13 14 15 11 H 0.000000 12 H 2.451496 0.000000 13 H 3.653070 3.116836 0.000000 14 H 3.517471 2.829694 1.001029 0.000000 15 H 1.768775 2.795229 3.150977 2.629707 0.000000 16 H 2.489493 3.640997 2.629709 3.150978 3.010838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001123 -1.190598 0.369657 2 6 0 1.001121 -1.190599 -0.369657 3 6 0 1.570658 -0.015092 0.036177 4 6 0 0.684281 1.200098 0.381937 5 6 0 -0.684279 1.200099 -0.381936 6 6 0 -1.570658 -0.015090 -0.036177 7 1 0 -1.577696 -2.069515 0.584322 8 1 0 1.577692 -2.069519 -0.584317 9 1 0 2.634593 0.053214 0.131450 10 1 0 1.261416 2.083996 0.143367 11 1 0 -1.261413 2.083998 -0.143366 12 1 0 -2.634593 0.053217 -0.131451 13 1 0 0.138021 -1.232105 0.481106 14 1 0 -0.138023 -1.232104 -0.481109 15 1 0 -0.444786 1.197960 -1.438211 16 1 0 0.444789 1.197959 1.438211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8526276 3.9066616 2.4170212 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 234.1785041675 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=4687468. SCF Done: E(RHF) = -231.377154829 A.U. after 14 cycles Convg = 0.3389D-08 -V/T = 1.9982 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 -0.092026617 0.016100163 0.185463325 2 6 0.058253483 0.062700305 -0.189208957 3 6 -0.021263670 -0.040153535 -0.003895260 4 6 0.004099908 -0.011578189 -0.008678318 5 6 0.005240500 -0.010215115 0.009714058 6 6 0.043564973 -0.011880370 0.006368569 7 1 -0.006409452 -0.003606648 0.001935810 8 1 0.007097062 0.002001799 -0.001859751 9 1 0.005021010 0.005158052 0.009565545 10 1 -0.004560140 0.003842634 0.003710387 11 1 0.000497584 0.005636171 -0.004160930 12 1 -0.006865088 -0.000855266 -0.009769937 13 1 -0.025398032 -0.011876809 0.180154515 14 1 0.032304057 -0.004236239 -0.179388332 15 1 -0.005797432 -0.003165622 -0.001388794 16 1 0.006241853 0.002128669 0.001438070 ------------------------------------------------------------------- Cartesian Forces: Max 0.189208957 RMS 0.057361551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.165769714 RMS 0.027391657 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68283. Iteration 1 RMS(Cart)= 0.05669972 RMS(Int)= 0.06509163 Iteration 2 RMS(Cart)= 0.02998952 RMS(Int)= 0.02971955 Iteration 3 RMS(Cart)= 0.02737475 RMS(Int)= 0.00517524 Iteration 4 RMS(Cart)= 0.00079367 RMS(Int)= 0.00507694 Iteration 5 RMS(Cart)= 0.00000428 RMS(Int)= 0.00507693 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00507693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893 R2 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344 R3 2.16437 0.00331 0.15795 0.00000 0.15426 2.31863 R4 2.29153 0.16577 0.64112 0.00000 0.63324 2.92477 R5 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893 R6 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344 R7 2.29153 0.16577 0.64112 0.00000 0.63324 2.92477 R8 2.16437 0.00331 0.15795 0.00000 0.15426 2.31863 R9 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R10 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351 R11 2.96179 -0.00271 0.05852 0.00000 0.06240 3.02419 R12 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R13 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R14 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R15 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R16 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R17 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351 R18 1.89167 0.05497 0.32024 0.00000 0.34788 2.23955 A1 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481 A2 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729 A3 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66869 A4 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101 A5 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306 A6 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481 A7 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66870 A8 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729 A9 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306 A10 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101 A11 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068 A12 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A13 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09778 A14 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A15 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A16 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A17 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A18 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A19 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 A20 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A21 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A22 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A23 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A24 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A25 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 A26 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068 A27 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A28 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09778 A29 2.26322 0.01253 0.00611 0.00000 0.01963 2.28285 A30 2.26321 0.01253 0.00611 0.00000 0.01963 2.28284 D1 -3.10089 0.00741 0.04576 0.00000 0.04592 -3.05498 D2 0.02010 0.00541 0.02224 0.00000 0.02065 0.04076 D3 0.03882 -0.00055 0.04169 0.00000 0.03416 0.07298 D4 -3.12336 -0.00254 0.01817 0.00000 0.00889 -3.11447 D5 -0.79882 0.01659 0.05345 0.00000 0.05913 -0.73969 D6 2.32217 0.01460 0.02993 0.00000 0.03387 2.35605 D7 -1.20261 0.01214 0.02003 0.00000 0.02354 -1.17907 D8 1.93718 0.00448 0.01609 0.00000 0.01280 1.94998 D9 2.02706 -0.00834 -0.05765 0.00000 -0.06156 1.96550 D10 -1.91995 -0.00346 -0.01144 0.00000 -0.01037 -1.93032 D11 -3.10089 0.00741 0.04576 0.00000 0.04592 -3.05497 D12 0.02011 0.00541 0.02224 0.00000 0.02065 0.04076 D13 -0.79882 0.01659 0.05345 0.00000 0.05913 -0.73969 D14 2.32218 0.01460 0.02993 0.00000 0.03387 2.35605 D15 0.03883 -0.00055 0.04169 0.00000 0.03416 0.07298 D16 -3.12336 -0.00254 0.01817 0.00000 0.00889 -3.11447 D17 2.02706 -0.00834 -0.05764 0.00000 -0.06156 1.96550 D18 -1.91995 -0.00346 -0.01144 0.00000 -0.01037 -1.93032 D19 -1.20261 0.01214 0.02004 0.00000 0.02354 -1.17908 D20 1.93717 0.00448 0.01609 0.00000 0.01280 1.94997 D21 -0.47662 0.01170 0.05138 0.00000 0.04425 -0.43236 D22 -2.61140 0.00761 0.00677 0.00000 0.00369 -2.60771 D23 1.59823 0.01047 0.03032 0.00000 0.02793 1.62616 D24 2.68565 0.01355 0.07501 0.00000 0.06981 2.75545 D25 0.55086 0.00946 0.03040 0.00000 0.02924 0.58011 D26 -1.52269 0.01233 0.05394 0.00000 0.05349 -1.46920 D27 1.08664 0.01213 0.04281 0.00000 0.03580 1.12244 D28 -3.10411 0.01049 0.04151 0.00000 0.03888 -3.06523 D29 -1.02542 0.00778 0.02361 0.00000 0.01952 -1.00589 D30 -3.10411 0.01049 0.04151 0.00000 0.03888 -3.06523 D31 -1.01168 0.00885 0.04022 0.00000 0.04197 -0.96971 D32 1.06701 0.00614 0.02231 0.00000 0.02261 1.08962 D33 -1.02542 0.00778 0.02361 0.00000 0.01952 -1.00589 D34 1.06701 0.00614 0.02231 0.00000 0.02261 1.08962 D35 -3.13748 0.00343 0.00441 0.00000 0.00325 -3.13423 D36 -0.47661 0.01170 0.05138 0.00000 0.04425 -0.43236 D37 2.68565 0.01355 0.07501 0.00000 0.06981 2.75546 D38 -2.61140 0.00761 0.00677 0.00000 0.00369 -2.60771 D39 0.55086 0.00946 0.03040 0.00000 0.02924 0.58011 D40 1.59823 0.01047 0.03032 0.00000 0.02793 1.62616 D41 -1.52269 0.01233 0.05394 0.00000 0.05349 -1.46920 Item Value Threshold Converged? Maximum Force 0.165770 0.000450 NO RMS Force 0.027392 0.000300 NO Maximum Displacement 0.288690 0.001800 NO RMS Displacement 0.107181 0.001200 NO Predicted change in Energy=-6.331223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019218 -0.906423 0.991855 2 6 0 1.600722 -0.317970 -0.888311 3 6 0 1.710183 1.055180 -0.796107 4 6 0 0.610939 1.881415 -0.087088 5 6 0 -0.859769 1.254427 -0.016625 6 6 0 -1.045658 -0.050389 0.793689 7 1 0 -0.027863 -1.867488 1.473545 8 1 0 2.344413 -0.982237 -1.292739 9 1 0 2.583344 1.539921 -1.182391 10 1 0 0.631290 2.841177 -0.615925 11 1 0 -1.585686 1.940898 0.433961 12 1 0 -2.011964 -0.317802 1.169642 13 1 0 1.104552 -0.527943 0.562608 14 1 0 0.563297 -0.808232 -0.453752 15 1 0 -1.110297 1.092545 -1.073093 16 1 0 0.864568 2.036063 0.969724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.526352 0.000000 3 C 3.147071 1.380589 0.000000 4 C 3.047342 2.541441 1.547161 0.000000 5 C 2.541441 3.047340 2.692944 1.600331 0.000000 6 C 1.380588 3.147070 3.368144 2.692944 1.547161 7 H 1.076052 3.260623 4.088290 4.110708 3.557953 8 H 3.260621 1.076052 2.190881 3.557952 4.110707 9 H 4.157726 2.122213 1.070794 2.281817 3.646306 10 H 4.123602 3.315750 2.094340 1.096005 2.258361 11 H 3.315750 4.123601 3.627715 2.258361 1.096005 12 H 2.122212 4.157724 4.427599 3.646306 2.281817 13 H 1.226967 1.547721 2.172366 2.543770 2.714942 14 H 1.547722 1.226967 2.214692 2.714942 2.543769 15 H 3.087991 3.061588 2.834295 2.134754 1.097768 16 H 3.061589 3.087990 2.189829 1.097769 2.134754 6 7 8 9 10 6 C 0.000000 7 H 2.190881 0.000000 8 H 4.088288 3.750158 0.000000 9 H 4.427599 5.048053 2.535852 0.000000 10 H 3.627715 5.193447 4.243979 2.413435 0.000000 11 H 2.094340 4.243978 5.193447 4.489342 2.612996 12 H 1.070794 2.535851 5.048051 5.486352 4.489342 13 H 2.214691 1.976499 2.277268 3.083490 3.600540 14 H 2.172365 2.277272 1.976499 3.182032 3.653643 15 H 2.189829 4.052015 4.035837 3.722241 2.509949 16 H 2.834296 4.035837 4.052013 2.798562 1.793575 11 12 13 14 15 11 H 0.000000 12 H 2.413434 0.000000 13 H 3.653643 3.182031 0.000000 14 H 3.600539 3.083488 1.185118 0.000000 15 H 1.793575 2.798561 3.194848 2.607192 0.000000 16 H 2.509950 3.722242 2.607194 3.194849 2.993897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203732 -1.198042 0.382944 2 6 0 1.203729 -1.198044 -0.382944 3 6 0 1.682702 0.015762 0.067927 4 6 0 0.706638 1.176135 0.375406 5 6 0 -0.706636 1.176136 -0.375405 6 6 0 -1.682701 0.015765 -0.067927 7 1 0 -1.792333 -2.083046 0.550886 8 1 0 1.792327 -2.083051 -0.550882 9 1 0 2.732341 0.134098 0.243581 10 1 0 1.297333 2.072521 0.154500 11 1 0 -1.297329 2.072523 -0.154499 12 1 0 -2.732340 0.134102 -0.243582 13 1 0 0.003666 -1.258910 0.592547 14 1 0 -0.003669 -1.258909 -0.592549 15 1 0 -0.423087 1.172197 -1.435915 16 1 0 0.423090 1.172196 1.435915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8732375 3.3107643 2.1872607 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 225.9026080071 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=4687468. SCF Done: E(RHF) = -231.522132462 A.U. after 13 cycles Convg = 0.5153D-08 -V/T = 2.0032 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 -0.009930695 0.055834565 0.043312985 2 6 -0.032013704 0.042031706 -0.047964811 3 6 -0.024570802 -0.076028529 0.005181540 4 6 0.000962269 -0.002118702 0.009354351 5 6 0.001188549 -0.002899795 -0.009115941 6 6 0.072088940 -0.034842373 0.000088574 7 1 -0.006996598 0.003002027 0.003020961 8 1 0.002763013 0.006875438 -0.003490699 9 1 0.001651897 0.006649415 0.006793226 10 1 -0.013238911 -0.003031531 0.010821366 11 1 0.011700703 0.006620573 -0.010991946 12 1 -0.005712872 0.002825821 -0.007243504 13 1 -0.069876338 -0.027824984 0.106867560 14 1 0.072013121 0.022839774 -0.106630462 15 1 -0.009484804 -0.003565190 0.009686325 16 1 0.009456233 0.003631785 -0.009689524 ------------------------------------------------------------------- Cartesian Forces: Max 0.106867560 RMS 0.034959366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066718640 RMS 0.018452289 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.017 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00041. Iteration 1 RMS(Cart)= 0.05704068 RMS(Int)= 0.06446752 Iteration 2 RMS(Cart)= 0.03099434 RMS(Int)= 0.02750075 Iteration 3 RMS(Cart)= 0.02678216 RMS(Int)= 0.00424244 Iteration 4 RMS(Cart)= 0.00057194 RMS(Int)= 0.00418658 Iteration 5 RMS(Cart)= 0.00000267 RMS(Int)= 0.00418658 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00418658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63043 R2 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949 R3 2.31863 -0.06672 0.15433 0.00000 0.15236 2.47099 R4 2.92477 0.06670 0.63350 0.00000 0.62775 3.55252 R5 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63043 R6 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949 R7 2.92477 0.06670 0.63350 0.00000 0.62775 3.55251 R8 2.31863 -0.06672 0.15433 0.00000 0.15236 2.47099 R9 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R10 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430 R11 3.02419 -0.02260 0.06243 0.00000 0.06719 3.09138 R12 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R13 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R14 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R15 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R16 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R17 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430 R18 2.23955 0.02748 0.34802 0.00000 0.36572 2.60527 A1 2.19481 -0.00268 0.05401 0.00000 0.05668 2.25149 A2 2.02729 -0.00221 -0.03752 0.00000 -0.04227 1.98502 A3 1.66869 -0.00735 -0.02000 0.00000 -0.02213 1.64656 A4 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627 A5 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847 A6 2.19481 -0.00268 0.05401 0.00000 0.05667 2.25148 A7 1.66870 -0.00735 -0.02000 0.00000 -0.02213 1.64656 A8 2.02729 -0.00221 -0.03752 0.00000 -0.04226 1.98502 A9 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847 A10 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627 A11 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A12 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A13 2.09778 -0.01520 0.00260 0.00000 0.00460 2.10237 A14 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A15 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A16 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A17 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A18 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A19 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 A20 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A21 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A22 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A23 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A24 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A25 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 A26 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A27 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A28 2.09778 -0.01520 0.00260 0.00000 0.00460 2.10237 A29 2.28285 0.00103 0.01964 0.00000 0.02830 2.31115 A30 2.28284 0.00103 0.01964 0.00000 0.02830 2.31115 D1 -3.05498 0.00261 0.04594 0.00000 0.04604 -3.00894 D2 0.04076 0.00228 0.02066 0.00000 0.01907 0.05983 D3 0.07298 0.00059 0.03417 0.00000 0.02777 0.10075 D4 -3.11447 0.00025 0.00890 0.00000 0.00080 -3.11367 D5 -0.73969 0.00539 0.05916 0.00000 0.06143 -0.67826 D6 2.35605 0.00506 0.03389 0.00000 0.03446 2.39050 D7 -1.17907 0.00749 0.02355 0.00000 0.02597 -1.15310 D8 1.94998 0.00557 0.01280 0.00000 0.01063 1.96061 D9 1.96550 0.00045 -0.06158 0.00000 -0.06433 1.90118 D10 -1.93032 -0.00356 -0.01037 0.00000 -0.01069 -1.94101 D11 -3.05497 0.00261 0.04594 0.00000 0.04604 -3.00893 D12 0.04076 0.00228 0.02066 0.00000 0.01907 0.05983 D13 -0.73969 0.00539 0.05916 0.00000 0.06143 -0.67826 D14 2.35605 0.00506 0.03389 0.00000 0.03446 2.39050 D15 0.07298 0.00059 0.03417 0.00000 0.02777 0.10076 D16 -3.11447 0.00025 0.00890 0.00000 0.00080 -3.11366 D17 1.96550 0.00045 -0.06158 0.00000 -0.06433 1.90117 D18 -1.93032 -0.00356 -0.01037 0.00000 -0.01069 -1.94101 D19 -1.17908 0.00749 0.02355 0.00000 0.02597 -1.15311 D20 1.94997 0.00557 0.01281 0.00000 0.01063 1.96060 D21 -0.43236 0.00238 0.04427 0.00000 0.03570 -0.39667 D22 -2.60771 0.00827 0.00369 0.00000 0.00031 -2.60740 D23 1.62616 0.00727 0.02794 0.00000 0.02507 1.65124 D24 2.75545 0.00231 0.06984 0.00000 0.06324 2.81869 D25 0.58011 0.00819 0.02926 0.00000 0.02785 0.60795 D26 -1.46920 0.00719 0.05351 0.00000 0.05261 -1.41659 D27 1.12244 0.00338 0.03581 0.00000 0.02790 1.15034 D28 -3.06523 0.00497 0.03890 0.00000 0.03583 -3.02939 D29 -1.00589 0.00351 0.01953 0.00000 0.01495 -0.99095 D30 -3.06523 0.00497 0.03890 0.00000 0.03583 -3.02939 D31 -0.96971 0.00657 0.04199 0.00000 0.04377 -0.92594 D32 1.08962 0.00511 0.02262 0.00000 0.02288 1.11251 D33 -1.00589 0.00351 0.01953 0.00000 0.01495 -0.99095 D34 1.08962 0.00511 0.02262 0.00000 0.02288 1.11251 D35 -3.13423 0.00364 0.00325 0.00000 0.00199 -3.13223 D36 -0.43236 0.00238 0.04427 0.00000 0.03570 -0.39666 D37 2.75546 0.00231 0.06984 0.00000 0.06324 2.81869 D38 -2.60771 0.00827 0.00369 0.00000 0.00031 -2.60740 D39 0.58011 0.00819 0.02926 0.00000 0.02785 0.60795 D40 1.62616 0.00727 0.02794 0.00000 0.02507 1.65124 D41 -1.46920 0.00719 0.05351 0.00000 0.05261 -1.41659 Item Value Threshold Converged? Maximum Force 0.066719 0.000450 NO RMS Force 0.018452 0.000300 NO Maximum Displacement 0.296758 0.001800 NO RMS Displacement 0.108751 0.001200 NO Predicted change in Energy=-2.033973D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120223 -0.963473 1.124801 2 6 0 1.742769 -0.267001 -1.020967 3 6 0 1.780454 1.117005 -0.877206 4 6 0 0.637223 1.856420 -0.133626 5 6 0 -0.861443 1.222003 0.032642 6 6 0 -1.141632 -0.052242 0.871938 7 1 0 -0.177402 -1.936506 1.588185 8 1 0 2.501450 -0.930717 -1.406547 9 1 0 2.638557 1.655144 -1.225867 10 1 0 0.651017 2.827891 -0.669928 11 1 0 -1.591555 1.921848 0.489501 12 1 0 -2.134848 -0.275134 1.205612 13 1 0 1.052687 -0.570219 0.701213 14 1 0 0.634413 -0.810874 -0.590221 15 1 0 -1.114936 1.056883 -1.037888 16 1 0 0.894756 2.012115 0.937352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.925771 0.000000 3 C 3.456732 1.391962 0.000000 4 C 3.179490 2.553139 1.551330 0.000000 5 C 2.553140 3.179488 2.796153 1.635887 0.000000 6 C 1.391961 3.456729 3.600727 2.796153 1.551330 7 H 1.079254 3.644445 4.385805 4.244353 3.586615 8 H 3.644443 1.079254 2.234547 3.586614 4.244352 9 H 4.471427 2.130507 1.071214 2.288852 3.744524 10 H 4.265009 3.300531 2.060515 1.109759 2.315171 11 H 3.300530 4.265007 3.726407 2.315171 1.109759 12 H 2.130506 4.471425 4.648202 3.744524 2.288852 13 H 1.307590 1.879910 2.422349 2.599642 2.706093 14 H 1.879910 1.307590 2.261081 2.706093 2.599641 15 H 3.122261 3.149512 2.900468 2.127677 1.112456 16 H 3.149514 3.122260 2.208689 1.112456 2.127677 6 7 8 9 10 6 C 0.000000 7 H 2.234547 0.000000 8 H 4.385802 4.142014 0.000000 9 H 4.648202 5.361760 2.595789 0.000000 10 H 3.726407 5.337118 4.253686 2.373756 0.000000 11 H 2.060515 4.253685 5.337117 4.572468 2.682223 12 H 1.071214 2.595788 5.361756 5.694161 4.572468 13 H 2.261079 2.041220 2.582930 3.343780 3.686260 14 H 2.422347 2.582933 2.041220 3.240661 3.639675 15 H 2.208689 4.090918 4.143031 3.805517 2.527935 16 H 2.900470 4.143032 4.090916 2.801391 1.818859 11 12 13 14 15 11 H 0.000000 12 H 2.373755 0.000000 13 H 3.639674 3.240659 0.000000 14 H 3.686258 3.343777 1.378648 0.000000 15 H 1.818859 2.801390 3.220329 2.597911 0.000000 16 H 2.527936 3.805519 2.597913 3.220330 2.975383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412121 -1.200935 0.382038 2 6 0 1.412117 -1.200937 -0.382038 3 6 0 1.797898 0.048835 0.094200 4 6 0 0.733569 1.145288 0.361816 5 6 0 -0.733566 1.145289 -0.361816 6 6 0 -1.797897 0.048837 -0.094200 7 1 0 -2.007125 -2.092156 0.510424 8 1 0 2.007119 -2.092161 -0.510420 9 1 0 2.827118 0.220488 0.336560 10 1 0 1.332610 2.055331 0.150780 11 1 0 -1.332606 2.055333 -0.150780 12 1 0 -2.827117 0.220493 -0.336561 13 1 0 -0.140385 -1.282950 0.674877 14 1 0 0.140382 -1.282949 -0.674878 15 1 0 -0.416636 1.140156 -1.428159 16 1 0 0.416639 1.140156 1.428160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9449387 2.8196134 1.9734737 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 218.9710350118 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=4687468. SCF Done: E(RHF) = -231.545384519 A.U. after 13 cycles Convg = 0.3736D-08 -V/T = 2.0062 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 0.023250934 0.076951460 -0.015536418 2 6 -0.072200936 0.037260955 0.010107580 3 6 -0.023410915 -0.103172267 0.007877193 4 6 0.002254085 0.009392100 0.026191637 5 6 -0.007444434 0.002717876 -0.026767361 6 6 0.090999768 -0.054528363 -0.000381064 7 1 -0.007081760 0.008243185 0.002585960 8 1 -0.000981346 0.010569438 -0.003480415 9 1 -0.001039812 0.007826428 0.005370185 10 1 -0.021086001 -0.008556661 0.018133561 11 1 0.021361626 0.007913718 -0.018102976 12 1 -0.004754648 0.005693346 -0.006012748 13 1 -0.087048539 -0.035109756 0.068789042 14 1 0.087822735 0.033303646 -0.068703070 15 1 -0.012876576 -0.003698339 0.019649811 16 1 0.012235820 0.005193235 -0.019720916 ------------------------------------------------------------------- Cartesian Forces: Max 0.103172267 RMS 0.037587483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.096591707 RMS 0.021470086 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00868 0.01387 0.01492 0.02069 Eigenvalues --- 0.02847 0.02961 0.03317 0.03548 0.03674 Eigenvalues --- 0.04311 0.05170 0.05443 0.06562 0.10530 Eigenvalues --- 0.10606 0.11515 0.12675 0.13082 0.13894 Eigenvalues --- 0.15749 0.15917 0.15975 0.18009 0.19290 Eigenvalues --- 0.22272 0.26783 0.27388 0.28109 0.29271 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.39316 0.50722 Eigenvalues --- 0.52452 0.53542 RFO step: Lambda=-8.37925692D-02 EMin= 4.60847825D-03 Quartic linear search produced a step of -0.20607. Iteration 1 RMS(Cart)= 0.06050376 RMS(Int)= 0.00216078 Iteration 2 RMS(Cart)= 0.00201238 RMS(Int)= 0.00105095 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00105095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63043 -0.07754 -0.00443 -0.11522 -0.11932 2.51110 R2 2.03949 -0.00595 -0.00125 -0.00876 -0.01001 2.02948 R3 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26671 R4 3.55252 0.02124 -0.12936 0.13165 0.00101 3.55353 R5 2.63043 -0.07754 -0.00443 -0.11522 -0.11932 2.51110 R6 2.03949 -0.00595 -0.00125 -0.00876 -0.01001 2.02948 R7 3.55251 0.02124 -0.12936 0.13165 0.00101 3.55353 R8 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26671 R9 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90036 R10 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758 R11 3.09138 -0.03326 -0.01385 -0.06847 -0.08241 3.00897 R12 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R13 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R14 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90037 R15 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R16 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R17 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758 R18 2.60527 0.01809 -0.07536 0.09229 0.01850 2.62377 A1 2.25149 -0.00488 -0.01168 -0.01040 -0.02167 2.22981 A2 1.98502 0.00113 0.00871 -0.00775 0.00086 1.98588 A3 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952 A4 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677 A5 2.07847 0.00831 0.00095 0.03001 0.03125 2.10972 A6 2.25148 -0.00488 -0.01168 -0.01040 -0.02167 2.22981 A7 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952 A8 1.98502 0.00113 0.00871 -0.00775 0.00086 1.98588 A9 2.07847 0.00831 0.00095 0.03001 0.03125 2.10972 A10 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677 A11 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266 A12 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884 A13 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022 A14 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07205 A15 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A16 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A17 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A18 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A19 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 A20 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07206 A21 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A22 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A23 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A24 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A25 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 A26 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266 A27 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884 A28 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022 A29 2.31115 -0.00207 -0.00583 -0.00302 -0.00829 2.30286 A30 2.31115 -0.00207 -0.00583 -0.00302 -0.00829 2.30286 D1 -3.00894 0.00067 -0.00949 -0.00412 -0.01425 -3.02319 D2 0.05983 0.00147 -0.00393 0.00234 -0.00140 0.05843 D3 0.10075 0.00086 -0.00572 -0.01844 -0.02430 0.07645 D4 -3.11367 0.00166 -0.00017 -0.01198 -0.01146 -3.12512 D5 -0.67826 0.00226 -0.01266 -0.00426 -0.01584 -0.69410 D6 2.39050 0.00305 -0.00710 0.00220 -0.00299 2.38751 D7 -1.15310 0.00698 -0.00535 0.05346 0.04768 -1.10542 D8 1.96061 0.00698 -0.00219 0.04046 0.03786 1.99846 D9 1.90118 0.00205 0.01326 -0.01647 -0.00413 1.89704 D10 -1.94101 -0.00391 0.00220 -0.03776 -0.03610 -1.97711 D11 -3.00893 0.00067 -0.00949 -0.00412 -0.01425 -3.02318 D12 0.05983 0.00147 -0.00393 0.00234 -0.00140 0.05843 D13 -0.67826 0.00226 -0.01266 -0.00426 -0.01584 -0.69410 D14 2.39050 0.00305 -0.00710 0.00220 -0.00299 2.38751 D15 0.10076 0.00086 -0.00572 -0.01844 -0.02430 0.07645 D16 -3.11366 0.00166 -0.00017 -0.01198 -0.01146 -3.12512 D17 1.90117 0.00205 0.01326 -0.01647 -0.00413 1.89704 D18 -1.94101 -0.00391 0.00220 -0.03776 -0.03610 -1.97711 D19 -1.15311 0.00698 -0.00535 0.05346 0.04768 -1.10542 D20 1.96060 0.00698 -0.00219 0.04046 0.03786 1.99846 D21 -0.39667 -0.00143 -0.00736 -0.00682 -0.01391 -0.41058 D22 -2.60740 0.01009 -0.00006 0.05061 0.05253 -2.55488 D23 1.65124 0.00727 -0.00517 0.04845 0.04432 1.69556 D24 2.81869 -0.00305 -0.01303 -0.01634 -0.02925 2.78944 D25 0.60795 0.00847 -0.00574 0.04109 0.03719 0.64514 D26 -1.41659 0.00565 -0.01084 0.03893 0.02898 -1.38761 D27 1.15034 0.00150 -0.00575 0.03449 0.02764 1.17798 D28 -3.02939 0.00401 -0.00738 0.03787 0.03141 -2.99798 D29 -0.99095 0.00245 -0.00308 0.02350 0.02003 -0.97092 D30 -3.02939 0.00401 -0.00738 0.03787 0.03141 -2.99798 D31 -0.92594 0.00653 -0.00902 0.04125 0.03518 -0.89076 D32 1.11251 0.00497 -0.00472 0.02688 0.02380 1.13631 D33 -0.99095 0.00245 -0.00308 0.02350 0.02003 -0.97092 D34 1.11251 0.00497 -0.00472 0.02688 0.02380 1.13631 D35 -3.13223 0.00341 -0.00041 0.01250 0.01242 -3.11981 D36 -0.39666 -0.00143 -0.00736 -0.00682 -0.01392 -0.41058 D37 2.81869 -0.00305 -0.01303 -0.01634 -0.02925 2.78944 D38 -2.60740 0.01009 -0.00006 0.05061 0.05253 -2.55488 D39 0.60795 0.00847 -0.00574 0.04109 0.03719 0.64515 D40 1.65124 0.00727 -0.00517 0.04845 0.04432 1.69556 D41 -1.41659 0.00565 -0.01084 0.03893 0.02898 -1.38761 Item Value Threshold Converged? Maximum Force 0.096592 0.000450 NO RMS Force 0.021470 0.000300 NO Maximum Displacement 0.176200 0.001800 NO RMS Displacement 0.061208 0.001200 NO Predicted change in Energy=-5.323099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075284 -0.917320 1.110661 2 6 0 1.677907 -0.266669 -1.009037 3 6 0 1.717960 1.049795 -0.832742 4 6 0 0.625688 1.835569 -0.094410 5 6 0 -0.837064 1.212885 -0.005150 6 6 0 -1.048391 -0.056770 0.830883 7 1 0 -0.160259 -1.870233 1.598634 8 1 0 2.442076 -0.898454 -1.421681 9 1 0 2.572388 1.605075 -1.168643 10 1 0 0.578635 2.803994 -0.598104 11 1 0 -1.521855 1.952006 0.417379 12 1 0 -2.051023 -0.266262 1.150348 13 1 0 1.004468 -0.570200 0.720246 14 1 0 0.668335 -0.777535 -0.610840 15 1 0 -1.128857 1.025805 -1.045552 16 1 0 0.926563 2.001459 0.946999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826684 0.000000 3 C 3.295766 1.328819 0.000000 4 C 3.085767 2.522521 1.534807 0.000000 5 C 2.522522 3.085765 2.690660 1.592277 0.000000 6 C 1.328819 3.295765 3.412452 2.690660 1.534807 7 H 1.073956 3.570745 4.238615 4.149347 3.540593 8 H 3.570744 1.073956 2.160293 3.540593 4.149346 9 H 4.309046 2.080624 1.072947 2.235341 3.623796 10 H 4.146766 3.287284 2.104835 1.092598 2.210752 11 H 3.287284 4.146765 3.587922 2.210753 1.092598 12 H 2.080623 4.309044 4.457564 3.623796 2.235341 13 H 1.199492 1.880444 2.354830 2.568047 2.663988 14 H 1.880445 1.199492 2.118982 2.663988 2.568046 15 H 3.087880 3.090266 2.854860 2.153791 1.096621 16 H 3.090267 3.087879 2.167821 1.096621 2.153791 6 7 8 9 10 6 C 0.000000 7 H 2.160293 0.000000 8 H 4.238613 4.103511 0.000000 9 H 4.457564 5.215645 2.519656 0.000000 10 H 3.587922 5.217281 4.225969 2.395408 0.000000 11 H 2.104835 4.225969 5.217280 4.404391 2.483777 12 H 1.072947 2.519656 5.215643 5.500505 4.404391 13 H 2.118982 1.954032 2.600446 3.279954 3.647543 14 H 2.354829 2.600449 1.954032 3.100547 3.582675 15 H 2.167821 4.039422 4.073795 3.748323 2.505533 16 H 2.854861 4.073795 4.039420 2.709576 1.775517 11 12 13 14 15 11 H 0.000000 12 H 2.395407 0.000000 13 H 3.582675 3.100547 0.000000 14 H 3.647542 3.279953 1.388439 0.000000 15 H 1.775517 2.709576 3.196303 2.582810 0.000000 16 H 2.505533 3.748323 2.582812 3.196303 3.024386 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356981 -1.169088 0.395147 2 6 0 1.356979 -1.169089 -0.395147 3 6 0 1.703567 0.016310 0.095226 4 6 0 0.695031 1.135507 0.388291 5 6 0 -0.695029 1.135507 -0.388291 6 6 0 -1.703566 0.016312 -0.095226 7 1 0 -1.981414 -2.031967 0.532646 8 1 0 1.981409 -2.031970 -0.532643 9 1 0 2.727058 0.204593 0.356436 10 1 0 1.229036 2.065278 0.178213 11 1 0 -1.229034 2.065279 -0.178212 12 1 0 -2.727057 0.204597 -0.356437 13 1 0 -0.192133 -1.258250 0.667102 14 1 0 0.192131 -1.258249 -0.667104 15 1 0 -0.425287 1.123969 -1.451157 16 1 0 0.425289 1.123968 1.451158 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0486817 3.0547068 2.1204846 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 224.9343125182 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=4687468. SCF Done: E(RHF) = -231.613491439 A.U. after 11 cycles Convg = 0.4770D-08 -V/T = 2.0030 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 0.048025332 0.036445283 -0.001272976 2 6 -0.059533571 -0.009593198 -0.000003339 3 6 -0.004407881 -0.022272940 0.002649931 4 6 -0.005116246 -0.001415546 0.008597923 5 6 0.004849868 0.002036941 -0.008627542 6 6 0.019231569 -0.012314653 -0.001005901 7 1 -0.005224323 0.004639207 0.003474502 8 1 0.000372059 0.006681924 -0.004012813 9 1 0.001222031 0.004677633 0.003927535 10 1 -0.007277444 -0.002672964 0.007348556 11 1 0.007207501 0.002836242 -0.007356307 12 1 -0.004089419 0.002012738 -0.004245455 13 1 -0.064639946 -0.031480632 0.064367148 14 1 0.069580843 0.019952492 -0.063819033 15 1 -0.005326926 -0.001613896 0.008246447 16 1 0.005126554 0.002081369 -0.008268677 ------------------------------------------------------------------- Cartesian Forces: Max 0.069580843 RMS 0.024053912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070306995 RMS 0.012271475 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.81D-02 DEPred=-5.32D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4478D+00 Trust test= 1.28D+00 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00910 0.01441 0.01541 0.02091 Eigenvalues --- 0.02935 0.03177 0.03381 0.03707 0.03765 Eigenvalues --- 0.04566 0.05284 0.05542 0.06593 0.10069 Eigenvalues --- 0.10082 0.11615 0.12295 0.12811 0.13369 Eigenvalues --- 0.15644 0.15804 0.15954 0.18062 0.18761 Eigenvalues --- 0.20048 0.22980 0.26882 0.27197 0.28017 Eigenvalues --- 0.29201 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37239 0.37627 0.50339 Eigenvalues --- 0.51786 0.61847 RFO step: Lambda=-3.20371651D-02 EMin= 5.00928404D-03 Quartic linear search produced a step of 0.74833. Iteration 1 RMS(Cart)= 0.04820314 RMS(Int)= 0.01400278 Iteration 2 RMS(Cart)= 0.01162346 RMS(Int)= 0.00300427 Iteration 3 RMS(Cart)= 0.00012338 RMS(Int)= 0.00299756 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00299756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664 R2 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018 R3 2.26671 -0.07031 -0.15287 -0.13330 -0.28469 1.98202 R4 3.55353 0.02446 0.00076 0.21890 0.21154 3.76507 R5 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664 R6 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018 R7 3.55353 0.02446 0.00076 0.21890 0.21154 3.76507 R8 2.26671 -0.07031 -0.15287 -0.13330 -0.28469 1.98202 R9 2.90036 -0.00491 -0.02337 -0.00233 -0.02474 2.87563 R10 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709 R11 3.00897 -0.01674 -0.06167 -0.01459 -0.07535 2.93362 R12 2.06471 -0.00544 -0.02427 0.00307 -0.02119 2.04352 R13 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R14 2.90037 -0.00491 -0.02337 -0.00233 -0.02474 2.87563 R15 2.06471 -0.00544 -0.02427 0.00307 -0.02119 2.04352 R16 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R17 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709 R18 2.62377 0.02121 0.01385 0.16492 0.19570 2.81947 A1 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195 A2 1.98588 0.00357 0.00064 0.02371 0.02399 2.00987 A3 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622 A4 2.06677 0.00120 0.01534 -0.01049 0.00389 2.07066 A5 2.10972 0.00483 0.02338 0.01674 0.04300 2.15272 A6 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195 A7 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622 A8 1.98588 0.00357 0.00064 0.02371 0.02399 2.00987 A9 2.10972 0.00483 0.02338 0.01674 0.04300 2.15271 A10 2.06677 0.00120 0.01534 -0.01049 0.00389 2.07066 A11 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202 A12 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190 A13 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834 A14 2.07205 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A15 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A16 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A17 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830 A18 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A19 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 A20 2.07206 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A21 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830 A22 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A23 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A24 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A25 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 A26 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202 A27 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190 A28 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834 A29 2.30286 0.00029 -0.00620 -0.00044 -0.00086 2.30200 A30 2.30286 0.00029 -0.00620 -0.00044 -0.00086 2.30200 D1 -3.02319 -0.00098 -0.01066 -0.01915 -0.03068 -3.05386 D2 0.05843 -0.00052 -0.00105 -0.01837 -0.01969 0.03874 D3 0.07645 -0.00138 -0.01819 -0.00733 -0.02975 0.04670 D4 -3.12512 -0.00092 -0.00857 -0.00655 -0.01876 3.13930 D5 -0.69410 0.00124 -0.01185 0.00323 -0.00356 -0.69766 D6 2.38751 0.00170 -0.00224 0.00402 0.00743 2.39494 D7 -1.10542 0.00534 0.03568 0.04606 0.08179 -1.02363 D8 1.99846 0.00482 0.02833 0.05652 0.08176 2.08022 D9 1.89704 0.00001 -0.00309 -0.03700 -0.04351 1.85353 D10 -1.97711 -0.00404 -0.02701 -0.03585 -0.06329 -2.04040 D11 -3.02318 -0.00098 -0.01066 -0.01916 -0.03068 -3.05386 D12 0.05843 -0.00052 -0.00105 -0.01837 -0.01969 0.03874 D13 -0.69410 0.00124 -0.01185 0.00323 -0.00356 -0.69766 D14 2.38751 0.00170 -0.00224 0.00402 0.00743 2.39494 D15 0.07645 -0.00138 -0.01819 -0.00733 -0.02975 0.04670 D16 -3.12512 -0.00092 -0.00857 -0.00655 -0.01876 3.13930 D17 1.89704 0.00001 -0.00309 -0.03700 -0.04351 1.85353 D18 -1.97711 -0.00404 -0.02701 -0.03585 -0.06329 -2.04040 D19 -1.10542 0.00534 0.03568 0.04606 0.08179 -1.02363 D20 1.99846 0.00482 0.02833 0.05652 0.08176 2.08022 D21 -0.41058 0.00001 -0.01041 0.01964 0.00817 -0.40241 D22 -2.55488 0.00427 0.03931 -0.00467 0.03574 -2.51913 D23 1.69556 0.00405 0.03317 0.01189 0.04549 1.74104 D24 2.78944 -0.00074 -0.02189 0.01816 -0.00432 2.78512 D25 0.64514 0.00352 0.02783 -0.00615 0.02325 0.66840 D26 -1.38761 0.00329 0.02169 0.01042 0.03299 -1.35461 D27 1.17798 0.00120 0.02069 0.00241 0.02092 1.19890 D28 -2.99798 0.00243 0.02351 0.00728 0.03125 -2.96674 D29 -0.97092 0.00149 0.01499 0.00321 0.01709 -0.95382 D30 -2.99798 0.00243 0.02351 0.00728 0.03125 -2.96674 D31 -0.89076 0.00365 0.02633 0.01215 0.04157 -0.84918 D32 1.13631 0.00272 0.01781 0.00807 0.02742 1.16373 D33 -0.97092 0.00149 0.01499 0.00321 0.01709 -0.95382 D34 1.13631 0.00272 0.01781 0.00807 0.02742 1.16373 D35 -3.11981 0.00178 0.00929 0.00400 0.01327 -3.10654 D36 -0.41058 0.00001 -0.01041 0.01964 0.00817 -0.40241 D37 2.78944 -0.00074 -0.02189 0.01816 -0.00432 2.78512 D38 -2.55488 0.00427 0.03931 -0.00467 0.03574 -2.51913 D39 0.64515 0.00352 0.02783 -0.00615 0.02325 0.66840 D40 1.69556 0.00405 0.03317 0.01189 0.04549 1.74104 D41 -1.38761 0.00329 0.02169 0.01042 0.03299 -1.35461 Item Value Threshold Converged? Maximum Force 0.070307 0.000450 NO RMS Force 0.012271 0.000300 NO Maximum Displacement 0.191908 0.001800 NO RMS Displacement 0.054680 0.001200 NO Predicted change in Energy=-4.267703D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046769 -0.887218 1.127373 2 6 0 1.637044 -0.267956 -1.027119 3 6 0 1.679207 1.013863 -0.814620 4 6 0 0.614939 1.812045 -0.075798 5 6 0 -0.812003 1.203015 -0.022174 6 6 0 -0.995050 -0.054876 0.814381 7 1 0 -0.166510 -1.812890 1.648551 8 1 0 2.406659 -0.858577 -1.476219 9 1 0 2.528046 1.600728 -1.126240 10 1 0 0.539990 2.780025 -0.552016 11 1 0 -1.476274 1.959791 0.372060 12 1 0 -2.015818 -0.240595 1.106931 13 1 0 0.910779 -0.617685 0.794924 14 1 0 0.769889 -0.748398 -0.684646 15 1 0 -1.127526 0.999757 -1.039293 16 1 0 0.944686 1.982116 0.942899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.803667 0.000000 3 C 3.219386 1.299998 0.000000 4 C 3.028449 2.505217 1.521716 0.000000 5 C 2.505218 3.028449 2.621046 1.552404 0.000000 6 C 1.299998 3.219386 3.308701 2.621046 1.521716 7 H 1.069033 3.577546 4.179045 4.089523 3.507658 8 H 3.577545 1.069033 2.114930 3.507658 4.089523 9 H 4.230641 2.072604 1.077981 2.192729 3.540207 10 H 4.075943 3.274056 2.118043 1.081382 2.143731 11 H 3.274056 4.075943 3.501436 2.143731 1.081382 12 H 2.072605 4.230640 4.349625 3.540207 2.192728 13 H 1.048842 1.992389 2.417244 2.597936 2.636395 14 H 1.992389 1.048842 1.987289 2.636394 2.597935 15 H 3.069716 3.041396 2.815747 2.150423 1.084159 16 H 3.041397 3.069715 2.136798 1.084159 2.150423 6 7 8 9 10 6 C 0.000000 7 H 2.114931 0.000000 8 H 4.179044 4.158858 0.000000 9 H 4.349625 5.158767 2.487046 0.000000 10 H 3.501436 5.141645 4.192616 2.381773 0.000000 11 H 2.118043 4.192616 5.141644 4.290502 2.364746 12 H 1.077981 2.487047 5.158766 5.387413 4.290502 13 H 1.987290 1.821468 2.730161 3.350787 3.673714 14 H 2.417243 2.730164 1.821468 2.967240 3.538392 15 H 2.136799 4.007373 4.016812 3.705662 2.487450 16 H 2.815747 4.016811 4.007372 2.633214 1.742185 11 12 13 14 15 11 H 0.000000 12 H 2.381772 0.000000 13 H 3.538393 2.967240 0.000000 14 H 3.673712 3.350787 1.492000 0.000000 15 H 1.742185 2.633214 3.183577 2.604228 0.000000 16 H 2.487450 3.705662 2.604229 3.183577 3.031201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340709 -1.148828 0.409437 2 6 0 1.340708 -1.148828 -0.409438 3 6 0 1.650764 0.002348 0.108880 4 6 0 0.663110 1.121895 0.403455 5 6 0 -0.663109 1.121895 -0.403454 6 6 0 -1.650764 0.002349 -0.108881 7 1 0 -2.004083 -1.974459 0.554690 8 1 0 2.004081 -1.974461 -0.554689 9 1 0 2.662104 0.220774 0.411411 10 1 0 1.163419 2.061037 0.210867 11 1 0 -1.163418 2.061037 -0.210867 12 1 0 -2.662103 0.220776 -0.411411 13 1 0 -0.330898 -1.263670 0.668597 14 1 0 0.330897 -1.263669 -0.668598 15 1 0 -0.413056 1.103825 -1.458228 16 1 0 0.413056 1.103824 1.458228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1298942 3.1741099 2.2083143 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 228.7646450497 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=4687468. SCF Done: E(RHF) = -231.651431247 A.U. after 12 cycles Convg = 0.2171D-08 -V/T = 2.0001 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 0.002633678 -0.005800246 0.021709551 2 6 0.003120639 -0.007625546 -0.021071487 3 6 0.009501987 0.027154722 0.001480167 4 6 -0.002529077 -0.004500748 -0.000589731 5 6 0.004978446 -0.001214170 0.000861318 6 6 -0.026134284 0.011652379 -0.003324753 7 1 -0.004678581 0.000482133 0.004334998 8 1 0.003029653 0.003365066 -0.004517982 9 1 0.000748024 -0.001251593 0.001719470 10 1 -0.000506262 0.003193413 -0.000286523 11 1 -0.001968566 0.002580879 0.000012054 12 1 0.000447447 -0.001537577 -0.001586802 13 1 0.012291444 -0.008981613 0.027043659 14 1 -0.001063129 -0.017217098 -0.025798209 15 1 -0.002413805 -0.001291768 -0.001668960 16 1 0.002542389 0.000991766 0.001683229 ------------------------------------------------------------------- Cartesian Forces: Max 0.027154722 RMS 0.009997200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023746509 RMS 0.005512050 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.79D-02 DEPred=-4.27D-02 R= 8.89D-01 SS= 1.41D+00 RLast= 6.28D-01 DXNew= 1.4270D+00 1.8853D+00 Trust test= 8.89D-01 RLast= 6.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.00920 0.01496 0.01595 0.02142 Eigenvalues --- 0.02963 0.03244 0.03323 0.03686 0.03741 Eigenvalues --- 0.04663 0.05055 0.05295 0.06096 0.09865 Eigenvalues --- 0.09885 0.11539 0.12079 0.12694 0.13118 Eigenvalues --- 0.15903 0.15978 0.16084 0.18074 0.19199 Eigenvalues --- 0.21680 0.26778 0.26917 0.27771 0.28846 Eigenvalues --- 0.30600 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37263 0.37662 0.49753 Eigenvalues --- 0.51011 0.64867 RFO step: Lambda=-1.72319130D-02 EMin= 5.19237685D-03 Quartic linear search produced a step of 0.01713. Iteration 1 RMS(Cart)= 0.04489047 RMS(Int)= 0.00461239 Iteration 2 RMS(Cart)= 0.00445513 RMS(Int)= 0.00054414 Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00054392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463 R2 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225 R3 1.98202 0.01313 -0.00488 0.04075 0.03607 2.01809 R4 3.76507 0.01687 0.00362 0.23082 0.23445 3.99952 R5 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463 R6 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225 R7 3.76507 0.01687 0.00362 0.23082 0.23445 3.99952 R8 1.98202 0.01313 -0.00488 0.04076 0.03607 2.01809 R9 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837 R10 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605 R11 2.93362 0.00627 -0.00129 0.01445 0.01316 2.94678 R12 2.04352 0.00302 -0.00036 0.00594 0.00558 2.04909 R13 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R14 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837 R15 2.04352 0.00302 -0.00036 0.00594 0.00558 2.04909 R16 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R17 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605 R18 2.81947 0.01521 0.00335 0.17468 0.17831 2.99778 A1 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913 A2 2.00987 0.00078 0.00041 0.02074 0.02130 2.03117 A3 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 1.59149 A4 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177 A5 2.15272 0.00173 0.00074 0.02988 0.03135 2.18407 A6 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913 A7 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 1.59149 A8 2.00987 0.00078 0.00041 0.02073 0.02130 2.03117 A9 2.15271 0.00173 0.00074 0.02988 0.03135 2.18407 A10 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177 A11 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970 A12 2.11190 0.00115 0.00040 0.00390 0.00434 2.11625 A13 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693 A14 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369 A15 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A16 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A17 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A18 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A19 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 A20 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369 A21 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A22 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A23 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A24 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A25 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 A26 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970 A27 2.11190 0.00115 0.00040 0.00390 0.00434 2.11624 A28 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693 A29 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29388 A30 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29388 D1 -3.05386 -0.00225 -0.00053 -0.03415 -0.03489 -3.08876 D2 0.03874 -0.00136 -0.00034 -0.01357 -0.01416 0.02458 D3 0.04670 -0.00088 -0.00051 -0.04407 -0.04579 0.00090 D4 3.13930 0.00001 -0.00032 -0.02348 -0.02506 3.11424 D5 -0.69766 -0.00221 -0.00006 -0.01581 -0.01476 -0.71242 D6 2.39494 -0.00132 0.00013 0.00477 0.00597 2.40091 D7 -1.02363 0.00260 0.00140 0.11306 0.11427 -0.90936 D8 2.08022 0.00377 0.00140 0.10378 0.10403 2.18425 D9 1.85353 -0.00273 -0.00075 -0.07404 -0.07514 1.77840 D10 -2.04040 -0.00533 -0.00108 -0.08373 -0.08463 -2.12503 D11 -3.05386 -0.00225 -0.00053 -0.03416 -0.03489 -3.08875 D12 0.03874 -0.00136 -0.00034 -0.01357 -0.01416 0.02458 D13 -0.69766 -0.00221 -0.00006 -0.01581 -0.01476 -0.71242 D14 2.39494 -0.00132 0.00013 0.00477 0.00597 2.40091 D15 0.04670 -0.00088 -0.00051 -0.04407 -0.04579 0.00091 D16 3.13930 0.00001 -0.00032 -0.02348 -0.02506 3.11424 D17 1.85353 -0.00273 -0.00075 -0.07404 -0.07514 1.77840 D18 -2.04040 -0.00533 -0.00108 -0.08373 -0.08463 -2.12503 D19 -1.02363 0.00260 0.00140 0.11306 0.11427 -0.90936 D20 2.08022 0.00377 0.00140 0.10378 0.10403 2.18425 D21 -0.40241 0.00041 0.00014 0.00748 0.00735 -0.39506 D22 -2.51913 0.00062 0.00061 0.02915 0.02953 -2.48960 D23 1.74104 0.00251 0.00078 0.04380 0.04428 1.78533 D24 2.78512 -0.00041 -0.00007 -0.01194 -0.01217 2.77295 D25 0.66840 -0.00020 0.00040 0.00973 0.01001 0.67840 D26 -1.35461 0.00169 0.00057 0.02438 0.02476 -1.32985 D27 1.19890 0.00288 0.00036 0.05209 0.05238 1.25128 D28 -2.96674 0.00215 0.00054 0.04962 0.05012 -2.91661 D29 -0.95382 0.00138 0.00029 0.03336 0.03340 -0.92042 D30 -2.96674 0.00215 0.00054 0.04962 0.05012 -2.91661 D31 -0.84918 0.00142 0.00071 0.04715 0.04787 -0.80132 D32 1.16373 0.00066 0.00047 0.03089 0.03115 1.19488 D33 -0.95382 0.00138 0.00029 0.03336 0.03341 -0.92042 D34 1.16373 0.00066 0.00047 0.03089 0.03115 1.19488 D35 -3.10654 -0.00011 0.00023 0.01463 0.01443 -3.09212 D36 -0.40241 0.00041 0.00014 0.00748 0.00735 -0.39506 D37 2.78512 -0.00041 -0.00007 -0.01194 -0.01217 2.77295 D38 -2.51913 0.00062 0.00061 0.02915 0.02953 -2.48960 D39 0.66840 -0.00020 0.00040 0.00973 0.01001 0.67840 D40 1.74104 0.00250 0.00078 0.04380 0.04428 1.78533 D41 -1.35461 0.00169 0.00057 0.02438 0.02476 -1.32985 Item Value Threshold Converged? Maximum Force 0.023747 0.000450 NO RMS Force 0.005512 0.000300 NO Maximum Displacement 0.191341 0.001800 NO RMS Displacement 0.048100 0.001200 NO Predicted change in Energy=-1.096986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078149 -0.894020 1.185913 2 6 0 1.665629 -0.254637 -1.085969 3 6 0 1.701101 1.033625 -0.825485 4 6 0 0.624538 1.799087 -0.067117 5 6 0 -0.808964 1.186487 -0.029454 6 6 0 -1.024819 -0.056264 0.824372 7 1 0 -0.226577 -1.793373 1.746548 8 1 0 2.437378 -0.809620 -1.577473 9 1 0 2.539163 1.641403 -1.124007 10 1 0 0.519017 2.777579 -0.522305 11 1 0 -1.459009 1.970888 0.341937 12 1 0 -2.052813 -0.220889 1.101830 13 1 0 0.909231 -0.669299 0.846720 14 1 0 0.810043 -0.786859 -0.732160 15 1 0 -1.137430 0.969963 -1.042407 16 1 0 0.972949 1.969073 0.948049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.934454 0.000000 3 C 3.305642 1.314812 0.000000 4 C 3.052324 2.517879 1.523169 0.000000 5 C 2.517879 3.052323 2.637700 1.559367 0.000000 6 C 1.314812 3.305642 3.367570 2.637700 1.523169 7 H 1.070130 3.737821 4.280563 4.113338 3.517516 8 H 3.737820 1.070130 2.122532 3.517516 4.113337 9 H 4.314443 2.087936 1.077430 2.192640 3.551753 10 H 4.093318 3.290406 2.128524 1.084332 2.130261 11 H 3.290406 4.093317 3.496803 2.130261 1.084332 12 H 2.087935 4.314443 4.402297 3.551753 2.192640 13 H 1.067928 2.116452 2.514614 2.647467 2.676531 14 H 2.116453 1.067928 2.029004 2.676530 2.647466 15 H 3.092236 3.059197 2.847519 2.177882 1.086668 16 H 3.059197 3.092236 2.133235 1.086668 2.177882 6 7 8 9 10 6 C 0.000000 7 H 2.122532 0.000000 8 H 4.280562 4.371904 0.000000 9 H 4.402297 5.261853 2.494695 0.000000 10 H 3.496804 5.157248 4.202557 2.394563 0.000000 11 H 2.128524 4.202557 5.157247 4.271175 2.304398 12 H 1.077430 2.494695 5.261852 5.432193 4.271175 13 H 2.029005 1.833928 2.869083 3.446707 3.729271 14 H 2.514613 2.869085 1.833928 3.006635 3.582451 15 H 2.133235 4.030379 4.028954 3.738292 2.506351 16 H 2.847519 4.028954 4.030378 2.617978 1.738296 11 12 13 14 15 11 H 0.000000 12 H 2.394562 0.000000 13 H 3.582451 3.006636 0.000000 14 H 3.729270 3.446706 1.586355 0.000000 15 H 1.738296 2.617978 3.231843 2.641085 0.000000 16 H 2.506351 3.738291 2.641086 3.231842 3.068198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403937 -1.144735 0.426284 2 6 0 1.403936 -1.144735 -0.426285 3 6 0 1.678493 0.012897 0.133391 4 6 0 0.657397 1.106383 0.419209 5 6 0 -0.657396 1.106384 -0.419209 6 6 0 -1.678493 0.012897 -0.133391 7 1 0 -2.104958 -1.936631 0.589527 8 1 0 2.104956 -1.936633 -0.589526 9 1 0 2.677294 0.254196 0.457473 10 1 0 1.127598 2.066291 0.236826 11 1 0 -1.127597 2.066292 -0.236826 12 1 0 -2.677293 0.254197 -0.457472 13 1 0 -0.383796 -1.312172 0.694140 14 1 0 0.383795 -1.312171 -0.694142 15 1 0 -0.412464 1.081044 -1.477610 16 1 0 0.412464 1.081044 1.477610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1278234 3.0174010 2.1520324 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 226.4023427305 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=4687468. SCF Done: E(RHF) = -231.664560444 A.U. after 11 cycles Convg = 0.4165D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001303434 0.006340656 0.005562545 2 6 -0.005291388 0.002964375 -0.006004843 3 6 0.001882005 0.006369003 -0.001410625 4 6 -0.003123905 -0.003758887 -0.002392085 5 6 0.004790845 -0.000130461 0.002576960 6 6 -0.005950948 0.003124585 0.000959313 7 1 -0.004284374 0.000812937 0.002829094 8 1 0.002466757 0.003427940 -0.003030727 9 1 0.000887866 -0.002156336 0.000367198 10 1 0.002342084 0.001254701 -0.001000467 11 1 -0.002557814 -0.000751381 0.000976532 12 1 0.000958368 -0.002151279 -0.000162405 13 1 -0.000219082 -0.007803805 0.023707603 14 1 0.006606129 -0.007098711 -0.022999175 15 1 0.001672524 0.000398206 -0.001172468 16 1 -0.001482502 -0.000841542 0.001193549 ------------------------------------------------------------------- Cartesian Forces: Max 0.023707603 RMS 0.005832853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013077237 RMS 0.002567467 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.31D-02 DEPred=-1.10D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 5.08D-01 DXNew= 2.4000D+00 1.5246D+00 Trust test= 1.20D+00 RLast= 5.08D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.00893 0.01479 0.01603 0.01821 Eigenvalues --- 0.02605 0.03167 0.03210 0.03598 0.03638 Eigenvalues --- 0.04143 0.04838 0.05266 0.05852 0.09989 Eigenvalues --- 0.10044 0.12059 0.12103 0.12736 0.12882 Eigenvalues --- 0.15985 0.16053 0.16149 0.18064 0.19303 Eigenvalues --- 0.21625 0.26736 0.27170 0.27864 0.29078 Eigenvalues --- 0.32296 0.37214 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37620 0.50147 Eigenvalues --- 0.51049 0.68353 RFO step: Lambda=-1.20955659D-02 EMin= 5.17251449D-03 Quartic linear search produced a step of 1.45868. Iteration 1 RMS(Cart)= 0.06698112 RMS(Int)= 0.04750896 Iteration 2 RMS(Cart)= 0.03031121 RMS(Int)= 0.00946430 Iteration 3 RMS(Cart)= 0.00778551 RMS(Int)= 0.00386661 Iteration 4 RMS(Cart)= 0.00002873 RMS(Int)= 0.00386652 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00386652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48463 0.00146 0.04083 -0.04102 -0.00081 2.48382 R2 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637 R3 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916 R4 3.99952 0.01033 0.34198 0.14177 0.48385 4.48337 R5 2.48463 0.00146 0.04084 -0.04102 -0.00081 2.48382 R6 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637 R7 3.99952 0.01033 0.34198 0.14177 0.48385 4.48337 R8 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916 R9 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R10 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300 R11 2.94678 -0.00122 0.01919 -0.03267 -0.01397 2.93281 R12 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R13 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R14 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R15 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R16 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R17 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300 R18 2.99778 0.01308 0.26009 0.14826 0.40977 3.40755 A1 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A2 2.03117 0.00176 0.03107 0.02816 0.06128 2.09245 A3 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862 A4 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962 A5 2.18407 0.00188 0.04573 0.03299 0.08493 2.26900 A6 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A7 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862 A8 2.03117 0.00176 0.03107 0.02816 0.06128 2.09245 A9 2.18407 0.00188 0.04574 0.03299 0.08493 2.26900 A10 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962 A11 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18814 A12 2.11625 -0.00127 0.00633 -0.02403 -0.01776 2.09848 A13 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655 A14 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A15 1.88943 -0.00278 0.01393 -0.02526 -0.01002 1.87941 A16 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A17 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A18 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A19 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 A20 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A21 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A22 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A23 1.88943 -0.00278 0.01393 -0.02526 -0.01002 1.87941 A24 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A25 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 A26 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18814 A27 2.11624 -0.00127 0.00633 -0.02403 -0.01776 2.09848 A28 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655 A29 2.29388 -0.00240 -0.01184 -0.02105 -0.04530 2.24858 A30 2.29388 -0.00240 -0.01184 -0.02105 -0.04530 2.24858 D1 -3.08876 -0.00104 -0.05090 -0.02268 -0.07512 3.11931 D2 0.02458 -0.00102 -0.02066 -0.02098 -0.04385 -0.01928 D3 0.00090 -0.00004 -0.06680 -0.01230 -0.08788 -0.08697 D4 3.11424 -0.00002 -0.03656 -0.01060 -0.05661 3.05762 D5 -0.71242 -0.00116 -0.02153 -0.00190 -0.01506 -0.72748 D6 2.40091 -0.00114 0.00871 -0.00020 0.01621 2.41712 D7 -0.90936 0.00187 0.16668 0.07329 0.23686 -0.67249 D8 2.18425 0.00266 0.15175 0.08177 0.22343 2.40769 D9 1.77840 -0.00062 -0.10960 -0.06408 -0.17516 1.60324 D10 -2.12503 -0.00397 -0.12344 -0.08624 -0.20717 -2.33220 D11 -3.08875 -0.00104 -0.05090 -0.02268 -0.07512 3.11931 D12 0.02458 -0.00102 -0.02066 -0.02098 -0.04386 -0.01928 D13 -0.71242 -0.00116 -0.02153 -0.00190 -0.01506 -0.72748 D14 2.40091 -0.00114 0.00871 -0.00020 0.01620 2.41712 D15 0.00091 -0.00004 -0.06680 -0.01230 -0.08788 -0.08697 D16 3.11424 -0.00002 -0.03656 -0.01060 -0.05661 3.05762 D17 1.77840 -0.00062 -0.10960 -0.06408 -0.17516 1.60324 D18 -2.12503 -0.00397 -0.12344 -0.08624 -0.20717 -2.33220 D19 -0.90936 0.00187 0.16668 0.07329 0.23687 -0.67249 D20 2.18425 0.00266 0.15175 0.08177 0.22343 2.40768 D21 -0.39506 0.00083 0.01073 -0.00260 0.00600 -0.38905 D22 -2.48960 -0.00074 0.04308 -0.02829 0.01336 -2.47624 D23 1.78533 -0.00036 0.06459 -0.03794 0.02518 1.81050 D24 2.77295 0.00086 -0.01775 -0.00366 -0.02326 2.74969 D25 0.67840 -0.00071 0.01460 -0.02935 -0.01590 0.66250 D26 -1.32985 -0.00032 0.03611 -0.03901 -0.00409 -1.33394 D27 1.25128 0.00165 0.07641 0.02762 0.10266 1.35394 D28 -2.91661 0.00062 0.07311 0.02038 0.09258 -2.82403 D29 -0.92042 0.00086 0.04873 0.03325 0.08067 -0.83975 D30 -2.91661 0.00062 0.07311 0.02038 0.09258 -2.82403 D31 -0.80132 -0.00041 0.06982 0.01314 0.08249 -0.71883 D32 1.19488 -0.00017 0.04543 0.02601 0.07058 1.26546 D33 -0.92042 0.00086 0.04873 0.03325 0.08067 -0.83975 D34 1.19488 -0.00017 0.04543 0.02601 0.07058 1.26546 D35 -3.09212 0.00007 0.02105 0.03889 0.05867 -3.03344 D36 -0.39506 0.00083 0.01073 -0.00259 0.00600 -0.38905 D37 2.77295 0.00086 -0.01775 -0.00366 -0.02326 2.74969 D38 -2.48960 -0.00074 0.04308 -0.02829 0.01336 -2.47624 D39 0.67840 -0.00071 0.01460 -0.02935 -0.01590 0.66250 D40 1.78533 -0.00036 0.06459 -0.03794 0.02517 1.81050 D41 -1.32985 -0.00032 0.03611 -0.03901 -0.00409 -1.33394 Item Value Threshold Converged? Maximum Force 0.013077 0.000450 NO RMS Force 0.002567 0.000300 NO Maximum Displacement 0.370013 0.001800 NO RMS Displacement 0.095671 0.001200 NO Predicted change in Energy=-9.689367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133713 -0.879788 1.288867 2 6 0 1.697232 -0.212960 -1.191581 3 6 0 1.714592 1.055735 -0.848496 4 6 0 0.635310 1.765095 -0.052486 5 6 0 -0.791328 1.154195 -0.040934 6 6 0 -1.050902 -0.048994 0.845987 7 1 0 -0.365352 -1.706492 1.931321 8 1 0 2.476714 -0.664492 -1.773275 9 1 0 2.540051 1.683219 -1.135307 10 1 0 0.523615 2.765287 -0.465485 11 1 0 -1.451347 1.954573 0.286477 12 1 0 -2.084039 -0.191921 1.109767 13 1 0 0.878564 -0.778813 0.962098 14 1 0 0.914329 -0.849114 -0.839373 15 1 0 -1.094941 0.915448 -1.057643 16 1 0 0.982502 1.902165 0.969056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.154305 0.000000 3 C 3.425026 1.314381 0.000000 4 C 3.063663 2.517522 1.517126 0.000000 5 C 2.517522 3.063663 2.634669 1.551975 0.000000 6 C 1.314381 3.425026 3.426317 2.634669 1.517126 7 H 1.072307 4.029566 4.436603 4.121739 3.500682 8 H 4.029566 1.072307 2.096480 3.500682 4.121738 9 H 4.426584 2.075815 1.075816 2.192543 3.546210 10 H 4.098341 3.282460 2.118416 1.087854 2.122483 11 H 3.282460 4.098341 3.481270 2.122483 1.087854 12 H 2.075815 4.426584 4.452082 3.546209 2.192542 13 H 1.068493 2.372497 2.709753 2.749550 2.744291 14 H 2.372497 1.068494 2.066145 2.744291 2.749549 15 H 3.106919 3.014544 2.820798 2.173939 1.087602 16 H 3.014544 3.106919 2.134454 1.087602 2.173939 6 7 8 9 10 6 C 0.000000 7 H 2.096480 0.000000 8 H 4.436603 4.784050 0.000000 9 H 4.452082 5.416246 2.433672 0.000000 10 H 3.481270 5.150897 4.157919 2.384438 0.000000 11 H 2.118416 4.157919 5.150897 4.245746 2.263444 12 H 1.075816 2.433672 5.416246 5.471628 4.245746 13 H 2.066145 1.829565 3.170082 3.636104 3.837268 14 H 2.709753 3.170083 1.829565 3.023783 3.654633 15 H 2.134454 4.042373 3.970524 3.716003 2.528296 16 H 2.820797 3.970525 4.042373 2.627212 1.735933 11 12 13 14 15 11 H 0.000000 12 H 2.384437 0.000000 13 H 3.654634 3.023783 0.000000 14 H 3.837267 3.636105 1.803197 0.000000 15 H 1.735933 2.627212 3.293114 2.683000 0.000000 16 H 2.528296 3.716002 2.683002 3.293114 3.065435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514133 -1.116542 0.441374 2 6 0 1.514133 -1.116542 -0.441374 3 6 0 1.703791 0.026645 0.178908 4 6 0 0.633793 1.068042 0.447732 5 6 0 -0.633792 1.068042 -0.447732 6 6 0 -1.703791 0.026645 -0.178908 7 1 0 -2.308904 -1.812550 0.625099 8 1 0 2.308903 -1.812550 -0.625100 9 1 0 2.681683 0.290489 0.541528 10 1 0 1.086550 2.048465 0.316550 11 1 0 -1.086550 2.048465 -0.316551 12 1 0 -2.681684 0.290490 -0.541527 13 1 0 -0.527781 -1.407951 0.730976 14 1 0 0.527781 -1.407950 -0.730977 15 1 0 -0.342152 1.012678 -1.494040 16 1 0 0.342152 1.012679 1.494040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2626168 2.8051296 2.0936790 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 224.6546994902 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=4687468. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 22973847 trying DSYEV. SCF Done: E(RHF) = -231.677737177 A.U. after 11 cycles Convg = 0.6574D-08 -V/T = 2.0015 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 -0.001085056 -0.002538650 0.001061327 2 6 0.002620138 -0.001043461 -0.000891052 3 6 -0.004316574 0.001719624 -0.000647742 4 6 -0.000141966 0.002375124 0.001400200 5 6 -0.001570607 0.001620705 -0.001590089 6 6 0.001714229 0.004352260 0.000359159 7 1 -0.001202704 -0.000414678 0.000100932 8 1 0.001133350 0.000576565 -0.000108595 9 1 0.000140520 -0.000261106 -0.001292284 10 1 0.002545761 -0.000714603 -0.000410898 11 1 -0.001254734 -0.002297619 0.000554069 12 1 0.000047341 -0.000177237 0.001313090 13 1 0.001632253 -0.000099916 0.013118337 14 1 -0.000603605 -0.002299873 -0.013004329 15 1 0.002074755 0.000381088 -0.000745837 16 1 -0.001733101 -0.001178224 0.000783712 ------------------------------------------------------------------- Cartesian Forces: Max 0.013118337 RMS 0.003086924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007754069 RMS 0.001458365 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.32D-02 DEPred=-9.69D-03 R= 1.36D+00 SS= 1.41D+00 RLast= 1.06D+00 DXNew= 2.5641D+00 3.1922D+00 Trust test= 1.36D+00 RLast= 1.06D+00 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00851 0.01253 0.01568 0.01589 Eigenvalues --- 0.02455 0.02830 0.03170 0.03571 0.03595 Eigenvalues --- 0.04198 0.05011 0.05247 0.05794 0.10098 Eigenvalues --- 0.10169 0.11855 0.12178 0.12550 0.12811 Eigenvalues --- 0.16000 0.16100 0.16261 0.18261 0.19073 Eigenvalues --- 0.21995 0.26539 0.27516 0.27886 0.29616 Eigenvalues --- 0.32069 0.37216 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37267 0.37672 0.50640 Eigenvalues --- 0.50951 0.68141 RFO step: Lambda=-2.89474418D-03 EMin= 5.13913613D-03 Quartic linear search produced a step of 0.71560. Iteration 1 RMS(Cart)= 0.06731888 RMS(Int)= 0.03357794 Iteration 2 RMS(Cart)= 0.02552753 RMS(Int)= 0.00416725 Iteration 3 RMS(Cart)= 0.00026083 RMS(Int)= 0.00416212 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00416212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48382 0.00182 -0.00058 0.00760 0.00646 2.49028 R2 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987 R3 2.01916 0.00092 0.00076 0.00971 0.01364 2.03280 R4 4.48337 0.00322 0.34624 0.05001 0.39703 4.88040 R5 2.48382 0.00182 -0.00058 0.00761 0.00646 2.49028 R6 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987 R7 4.48337 0.00322 0.34624 0.05001 0.39703 4.88040 R8 2.01916 0.00092 0.00077 0.00971 0.01364 2.03280 R9 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R10 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311 R11 2.93281 -0.00056 -0.01000 -0.00399 -0.01562 2.91718 R12 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R13 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05623 R14 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R15 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R16 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05623 R17 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311 R18 3.40755 0.00775 0.29323 0.07172 0.36588 3.77343 A1 2.13939 -0.00007 -0.03560 0.00705 -0.03057 2.10881 A2 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306 A3 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344 A4 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04028 A5 2.26900 0.00019 0.06078 0.00160 0.06974 2.33874 A6 2.13939 -0.00007 -0.03560 0.00705 -0.03057 2.10881 A7 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344 A8 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306 A9 2.26900 0.00019 0.06078 0.00160 0.06974 2.33874 A10 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04028 A11 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893 A12 2.09848 -0.00187 -0.01271 -0.01303 -0.02571 2.07278 A13 1.99655 -0.00014 0.00688 -0.01201 -0.00516 1.99140 A14 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667 A15 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A16 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748 A17 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A18 1.91353 -0.00094 0.00184 -0.00772 -0.00411 1.90942 A19 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 A20 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667 A21 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A22 1.91353 -0.00094 0.00184 -0.00773 -0.00411 1.90942 A23 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A24 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748 A25 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 A26 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893 A27 2.09848 -0.00187 -0.01271 -0.01303 -0.02571 2.07278 A28 1.99655 -0.00014 0.00688 -0.01201 -0.00515 1.99140 A29 2.24858 -0.00276 -0.03242 -0.01639 -0.05945 2.18912 A30 2.24858 -0.00276 -0.03242 -0.01639 -0.05945 2.18912 D1 3.11931 0.00002 -0.05376 0.03096 -0.02379 3.09552 D2 -0.01928 -0.00027 -0.03138 0.02070 -0.01280 -0.03208 D3 -0.08697 0.00110 -0.06289 0.06293 -0.00925 -0.09622 D4 3.05762 0.00081 -0.04051 0.05267 0.00173 3.05936 D5 -0.72748 -0.00121 -0.01078 0.03753 0.03575 -0.69173 D6 2.41712 -0.00149 0.01160 0.02727 0.04673 2.46385 D7 -0.67249 -0.00099 0.16950 -0.03015 0.13552 -0.53697 D8 2.40769 0.00003 0.15989 0.00045 0.14864 2.55633 D9 1.60324 -0.00002 -0.12534 -0.02465 -0.14986 1.45338 D10 -2.33220 -0.00169 -0.14825 -0.01359 -0.15740 -2.48960 D11 3.11931 0.00002 -0.05376 0.03097 -0.02379 3.09552 D12 -0.01928 -0.00027 -0.03138 0.02070 -0.01280 -0.03208 D13 -0.72748 -0.00121 -0.01078 0.03753 0.03575 -0.69173 D14 2.41712 -0.00149 0.01160 0.02727 0.04673 2.46385 D15 -0.08697 0.00110 -0.06289 0.06294 -0.00925 -0.09623 D16 3.05762 0.00081 -0.04051 0.05267 0.00173 3.05936 D17 1.60324 -0.00002 -0.12534 -0.02465 -0.14986 1.45338 D18 -2.33220 -0.00169 -0.14825 -0.01359 -0.15740 -2.48960 D19 -0.67249 -0.00099 0.16950 -0.03015 0.13552 -0.53697 D20 2.40768 0.00003 0.15989 0.00045 0.14864 2.55633 D21 -0.38905 -0.00058 0.00430 -0.06237 -0.06078 -0.44983 D22 -2.47624 -0.00135 0.00956 -0.06876 -0.06119 -2.53743 D23 1.81050 -0.00167 0.01802 -0.08239 -0.06644 1.74406 D24 2.74969 -0.00031 -0.01665 -0.05264 -0.07136 2.67833 D25 0.66250 -0.00108 -0.01138 -0.05903 -0.07177 0.59073 D26 -1.33394 -0.00140 -0.00293 -0.07266 -0.07702 -1.41096 D27 1.35394 0.00046 0.07347 0.05310 0.12395 1.47789 D28 -2.82403 -0.00046 0.06625 0.04582 0.11030 -2.71373 D29 -0.83975 0.00031 0.05773 0.06378 0.11977 -0.71998 D30 -2.82403 -0.00046 0.06625 0.04582 0.11030 -2.71373 D31 -0.71883 -0.00139 0.05903 0.03853 0.09665 -0.62217 D32 1.26546 -0.00062 0.05051 0.05649 0.10612 1.37158 D33 -0.83975 0.00031 0.05773 0.06378 0.11977 -0.71998 D34 1.26546 -0.00062 0.05051 0.05649 0.10612 1.37158 D35 -3.03344 0.00015 0.04198 0.07446 0.11559 -2.91786 D36 -0.38905 -0.00058 0.00430 -0.06237 -0.06078 -0.44983 D37 2.74969 -0.00031 -0.01665 -0.05263 -0.07136 2.67833 D38 -2.47624 -0.00135 0.00956 -0.06876 -0.06119 -2.53743 D39 0.66250 -0.00108 -0.01138 -0.05903 -0.07177 0.59073 D40 1.81050 -0.00167 0.01801 -0.08239 -0.06644 1.74406 D41 -1.33394 -0.00140 -0.00293 -0.07266 -0.07702 -1.41097 Item Value Threshold Converged? Maximum Force 0.007754 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.248558 0.001800 NO RMS Displacement 0.083504 0.001200 NO Predicted change in Energy=-2.141616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180805 -0.878964 1.362057 2 6 0 1.731654 -0.184225 -1.266175 3 6 0 1.700869 1.074275 -0.876531 4 6 0 0.640407 1.742345 -0.029720 5 6 0 -0.777620 1.133071 -0.061614 6 6 0 -1.055793 -0.024103 0.871957 7 1 0 -0.485017 -1.642128 2.054048 8 1 0 2.517005 -0.543657 -1.904806 9 1 0 2.494745 1.731409 -1.185470 10 1 0 0.546929 2.765993 -0.385285 11 1 0 -1.465193 1.931778 0.207326 12 1 0 -2.089322 -0.122076 1.154318 13 1 0 0.851727 -0.879126 1.060332 14 1 0 1.008732 -0.906447 -0.930112 15 1 0 -1.027641 0.852600 -1.082792 16 1 0 0.980611 1.812399 1.001459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.323818 0.000000 3 C 3.516690 1.317798 0.000000 4 C 3.079398 2.536003 1.512609 0.000000 5 C 2.536003 3.079398 2.609684 1.543707 0.000000 6 C 1.317798 3.516690 3.444246 2.609684 1.512609 7 H 1.074159 4.250059 4.554694 4.130778 3.501910 8 H 4.250059 1.074159 2.083538 3.501910 4.130778 9 H 4.523550 2.063607 1.075876 2.185051 3.511329 10 H 4.107129 3.298988 2.105899 1.087667 2.127352 11 H 3.298989 4.107128 3.454563 2.127352 1.087667 12 H 2.063607 4.523551 4.463312 3.511329 2.185051 13 H 1.075713 2.582594 2.878932 2.846924 2.821784 14 H 2.582594 1.075713 2.098852 2.821784 2.846923 15 H 3.113315 2.953361 2.745259 2.164021 1.088107 16 H 2.953362 3.113316 2.142532 1.088107 2.164021 6 7 8 9 10 6 C 0.000000 7 H 2.083538 0.000000 8 H 4.554694 5.088350 0.000000 9 H 4.463312 5.545649 2.386183 0.000000 10 H 3.454563 5.142644 4.140523 2.346199 0.000000 11 H 2.105899 4.140523 5.142644 4.202516 2.257374 12 H 1.075876 2.386183 5.545649 5.470255 4.202516 13 H 2.098852 1.832084 3.417270 3.815498 3.933141 14 H 2.878932 3.417269 1.832084 3.038376 3.741244 15 H 2.142532 4.044488 3.897404 3.631811 2.574268 16 H 2.745260 3.897405 4.044488 2.661169 1.737953 11 12 13 14 15 11 H 0.000000 12 H 2.346199 0.000000 13 H 3.741245 3.038376 0.000000 14 H 3.933140 3.815498 1.996813 0.000000 15 H 1.737953 2.661170 3.335247 2.695250 0.000000 16 H 2.574268 3.631811 2.695251 3.335248 3.049326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604973 -1.103893 0.431282 2 6 0 1.604972 -1.103893 -0.431282 3 6 0 1.710210 0.046847 0.202211 4 6 0 0.604326 1.040705 0.480154 5 6 0 -0.604326 1.040705 -0.480154 6 6 0 -1.710210 0.046847 -0.202211 7 1 0 -2.470051 -1.715155 0.609653 8 1 0 2.470050 -1.715155 -0.609653 9 1 0 2.676014 0.351313 0.565572 10 1 0 1.046142 2.032991 0.423698 11 1 0 -1.046142 2.032991 -0.423700 12 1 0 -2.676014 0.351314 -0.565571 13 1 0 -0.656564 -1.497236 0.752157 14 1 0 0.656563 -1.497236 -0.752157 15 1 0 -0.252874 0.926131 -1.503547 16 1 0 0.252874 0.926133 1.503547 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3492456 2.6718392 2.0479757 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 223.4033307732 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=4687468. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 22973847 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 22973847 trying DSYEV. SCF Done: E(RHF) = -231.681670311 A.U. after 11 cycles Convg = 0.6565D-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 -0.000073037 -0.001428663 -0.001901227 2 6 0.001017603 -0.000775391 0.002006080 3 6 -0.001012554 -0.002776518 -0.001717095 4 6 0.000986477 0.003372344 0.001974237 5 6 -0.003050544 0.001443544 -0.002203148 6 6 0.002646681 -0.001036245 0.001898313 7 1 0.000631517 -0.000806244 -0.001192626 8 1 0.000105904 -0.000914285 0.001274444 9 1 0.000152545 0.000279951 -0.001189437 10 1 0.001408058 -0.000767315 0.000125597 11 1 -0.000412946 -0.001554490 -0.000015223 12 1 -0.000348509 0.000177236 0.001167669 13 1 -0.002564471 0.002865281 0.008186111 14 1 -0.000019621 0.003164161 -0.008472789 15 1 0.000999556 -0.000279893 0.000609719 16 1 -0.000466658 -0.000963474 -0.000550625 ------------------------------------------------------------------- Cartesian Forces: Max 0.008472789 RMS 0.002267623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004126225 RMS 0.000980054 Search for a local minimum. Step number 10 out of a maximum of 99 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= -3.93D-03 DEPred=-2.14D-03 R= 1.84D+00 SS= 1.41D+00 RLast= 9.12D-01 DXNew= 4.3123D+00 2.7355D+00 Trust test= 1.84D+00 RLast= 9.12D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00813 0.00964 0.01510 0.01574 Eigenvalues --- 0.02380 0.02637 0.03240 0.03558 0.03577 Eigenvalues --- 0.04388 0.05222 0.05257 0.05833 0.09938 Eigenvalues --- 0.10013 0.11554 0.11937 0.12319 0.12743 Eigenvalues --- 0.15995 0.16067 0.16145 0.18321 0.18834 Eigenvalues --- 0.21947 0.26824 0.27756 0.27859 0.30362 Eigenvalues --- 0.32118 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37274 0.37666 0.50572 Eigenvalues --- 0.51240 0.68548 RFO step: Lambda=-1.07219804D-03 EMin= 4.50182836D-03 Quartic linear search produced a step of 0.25802. Iteration 1 RMS(Cart)= 0.02985675 RMS(Int)= 0.00061171 Iteration 2 RMS(Cart)= 0.00041654 RMS(Int)= 0.00051078 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809 R2 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917 R3 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804 R4 4.88040 0.00110 0.10244 0.03530 0.13784 5.01823 R5 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809 R6 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917 R7 4.88040 0.00110 0.10244 0.03530 0.13784 5.01823 R8 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804 R9 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R10 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511 R11 2.91718 0.00200 -0.00403 0.01245 0.00807 2.92525 R12 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R13 2.05623 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R14 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R15 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R16 2.05623 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R17 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511 R18 3.77343 0.00413 0.09441 0.05786 0.15254 3.92597 A1 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539 A2 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712 A3 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791 A4 2.04028 -0.00050 -0.00241 0.00257 -0.00005 2.04023 A5 2.33874 -0.00039 0.01799 -0.00714 0.01186 2.35060 A6 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539 A7 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791 A8 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712 A9 2.33874 -0.00039 0.01799 -0.00714 0.01186 2.35060 A10 2.04028 -0.00050 -0.00241 0.00257 -0.00005 2.04023 A11 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673 A12 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457 A13 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188 A14 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917 A15 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A16 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A17 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A18 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A19 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 A20 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917 A21 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A22 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A23 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A24 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A25 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 A26 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673 A27 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457 A28 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188 A29 2.18912 -0.00057 -0.01534 0.00123 -0.01516 2.17396 A30 2.18912 -0.00057 -0.01534 0.00123 -0.01516 2.17396 D1 3.09552 0.00081 -0.00614 0.02898 0.02291 3.11844 D2 -0.03208 0.00055 -0.00330 0.01767 0.01421 -0.01787 D3 -0.09622 0.00094 -0.00239 0.04354 0.04012 -0.05611 D4 3.05936 0.00067 0.00045 0.03223 0.03141 3.09077 D5 -0.69173 0.00001 0.00922 0.02111 0.03146 -0.66027 D6 2.46385 -0.00025 0.01206 0.00979 0.02275 2.48660 D7 -0.53697 -0.00130 0.03497 -0.04166 -0.00695 -0.54392 D8 2.55633 -0.00117 0.03835 -0.02756 0.00955 2.56588 D9 1.45338 0.00148 -0.03867 0.01914 -0.01935 1.43403 D10 -2.48960 0.00080 -0.04061 0.01841 -0.02161 -2.51121 D11 3.09552 0.00081 -0.00614 0.02898 0.02291 3.11844 D12 -0.03208 0.00055 -0.00330 0.01767 0.01421 -0.01787 D13 -0.69173 0.00001 0.00922 0.02111 0.03146 -0.66027 D14 2.46385 -0.00025 0.01206 0.00979 0.02275 2.48660 D15 -0.09623 0.00094 -0.00239 0.04355 0.04012 -0.05611 D16 3.05936 0.00067 0.00045 0.03223 0.03141 3.09077 D17 1.45338 0.00148 -0.03867 0.01914 -0.01935 1.43403 D18 -2.48960 0.00080 -0.04061 0.01841 -0.02161 -2.51121 D19 -0.53697 -0.00130 0.03497 -0.04166 -0.00695 -0.54392 D20 2.55633 -0.00117 0.03835 -0.02756 0.00955 2.56588 D21 -0.44983 -0.00001 -0.01568 -0.02130 -0.03739 -0.48721 D22 -2.53743 -0.00078 -0.01579 -0.03450 -0.05066 -2.58809 D23 1.74406 -0.00075 -0.01714 -0.03318 -0.05074 1.69333 D24 2.67833 0.00024 -0.01841 -0.01045 -0.02905 2.64928 D25 0.59073 -0.00053 -0.01852 -0.02366 -0.04233 0.54841 D26 -1.41096 -0.00050 -0.01987 -0.02233 -0.04240 -1.45336 D27 1.47789 -0.00039 0.03198 0.01785 0.04923 1.52712 D28 -2.71373 -0.00053 0.02846 0.02538 0.05344 -2.66030 D29 -0.71998 0.00015 0.03090 0.03240 0.06295 -0.65703 D30 -2.71373 -0.00053 0.02846 0.02538 0.05344 -2.66030 D31 -0.62217 -0.00067 0.02494 0.03290 0.05764 -0.56453 D32 1.37158 0.00001 0.02738 0.03992 0.06716 1.43874 D33 -0.71998 0.00015 0.03090 0.03240 0.06295 -0.65703 D34 1.37158 0.00001 0.02738 0.03992 0.06716 1.43874 D35 -2.91786 0.00070 0.02982 0.04694 0.07668 -2.84118 D36 -0.44983 -0.00001 -0.01568 -0.02130 -0.03738 -0.48721 D37 2.67833 0.00024 -0.01841 -0.01045 -0.02905 2.64928 D38 -2.53743 -0.00078 -0.01579 -0.03450 -0.05066 -2.58809 D39 0.59073 -0.00053 -0.01852 -0.02365 -0.04233 0.54841 D40 1.74406 -0.00075 -0.01714 -0.03317 -0.05073 1.69333 D41 -1.41097 -0.00050 -0.01987 -0.02233 -0.04240 -1.45336 Item Value Threshold Converged? Maximum Force 0.004126 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.085286 0.001800 NO RMS Displacement 0.029909 0.001200 NO Predicted change in Energy=-6.591150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201336 -0.880843 1.383307 2 6 0 1.747913 -0.172378 -1.287899 3 6 0 1.697103 1.083467 -0.895700 4 6 0 0.644739 1.737315 -0.023837 5 6 0 -0.776772 1.126016 -0.066923 6 6 0 -1.060497 -0.013534 0.890187 7 1 0 -0.522897 -1.636674 2.074928 8 1 0 2.539926 -0.514208 -1.927345 9 1 0 2.477793 1.751142 -1.218990 10 1 0 0.564916 2.771600 -0.346441 11 1 0 -1.480326 1.919512 0.168799 12 1 0 -2.093036 -0.093592 1.185546 13 1 0 0.833567 -0.891209 1.099383 14 1 0 1.031341 -0.904746 -0.968670 15 1 0 -1.001764 0.814006 -1.083588 16 1 0 0.990619 1.767267 1.006235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.381840 0.000000 3 C 3.557591 1.316643 0.000000 4 C 3.090412 2.542002 1.514969 0.000000 5 C 2.542002 3.090412 2.609356 1.547978 0.000000 6 C 1.316643 3.557591 3.463691 2.609356 1.514969 7 H 1.073789 4.313856 4.599152 4.141497 3.504916 8 H 4.313856 1.073789 2.080195 3.504916 4.141496 9 H 4.569138 2.058495 1.076933 2.188303 3.508595 10 H 4.113333 3.309506 2.105546 1.086366 2.141543 11 H 3.309506 4.113333 3.453721 2.141543 1.086366 12 H 2.058495 4.569139 4.481317 3.508595 2.188303 13 H 1.073194 2.655535 2.936902 2.864685 2.832430 14 H 2.655534 1.073194 2.097988 2.832430 2.864684 15 H 3.098188 2.928382 2.718785 2.164842 1.087005 16 H 2.928383 3.098188 2.141042 1.087005 2.164842 6 7 8 9 10 6 C 0.000000 7 H 2.080195 0.000000 8 H 4.599152 5.163236 0.000000 9 H 4.481317 5.597440 2.374329 0.000000 10 H 3.453721 5.145799 4.146861 2.337044 0.000000 11 H 2.105546 4.146862 5.145799 4.197740 2.274762 12 H 1.076933 2.374329 5.597441 5.484279 4.197740 13 H 2.097988 1.829591 3.494978 3.880767 3.946992 14 H 2.936902 3.494978 1.829591 3.034571 3.757691 15 H 2.141042 4.026335 3.875519 3.606088 2.613436 16 H 2.718785 3.875520 4.026335 2.676486 1.737711 11 12 13 14 15 11 H 0.000000 12 H 2.337044 0.000000 13 H 3.757691 3.034571 0.000000 14 H 3.946992 3.880767 2.077533 0.000000 15 H 1.737711 2.676486 3.322885 2.664739 0.000000 16 H 2.613436 3.606089 2.664739 3.322885 3.040667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.637048 -1.100554 0.423419 2 6 0 1.637048 -1.100554 -0.423419 3 6 0 1.720119 0.055518 0.201196 4 6 0 0.598615 1.032036 0.490632 5 6 0 -0.598615 1.032036 -0.490632 6 6 0 -1.720119 0.055519 -0.201196 7 1 0 -2.513988 -1.698239 0.587040 8 1 0 2.513988 -1.698239 -0.587040 9 1 0 2.685060 0.375480 0.556578 10 1 0 1.033834 2.027277 0.474156 11 1 0 -1.033834 2.027277 -0.474156 12 1 0 -2.685060 0.375480 -0.556578 13 1 0 -0.703304 -1.504978 0.764460 14 1 0 0.703304 -1.504978 -0.764460 15 1 0 -0.232333 0.878454 -1.502476 16 1 0 0.232333 0.878454 1.502476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3903168 2.6183676 2.0241787 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 222.8661836557 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=4687468. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 22973847 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 22973847 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 22973847 trying DSYEV. SCF Done: E(RHF) = -231.682633917 A.U. after 10 cycles Convg = 0.5139D-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 0.000019396 -0.000704343 -0.000889514 2 6 0.000465095 -0.000426164 0.000943317 3 6 0.000443621 -0.000441609 -0.000947971 4 6 0.000348749 0.001200202 0.000794891 5 6 -0.001080886 0.000508046 -0.000876091 6 6 -0.000019565 -0.000547778 0.000994975 7 1 0.000948166 -0.000727622 -0.000537383 8 1 -0.000146986 -0.001141711 0.000626252 9 1 -0.000112062 0.000142320 0.000060506 10 1 -0.000063985 -0.000414948 0.000079185 11 1 0.000346798 -0.000244918 -0.000047813 12 1 -0.000023445 0.000173831 -0.000075544 13 1 -0.000559971 0.001966203 0.005277177 14 1 -0.000853300 0.001331343 -0.005433975 15 1 0.000428375 -0.000206907 0.000178320 16 1 -0.000139997 -0.000465944 -0.000146333 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433975 RMS 0.001274672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002727613 RMS 0.000522530 Search for a local minimum. Step number 11 out of a maximum of 99 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 10 11 DE= -9.64D-04 DEPred=-6.59D-04 R= 1.46D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 4.6006D+00 1.0861D+00 Trust test= 1.46D+00 RLast= 3.62D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00344 0.00800 0.00960 0.01492 0.01568 Eigenvalues --- 0.02176 0.02652 0.03278 0.03362 0.03609 Eigenvalues --- 0.03861 0.05071 0.05245 0.06020 0.09883 Eigenvalues --- 0.10122 0.11414 0.11814 0.12202 0.12674 Eigenvalues --- 0.15957 0.16002 0.16215 0.18256 0.18413 Eigenvalues --- 0.21920 0.26934 0.27830 0.28034 0.30616 Eigenvalues --- 0.31920 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.37310 0.37632 0.50551 Eigenvalues --- 0.51207 0.68755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.18570930D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77653 -0.77653 Iteration 1 RMS(Cart)= 0.02715354 RMS(Int)= 0.00036346 Iteration 2 RMS(Cart)= 0.00038254 RMS(Int)= 0.00014256 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761 R2 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867 R3 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500 R4 5.01823 0.00048 0.10703 0.01695 0.12384 5.14208 R5 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761 R6 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867 R7 5.01823 0.00048 0.10703 0.01695 0.12385 5.14208 R8 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500 R9 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R10 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572 R11 2.92525 0.00020 0.00627 -0.00091 0.00531 2.93056 R12 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R13 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R14 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R15 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R16 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R17 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572 R18 3.92597 0.00273 0.11845 0.03970 0.15840 4.08437 A1 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948 A2 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500 A3 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426 A4 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856 A5 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319 A6 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948 A7 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426 A8 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500 A9 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319 A10 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856 A11 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474 A12 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518 A13 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319 A14 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A15 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A16 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A17 1.87573 0.00012 0.01176 -0.00553 0.00637 1.88211 A18 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A19 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 A20 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A21 1.87573 0.00012 0.01176 -0.00553 0.00637 1.88211 A22 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A23 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A24 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A25 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 A26 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474 A27 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518 A28 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319 A29 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15953 A30 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15953 D1 3.11844 0.00034 0.01779 0.00886 0.02680 -3.13795 D2 -0.01787 0.00030 0.01103 -0.00348 0.00766 -0.01022 D3 -0.05611 0.00042 0.03115 0.00945 0.04078 -0.01532 D4 3.09077 0.00039 0.02439 -0.00289 0.02164 3.11241 D5 -0.66027 -0.00045 0.02443 -0.00412 0.02040 -0.63987 D6 2.48660 -0.00048 0.01767 -0.01645 0.00126 2.48786 D7 -0.54392 -0.00088 -0.00540 -0.01928 -0.02439 -0.56831 D8 2.56588 -0.00078 0.00741 -0.01856 -0.01083 2.55504 D9 1.43403 0.00127 -0.01503 0.02855 0.01351 1.44754 D10 -2.51121 0.00089 -0.01678 0.02118 0.00438 -2.50683 D11 3.11844 0.00034 0.01779 0.00886 0.02680 -3.13795 D12 -0.01787 0.00030 0.01103 -0.00348 0.00766 -0.01021 D13 -0.66027 -0.00045 0.02443 -0.00412 0.02040 -0.63987 D14 2.48660 -0.00048 0.01767 -0.01645 0.00126 2.48787 D15 -0.05611 0.00042 0.03115 0.00945 0.04079 -0.01532 D16 3.09077 0.00039 0.02439 -0.00289 0.02164 3.11241 D17 1.43403 0.00127 -0.01503 0.02855 0.01351 1.44754 D18 -2.51121 0.00089 -0.01678 0.02118 0.00438 -2.50683 D19 -0.54392 -0.00088 -0.00540 -0.01928 -0.02439 -0.56831 D20 2.56588 -0.00078 0.00741 -0.01856 -0.01083 2.55504 D21 -0.48721 0.00007 -0.02903 -0.00117 -0.03012 -0.51733 D22 -2.58809 0.00013 -0.03934 0.00275 -0.03659 -2.62468 D23 1.69333 -0.00017 -0.03940 -0.00362 -0.04304 1.65029 D24 2.64928 0.00011 -0.02256 0.01075 -0.01165 2.63763 D25 0.54841 0.00016 -0.03287 0.01467 -0.01812 0.53028 D26 -1.45336 -0.00013 -0.03292 0.00830 -0.02457 -1.47793 D27 1.52712 0.00015 0.03823 0.01512 0.05321 1.58033 D28 -2.66030 0.00006 0.04150 0.01650 0.05791 -2.60239 D29 -0.65703 0.00022 0.04889 0.01671 0.06555 -0.59148 D30 -2.66030 0.00006 0.04150 0.01650 0.05791 -2.60239 D31 -0.56453 -0.00003 0.04476 0.01787 0.06261 -0.50193 D32 1.43874 0.00013 0.05215 0.01808 0.07024 1.50898 D33 -0.65703 0.00022 0.04889 0.01671 0.06555 -0.59148 D34 1.43874 0.00013 0.05215 0.01808 0.07024 1.50898 D35 -2.84118 0.00029 0.05954 0.01830 0.07788 -2.76329 D36 -0.48721 0.00007 -0.02903 -0.00117 -0.03012 -0.51733 D37 2.64928 0.00011 -0.02256 0.01075 -0.01165 2.63763 D38 -2.58809 0.00013 -0.03934 0.00275 -0.03659 -2.62468 D39 0.54841 0.00016 -0.03287 0.01467 -0.01812 0.53028 D40 1.69333 -0.00017 -0.03940 -0.00362 -0.04304 1.65029 D41 -1.45336 -0.00013 -0.03292 0.00830 -0.02457 -1.47793 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.094715 0.001800 NO RMS Displacement 0.027208 0.001200 NO Predicted change in Energy=-4.162847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215908 -0.875062 1.407080 2 6 0 1.754610 -0.159783 -1.312545 3 6 0 1.695947 1.093397 -0.913829 4 6 0 0.649695 1.728762 -0.016627 5 6 0 -0.773764 1.115984 -0.073250 6 6 0 -1.067499 -0.004430 0.907411 7 1 0 -0.541871 -1.631386 2.095686 8 1 0 2.549913 -0.498528 -1.949099 9 1 0 2.471570 1.768684 -1.234576 10 1 0 0.574018 2.772206 -0.304240 11 1 0 -1.485597 1.909967 0.127024 12 1 0 -2.101956 -0.075805 1.199451 13 1 0 0.821923 -0.879443 1.140292 14 1 0 1.032280 -0.891534 -1.010766 15 1 0 -0.971261 0.772969 -1.084783 16 1 0 0.999185 1.717146 1.011763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.433792 0.000000 3 C 3.593972 1.316387 0.000000 4 C 3.091295 2.542999 1.517664 0.000000 5 C 2.542999 3.091295 2.608937 1.550786 0.000000 6 C 1.316387 3.593972 3.486943 2.608937 1.517664 7 H 1.073525 4.365258 4.635671 4.143946 3.508005 8 H 4.365258 1.073525 2.082130 3.508005 4.143946 9 H 4.603290 2.058907 1.077257 2.191854 3.508117 10 H 4.105503 3.317685 2.109200 1.084999 2.147776 11 H 3.317685 4.105504 3.445632 2.147776 1.084999 12 H 2.058907 4.603290 4.500783 3.508118 2.191854 13 H 1.071583 2.721071 2.979166 2.858471 2.828539 14 H 2.721070 1.071582 2.095184 2.828539 2.858472 15 H 3.081548 2.890029 2.691820 2.163792 1.086215 16 H 2.890029 3.081548 2.140665 1.086215 2.163792 6 7 8 9 10 6 C 0.000000 7 H 2.082130 0.000000 8 H 4.635671 5.215628 0.000000 9 H 4.500783 5.633112 2.378431 0.000000 10 H 3.445632 5.137750 4.160219 2.339505 0.000000 11 H 2.109200 4.160219 5.137750 4.187253 2.274084 12 H 1.077257 2.378431 5.633112 5.499433 4.187253 13 H 2.095184 1.827055 3.560250 3.920958 3.934803 14 H 2.979165 3.560250 1.827055 3.032887 3.759278 15 H 2.140665 4.010072 3.842188 3.587056 2.644633 16 H 2.691820 3.842188 4.010072 2.686376 1.739477 11 12 13 14 15 11 H 0.000000 12 H 2.339505 0.000000 13 H 3.759278 3.032887 0.000000 14 H 3.934803 3.920958 2.161353 0.000000 15 H 1.739477 2.686375 3.301050 2.605806 0.000000 16 H 2.644633 3.587057 2.605805 3.301050 3.028140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664191 -1.092776 0.422136 2 6 0 1.664191 -1.092777 -0.422136 3 6 0 1.731594 0.063654 0.203164 4 6 0 0.591310 1.019689 0.501584 5 6 0 -0.591310 1.019689 -0.501584 6 6 0 -1.731594 0.063654 -0.203164 7 1 0 -2.543947 -1.689050 0.573611 8 1 0 2.543947 -1.689050 -0.573611 9 1 0 2.690469 0.392489 0.567730 10 1 0 1.010672 2.020180 0.520968 11 1 0 -1.010672 2.020181 -0.520968 12 1 0 -2.690469 0.392489 -0.567731 13 1 0 -0.740017 -1.493606 0.787551 14 1 0 0.740017 -1.493606 -0.787550 15 1 0 -0.208589 0.826589 -1.499633 16 1 0 0.208589 0.826589 1.499633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4448282 2.5698569 2.0087989 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 222.5000863786 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=4687468. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 22973847 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 22973847 trying DSYEV. SCF Done: E(RHF) = -231.683207891 A.U. after 10 cycles Convg = 0.5828D-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 -0.000113647 0.000483691 -0.000172583 2 6 -0.000277088 0.000428003 0.000129273 3 6 0.001316547 0.000377713 0.000831375 4 6 -0.000133757 -0.000583837 -0.000605086 5 6 0.000493520 -0.000255571 0.000644979 6 6 -0.001153128 -0.000758962 -0.000813252 7 1 0.000715938 -0.000305494 -0.000007419 8 1 -0.000273611 -0.000726577 0.000056467 9 1 -0.000105741 -0.000067254 0.000490094 10 1 -0.000252989 0.000163007 0.000065609 11 1 0.000059050 0.000289486 -0.000087115 12 1 0.000138431 -0.000009020 -0.000486467 13 1 0.000880840 0.000980162 0.003150084 14 1 -0.001208191 -0.000216403 -0.003186401 15 1 -0.000442484 -0.000068301 0.000044647 16 1 0.000356311 0.000269358 -0.000054204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186401 RMS 0.000826325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001839869 RMS 0.000414860 Search for a local minimum. Step number 12 out of a maximum of 99 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 11 12 DE= -5.74D-04 DEPred=-4.16D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 3.37D-01 DXNew= 4.6006D+00 1.0122D+00 Trust test= 1.38D+00 RLast= 3.37D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00311 0.00786 0.00954 0.01396 0.01571 Eigenvalues --- 0.01957 0.02711 0.02920 0.03320 0.03681 Eigenvalues --- 0.03777 0.04954 0.05252 0.06217 0.09820 Eigenvalues --- 0.10089 0.11238 0.11781 0.12174 0.12592 Eigenvalues --- 0.15750 0.16001 0.16223 0.17798 0.18179 Eigenvalues --- 0.21932 0.27365 0.27888 0.28001 0.30920 Eigenvalues --- 0.32381 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37333 0.37676 0.50553 Eigenvalues --- 0.51127 0.68838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.63551325D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60709 -0.60172 -0.00536 Iteration 1 RMS(Cart)= 0.02212548 RMS(Int)= 0.00030652 Iteration 2 RMS(Cart)= 0.00028377 RMS(Int)= 0.00017788 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017788 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706 R2 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832 R3 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435 R4 5.14208 -0.00001 0.07592 0.03241 0.10816 5.25024 R5 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706 R6 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832 R7 5.14208 -0.00001 0.07592 0.03241 0.10816 5.25024 R8 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435 R9 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R10 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541 R11 2.93056 0.00012 0.00326 0.00455 0.00765 2.93821 R12 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R13 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R14 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R15 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R16 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R17 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541 R18 4.08437 0.00184 0.09698 0.05961 0.15675 4.24111 A1 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500 A2 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211 A3 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119 A4 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596 A5 2.35319 -0.00033 0.00164 -0.00204 -0.00056 2.35264 A6 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500 A7 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119 A8 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211 A9 2.35319 -0.00033 0.00164 -0.00204 -0.00056 2.35264 A10 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596 A11 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919 A12 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840 A13 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547 A14 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A15 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A16 1.91072 0.00000 -0.00182 -0.00285 -0.00460 1.90613 A17 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A18 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A19 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 A20 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A21 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A22 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A23 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A24 1.91072 0.00000 -0.00182 -0.00285 -0.00460 1.90613 A25 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 A26 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919 A27 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840 A28 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547 A29 2.15953 -0.00089 -0.00884 -0.00837 -0.01738 2.14215 A30 2.15953 -0.00089 -0.00884 -0.00837 -0.01738 2.14216 D1 -3.13795 -0.00015 0.01639 -0.00610 0.01053 -3.12742 D2 -0.01022 0.00014 0.00472 0.00186 0.00676 -0.00346 D3 -0.01532 -0.00005 0.02498 -0.01213 0.01312 -0.00220 D4 3.11241 0.00024 0.01331 -0.00417 0.00935 3.12176 D5 -0.63987 -0.00083 0.01255 -0.02054 -0.00772 -0.64759 D6 2.48786 -0.00054 0.00089 -0.01258 -0.01149 2.47637 D7 -0.56831 -0.00037 -0.01484 -0.00513 -0.01954 -0.58784 D8 2.55504 -0.00026 -0.00652 -0.01088 -0.01697 2.53807 D9 1.44754 0.00109 0.00810 0.03020 0.03829 1.48583 D10 -2.50683 0.00058 0.00254 0.01398 0.01670 -2.49013 D11 -3.13795 -0.00015 0.01639 -0.00610 0.01053 -3.12742 D12 -0.01021 0.00014 0.00473 0.00186 0.00676 -0.00346 D13 -0.63987 -0.00083 0.01256 -0.02054 -0.00772 -0.64759 D14 2.48787 -0.00054 0.00089 -0.01258 -0.01149 2.47637 D15 -0.01532 -0.00005 0.02498 -0.01213 0.01312 -0.00220 D16 3.11241 0.00024 0.01331 -0.00417 0.00935 3.12176 D17 1.44754 0.00109 0.00810 0.03020 0.03829 1.48583 D18 -2.50683 0.00058 0.00254 0.01398 0.01670 -2.49013 D19 -0.56831 -0.00037 -0.01484 -0.00513 -0.01954 -0.58784 D20 2.55504 -0.00026 -0.00652 -0.01088 -0.01697 2.53807 D21 -0.51733 0.00037 -0.01849 0.02046 0.00223 -0.51510 D22 -2.62468 0.00043 -0.02249 0.01883 -0.00356 -2.62824 D23 1.65029 0.00054 -0.02640 0.02394 -0.00240 1.64789 D24 2.63763 0.00009 -0.00723 0.01277 0.00586 2.64349 D25 0.53028 0.00015 -0.01123 0.01114 0.00007 0.53036 D26 -1.47793 0.00026 -0.01514 0.01625 0.00123 -1.47670 D27 1.58033 0.00026 0.03257 -0.00164 0.03085 1.61119 D28 -2.60239 0.00021 0.03544 -0.00057 0.03485 -2.56754 D29 -0.59148 0.00018 0.04013 -0.00223 0.03792 -0.55356 D30 -2.60239 0.00021 0.03544 -0.00057 0.03485 -2.56754 D31 -0.50193 0.00017 0.03832 0.00050 0.03885 -0.46308 D32 1.50898 0.00013 0.04300 -0.00116 0.04192 1.55090 D33 -0.59148 0.00018 0.04013 -0.00223 0.03792 -0.55356 D34 1.50898 0.00013 0.04300 -0.00116 0.04192 1.55090 D35 -2.76329 0.00010 0.04769 -0.00282 0.04499 -2.71831 D36 -0.51733 0.00037 -0.01849 0.02046 0.00223 -0.51510 D37 2.63763 0.00009 -0.00723 0.01277 0.00586 2.64349 D38 -2.62468 0.00043 -0.02249 0.01883 -0.00356 -2.62824 D39 0.53028 0.00015 -0.01123 0.01114 0.00007 0.53036 D40 1.65029 0.00054 -0.02640 0.02394 -0.00240 1.64789 D41 -1.47793 0.00026 -0.01514 0.01625 0.00123 -1.47670 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.081423 0.001800 NO RMS Displacement 0.022197 0.001200 NO Predicted change in Energy=-2.751556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223505 -0.863514 1.431459 2 6 0 1.752344 -0.148320 -1.338018 3 6 0 1.701664 1.098856 -0.920777 4 6 0 0.655321 1.720271 -0.011146 5 6 0 -0.771321 1.105650 -0.077835 6 6 0 -1.075629 -0.004258 0.914091 7 1 0 -0.547137 -1.621851 2.118660 8 1 0 2.547446 -0.490019 -1.972931 9 1 0 2.481071 1.775827 -1.227962 10 1 0 0.582908 2.769108 -0.276565 11 1 0 -1.488542 1.899196 0.100009 12 1 0 -2.113449 -0.078299 1.192615 13 1 0 0.818100 -0.854501 1.181406 14 1 0 1.018304 -0.874946 -1.053853 15 1 0 -0.954233 0.744566 -1.085213 16 1 0 1.007947 1.685377 1.015053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.476419 0.000000 3 C 3.618037 1.316095 0.000000 4 C 3.086971 2.540803 1.519348 0.000000 5 C 2.540803 3.086971 2.612710 1.554836 0.000000 6 C 1.316095 3.618036 3.506702 2.612710 1.519348 7 H 1.073340 4.405399 4.658061 4.141469 3.509147 8 H 4.405399 1.073340 2.084922 3.509147 4.141469 9 H 4.620971 2.060461 1.077092 2.194786 3.514254 10 H 4.094336 3.317477 2.111011 1.084320 2.154187 11 H 3.317476 4.094337 3.443830 2.154187 1.084320 12 H 2.060461 4.620970 4.517434 3.514254 2.194786 13 H 1.071238 2.778309 3.002576 2.842205 2.820309 14 H 2.778309 1.071238 2.092984 2.820309 2.842205 15 H 3.074659 2.861244 2.684464 2.167091 1.085656 16 H 2.861243 3.074658 2.138385 1.085656 2.167091 6 7 8 9 10 6 C 0.000000 7 H 2.084922 0.000000 8 H 4.658061 5.253438 0.000000 9 H 4.517434 5.649260 2.386094 0.000000 10 H 3.443830 5.127829 4.166410 2.344095 0.000000 11 H 2.111011 4.166410 5.127829 4.187667 2.278039 12 H 1.077092 2.386094 5.649260 5.514217 4.187667 13 H 2.092984 1.825143 3.615705 3.935626 3.912996 14 H 3.002575 3.615704 1.825143 3.032589 3.751383 15 H 2.138385 4.003806 3.817591 3.589594 2.667486 16 H 2.684464 3.817590 4.003806 2.685031 1.738795 11 12 13 14 15 11 H 0.000000 12 H 2.344095 0.000000 13 H 3.751382 3.032589 0.000000 14 H 3.912996 3.935625 2.244300 0.000000 15 H 1.738795 2.685030 3.291769 2.552392 0.000000 16 H 2.667486 3.589595 2.552390 3.291768 3.024300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684004 -1.081409 0.430702 2 6 0 1.684004 -1.081409 -0.430702 3 6 0 1.740457 0.065558 0.212248 4 6 0 0.586749 1.008276 0.510004 5 6 0 -0.586749 1.008276 -0.510004 6 6 0 -1.740457 0.065558 -0.212249 7 1 0 -2.562598 -1.680387 0.576838 8 1 0 2.562598 -1.680387 -0.576838 9 1 0 2.692047 0.393859 0.595422 10 1 0 0.996088 2.011467 0.552426 11 1 0 -0.996088 2.011467 -0.552425 12 1 0 -2.692047 0.393858 -0.595424 13 1 0 -0.765784 -1.472154 0.820241 14 1 0 0.765784 -1.472155 -0.820240 15 1 0 -0.195440 0.792664 -1.499467 16 1 0 0.195440 0.792663 1.499467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4917831 2.5295321 2.0015557 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 222.2296171626 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=4687468. SCF Done: E(RHF) = -231.683636311 A.U. after 10 cycles Convg = 0.6046D-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 0.000210447 0.000482486 -0.000157655 2 6 -0.000499379 0.000191705 0.000125588 3 6 0.000565669 0.000401198 0.001341938 4 6 -0.000765148 -0.001574969 -0.001289737 5 6 0.001622168 -0.000424650 0.001384784 6 6 -0.000634291 -0.000241068 -0.001349546 7 1 0.000306021 -0.000009317 0.000253815 8 1 -0.000195777 -0.000247924 -0.000241602 9 1 0.000057400 -0.000100474 0.000724055 10 1 -0.000672904 0.000443124 -0.000050709 11 1 0.000142428 0.000794595 -0.000008128 12 1 0.000057883 -0.000168486 -0.000711256 13 1 0.001438121 0.000589100 0.002140221 14 1 -0.001344895 -0.000806683 -0.002129860 15 1 -0.000479791 0.000176436 -0.000337183 16 1 0.000192049 0.000494926 0.000305273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002140221 RMS 0.000817297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001581060 RMS 0.000480148 Search for a local minimum. Step number 13 out of a maximum of 99 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 11 12 13 DE= -4.28D-04 DEPred=-2.75D-04 R= 1.56D+00 SS= 1.41D+00 RLast= 2.64D-01 DXNew= 4.6006D+00 7.9069D-01 Trust test= 1.56D+00 RLast= 2.64D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00263 0.00778 0.00779 0.01196 0.01575 Eigenvalues --- 0.01761 0.02780 0.02856 0.03341 0.03782 Eigenvalues --- 0.03840 0.04915 0.05248 0.06249 0.09815 Eigenvalues --- 0.10161 0.11033 0.11993 0.12216 0.12542 Eigenvalues --- 0.15645 0.16001 0.16217 0.17240 0.18194 Eigenvalues --- 0.22184 0.27622 0.27904 0.29599 0.31268 Eigenvalues --- 0.33065 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37327 0.37971 0.50567 Eigenvalues --- 0.51034 0.68860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-8.83961394D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.683207890968 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.75351 0.00000 0.00340 0.24310 RFO step: Lambda=-7.04522907D-04 EMin= 2.63399443D-03 Iteration 1 RMS(Cart)= 0.02320907 RMS(Int)= 0.00050540 Iteration 2 RMS(Cart)= 0.00058567 RMS(Int)= 0.00020028 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00020028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840 R2 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847 R3 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600 R4 5.25024 -0.00049 -0.09070 0.13299 0.04224 5.29249 R5 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840 R6 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847 R7 5.25024 -0.00049 -0.09070 0.13299 0.04224 5.29249 R8 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600 R9 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R10 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430 R11 2.93821 -0.00152 -0.00516 0.00291 -0.00240 2.93581 R12 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R13 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R14 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R15 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R16 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R17 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430 R18 4.24111 0.00158 -0.11476 0.22079 0.10609 4.34721 A1 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146 A2 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610 A3 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053 A4 2.03596 -0.00033 0.00106 -0.00182 -0.00061 2.03535 A5 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510 A6 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146 A7 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053 A8 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610 A9 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510 A10 2.03596 -0.00033 0.00106 -0.00182 -0.00061 2.03535 A11 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216 A12 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493 A13 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603 A14 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A15 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A16 1.90613 0.00021 0.00279 -0.00175 0.00099 1.90712 A17 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A18 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A19 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 A20 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A21 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A22 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A23 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A24 1.90613 0.00021 0.00279 -0.00175 0.00099 1.90712 A25 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 A26 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216 A27 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493 A28 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603 A29 2.14215 -0.00113 0.01153 -0.02902 -0.01795 2.12421 A30 2.14216 -0.00113 0.01153 -0.02902 -0.01795 2.12421 D1 -3.12742 -0.00041 -0.01477 0.00583 -0.00867 -3.13609 D2 -0.00346 -0.00008 -0.00701 0.00277 -0.00414 -0.00760 D3 -0.00220 -0.00016 -0.02304 0.00527 -0.01788 -0.02009 D4 3.12176 0.00017 -0.01527 0.00221 -0.01336 3.10840 D5 -0.64759 -0.00106 -0.01077 -0.03126 -0.04154 -0.68913 D6 2.47637 -0.00073 -0.00301 -0.03432 -0.03702 2.43936 D7 -0.58784 -0.00028 0.01252 -0.03329 -0.02056 -0.60840 D8 2.53807 -0.00003 0.00453 -0.03374 -0.02927 2.50880 D9 1.48583 0.00077 -0.00806 0.07459 0.06646 1.55229 D10 -2.49013 0.00009 0.00006 0.03240 0.03287 -2.45726 D11 -3.12742 -0.00041 -0.01477 0.00584 -0.00867 -3.13609 D12 -0.00346 -0.00008 -0.00701 0.00277 -0.00414 -0.00760 D13 -0.64759 -0.00106 -0.01077 -0.03126 -0.04154 -0.68913 D14 2.47637 -0.00073 -0.00301 -0.03432 -0.03702 2.43936 D15 -0.00220 -0.00016 -0.02304 0.00527 -0.01788 -0.02009 D16 3.12176 0.00017 -0.01528 0.00221 -0.01336 3.10840 D17 1.48583 0.00077 -0.00806 0.07459 0.06646 1.55229 D18 -2.49013 0.00009 0.00006 0.03240 0.03287 -2.45725 D19 -0.58784 -0.00028 0.01252 -0.03329 -0.02056 -0.60840 D20 2.53807 -0.00003 0.00453 -0.03374 -0.02927 2.50880 D21 -0.51510 0.00032 0.01596 0.02547 0.04139 -0.47372 D22 -2.62824 0.00065 0.02221 0.02409 0.04618 -2.58206 D23 1.64789 0.00051 0.02353 0.02375 0.04711 1.69500 D24 2.64349 0.00000 0.00849 0.02838 0.03698 2.68047 D25 0.53036 0.00033 0.01474 0.02701 0.04177 0.57213 D26 -1.47670 0.00019 0.01606 0.02666 0.04271 -1.43399 D27 1.61119 0.00028 -0.03269 0.02256 -0.01046 1.60073 D28 -2.56754 0.00028 -0.03585 0.02560 -0.01043 -2.57797 D29 -0.55356 0.00003 -0.04081 0.02498 -0.01599 -0.56955 D30 -2.56754 0.00028 -0.03586 0.02560 -0.01043 -2.57797 D31 -0.46308 0.00027 -0.03902 0.02863 -0.01040 -0.47348 D32 1.55090 0.00003 -0.04397 0.02801 -0.01596 1.53494 D33 -0.55356 0.00003 -0.04081 0.02498 -0.01599 -0.56955 D34 1.55090 0.00003 -0.04397 0.02801 -0.01596 1.53494 D35 -2.71831 -0.00021 -0.04893 0.02739 -0.02152 -2.73982 D36 -0.51510 0.00032 0.01596 0.02547 0.04139 -0.47372 D37 2.64349 0.00000 0.00849 0.02839 0.03698 2.68047 D38 -2.62824 0.00065 0.02221 0.02409 0.04618 -2.58206 D39 0.53036 0.00033 0.01474 0.02701 0.04177 0.57213 D40 1.64789 0.00051 0.02353 0.02375 0.04711 1.69501 D41 -1.47670 0.00019 0.01606 0.02666 0.04271 -1.43399 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.077101 0.001800 NO RMS Displacement 0.023479 0.001200 NO Predicted change in Energy=-1.900396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214254 -0.848754 1.447473 2 6 0 1.735841 -0.146159 -1.354836 3 6 0 1.710350 1.093468 -0.911382 4 6 0 0.656831 1.715022 -0.009900 5 6 0 -0.768527 1.100856 -0.078605 6 6 0 -1.077407 -0.014988 0.905462 7 1 0 -0.526518 -1.613446 2.133015 8 1 0 2.527632 -0.500304 -1.987196 9 1 0 2.508671 1.760921 -1.187161 10 1 0 0.577973 2.762549 -0.281119 11 1 0 -1.480553 1.898626 0.104902 12 1 0 -2.120323 -0.111751 1.154113 13 1 0 0.830643 -0.814109 1.209959 14 1 0 0.981433 -0.858575 -1.085105 15 1 0 -0.955708 0.749585 -1.089106 16 1 0 1.005204 1.690200 1.018479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.485605 0.000000 3 C 3.611167 1.316805 0.000000 4 C 3.075007 2.537146 1.519508 0.000000 5 C 2.537146 3.075007 2.615034 1.553565 0.000000 6 C 1.316805 3.611166 3.507306 2.615035 1.519508 7 H 1.073420 4.408662 4.647506 4.131718 3.509596 8 H 4.408663 1.073420 2.089361 3.509596 4.131718 9 H 4.600654 2.064542 1.076505 2.194849 3.522018 10 H 4.081319 3.309699 2.113136 1.084939 2.148325 11 H 3.309698 4.081319 3.444267 2.148325 1.084939 12 H 2.064542 4.600653 4.515848 3.522018 2.194849 13 H 1.072111 2.800664 2.985435 2.813320 2.807994 14 H 2.800663 1.072111 2.090925 2.807994 2.813320 15 H 3.088474 2.849106 2.694014 2.167265 1.086067 16 H 2.849105 3.088474 2.139553 1.086067 2.167265 6 7 8 9 10 6 C 0.000000 7 H 2.089361 0.000000 8 H 4.647506 5.248148 0.000000 9 H 4.515848 5.623370 2.398656 0.000000 10 H 3.444267 5.118327 4.166302 2.356219 0.000000 11 H 2.113136 4.166302 5.118328 4.195509 2.265591 12 H 1.076505 2.398656 5.623369 5.515075 4.195509 13 H 2.090925 1.825611 3.633187 3.897787 3.883251 14 H 2.985435 3.633186 1.825611 3.033913 3.731181 15 H 2.139553 4.018729 3.808207 3.610310 2.656511 16 H 2.694014 3.808207 4.018728 2.670256 1.738221 11 12 13 14 15 11 H 0.000000 12 H 2.356219 0.000000 13 H 3.731180 3.033913 0.000000 14 H 3.883252 3.897786 2.300442 0.000000 15 H 1.738222 2.670255 3.304828 2.517679 0.000000 16 H 2.656511 3.610311 2.517678 3.304827 3.028506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684034 -1.071101 0.448767 2 6 0 1.684034 -1.071102 -0.448767 3 6 0 1.738927 0.057875 0.226786 4 6 0 0.584463 1.003901 0.511658 5 6 0 -0.584463 1.003902 -0.511658 6 6 0 -1.738927 0.057875 -0.226787 7 1 0 -2.555427 -1.680316 0.596286 8 1 0 2.555427 -1.680316 -0.596286 9 1 0 2.681158 0.368621 0.644520 10 1 0 0.992264 2.008679 0.546478 11 1 0 -0.992264 2.008679 -0.546477 12 1 0 -2.681158 0.368620 -0.644521 13 1 0 -0.764862 -1.440153 0.859067 14 1 0 0.764861 -1.440153 -0.859066 15 1 0 -0.189364 0.799116 -1.502366 16 1 0 0.189364 0.799115 1.502366 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4987549 2.5235311 2.0127106 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 222.3068439798 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=4687468. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 22973847 trying DSYEV. SCF Done: E(RHF) = -231.684221394 A.U. after 10 cycles Convg = 0.8746D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170460 0.000572271 -0.001392827 2 6 -0.000579127 0.000381256 0.001347473 3 6 -0.000680921 -0.000965228 0.001185216 4 6 -0.000428788 -0.000790193 -0.000812986 5 6 0.000839165 -0.000167313 0.000858497 6 6 0.001208335 -0.000265373 -0.001126705 7 1 -0.000131116 0.000136267 -0.000030887 8 1 -0.000009053 0.000190791 0.000015337 9 1 0.000196590 -0.000013243 0.000179830 10 1 0.000094298 0.000221408 -0.000228026 11 1 -0.000232945 0.000102093 0.000212647 12 1 -0.000119938 -0.000165595 -0.000171325 13 1 0.001066098 0.000722565 0.002699992 14 1 -0.001165341 -0.000491021 -0.002710979 15 1 -0.000315471 0.000172015 -0.000164777 16 1 0.000087754 0.000359300 0.000139520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002710979 RMS 0.000813642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001988372 RMS 0.000487879 Search for a local minimum. Step number 14 out of a maximum of 99 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 12 13 14 DE= -5.85D-04 DEPred=-1.90D-04 R= 3.08D+00 SS= 1.41D+00 RLast= 2.51D-01 DXNew= 4.6006D+00 7.5197D-01 Trust test= 3.08D+00 RLast= 2.51D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00166 0.00372 0.00782 0.01203 0.01583 Eigenvalues --- 0.01728 0.02366 0.02871 0.03334 0.03895 Eigenvalues --- 0.03922 0.04935 0.05255 0.06176 0.09846 Eigenvalues --- 0.10350 0.10821 0.11594 0.12545 0.13194 Eigenvalues --- 0.15679 0.15967 0.16000 0.16979 0.18311 Eigenvalues --- 0.22562 0.27099 0.27860 0.28374 0.31601 Eigenvalues --- 0.32506 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37269 0.37430 0.37696 0.50612 Eigenvalues --- 0.50886 0.70833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.42010735D-04. Matrix for removal 2 Erem= -231.682633916509 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.83323 0.00000 0.00000 0.00000 0.16677 Point # 5 is marked for removal RFO step: Lambda=-1.45440934D-03 EMin= 1.66468618D-03 Iteration 1 RMS(Cart)= 0.05496009 RMS(Int)= 0.00294049 Iteration 2 RMS(Cart)= 0.00391093 RMS(Int)= 0.00123702 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00123700 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123700 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015 R2 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818 R3 2.02600 0.00010 0.00114 0.00174 0.00325 2.02924 R4 5.29249 -0.00081 -0.06873 0.13069 0.06121 5.35370 R5 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015 R6 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818 R7 5.29249 -0.00081 -0.06873 0.13069 0.06121 5.35370 R8 2.02600 0.00010 0.00114 0.00174 0.00325 2.02924 R9 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R10 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296 R11 2.93581 -0.00095 -0.00311 -0.00271 -0.00660 2.92921 R12 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R13 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R14 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R15 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R16 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R17 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296 R18 4.34721 0.00199 -0.09569 0.32534 0.23064 4.57785 A1 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946 A2 2.12610 0.00031 0.00116 -0.01330 -0.01303 2.11307 A3 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620 A4 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993 A5 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566 A6 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946 A7 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620 A8 2.12610 0.00031 0.00116 -0.01330 -0.01303 2.11307 A9 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566 A10 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993 A11 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120 A12 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604 A13 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593 A14 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A15 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A16 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A17 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87332 A18 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A19 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 A20 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A21 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87332 A22 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A23 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A24 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A25 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 A26 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120 A27 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604 A28 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593 A29 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225 A30 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225 D1 -3.13609 -0.00025 -0.00860 -0.01563 -0.02263 3.12447 D2 -0.00760 -0.00003 -0.00408 0.00057 -0.00291 -0.01051 D3 -0.02009 0.00017 -0.01270 -0.02707 -0.03914 -0.05923 D4 3.10840 0.00040 -0.00818 -0.01087 -0.01943 3.08897 D5 -0.68913 -0.00093 -0.00043 -0.10425 -0.10175 -0.79088 D6 2.43936 -0.00070 0.00408 -0.08805 -0.08204 2.35732 D7 -0.60840 -0.00041 0.01191 -0.06818 -0.05387 -0.66227 D8 2.50880 0.00000 0.00793 -0.07894 -0.06951 2.43929 D9 1.55229 0.00069 -0.01650 0.17403 0.15649 1.70878 D10 -2.45726 -0.00033 -0.00539 0.07766 0.07416 -2.38310 D11 -3.13609 -0.00025 -0.00860 -0.01563 -0.02263 3.12447 D12 -0.00760 -0.00003 -0.00408 0.00057 -0.00291 -0.01051 D13 -0.68913 -0.00093 -0.00043 -0.10425 -0.10175 -0.79088 D14 2.43936 -0.00070 0.00408 -0.08805 -0.08204 2.35732 D15 -0.02009 0.00017 -0.01270 -0.02707 -0.03915 -0.05923 D16 3.10840 0.00040 -0.00818 -0.01087 -0.01943 3.08897 D17 1.55229 0.00069 -0.01650 0.17403 0.15649 1.70878 D18 -2.45725 -0.00033 -0.00539 0.07766 0.07416 -2.38310 D19 -0.60840 -0.00041 0.01191 -0.06818 -0.05387 -0.66227 D20 2.50880 0.00000 0.00793 -0.07894 -0.06951 2.43929 D21 -0.47372 0.00029 0.00398 0.10464 0.10893 -0.36479 D22 -2.58206 0.00022 0.00744 0.10606 0.11303 -2.46903 D23 1.69500 0.00027 0.00818 0.11290 0.12026 1.81526 D24 2.68047 0.00007 -0.00036 0.08899 0.09002 2.77049 D25 0.57213 0.00000 0.00310 0.09041 0.09412 0.66625 D26 -1.43399 0.00005 0.00384 0.09725 0.10134 -1.33265 D27 1.60073 -0.00004 -0.02049 -0.03271 -0.05537 1.54536 D28 -2.57797 -0.00011 -0.02264 -0.03227 -0.05605 -2.63402 D29 -0.56955 -0.00002 -0.02509 -0.03826 -0.06422 -0.63377 D30 -2.57797 -0.00011 -0.02264 -0.03227 -0.05605 -2.63402 D31 -0.47348 -0.00018 -0.02480 -0.03182 -0.05673 -0.53021 D32 1.53494 -0.00010 -0.02725 -0.03782 -0.06490 1.47004 D33 -0.56955 -0.00002 -0.02509 -0.03826 -0.06422 -0.63377 D34 1.53494 -0.00010 -0.02725 -0.03782 -0.06490 1.47004 D35 -2.73982 -0.00001 -0.02969 -0.04381 -0.07308 -2.81290 D36 -0.47372 0.00029 0.00398 0.10464 0.10893 -0.36479 D37 2.68047 0.00007 -0.00036 0.08899 0.09001 2.77049 D38 -2.58206 0.00022 0.00744 0.10606 0.11303 -2.46903 D39 0.57213 0.00000 0.00310 0.09041 0.09412 0.66625 D40 1.69501 0.00027 0.00818 0.11290 0.12026 1.81526 D41 -1.43399 0.00005 0.00384 0.09725 0.10134 -1.33265 Item Value Threshold Converged? Maximum Force 0.001988 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.191385 0.001800 NO RMS Displacement 0.057356 0.001200 NO Predicted change in Energy=-8.910941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184429 -0.815856 1.471629 2 6 0 1.692306 -0.147071 -1.380512 3 6 0 1.725010 1.070995 -0.878860 4 6 0 0.657301 1.709463 -0.009461 5 6 0 -0.764818 1.096665 -0.078580 6 6 0 -1.070165 -0.043617 0.875369 7 1 0 -0.474461 -1.596529 2.148627 8 1 0 2.480009 -0.527570 -2.002317 9 1 0 2.567534 1.707105 -1.085885 10 1 0 0.576176 2.750453 -0.309935 11 1 0 -1.471559 1.893932 0.134515 12 1 0 -2.118574 -0.199354 1.059560 13 1 0 0.865203 -0.713931 1.269163 14 1 0 0.887206 -0.819537 -1.150926 15 1 0 -0.970766 0.777269 -1.097059 16 1 0 0.995314 1.720725 1.023665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.479097 0.000000 3 C 3.568047 1.317729 0.000000 4 C 3.046206 2.529375 1.517728 0.000000 5 C 2.529375 3.046206 2.615407 1.550072 0.000000 6 C 1.317729 3.568046 3.483200 2.615407 1.517728 7 H 1.073264 4.387554 4.595545 4.107044 3.506858 8 H 4.387554 1.073264 2.094657 3.506858 4.107043 9 H 4.525428 2.071423 1.075798 2.192643 3.534384 10 H 4.058453 3.284437 2.112836 1.086520 2.141682 11 H 3.284437 4.058453 3.452855 2.141682 1.086520 12 H 2.071423 4.525427 4.488251 3.534384 2.192642 13 H 1.073829 2.833057 2.922196 2.747898 2.784177 14 H 2.833056 1.073829 2.085677 2.784177 2.747897 15 H 3.123224 2.833144 2.720496 2.168516 1.087073 16 H 2.833144 3.123224 2.138739 1.087073 2.168516 6 7 8 9 10 6 C 0.000000 7 H 2.094657 0.000000 8 H 4.595544 5.205948 0.000000 9 H 4.488251 5.534418 2.416873 0.000000 10 H 3.452855 5.103392 4.151405 2.378272 0.000000 11 H 2.112836 4.151405 5.103392 4.223570 2.263709 12 H 1.075798 2.416873 5.534418 5.495190 4.223570 13 H 2.085677 1.829517 3.653069 3.782274 3.818251 14 H 2.922195 3.653068 1.829517 3.035070 3.680874 15 H 2.138739 4.051631 3.798677 3.658454 2.627936 16 H 2.720496 3.798678 4.051631 2.631019 1.736232 11 12 13 14 15 11 H 0.000000 12 H 2.378272 0.000000 13 H 3.680874 3.035070 0.000000 14 H 3.818251 3.782273 2.422493 0.000000 15 H 1.736232 2.631018 3.345664 2.450459 0.000000 16 H 2.627936 3.658455 2.450459 3.345664 3.041883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669110 -1.050268 0.490001 2 6 0 1.669110 -1.050268 -0.490000 3 6 0 1.722426 0.033467 0.257719 4 6 0 0.581900 1.002009 0.511931 5 6 0 -0.581900 1.002009 -0.511931 6 6 0 -1.722426 0.033467 -0.257719 7 1 0 -2.523799 -1.682534 0.637115 8 1 0 2.523798 -1.682535 -0.637116 9 1 0 2.644075 0.295034 0.747093 10 1 0 1.004441 2.002953 0.521721 11 1 0 -1.004441 2.002953 -0.521721 12 1 0 -2.644074 0.295034 -0.747094 13 1 0 -0.750310 -1.360932 0.950871 14 1 0 0.750309 -1.360932 -0.950869 15 1 0 -0.184414 0.834228 -1.509720 16 1 0 0.184415 0.834228 1.509720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4783626 2.5407038 2.0538501 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 222.8118198679 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=4687468. SCF Done: E(RHF) = -231.685262654 A.U. after 12 cycles Convg = 0.3163D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254536 0.000776299 -0.003790727 2 6 -0.000867042 0.000652741 0.003722771 3 6 -0.002515037 -0.002647874 -0.000598984 4 6 0.000234048 0.001076337 0.000519662 5 6 -0.000921659 0.000527997 -0.000595907 6 6 0.003629140 0.000048351 0.000722548 7 1 -0.000389701 0.000008129 -0.000421512 8 1 0.000248642 0.000321052 0.000405889 9 1 0.000517822 -0.000009302 -0.000501198 10 1 0.000608956 -0.000356854 -0.000451572 11 1 -0.000177896 -0.000648895 0.000499374 12 1 -0.000367904 -0.000340487 0.000517816 13 1 -0.000003317 0.000347393 0.004048469 14 1 -0.000109690 -0.000083636 -0.004061002 15 1 0.000437560 0.000385453 0.000062612 16 1 -0.000578459 -0.000056704 -0.000078239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061002 RMS 0.001423338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002639742 RMS 0.000744093 Search for a local minimum. Step number 15 out of a maximum of 99 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 14 15 DE= -1.04D-03 DEPred=-8.91D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 6.01D-01 DXNew= 4.6006D+00 1.8025D+00 Trust test= 1.17D+00 RLast= 6.01D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00116 0.00350 0.00812 0.01245 0.01599 Eigenvalues --- 0.01799 0.02500 0.03105 0.03329 0.04212 Eigenvalues --- 0.04302 0.04998 0.05260 0.06385 0.09904 Eigenvalues --- 0.10293 0.10431 0.10893 0.12585 0.13013 Eigenvalues --- 0.15335 0.15734 0.16000 0.16936 0.18741 Eigenvalues --- 0.21733 0.26178 0.27697 0.28464 0.32400 Eigenvalues --- 0.33224 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37507 0.37651 0.50383 Eigenvalues --- 0.50803 0.71552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.55666190D-04. Matrix for removal 2 Erem= -231.683207890968 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.99735 0.00000 0.00000 0.00000 0.00265 Point # 5 is marked for removal RFO step: Lambda=-1.13571840D-03 EMin= 1.15595074D-03 Iteration 1 RMS(Cart)= 0.05003078 RMS(Int)= 0.00979296 Iteration 2 RMS(Cart)= 0.00909194 RMS(Int)= 0.00131258 Iteration 3 RMS(Cart)= 0.00006931 RMS(Int)= 0.00131133 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00131133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114 R2 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761 R3 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789 R4 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897 R5 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114 R6 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761 R7 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897 R8 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789 R9 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R10 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314 R11 2.92921 -0.00065 -0.00001 -0.00606 -0.00699 2.92222 R12 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R13 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R14 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R15 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R16 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R17 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314 R18 4.57785 0.00264 -0.00173 0.32827 0.32657 4.90441 A1 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235 A2 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461 A3 1.40620 -0.00041 0.00038 -0.07721 -0.07869 1.32752 A4 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559 A5 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624 A6 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235 A7 1.40620 -0.00041 0.00038 -0.07721 -0.07869 1.32752 A8 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461 A9 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624 A10 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559 A11 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894 A12 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915 A13 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500 A14 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A15 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A16 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A17 1.87332 0.00076 0.00001 -0.00013 0.00098 1.87430 A18 1.90895 0.00001 -0.00001 0.00018 0.00034 1.90928 A19 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 A20 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A21 1.87332 0.00076 0.00001 -0.00013 0.00098 1.87430 A22 1.90895 0.00001 -0.00001 0.00018 0.00034 1.90928 A23 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A24 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A25 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 A26 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894 A27 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915 A28 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500 A29 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99792 A30 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99793 D1 3.12447 0.00009 -0.00002 -0.01170 -0.01015 3.11433 D2 -0.01051 -0.00003 -0.00002 -0.00228 -0.00169 -0.01220 D3 -0.05923 0.00077 0.00001 -0.00869 -0.00730 -0.06654 D4 3.08897 0.00065 0.00000 0.00073 0.00115 3.09012 D5 -0.79088 -0.00060 0.00035 -0.08864 -0.08563 -0.87652 D6 2.35732 -0.00072 0.00034 -0.07922 -0.07718 2.28014 D7 -0.66227 -0.00067 0.00031 -0.06664 -0.06319 -0.72546 D8 2.43929 -0.00002 0.00034 -0.06376 -0.06053 2.37876 D9 1.70878 0.00016 -0.00073 0.14495 0.14311 1.85189 D10 -2.38310 -0.00080 -0.00034 0.06214 0.06400 -2.31910 D11 3.12447 0.00009 -0.00002 -0.01170 -0.01015 3.11433 D12 -0.01051 -0.00003 -0.00002 -0.00228 -0.00169 -0.01220 D13 -0.79088 -0.00060 0.00035 -0.08864 -0.08563 -0.87652 D14 2.35732 -0.00072 0.00034 -0.07922 -0.07718 2.28014 D15 -0.05923 0.00077 0.00001 -0.00869 -0.00731 -0.06654 D16 3.08897 0.00065 0.00000 0.00072 0.00115 3.09012 D17 1.70878 0.00016 -0.00073 0.14495 0.14311 1.85189 D18 -2.38310 -0.00080 -0.00034 0.06214 0.06400 -2.31910 D19 -0.66227 -0.00067 0.00031 -0.06664 -0.06319 -0.72546 D20 2.43929 -0.00002 0.00034 -0.06376 -0.06053 2.37876 D21 -0.36479 0.00003 -0.00032 0.09831 0.09872 -0.26607 D22 -2.46903 -0.00026 -0.00032 0.09797 0.09750 -2.37153 D23 1.81526 -0.00052 -0.00032 0.10023 0.09935 1.91461 D24 2.77049 0.00015 -0.00032 0.08932 0.09068 2.86117 D25 0.66625 -0.00015 -0.00031 0.08899 0.08946 0.75571 D26 -1.33265 -0.00041 -0.00032 0.09124 0.09131 -1.24134 D27 1.54536 -0.00061 -0.00005 -0.05365 -0.05560 1.48976 D28 -2.63402 -0.00064 -0.00007 -0.05336 -0.05441 -2.68842 D29 -0.63377 -0.00028 -0.00006 -0.05599 -0.05669 -0.69046 D30 -2.63402 -0.00064 -0.00007 -0.05336 -0.05441 -2.68842 D31 -0.53021 -0.00067 -0.00009 -0.05307 -0.05321 -0.58342 D32 1.47004 -0.00031 -0.00008 -0.05570 -0.05550 1.41454 D33 -0.63377 -0.00028 -0.00006 -0.05599 -0.05669 -0.69046 D34 1.47004 -0.00031 -0.00008 -0.05570 -0.05550 1.41454 D35 -2.81290 0.00005 -0.00007 -0.05834 -0.05778 -2.87068 D36 -0.36479 0.00003 -0.00032 0.09831 0.09872 -0.26607 D37 2.77049 0.00015 -0.00032 0.08932 0.09068 2.86117 D38 -2.46903 -0.00026 -0.00032 0.09797 0.09750 -2.37153 D39 0.66625 -0.00015 -0.00031 0.08899 0.08946 0.75571 D40 1.81526 -0.00052 -0.00032 0.10023 0.09935 1.91461 D41 -1.33265 -0.00041 -0.00032 0.09124 0.09131 -1.24134 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.190737 0.001800 NO RMS Displacement 0.056435 0.001200 NO Predicted change in Energy=-7.803919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158151 -0.786229 1.497918 2 6 0 1.653659 -0.147835 -1.408173 3 6 0 1.731093 1.044751 -0.851812 4 6 0 0.656012 1.707810 -0.009759 5 6 0 -0.762743 1.096487 -0.078194 6 6 0 -1.054466 -0.068195 0.850737 7 1 0 -0.434929 -1.583516 2.160471 8 1 0 2.443725 -0.548160 -2.013801 9 1 0 2.614641 1.642294 -0.992614 10 1 0 0.580325 2.741956 -0.336549 11 1 0 -1.469195 1.887234 0.161852 12 1 0 -2.101039 -0.285365 0.973458 13 1 0 0.890502 -0.612997 1.349984 14 1 0 0.799567 -0.775020 -1.238661 15 1 0 -0.980668 0.803567 -1.102417 16 1 0 0.982957 1.746363 1.026554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.483615 0.000000 3 C 3.527459 1.318255 0.000000 4 C 3.025919 2.528691 1.518058 0.000000 5 C 2.528691 3.025918 2.611586 1.546372 0.000000 6 C 1.318255 3.527458 3.449154 2.611586 1.518058 7 H 1.072963 4.377054 4.546789 4.090584 3.507350 8 H 4.377055 1.072963 2.096528 3.507350 4.090584 9 H 4.448466 2.073822 1.075890 2.192378 3.541298 10 H 4.044590 3.263635 2.114300 1.087188 2.139661 11 H 3.263635 4.044590 3.461089 2.139661 1.087188 12 H 2.073822 4.448465 4.448152 3.541298 2.192378 13 H 1.073111 2.899348 2.881429 2.700006 2.774031 14 H 2.899347 1.073111 2.080615 2.774031 2.700006 15 H 3.156854 2.817505 2.733975 2.165704 1.087347 16 H 2.817505 3.156854 2.140146 1.087347 2.165705 6 7 8 9 10 6 C 0.000000 7 H 2.096528 0.000000 8 H 4.546789 5.175245 0.000000 9 H 4.448152 5.444968 2.422834 0.000000 10 H 3.461089 5.096622 4.136459 2.403771 0.000000 11 H 2.114300 4.136459 5.096622 4.250941 2.275849 12 H 1.075890 2.422834 5.444967 5.460673 4.250942 13 H 2.080615 1.831819 3.705639 3.680592 3.767799 14 H 2.881428 3.705638 1.831819 3.032892 3.637442 15 H 2.140146 4.079514 3.792659 3.693476 2.603959 16 H 2.733976 3.792659 4.079515 2.598127 1.735329 11 12 13 14 15 11 H 0.000000 12 H 2.403771 0.000000 13 H 3.637442 3.032892 0.000000 14 H 3.767800 3.680591 2.595305 0.000000 15 H 1.735329 2.598126 3.394437 2.383220 0.000000 16 H 2.603959 3.693476 2.383220 3.394437 3.045850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661320 -1.031736 0.523365 2 6 0 1.661319 -1.031737 -0.523365 3 6 0 1.700817 0.008611 0.285285 4 6 0 0.577559 1.003828 0.514045 5 6 0 -0.577558 1.003828 -0.514045 6 6 0 -1.700817 0.008611 -0.285285 7 1 0 -2.502844 -1.683844 0.656935 8 1 0 2.502843 -1.683845 -0.656935 9 1 0 2.596596 0.215726 0.844053 10 1 0 1.018643 1.997495 0.507187 11 1 0 -1.018643 1.997496 -0.507187 12 1 0 -2.596596 0.215726 -0.844054 13 1 0 -0.760453 -1.278916 1.051482 14 1 0 0.760452 -1.278917 -1.051481 15 1 0 -0.171623 0.865324 -1.513224 16 1 0 0.171623 0.865324 1.513224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4388433 2.5557422 2.0917783 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 223.1916149666 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=4687468. SCF Done: E(RHF) = -231.686189375 A.U. after 12 cycles Convg = 0.2789D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000501391 0.002279766 -0.004750638 2 6 -0.001464945 0.002308059 0.004532545 3 6 -0.002467272 -0.002565181 -0.001067185 4 6 0.000826957 0.001166179 0.000600302 5 6 -0.001393053 0.000154649 -0.000663081 6 6 0.003520301 0.000108131 0.001183984 7 1 -0.000296040 -0.000175305 -0.000538774 8 1 0.000312552 0.000136847 0.000540626 9 1 0.000493326 0.000007934 -0.000596791 10 1 0.000716011 -0.000517994 -0.000621800 11 1 -0.000141164 -0.000823238 0.000685553 12 1 -0.000366739 -0.000303294 0.000610816 13 1 0.000411384 -0.000739405 0.004025586 14 1 0.000388806 -0.001127523 -0.003936841 15 1 0.000398634 0.000236833 0.000260610 16 1 -0.000437367 -0.000146456 -0.000264912 ------------------------------------------------------------------- Cartesian Forces: Max 0.004750638 RMS 0.001627981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002823609 RMS 0.000795072 Search for a local minimum. Step number 16 out of a maximum of 99 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 15 16 DE= -9.27D-04 DEPred=-7.80D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 6.24D-01 DXNew= 4.6006D+00 1.8712D+00 Trust test= 1.19D+00 RLast= 6.24D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00088 0.00331 0.00851 0.01338 0.01611 Eigenvalues --- 0.01887 0.02549 0.03263 0.03486 0.04481 Eigenvalues --- 0.04699 0.05112 0.05281 0.06406 0.09704 Eigenvalues --- 0.09755 0.09941 0.10485 0.11961 0.12595 Eigenvalues --- 0.14711 0.15602 0.15999 0.16357 0.19280 Eigenvalues --- 0.21241 0.26198 0.27511 0.28694 0.32940 Eigenvalues --- 0.33341 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37377 0.37639 0.49807 Eigenvalues --- 0.50943 0.69446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.69648273D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.684221394027 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.91461 0.00000 0.00000 0.00149 0.08391 Point # 5 is marked for removal RFO step: Lambda=-1.06653014D-03 EMin= 8.84862753D-04 Iteration 1 RMS(Cart)= 0.03405322 RMS(Int)= 0.00765135 Iteration 2 RMS(Cart)= 0.00669005 RMS(Int)= 0.00046348 Iteration 3 RMS(Cart)= 0.00005101 RMS(Int)= 0.00046216 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046216 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824 R2 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718 R3 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462 R4 5.47897 -0.00098 -0.02861 0.15732 0.12903 5.60801 R5 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824 R6 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718 R7 5.47897 -0.00098 -0.02861 0.15732 0.12903 5.60801 R8 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462 R9 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R10 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454 R11 2.92222 0.00015 0.00072 -0.00480 -0.00380 2.91842 R12 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R13 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R14 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R15 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R16 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R17 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454 R18 4.90441 0.00240 -0.06980 0.36597 0.29590 5.20031 A1 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645 A2 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308 A3 1.32752 0.00004 0.01762 -0.06943 -0.05077 1.27674 A4 2.04559 -0.00085 -0.00060 -0.00142 -0.00216 2.04343 A5 2.30624 -0.00052 0.00401 -0.02071 -0.01770 2.28854 A6 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645 A7 1.32752 0.00004 0.01762 -0.06943 -0.05077 1.27674 A8 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308 A9 2.30624 -0.00052 0.00401 -0.02070 -0.01770 2.28854 A10 2.04559 -0.00085 -0.00060 -0.00142 -0.00216 2.04343 A11 2.19894 0.00096 0.00219 0.00606 0.00831 2.20726 A12 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328 A13 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247 A14 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A15 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A16 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A17 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A18 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A19 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 A20 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A21 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A22 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A23 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A24 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A25 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 A26 2.19894 0.00096 0.00219 0.00606 0.00831 2.20726 A27 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328 A28 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247 A29 1.99792 -0.00173 0.01377 -0.08806 -0.07335 1.92457 A30 1.99793 -0.00173 0.01377 -0.08806 -0.07335 1.92457 D1 3.11433 0.00030 0.00266 -0.00604 -0.00422 3.11010 D2 -0.01220 0.00012 0.00018 0.00262 0.00249 -0.00971 D3 -0.06654 0.00092 0.00439 0.00691 0.01118 -0.05536 D4 3.09012 0.00074 0.00192 0.01557 0.01789 3.10801 D5 -0.87652 -0.00037 0.02020 -0.07483 -0.05595 -0.93247 D6 2.28014 -0.00055 0.01772 -0.06617 -0.04924 2.23090 D7 -0.72546 -0.00037 0.01339 -0.05428 -0.04189 -0.76735 D8 2.37876 0.00022 0.01503 -0.04203 -0.02729 2.35147 D9 1.85189 -0.00044 -0.03447 0.10928 0.07463 1.92652 D10 -2.31910 -0.00101 -0.01601 0.03561 0.01942 -2.29968 D11 3.11433 0.00030 0.00266 -0.00604 -0.00422 3.11010 D12 -0.01220 0.00012 0.00018 0.00262 0.00249 -0.00971 D13 -0.87652 -0.00037 0.02020 -0.07483 -0.05595 -0.93247 D14 2.28014 -0.00055 0.01772 -0.06617 -0.04924 2.23090 D15 -0.06654 0.00092 0.00439 0.00691 0.01118 -0.05536 D16 3.09012 0.00074 0.00192 0.01557 0.01789 3.10801 D17 1.85189 -0.00044 -0.03447 0.10928 0.07463 1.92652 D18 -2.31910 -0.00101 -0.01601 0.03561 0.01942 -2.29968 D19 -0.72546 -0.00037 0.01339 -0.05428 -0.04189 -0.76735 D20 2.37876 0.00022 0.01503 -0.04203 -0.02729 2.35147 D21 -0.26607 0.00007 -0.02145 0.08901 0.06767 -0.19840 D22 -2.37153 -0.00030 -0.02162 0.08666 0.06541 -2.30612 D23 1.91461 -0.00045 -0.02258 0.08697 0.06482 1.97943 D24 2.86117 0.00023 -0.01908 0.08074 0.06123 2.92239 D25 0.75571 -0.00014 -0.01925 0.07839 0.05896 0.81467 D26 -1.24134 -0.00029 -0.02020 0.07870 0.05838 -1.18296 D27 1.48976 -0.00069 0.00778 -0.05748 -0.04878 1.44098 D28 -2.68842 -0.00075 0.00740 -0.05952 -0.05165 -2.74007 D29 -0.69046 -0.00026 0.00851 -0.05516 -0.04622 -0.73668 D30 -2.68842 -0.00075 0.00740 -0.05952 -0.05165 -2.74007 D31 -0.58342 -0.00080 0.00702 -0.06155 -0.05452 -0.63794 D32 1.41454 -0.00032 0.00813 -0.05720 -0.04909 1.36545 D33 -0.69046 -0.00026 0.00851 -0.05516 -0.04622 -0.73668 D34 1.41454 -0.00032 0.00813 -0.05720 -0.04909 1.36545 D35 -2.87068 0.00017 0.00924 -0.05284 -0.04366 -2.91434 D36 -0.26607 0.00007 -0.02145 0.08901 0.06767 -0.19840 D37 2.86117 0.00023 -0.01908 0.08074 0.06123 2.92239 D38 -2.37153 -0.00030 -0.02162 0.08666 0.06541 -2.30612 D39 0.75571 -0.00014 -0.01925 0.07839 0.05896 0.81467 D40 1.91461 -0.00045 -0.02258 0.08697 0.06482 1.97943 D41 -1.24134 -0.00029 -0.02020 0.07870 0.05838 -1.18296 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.147269 0.001800 NO RMS Displacement 0.038696 0.001200 NO Predicted change in Energy=-6.364305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142006 -0.769902 1.513232 2 6 0 1.631240 -0.149525 -1.424183 3 6 0 1.727916 1.023752 -0.834417 4 6 0 0.653508 1.711466 -0.013403 5 6 0 -0.763783 1.101098 -0.074944 6 6 0 -1.036498 -0.081708 0.834982 7 1 0 -0.421688 -1.579087 2.159577 8 1 0 2.431354 -0.554618 -2.012810 9 1 0 2.636632 1.592200 -0.935603 10 1 0 0.587772 2.737251 -0.367280 11 1 0 -1.471991 1.881085 0.193099 12 1 0 -2.078052 -0.340215 0.921435 13 1 0 0.904029 -0.556066 1.424099 14 1 0 0.751628 -0.751660 -1.316593 15 1 0 -0.994210 0.826964 -1.101139 16 1 0 0.975436 1.772107 1.022940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.486786 0.000000 3 C 3.496463 1.316719 0.000000 4 C 3.020040 2.531709 1.517026 0.000000 5 C 2.531709 3.020039 2.606021 1.544360 0.000000 6 C 1.316719 3.496463 3.413344 2.606021 1.517026 7 H 1.072737 4.370526 4.512158 4.087251 3.506209 8 H 4.370526 1.072737 2.091575 3.506210 4.087251 9 H 4.392851 2.069572 1.076632 2.190310 3.541854 10 H 4.045865 3.246436 2.110503 1.087100 2.142232 11 H 3.246435 4.045865 3.468460 2.142232 1.087100 12 H 2.069572 4.392850 4.407813 3.541854 2.190310 13 H 1.071381 2.967630 2.876719 2.696456 2.788354 14 H 2.967629 1.071382 2.082719 2.788354 2.696456 15 H 3.179806 2.819729 2.742232 2.163443 1.086886 16 H 2.819729 3.179806 2.139168 1.086886 2.163443 6 7 8 9 10 6 C 0.000000 7 H 2.091575 0.000000 8 H 4.512157 5.157344 0.000000 9 H 4.407813 5.384284 2.410673 0.000000 10 H 3.468460 5.102430 4.116183 2.414944 0.000000 11 H 2.110503 4.116183 5.102430 4.270621 2.299928 12 H 1.076632 2.410673 5.384283 5.423196 4.270621 13 H 2.082719 1.828940 3.760993 3.631137 3.762312 14 H 2.876718 3.760992 1.828940 3.031843 3.619467 15 H 2.139168 4.092570 3.804524 3.714296 2.586583 16 H 2.742232 3.804524 4.092570 2.574457 1.736231 11 12 13 14 15 11 H 0.000000 12 H 2.414945 0.000000 13 H 3.619466 3.031842 0.000000 14 H 3.762313 3.631135 2.751886 0.000000 15 H 1.736231 2.574457 3.448610 2.363561 0.000000 16 H 2.586583 3.714296 2.363561 3.448609 3.047049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657835 -1.022392 0.539447 2 6 0 1.657835 -1.022392 -0.539446 3 6 0 1.679967 -0.008808 0.300736 4 6 0 0.576127 1.009704 0.514140 5 6 0 -0.576127 1.009704 -0.514140 6 6 0 -1.679966 -0.008808 -0.300736 7 1 0 -2.495229 -1.683575 0.650678 8 1 0 2.495229 -1.683575 -0.650678 9 1 0 2.557399 0.159958 0.901373 10 1 0 1.039283 1.992960 0.492247 11 1 0 -1.039283 1.992960 -0.492247 12 1 0 -2.557399 0.159957 -0.901375 13 1 0 -0.787921 -1.233823 1.128008 14 1 0 0.787920 -1.233824 -1.128007 15 1 0 -0.166986 0.893456 -1.514346 16 1 0 0.166986 0.893456 1.514346 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3958252 2.5713042 2.1155036 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 223.4401027641 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=4687468. SCF Done: E(RHF) = -231.686984403 A.U. after 10 cycles Convg = 0.6687D-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 -0.000369844 0.001939842 -0.002653599 2 6 -0.001237986 0.001811548 0.002475279 3 6 -0.000946387 -0.000534833 -0.000521163 4 6 0.000419454 0.000365010 -0.000113287 5 6 -0.000557228 -0.000043543 0.000098009 6 6 0.001021852 0.000358702 0.000529527 7 1 -0.000067030 -0.000486333 -0.000342622 8 1 0.000386020 -0.000257901 0.000378010 9 1 0.000260587 -0.000123932 -0.000061084 10 1 0.000055976 -0.000171928 -0.000258646 11 1 0.000076746 -0.000137740 0.000273365 12 1 -0.000092383 -0.000268522 0.000079735 13 1 0.001271478 -0.000863130 0.002556265 14 1 -0.000165916 -0.001716356 -0.002433653 15 1 0.000131498 0.000136666 0.000078761 16 1 -0.000186836 -0.000007549 -0.000084899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653599 RMS 0.000961767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568749 RMS 0.000443664 Search for a local minimum. Step number 17 out of a maximum of 99 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 16 17 DE= -7.95D-04 DEPred=-6.36D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 4.86D-01 DXNew= 4.6006D+00 1.4575D+00 Trust test= 1.25D+00 RLast= 4.86D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00090 0.00336 0.00886 0.01342 0.01614 Eigenvalues --- 0.01956 0.02514 0.03302 0.03692 0.04514 Eigenvalues --- 0.04637 0.04936 0.05314 0.05416 0.07941 Eigenvalues --- 0.09549 0.09897 0.10484 0.11238 0.12579 Eigenvalues --- 0.13927 0.15412 0.15997 0.16344 0.19726 Eigenvalues --- 0.21051 0.26253 0.27364 0.28573 0.33319 Eigenvalues --- 0.34099 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37397 0.37633 0.49354 Eigenvalues --- 0.51000 0.67546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.54118357D-05. Matrix for removal 2 Erem= -231.684221394027 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.98001 0.00000 0.00000 0.00000 0.01999 Point # 5 is marked for removal RFO step: Lambda=-8.26995716D-04 EMin= 8.97727704D-04 Iteration 1 RMS(Cart)= 0.03940327 RMS(Int)= 0.00928947 Iteration 2 RMS(Cart)= 0.00826376 RMS(Int)= 0.00047556 Iteration 3 RMS(Cart)= 0.00006510 RMS(Int)= 0.00047352 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047352 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648 R2 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803 R3 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462 R4 5.60801 -0.00069 -0.00715 0.13476 0.12789 5.73589 R5 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648 R6 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803 R7 5.60801 -0.00069 -0.00715 0.13476 0.12789 5.73589 R8 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462 R9 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R10 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580 R11 2.91842 -0.00007 0.00040 -0.00737 -0.00725 2.91116 R12 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468 R13 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R14 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R15 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468 R16 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R17 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580 R18 5.20031 0.00157 -0.01918 0.33591 0.31630 5.51661 A1 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651 A2 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020 A3 1.27674 0.00017 0.00469 -0.05586 -0.05095 1.22579 A4 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641 A5 2.28854 -0.00064 0.00128 -0.03159 -0.03168 2.25686 A6 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651 A7 1.27674 0.00017 0.00469 -0.05586 -0.05095 1.22579 A8 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020 A9 2.28854 -0.00064 0.00128 -0.03159 -0.03168 2.25686 A10 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641 A11 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645 A12 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657 A13 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997 A14 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A15 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A16 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A17 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A18 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A19 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 A20 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A21 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A22 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A23 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A24 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A25 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 A26 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645 A27 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657 A28 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997 A29 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758 A30 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758 D1 3.11010 0.00027 0.00091 -0.00148 -0.00076 3.10935 D2 -0.00971 0.00014 0.00013 0.00018 0.00021 -0.00951 D3 -0.05536 0.00047 0.00106 0.00932 0.01072 -0.04464 D4 3.10801 0.00034 0.00027 0.01097 0.01168 3.11969 D5 -0.93247 -0.00041 0.00570 -0.07060 -0.06489 -0.99736 D6 2.23090 -0.00054 0.00491 -0.06894 -0.06393 2.16697 D7 -0.76735 -0.00013 0.00359 -0.04427 -0.04027 -0.80762 D8 2.35147 0.00007 0.00373 -0.03400 -0.02935 2.32212 D9 1.92652 -0.00055 -0.00881 0.07794 0.06803 1.99455 D10 -2.29968 -0.00069 -0.00381 0.01618 0.01370 -2.28597 D11 3.11010 0.00027 0.00091 -0.00148 -0.00076 3.10935 D12 -0.00971 0.00014 0.00013 0.00018 0.00021 -0.00951 D13 -0.93247 -0.00041 0.00570 -0.07059 -0.06489 -0.99736 D14 2.23090 -0.00054 0.00491 -0.06894 -0.06393 2.16697 D15 -0.05536 0.00047 0.00106 0.00932 0.01072 -0.04464 D16 3.10801 0.00034 0.00027 0.01097 0.01168 3.11969 D17 1.92652 -0.00055 -0.00881 0.07794 0.06803 1.99455 D18 -2.29968 -0.00069 -0.00381 0.01618 0.01370 -2.28597 D19 -0.76735 -0.00013 0.00359 -0.04427 -0.04027 -0.80762 D20 2.35147 0.00007 0.00373 -0.03400 -0.02935 2.32212 D21 -0.19840 0.00004 -0.00633 0.08442 0.07846 -0.11994 D22 -2.30612 -0.00006 -0.00644 0.08145 0.07528 -2.23084 D23 1.97943 -0.00021 -0.00663 0.07907 0.07254 2.05198 D24 2.92239 0.00015 -0.00558 0.08279 0.07749 2.99988 D25 0.81467 0.00006 -0.00568 0.07982 0.07431 0.88897 D26 -1.18296 -0.00009 -0.00587 0.07743 0.07157 -1.11139 D27 1.44098 -0.00046 0.00340 -0.06905 -0.06564 1.37534 D28 -2.74007 -0.00034 0.00345 -0.06808 -0.06466 -2.80473 D29 -0.73668 -0.00023 0.00366 -0.06436 -0.06057 -0.79725 D30 -2.74007 -0.00034 0.00345 -0.06808 -0.06466 -2.80473 D31 -0.63794 -0.00023 0.00350 -0.06712 -0.06368 -0.70162 D32 1.36545 -0.00011 0.00371 -0.06339 -0.05959 1.30586 D33 -0.73668 -0.00023 0.00366 -0.06436 -0.06057 -0.79725 D34 1.36545 -0.00011 0.00371 -0.06339 -0.05959 1.30586 D35 -2.91434 0.00000 0.00392 -0.05966 -0.05551 -2.96985 D36 -0.19840 0.00004 -0.00633 0.08442 0.07846 -0.11994 D37 2.92239 0.00015 -0.00558 0.08279 0.07749 2.99988 D38 -2.30612 -0.00006 -0.00644 0.08145 0.07528 -2.23084 D39 0.81467 0.00006 -0.00568 0.07982 0.07431 0.88898 D40 1.97943 -0.00021 -0.00663 0.07907 0.07254 2.05198 D41 -1.18296 -0.00009 -0.00587 0.07743 0.07157 -1.11139 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.155444 0.001800 NO RMS Displacement 0.044848 0.001200 NO Predicted change in Energy=-5.265394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118861 -0.751392 1.523805 2 6 0 1.602250 -0.154396 -1.435405 3 6 0 1.719051 0.999308 -0.813618 4 6 0 0.647993 1.720049 -0.020384 5 6 0 -0.766420 1.111535 -0.068867 6 6 0 -1.011997 -0.093746 0.815918 7 1 0 -0.400697 -1.579766 2.145168 8 1 0 2.416862 -0.569102 -1.997680 9 1 0 2.655955 1.528409 -0.866861 10 1 0 0.590601 2.734634 -0.407064 11 1 0 -1.473419 1.880434 0.233038 12 1 0 -2.042921 -0.403479 0.858732 13 1 0 0.921962 -0.498206 1.502634 14 1 0 0.700128 -0.731201 -1.398850 15 1 0 -1.014282 0.860675 -1.096536 16 1 0 0.965083 1.809386 1.014963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.474990 0.000000 3 C 3.450568 1.315787 0.000000 4 C 3.013404 2.535041 1.515208 0.000000 5 C 2.535041 3.013404 2.597079 1.540521 0.000000 6 C 1.315787 3.450568 3.362853 2.597079 1.515207 7 H 1.073186 4.343268 4.460871 4.083889 3.504113 8 H 4.343269 1.073186 2.085390 3.504113 4.083889 9 H 4.314207 2.065278 1.077298 2.187501 3.538818 10 H 4.047712 3.229151 2.109513 1.087290 2.142506 11 H 3.229150 4.047712 3.473289 2.142506 1.087290 12 H 2.065278 4.314206 4.349368 3.538818 2.187501 13 H 1.071384 3.035304 2.871049 2.704680 2.812741 14 H 3.035303 1.071384 2.091737 2.812741 2.704680 15 H 3.204173 2.826914 2.751431 2.158654 1.086494 16 H 2.826913 3.204173 2.137382 1.086494 2.158654 6 7 8 9 10 6 C 0.000000 7 H 2.085390 0.000000 8 H 4.460871 5.111093 0.000000 9 H 4.349368 5.298698 2.394884 0.000000 10 H 3.473289 5.109854 4.096335 2.435586 0.000000 11 H 2.109513 4.096335 5.109854 4.287823 2.323696 12 H 1.077298 2.394884 5.298697 5.365566 4.287823 13 H 2.091737 1.825390 3.806830 3.567689 3.769350 14 H 2.871048 3.806828 1.825390 3.035476 3.606612 15 H 2.137382 4.103765 3.824797 3.737548 2.561785 16 H 2.751432 3.824797 4.103765 2.545438 1.737378 11 12 13 14 15 11 H 0.000000 12 H 2.435587 0.000000 13 H 3.606611 3.035476 0.000000 14 H 3.769350 3.567688 2.919265 0.000000 15 H 1.737378 2.545438 3.514439 2.358954 0.000000 16 H 2.561786 3.737548 2.358953 3.514438 3.045713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646209 -1.014513 0.555773 2 6 0 1.646209 -1.014513 -0.555772 3 6 0 1.651630 -0.028220 0.315141 4 6 0 0.575800 1.020513 0.511621 5 6 0 -0.575800 1.020513 -0.511621 6 6 0 -1.651630 -0.028220 -0.315142 7 1 0 -2.475156 -1.691379 0.635941 8 1 0 2.475156 -1.691379 -0.635941 9 1 0 2.503947 0.091228 0.963107 10 1 0 1.062949 1.991633 0.469073 11 1 0 -1.062949 1.991633 -0.469073 12 1 0 -2.503946 0.091228 -0.963108 13 1 0 -0.816298 -1.190725 1.210036 14 1 0 0.816297 -1.190726 -1.210034 15 1 0 -0.165547 0.932562 -1.513832 16 1 0 0.165547 0.932562 1.513832 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3269860 2.6063074 2.1483341 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 223.8146744656 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=4687468. SCF Done: E(RHF) = -231.687543146 A.U. after 11 cycles Convg = 0.3046D-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 -0.000242079 0.000907664 -0.000179687 2 6 -0.000495133 0.000812394 0.000097937 3 6 0.000396313 0.000574045 0.000092344 4 6 0.000110663 -0.000030361 -0.000258070 5 6 -0.000063302 -0.000080142 0.000263317 6 6 -0.000685261 0.000100168 -0.000124384 7 1 0.000275402 -0.000474081 -0.000255489 8 1 0.000143791 -0.000503994 0.000301980 9 1 -0.000049673 -0.000176370 0.000104041 10 1 -0.000133730 -0.000006927 -0.000006846 11 1 0.000097074 0.000092452 0.000002782 12 1 0.000165337 -0.000093499 -0.000091211 13 1 0.000638956 -0.000387525 0.000900544 14 1 -0.000129986 -0.000800020 -0.000844110 15 1 -0.000260424 -0.000074143 -0.000037487 16 1 0.000232051 0.000140341 0.000034340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907664 RMS 0.000374278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000497480 RMS 0.000196096 Search for a local minimum. Step number 18 out of a maximum of 99 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 17 18 DE= -5.59D-04 DEPred=-5.27D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 5.38D-01 DXNew= 4.6006D+00 1.6151D+00 Trust test= 1.06D+00 RLast= 5.38D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00100 0.00342 0.00932 0.01375 0.01617 Eigenvalues --- 0.02019 0.02501 0.03337 0.03899 0.03917 Eigenvalues --- 0.04653 0.05071 0.05394 0.05557 0.07884 Eigenvalues --- 0.09561 0.09851 0.10446 0.11226 0.12550 Eigenvalues --- 0.13697 0.15166 0.15996 0.16350 0.20230 Eigenvalues --- 0.20710 0.26364 0.27169 0.28588 0.33385 Eigenvalues --- 0.34829 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.37410 0.37625 0.48928 Eigenvalues --- 0.51053 0.67629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.71705283D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68002 -0.68589 0.02865 0.28787 -0.31065 Iteration 1 RMS(Cart)= 0.04889445 RMS(Int)= 0.00935894 Iteration 2 RMS(Cart)= 0.00827210 RMS(Int)= 0.00373572 Iteration 3 RMS(Cart)= 0.00003874 RMS(Int)= 0.00373549 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00373549 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824 R2 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869 R3 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655 R4 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638 R5 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824 R6 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869 R7 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638 R8 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655 R9 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R10 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575 R11 2.91116 0.00039 -0.00712 0.00305 -0.00632 2.90484 R12 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R13 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R14 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R15 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R16 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R17 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575 R18 5.51661 0.00047 0.29244 0.01760 0.30716 5.82377 A1 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020 A2 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615 A3 1.22579 0.00021 -0.05924 -0.00032 -0.06304 1.16275 A4 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677 A5 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854 A6 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020 A7 1.22579 0.00021 -0.05924 -0.00032 -0.06304 1.16275 A8 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615 A9 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854 A10 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677 A11 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618 A12 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626 A13 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055 A14 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A15 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A16 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A17 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A18 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A19 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 A20 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A21 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A22 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A23 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A24 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A25 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 A26 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618 A27 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626 A28 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055 A29 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75237 A30 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75238 D1 3.10935 0.00025 -0.00775 0.00700 0.00254 3.11189 D2 -0.00951 0.00019 -0.00082 0.00264 0.00256 -0.00695 D3 -0.04464 0.00009 -0.00510 0.00400 0.00228 -0.04236 D4 3.11969 0.00002 0.00183 -0.00036 0.00229 3.12198 D5 -0.99736 -0.00010 -0.07736 -0.00049 -0.07104 -1.06840 D6 2.16697 -0.00016 -0.07043 -0.00485 -0.07103 2.09595 D7 -0.80762 0.00000 -0.04531 -0.00492 -0.04128 -0.84889 D8 2.32212 -0.00015 -0.04277 -0.00776 -0.04158 2.28055 D9 1.99455 -0.00024 0.09770 0.00345 0.09511 2.08966 D10 -2.28597 -0.00002 0.03370 0.00561 0.04719 -2.23878 D11 3.10935 0.00025 -0.00775 0.00700 0.00254 3.11189 D12 -0.00951 0.00019 -0.00082 0.00264 0.00256 -0.00695 D13 -0.99736 -0.00010 -0.07736 -0.00049 -0.07104 -1.06840 D14 2.16697 -0.00016 -0.07043 -0.00485 -0.07103 2.09595 D15 -0.04464 0.00009 -0.00510 0.00400 0.00228 -0.04236 D16 3.11969 0.00002 0.00183 -0.00036 0.00229 3.12198 D17 1.99455 -0.00024 0.09769 0.00345 0.09511 2.08966 D18 -2.28597 -0.00002 0.03370 0.00561 0.04719 -2.23878 D19 -0.80762 0.00000 -0.04531 -0.00492 -0.04128 -0.84889 D20 2.32212 -0.00015 -0.04277 -0.00776 -0.04158 2.28055 D21 -0.11994 0.00002 0.08905 0.00400 0.09426 -0.02568 D22 -2.23084 0.00002 0.08814 0.00406 0.09155 -2.13929 D23 2.05198 0.00010 0.08857 0.00628 0.09281 2.14479 D24 2.99988 0.00009 0.08236 0.00816 0.09423 3.09411 D25 0.88897 0.00008 0.08146 0.00822 0.09153 0.98050 D26 -1.11139 0.00016 0.08189 0.01044 0.09279 -1.01860 D27 1.37534 -0.00022 -0.06282 -0.00535 -0.07360 1.30175 D28 -2.80473 -0.00009 -0.06232 -0.00477 -0.07013 -2.87486 D29 -0.79725 -0.00010 -0.06216 -0.00591 -0.06993 -0.86718 D30 -2.80473 -0.00009 -0.06232 -0.00477 -0.07013 -2.87486 D31 -0.70162 0.00005 -0.06182 -0.00419 -0.06666 -0.76828 D32 1.30586 0.00003 -0.06166 -0.00533 -0.06646 1.23940 D33 -0.79725 -0.00010 -0.06216 -0.00591 -0.06993 -0.86718 D34 1.30586 0.00003 -0.06166 -0.00533 -0.06646 1.23940 D35 -2.96985 0.00001 -0.06151 -0.00646 -0.06625 -3.03610 D36 -0.11994 0.00002 0.08905 0.00400 0.09426 -0.02568 D37 2.99988 0.00009 0.08236 0.00816 0.09423 3.09411 D38 -2.23084 0.00002 0.08814 0.00406 0.09155 -2.13929 D39 0.88898 0.00008 0.08146 0.00822 0.09153 0.98050 D40 2.05198 0.00010 0.08857 0.00628 0.09281 2.14479 D41 -1.11139 0.00016 0.08189 0.01044 0.09279 -1.01860 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.169685 0.001800 NO RMS Displacement 0.054424 0.001200 NO Predicted change in Energy=-1.001835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090210 -0.725737 1.534927 2 6 0 1.564313 -0.158386 -1.447557 3 6 0 1.712053 0.970432 -0.785977 4 6 0 0.643183 1.727405 -0.026111 5 6 0 -0.768614 1.120520 -0.063917 6 6 0 -0.985346 -0.110723 0.790456 7 1 0 -0.358317 -1.580704 2.126227 8 1 0 2.387637 -0.598858 -1.977281 9 1 0 2.678015 1.447247 -0.777067 10 1 0 0.592889 2.729388 -0.446446 11 1 0 -1.472559 1.878336 0.272769 12 1 0 -1.996399 -0.482332 0.776545 13 1 0 0.934963 -0.413694 1.576170 14 1 0 0.632597 -0.688483 -1.478434 15 1 0 -1.039561 0.896695 -1.092248 16 1 0 0.956644 1.852038 1.006935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.457535 0.000000 3 C 3.392896 1.316718 0.000000 4 C 2.998768 2.534798 1.514228 0.000000 5 C 2.534798 2.998768 2.587973 1.537175 0.000000 6 C 1.316718 3.392895 3.306055 2.587973 1.514228 7 H 1.073539 4.300166 4.390406 4.071750 3.501669 8 H 4.300167 1.073539 2.082857 3.501669 4.071750 9 H 4.210730 2.065901 1.077272 2.187000 3.534768 10 H 4.041083 3.207044 2.112282 1.087742 2.142072 11 H 3.207043 4.041083 3.476634 2.142072 1.087742 12 H 2.065901 4.210729 4.278389 3.534768 2.187000 13 H 1.072405 3.099063 2.845947 2.690120 2.818842 14 H 3.099062 1.072405 2.096836 2.818842 2.690120 15 H 3.230418 2.831890 2.769588 2.158323 1.086727 16 H 2.831890 3.230418 2.135979 1.086727 2.158323 6 7 8 9 10 6 C 0.000000 7 H 2.082857 0.000000 8 H 4.390405 5.034189 0.000000 9 H 4.278389 5.178505 2.389849 0.000000 10 H 3.476634 5.108849 4.079436 2.470010 0.000000 11 H 2.112282 4.079436 5.108849 4.302937 2.346835 12 H 1.077272 2.389849 5.178504 5.290287 4.302937 13 H 2.096836 1.826759 3.843379 3.469735 3.753260 14 H 2.845946 3.843377 1.826759 3.039242 3.570493 15 H 2.135979 4.118274 3.842610 3.771316 2.537857 16 H 2.769588 3.842610 4.118274 2.511900 1.736197 11 12 13 14 15 11 H 0.000000 12 H 2.470011 0.000000 13 H 3.570493 3.039242 0.000000 14 H 3.753260 3.469733 3.081807 0.000000 15 H 1.736197 2.511899 3.568798 2.336245 0.000000 16 H 2.537857 3.771316 2.336245 3.568797 3.050260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629367 -1.001787 0.577756 2 6 0 1.629366 -1.001788 -0.577755 3 6 0 1.618850 -0.052258 0.334401 4 6 0 0.574835 1.030340 0.510188 5 6 0 -0.574835 1.030340 -0.510188 6 6 0 -1.618850 -0.052258 -0.334401 7 1 0 -2.436949 -1.707163 0.630117 8 1 0 2.436948 -1.707164 -0.630117 9 1 0 2.433334 0.005027 1.037146 10 1 0 1.085534 1.988563 0.445562 11 1 0 -1.085534 1.988563 -0.445562 12 1 0 -2.433333 0.005026 -1.037147 13 1 0 -0.838815 -1.120519 1.292585 14 1 0 0.838814 -1.120520 -1.292584 15 1 0 -0.166852 0.976328 -1.515976 16 1 0 0.166853 0.976328 1.515975 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2520699 2.6514018 2.1950507 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 224.3227902006 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=4687468. SCF Done: E(RHF) = -231.687636982 A.U. after 11 cycles Convg = 0.3524D-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 -0.001555112 0.001065234 -0.000343428 2 6 0.000291629 0.001882741 0.000203326 3 6 0.000385108 -0.000397246 -0.000614843 4 6 0.000425108 0.000431997 -0.000353371 5 6 -0.000617803 0.000017594 0.000332000 6 6 0.000000199 -0.000501734 0.000657568 7 1 0.000776525 -0.000201095 0.000012250 8 1 -0.000390205 -0.000700282 0.000030596 9 1 -0.000049161 -0.000139285 -0.000159015 10 1 -0.000070609 -0.000077206 -0.000129047 11 1 0.000100104 0.000008385 0.000132319 12 1 0.000129140 -0.000047326 0.000167885 13 1 -0.000513164 -0.000761172 0.000416614 14 1 0.000918677 -0.000184967 -0.000371661 15 1 0.000202898 -0.000141444 0.000130381 16 1 -0.000033332 -0.000254193 -0.000111574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882741 RMS 0.000526790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000937482 RMS 0.000319247 Search for a local minimum. Step number 19 out of a maximum of 99 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 18 19 DE= -9.38D-05 DEPred=-1.00D-04 R= 9.37D-01 SS= 1.41D+00 RLast= 5.87D-01 DXNew= 4.6006D+00 1.7621D+00 Trust test= 9.37D-01 RLast= 5.87D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00106 0.00351 0.00985 0.01398 0.01631 Eigenvalues --- 0.02091 0.02558 0.03370 0.03932 0.04118 Eigenvalues --- 0.04601 0.05091 0.05481 0.05496 0.08334 Eigenvalues --- 0.09753 0.09856 0.10395 0.11300 0.12511 Eigenvalues --- 0.13761 0.14901 0.15996 0.16359 0.20330 Eigenvalues --- 0.20759 0.26406 0.26900 0.28617 0.33479 Eigenvalues --- 0.35380 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37281 0.37406 0.37612 0.48514 Eigenvalues --- 0.51164 0.67392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.54657117D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46766 0.80729 -0.27001 0.00766 -0.01261 Iteration 1 RMS(Cart)= 0.01378821 RMS(Int)= 0.00029580 Iteration 2 RMS(Cart)= 0.00013029 RMS(Int)= 0.00027506 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027506 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644 R2 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867 R3 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604 R4 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465 R5 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644 R6 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867 R7 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465 R8 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604 R9 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R10 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565 R11 2.90484 0.00072 0.00126 0.00269 0.00383 2.90867 R12 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R13 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R14 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R15 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R16 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R17 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565 R18 5.82377 -0.00031 -0.07096 0.03209 -0.03915 5.78462 A1 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294 A2 2.13615 0.00039 0.00147 0.00114 0.00251 2.13867 A3 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845 A4 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152 A5 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555 A6 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294 A7 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845 A8 2.13615 0.00039 0.00147 0.00114 0.00251 2.13867 A9 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555 A10 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152 A11 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816 A12 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431 A13 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054 A14 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A15 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A16 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A17 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A18 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A19 1.84942 0.00018 0.00193 -0.00046 0.00140 1.85082 A20 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A21 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A22 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A23 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A24 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A25 1.84942 0.00018 0.00193 -0.00046 0.00140 1.85082 A26 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816 A27 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431 A28 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054 A29 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833 A30 1.75238 0.00036 0.02014 -0.00399 0.01596 1.76833 D1 3.11189 0.00028 -0.00171 0.00324 0.00149 3.11338 D2 -0.00695 0.00016 -0.00131 0.00196 0.00059 -0.00636 D3 -0.04236 0.00010 0.00170 0.00034 0.00227 -0.04009 D4 3.12198 -0.00002 0.00209 -0.00094 0.00137 3.12335 D5 -1.06840 0.00050 0.01862 -0.00244 0.01637 -1.05202 D6 2.09595 0.00037 0.01902 -0.00372 0.01547 2.11141 D7 -0.84889 0.00015 0.00990 -0.00121 0.00909 -0.83980 D8 2.28055 -0.00001 0.01317 -0.00396 0.00988 2.29043 D9 2.08966 -0.00044 -0.02975 0.00352 -0.02683 2.06282 D10 -2.23878 0.00036 -0.02045 0.00558 -0.01416 -2.25295 D11 3.11189 0.00028 -0.00171 0.00324 0.00149 3.11338 D12 -0.00695 0.00016 -0.00131 0.00196 0.00059 -0.00636 D13 -1.06840 0.00050 0.01862 -0.00244 0.01637 -1.05202 D14 2.09595 0.00037 0.01902 -0.00372 0.01547 2.11141 D15 -0.04236 0.00010 0.00170 0.00034 0.00227 -0.04009 D16 3.12198 -0.00002 0.00209 -0.00094 0.00137 3.12335 D17 2.08966 -0.00044 -0.02975 0.00352 -0.02683 2.06282 D18 -2.23878 0.00036 -0.02045 0.00558 -0.01416 -2.25295 D19 -0.84889 0.00015 0.00990 -0.00121 0.00909 -0.83980 D20 2.28055 -0.00001 0.01317 -0.00396 0.00988 2.29043 D21 -0.02568 0.00014 -0.02702 0.00866 -0.01818 -0.04387 D22 -2.13929 -0.00002 -0.02648 0.00828 -0.01811 -2.15740 D23 2.14479 -0.00007 -0.02789 0.00991 -0.01798 2.12680 D24 3.09411 0.00025 -0.02741 0.00987 -0.01734 3.07677 D25 0.98050 0.00010 -0.02687 0.00949 -0.01726 0.96324 D26 -1.01860 0.00005 -0.02828 0.01112 -0.01714 -1.03574 D27 1.30175 -0.00031 0.02019 -0.00666 0.01343 1.31517 D28 -2.87486 -0.00014 0.01861 -0.00548 0.01306 -2.86180 D29 -0.86718 -0.00010 0.01963 -0.00658 0.01306 -0.85412 D30 -2.87486 -0.00014 0.01861 -0.00548 0.01306 -2.86180 D31 -0.76828 0.00004 0.01704 -0.00431 0.01269 -0.75559 D32 1.23940 0.00007 0.01805 -0.00541 0.01269 1.25209 D33 -0.86718 -0.00010 0.01963 -0.00658 0.01306 -0.85412 D34 1.23940 0.00007 0.01805 -0.00541 0.01269 1.25209 D35 -3.03610 0.00011 0.01906 -0.00650 0.01269 -3.02341 D36 -0.02568 0.00014 -0.02702 0.00866 -0.01818 -0.04387 D37 3.09411 0.00025 -0.02741 0.00987 -0.01734 3.07677 D38 -2.13929 -0.00002 -0.02648 0.00828 -0.01811 -2.15740 D39 0.98050 0.00010 -0.02687 0.00949 -0.01726 0.96324 D40 2.14479 -0.00007 -0.02789 0.00991 -0.01798 2.12681 D41 -1.01860 0.00005 -0.02828 0.01112 -0.01714 -1.03574 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.046675 0.001800 NO RMS Displacement 0.013730 0.001200 NO Predicted change in Energy=-4.978388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101175 -0.733423 1.535472 2 6 0 1.577455 -0.155780 -1.447861 3 6 0 1.715101 0.978418 -0.795258 4 6 0 0.644714 1.726520 -0.027995 5 6 0 -0.769095 1.118957 -0.061916 6 6 0 -0.993541 -0.106701 0.799166 7 1 0 -0.373531 -1.583517 2.131811 8 1 0 2.400364 -0.590240 -1.983141 9 1 0 2.674852 1.467559 -0.799861 10 1 0 0.590884 2.730171 -0.443397 11 1 0 -1.471636 1.880078 0.269601 12 1 0 -2.009680 -0.464276 0.797514 13 1 0 0.929041 -0.438394 1.568463 14 1 0 0.654272 -0.700539 -1.468980 15 1 0 -1.038237 0.888858 -1.089168 16 1 0 0.961500 1.845454 1.004541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.471562 0.000000 3 C 3.414903 1.315767 0.000000 4 C 3.008670 2.535562 1.514620 0.000000 5 C 2.535562 3.008670 2.593988 1.539202 0.000000 6 C 1.315767 3.414903 3.325119 2.593988 1.514620 7 H 1.073526 4.319587 4.415159 4.081413 3.503180 8 H 4.319587 1.073526 2.083588 3.503180 4.081413 9 H 4.243162 2.063835 1.077219 2.187304 3.539331 10 H 4.048623 3.211072 2.110997 1.087554 2.142681 11 H 3.211072 4.048623 3.478823 2.142681 1.087554 12 H 2.063835 4.243161 4.300266 3.539331 2.187304 13 H 1.072136 3.098148 2.865733 2.704879 2.822613 14 H 3.098147 1.072136 2.097179 2.822613 2.704879 15 H 3.224688 2.839326 2.770429 2.158724 1.086568 16 H 2.839326 3.224688 2.135168 1.086568 2.158724 6 7 8 9 10 6 C 0.000000 7 H 2.083588 0.000000 8 H 4.415159 5.061019 0.000000 9 H 4.300266 5.215017 2.389567 0.000000 10 H 3.478823 5.115633 4.082910 2.462556 0.000000 11 H 2.110997 4.082910 5.115633 4.302010 2.342011 12 H 1.077219 2.389567 5.215016 5.313044 4.302010 13 H 2.097179 1.823558 3.847303 3.505634 3.768519 14 H 2.865732 3.847301 1.823558 3.038275 3.581286 15 H 2.135168 4.114508 3.848492 3.769035 2.541946 16 H 2.770429 3.848492 4.114508 2.516793 1.736838 11 12 13 14 15 11 H 0.000000 12 H 2.462556 0.000000 13 H 3.581286 3.038275 0.000000 14 H 3.768519 3.505632 3.061091 0.000000 15 H 1.736838 2.516792 3.562974 2.352664 0.000000 16 H 2.541946 3.769035 2.352663 3.562973 3.049203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639073 -1.005083 0.571294 2 6 0 1.639073 -1.005084 -0.571294 3 6 0 1.629540 -0.046250 0.329700 4 6 0 0.577417 1.028476 0.508798 5 6 0 -0.577417 1.028476 -0.508798 6 6 0 -1.629540 -0.046250 -0.329701 7 1 0 -2.451537 -1.704532 0.627253 8 1 0 2.451537 -1.704533 -0.627253 9 1 0 2.452398 0.025388 1.021202 10 1 0 1.082809 1.989407 0.445847 11 1 0 -1.082808 1.989407 -0.445847 12 1 0 -2.452397 0.025388 -1.021203 13 1 0 -0.843566 -1.141063 1.277094 14 1 0 0.843565 -1.141064 -1.277093 15 1 0 -0.171592 0.967946 -1.514915 16 1 0 0.171592 0.967946 1.514915 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2708549 2.6299000 2.1751367 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 224.0296038950 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=4687468. SCF Done: E(RHF) = -231.687689466 A.U. after 10 cycles Convg = 0.4842D-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 -0.000173621 0.000363098 0.000572925 2 6 -0.000122921 0.000328809 -0.000605792 3 6 0.000232284 0.000183080 -0.000033023 4 6 0.000056350 -0.000082919 -0.000056432 5 6 0.000019098 -0.000093122 0.000064798 6 6 -0.000293785 -0.000039577 0.000026196 7 1 0.000292518 -0.000219554 -0.000103185 8 1 -0.000046758 -0.000353864 0.000130441 9 1 -0.000070453 0.000038357 0.000062608 10 1 -0.000175467 0.000028497 0.000002780 11 1 0.000100608 0.000146163 -0.000011081 12 1 0.000023054 0.000072233 -0.000067863 13 1 -0.000227662 -0.000239459 0.000079124 14 1 0.000332933 -0.000006162 -0.000067465 15 1 0.000015278 -0.000068748 -0.000017464 16 1 0.000038544 -0.000056832 0.000023434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605792 RMS 0.000193552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000284485 RMS 0.000107048 Search for a local minimum. Step number 20 out of a maximum of 99 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 18 19 20 DE= -5.25D-05 DEPred=-4.98D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 4.6006D+00 3.1927D-01 Trust test= 1.05D+00 RLast= 1.06D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00111 0.00326 0.00972 0.01397 0.01626 Eigenvalues --- 0.01994 0.02571 0.03351 0.04016 0.04081 Eigenvalues --- 0.04700 0.05093 0.05331 0.05471 0.07045 Eigenvalues --- 0.09727 0.09855 0.10460 0.11334 0.12541 Eigenvalues --- 0.13435 0.14953 0.15996 0.16506 0.20159 Eigenvalues --- 0.20659 0.26618 0.26972 0.29027 0.33527 Eigenvalues --- 0.35294 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37392 0.37623 0.48616 Eigenvalues --- 0.51132 0.69561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.88206238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49475 -0.33797 -0.24467 0.10776 -0.01988 Iteration 1 RMS(Cart)= 0.00489302 RMS(Int)= 0.00002865 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00002810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002810 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644 R2 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883 R3 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580 R4 5.85465 0.00028 0.00936 0.02577 0.03513 5.88977 R5 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644 R6 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883 R7 5.85465 0.00028 0.00936 0.02577 0.03513 5.88978 R8 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580 R9 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R10 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559 R11 2.90867 -0.00003 0.00147 -0.00115 0.00030 2.90897 R12 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R13 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R14 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R15 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R16 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R17 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559 R18 5.78462 -0.00009 0.00687 0.03183 0.03870 5.82332 A1 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447 A2 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026 A3 1.17845 0.00013 0.00135 -0.00392 -0.00259 1.17585 A4 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838 A5 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444 A6 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447 A7 1.17845 0.00013 0.00135 -0.00392 -0.00259 1.17585 A8 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026 A9 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444 A10 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838 A11 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848 A12 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449 A13 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007 A14 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A15 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A16 1.90647 -0.00008 -0.00087 0.00014 -0.00075 1.90572 A17 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A18 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A19 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 A20 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A21 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A22 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A23 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A24 1.90647 -0.00008 -0.00086 0.00014 -0.00075 1.90572 A25 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 A26 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848 A27 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449 A28 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007 A29 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536 A30 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536 D1 3.11338 0.00017 0.00112 0.00351 0.00469 3.11807 D2 -0.00636 0.00013 0.00072 0.00161 0.00235 -0.00401 D3 -0.04009 -0.00003 0.00076 0.00145 0.00222 -0.03787 D4 3.12335 -0.00007 0.00036 -0.00045 -0.00012 3.12323 D5 -1.05202 0.00013 0.00155 0.00043 0.00203 -1.05000 D6 2.11141 0.00009 0.00116 -0.00148 -0.00031 2.11111 D7 -0.83980 0.00008 0.00073 0.00146 0.00225 -0.83756 D8 2.29043 -0.00011 0.00041 -0.00050 -0.00008 2.29035 D9 2.06282 -0.00012 -0.00286 0.00227 -0.00052 2.06230 D10 -2.25295 0.00016 -0.00043 0.00031 -0.00015 -2.25310 D11 3.11338 0.00017 0.00112 0.00351 0.00469 3.11807 D12 -0.00636 0.00013 0.00072 0.00161 0.00235 -0.00401 D13 -1.05202 0.00013 0.00155 0.00043 0.00203 -1.05000 D14 2.11141 0.00009 0.00116 -0.00148 -0.00031 2.11111 D15 -0.04009 -0.00003 0.00076 0.00145 0.00222 -0.03787 D16 3.12335 -0.00007 0.00036 -0.00045 -0.00012 3.12323 D17 2.06282 -0.00012 -0.00286 0.00227 -0.00052 2.06230 D18 -2.25295 0.00016 -0.00043 0.00031 -0.00015 -2.25310 D19 -0.83980 0.00008 0.00073 0.00146 0.00225 -0.83755 D20 2.29043 -0.00011 0.00041 -0.00050 -0.00008 2.29035 D21 -0.04387 -0.00001 0.00023 0.00026 0.00047 -0.04340 D22 -2.15740 0.00005 0.00008 0.00084 0.00089 -2.15651 D23 2.12680 0.00000 0.00057 -0.00033 0.00021 2.12701 D24 3.07677 0.00003 0.00060 0.00210 0.00272 3.07949 D25 0.96324 0.00010 0.00045 0.00269 0.00314 0.96637 D26 -1.03574 0.00004 0.00094 0.00151 0.00245 -1.03329 D27 1.31517 -0.00001 -0.00010 0.00605 0.00590 1.32107 D28 -2.86180 0.00004 0.00012 0.00630 0.00639 -2.85541 D29 -0.85412 0.00000 -0.00010 0.00643 0.00630 -0.84782 D30 -2.86180 0.00004 0.00012 0.00630 0.00639 -2.85541 D31 -0.75559 0.00010 0.00034 0.00655 0.00689 -0.74870 D32 1.25209 0.00005 0.00012 0.00668 0.00680 1.25889 D33 -0.85412 0.00000 -0.00010 0.00643 0.00630 -0.84782 D34 1.25209 0.00005 0.00012 0.00668 0.00680 1.25889 D35 -3.02341 0.00000 -0.00010 0.00681 0.00671 -3.01670 D36 -0.04387 -0.00001 0.00023 0.00026 0.00047 -0.04340 D37 3.07677 0.00003 0.00060 0.00210 0.00272 3.07949 D38 -2.15740 0.00005 0.00008 0.00084 0.00089 -2.15651 D39 0.96324 0.00010 0.00045 0.00269 0.00314 0.96638 D40 2.12681 0.00000 0.00057 -0.00033 0.00021 2.12701 D41 -1.03574 0.00004 0.00094 0.00151 0.00246 -1.03329 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.020317 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-1.053431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105085 -0.731893 1.542216 2 6 0 1.579280 -0.152444 -1.454836 3 6 0 1.716045 0.979841 -0.798732 4 6 0 0.645622 1.724629 -0.028355 5 6 0 -0.768368 1.117032 -0.061375 6 6 0 -0.995340 -0.106128 0.802545 7 1 0 -0.377080 -1.582958 2.137484 8 1 0 2.402604 -0.587746 -1.988958 9 1 0 2.675715 1.469091 -0.800447 10 1 0 0.589615 2.729342 -0.440910 11 1 0 -1.470076 1.880227 0.267146 12 1 0 -2.011403 -0.463801 0.798006 13 1 0 0.925175 -0.437938 1.579086 14 1 0 0.656976 -0.698283 -1.479731 15 1 0 -1.036285 0.883726 -1.088247 16 1 0 0.963894 1.840447 1.004101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.486426 0.000000 3 C 3.424410 1.315769 0.000000 4 C 3.010773 2.535739 1.514594 0.000000 5 C 2.535739 3.010773 2.595154 1.539362 0.000000 6 C 1.315769 3.424409 3.330919 2.595154 1.514594 7 H 1.073609 4.333413 4.423852 4.083737 3.504002 8 H 4.333414 1.073609 2.084546 3.504002 4.083737 9 H 4.250324 2.063921 1.077189 2.186939 3.540040 10 H 4.049142 3.211258 2.111311 1.087560 2.141894 11 H 3.211258 4.049142 3.478240 2.141894 1.087560 12 H 2.063921 4.250323 4.304363 3.540040 2.186939 13 H 1.072010 3.116736 2.879164 2.709005 2.824381 14 H 3.116735 1.072010 2.097972 2.824381 2.709005 15 H 3.224390 2.837114 2.769184 2.158542 1.086589 16 H 2.837114 3.224390 2.134615 1.086589 2.158542 6 7 8 9 10 6 C 0.000000 7 H 2.084546 0.000000 8 H 4.423852 5.073915 0.000000 9 H 4.304363 5.221686 2.391177 0.000000 10 H 3.478240 5.116498 4.084906 2.463598 0.000000 11 H 2.111311 4.084906 5.116498 4.300741 2.337662 12 H 1.077189 2.391177 5.221684 5.316032 4.300741 13 H 2.097973 1.821743 3.864735 3.516153 3.771558 14 H 2.879163 3.864734 1.821743 3.038790 3.582221 15 H 2.134615 4.113929 3.847398 3.768876 2.543403 16 H 2.769184 3.847398 4.113929 2.514882 1.737319 11 12 13 14 15 11 H 0.000000 12 H 2.463598 0.000000 13 H 3.582220 3.038790 0.000000 14 H 3.771558 3.516151 3.081570 0.000000 15 H 1.737319 2.514882 3.564938 2.350138 0.000000 16 H 2.543403 3.768877 2.350137 3.564937 3.048599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.647118 -1.002794 0.570784 2 6 0 1.647118 -1.002795 -0.570784 3 6 0 1.632074 -0.045524 0.331798 4 6 0 0.576591 1.026038 0.509854 5 6 0 -0.576591 1.026038 -0.509855 6 6 0 -1.632074 -0.045524 -0.331798 7 1 0 -2.459028 -1.703230 0.623968 8 1 0 2.459027 -1.703231 -0.623968 9 1 0 2.451429 0.026121 1.027398 10 1 0 1.079030 1.988677 0.449289 11 1 0 -1.079030 1.988677 -0.449289 12 1 0 -2.451428 0.026121 -1.027399 13 1 0 -0.856024 -1.139947 1.281111 14 1 0 0.856023 -1.139948 -1.281109 15 1 0 -0.168679 0.962065 -1.514938 16 1 0 0.168679 0.962065 1.514938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2810479 2.6164444 2.1693134 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 223.9064943931 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=4687468. SCF Done: E(RHF) = -231.687705856 A.U. after 9 cycles Convg = 0.4518D-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 -0.000004670 0.000028202 0.000564431 2 6 0.000002231 -0.000022515 -0.000564692 3 6 0.000147771 -0.000036960 0.000070225 4 6 -0.000055515 -0.000075148 -0.000009353 5 6 0.000092313 -0.000010707 0.000013433 6 6 -0.000072862 -0.000137810 -0.000061916 7 1 -0.000006818 -0.000062369 -0.000081871 8 1 0.000046972 -0.000031321 0.000086326 9 1 -0.000039522 0.000011170 0.000033941 10 1 -0.000038756 0.000039840 0.000057322 11 1 -0.000000076 0.000050764 -0.000061629 12 1 0.000020372 0.000033513 -0.000036063 13 1 -0.000113169 0.000033906 -0.000130017 14 1 0.000049137 0.000115492 0.000122902 15 1 -0.000078805 0.000005243 0.000023164 16 1 0.000051399 0.000058701 -0.000026204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564692 RMS 0.000131313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162184 RMS 0.000051953 Search for a local minimum. Step number 21 out of a maximum of 99 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 18 19 20 21 DE= -1.64D-05 DEPred=-1.05D-05 R= 1.56D+00 SS= 1.41D+00 RLast= 6.75D-02 DXNew= 4.6006D+00 2.0241D-01 Trust test= 1.56D+00 RLast= 6.75D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00085 0.00276 0.00969 0.01384 0.01627 Eigenvalues --- 0.01983 0.02701 0.03347 0.03611 0.04082 Eigenvalues --- 0.04406 0.04950 0.05091 0.05469 0.07032 Eigenvalues --- 0.09735 0.09864 0.10537 0.11592 0.12548 Eigenvalues --- 0.14864 0.14940 0.15997 0.16496 0.20662 Eigenvalues --- 0.21484 0.26521 0.26982 0.29191 0.33526 Eigenvalues --- 0.35325 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37271 0.37386 0.37627 0.48646 Eigenvalues --- 0.51134 0.69364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.21904750D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62338 -0.50148 0.04383 -0.28374 0.11801 Iteration 1 RMS(Cart)= 0.00577254 RMS(Int)= 0.00012631 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00012570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640 R2 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888 R3 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582 R4 5.88977 0.00016 0.02656 0.01423 0.04071 5.93048 R5 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640 R6 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888 R7 5.88978 0.00016 0.02656 0.01423 0.04071 5.93048 R8 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582 R9 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R10 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542 R11 2.90897 0.00002 0.00046 0.00003 0.00055 2.90952 R12 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R13 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R14 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R15 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R16 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R17 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542 R18 5.82332 -0.00009 0.03293 0.01716 0.05025 5.87357 A1 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547 A2 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015 A3 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886 A4 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744 A5 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289 A6 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547 A7 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886 A8 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015 A9 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289 A10 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744 A11 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836 A12 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481 A13 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987 A14 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A15 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A16 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A17 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A18 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A19 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 A20 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A21 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A22 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A23 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A24 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A25 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 A26 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836 A27 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481 A28 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987 A29 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004 A30 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004 D1 3.11807 0.00005 0.00361 -0.00071 0.00292 3.12099 D2 -0.00401 0.00005 0.00194 0.00064 0.00260 -0.00141 D3 -0.03787 -0.00006 0.00077 -0.00102 -0.00035 -0.03822 D4 3.12323 -0.00005 -0.00091 0.00034 -0.00066 3.12257 D5 -1.05000 0.00004 -0.00086 -0.00127 -0.00220 -1.05220 D6 2.11111 0.00005 -0.00253 0.00009 -0.00251 2.10859 D7 -0.83756 0.00003 0.00042 0.00092 0.00117 -0.83639 D8 2.29035 -0.00007 -0.00227 0.00062 -0.00193 2.28842 D9 2.06230 0.00004 0.00414 0.00228 0.00671 2.06901 D10 -2.25310 0.00003 0.00438 -0.00042 0.00362 -2.24947 D11 3.11807 0.00005 0.00361 -0.00071 0.00292 3.12099 D12 -0.00401 0.00005 0.00194 0.00064 0.00260 -0.00141 D13 -1.05000 0.00004 -0.00086 -0.00127 -0.00220 -1.05219 D14 2.11111 0.00005 -0.00253 0.00009 -0.00251 2.10860 D15 -0.03787 -0.00006 0.00077 -0.00102 -0.00035 -0.03822 D16 3.12323 -0.00005 -0.00091 0.00034 -0.00066 3.12257 D17 2.06230 0.00004 0.00414 0.00228 0.00671 2.06901 D18 -2.25310 0.00003 0.00438 -0.00042 0.00362 -2.24947 D19 -0.83755 0.00003 0.00042 0.00092 0.00117 -0.83639 D20 2.29035 -0.00007 -0.00227 0.00062 -0.00193 2.28842 D21 -0.04340 0.00002 0.00444 0.00299 0.00735 -0.03604 D22 -2.15651 0.00002 0.00464 0.00226 0.00686 -2.14965 D23 2.12701 0.00006 0.00476 0.00301 0.00777 2.13479 D24 3.07949 0.00001 0.00605 0.00169 0.00766 3.08715 D25 0.96637 0.00001 0.00625 0.00096 0.00716 0.97354 D26 -1.03329 0.00005 0.00637 0.00171 0.00808 -1.02521 D27 1.32107 0.00001 0.00086 0.00020 0.00111 1.32218 D28 -2.85541 0.00004 0.00159 0.00069 0.00232 -2.85309 D29 -0.84782 0.00000 0.00108 0.00018 0.00126 -0.84656 D30 -2.85541 0.00004 0.00159 0.00069 0.00232 -2.85309 D31 -0.74870 0.00006 0.00231 0.00119 0.00352 -0.74518 D32 1.25889 0.00002 0.00180 0.00068 0.00246 1.26135 D33 -0.84782 0.00000 0.00108 0.00018 0.00126 -0.84656 D34 1.25889 0.00002 0.00180 0.00068 0.00246 1.26135 D35 -3.01670 -0.00001 0.00130 0.00017 0.00141 -3.01530 D36 -0.04340 0.00002 0.00444 0.00299 0.00735 -0.03604 D37 3.07949 0.00001 0.00605 0.00169 0.00766 3.08715 D38 -2.15651 0.00002 0.00464 0.00226 0.00686 -2.14965 D39 0.96638 0.00001 0.00625 0.00096 0.00716 0.97354 D40 2.12701 0.00006 0.00476 0.00301 0.00777 2.13479 D41 -1.03329 0.00005 0.00637 0.00171 0.00808 -1.02521 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.026080 0.001800 NO RMS Displacement 0.005775 0.001200 NO Predicted change in Energy=-5.713738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107935 -0.729073 1.550193 2 6 0 1.579483 -0.149088 -1.463106 3 6 0 1.717516 0.979120 -0.800322 4 6 0 0.646599 1.722761 -0.029011 5 6 0 -0.767714 1.115096 -0.060538 6 6 0 -0.995889 -0.107559 0.804237 7 1 0 -0.378993 -1.581747 2.143630 8 1 0 2.403260 -0.586025 -1.995244 9 1 0 2.678472 1.465626 -0.795944 10 1 0 0.589274 2.727937 -0.440348 11 1 0 -1.468806 1.879464 0.266687 12 1 0 -2.010647 -0.468533 0.793892 13 1 0 0.921159 -0.431721 1.592301 14 1 0 0.655709 -0.692173 -1.493532 15 1 0 -1.036476 0.880675 -1.086910 16 1 0 0.966277 1.838384 1.003008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.501962 0.000000 3 C 3.431489 1.315747 0.000000 4 C 3.012424 2.535886 1.514855 0.000000 5 C 2.535886 3.012424 2.596563 1.539654 0.000000 6 C 1.315747 3.431488 3.334374 2.596563 1.514855 7 H 1.073635 4.347032 4.429474 4.085582 3.504628 8 H 4.347032 1.073635 2.085128 3.504628 4.085582 9 H 4.252661 2.064021 1.077099 2.186964 3.541171 10 H 4.049602 3.209957 2.112078 1.087596 2.141712 11 H 3.209957 4.049602 3.478761 2.141712 1.087596 12 H 2.064021 4.252660 4.305394 3.541171 2.186964 13 H 1.072019 3.138277 2.889516 2.710319 2.824325 14 H 3.138276 1.072019 2.097902 2.824325 2.710319 15 H 3.226111 2.836402 2.770613 2.158935 1.086566 16 H 2.836402 3.226110 2.134173 1.086566 2.158935 6 7 8 9 10 6 C 0.000000 7 H 2.085128 0.000000 8 H 4.429473 5.085535 0.000000 9 H 4.305394 5.222611 2.392348 0.000000 10 H 3.478761 5.117407 4.085412 2.466703 0.000000 11 H 2.112078 4.085412 5.117407 4.301204 2.335701 12 H 1.077099 2.392348 5.222610 5.315673 4.301204 13 H 2.097903 1.821240 3.884702 3.520198 3.771638 14 H 2.889514 3.884700 1.821240 3.038798 3.579213 15 H 2.134173 4.114875 3.848124 3.771958 2.544304 16 H 2.770613 3.848124 4.114874 2.511332 1.736869 11 12 13 14 15 11 H 0.000000 12 H 2.466704 0.000000 13 H 3.579213 3.038798 0.000000 14 H 3.771638 3.520196 3.108161 0.000000 15 H 1.736869 2.511332 3.568317 2.345780 0.000000 16 H 2.544304 3.771958 2.345779 3.568317 3.048931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654991 -0.999457 0.571786 2 6 0 1.654991 -0.999458 -0.571786 3 6 0 1.633099 -0.046722 0.335410 4 6 0 0.575893 1.023940 0.510862 5 6 0 -0.575893 1.023940 -0.510862 6 6 0 -1.633099 -0.046722 -0.335410 7 1 0 -2.465623 -1.701660 0.621588 8 1 0 2.465622 -1.701660 -0.621588 9 1 0 2.446890 0.021632 1.037703 10 1 0 1.076887 1.987470 0.451874 11 1 0 -1.076887 1.987470 -0.451874 12 1 0 -2.446889 0.021631 -1.037704 13 1 0 -0.869005 -1.133261 1.288409 14 1 0 0.869004 -1.133262 -1.288408 15 1 0 -0.166642 0.959254 -1.515330 16 1 0 0.166643 0.959254 1.515330 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2883074 2.6038820 2.1654406 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 223.7935008512 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=4687468. SCF Done: E(RHF) = -231.687713229 A.U. after 9 cycles Convg = 0.5825D-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 0.000189084 -0.000150389 0.000313358 2 6 -0.000011047 -0.000265017 -0.000293605 3 6 -0.000097007 -0.000043423 0.000083579 4 6 -0.000064416 -0.000088911 0.000079255 5 6 0.000111447 -0.000020824 -0.000074039 6 6 0.000101209 0.000033610 -0.000083112 7 1 -0.000138796 0.000056977 -0.000023091 8 1 0.000053827 0.000141282 0.000013670 9 1 0.000014783 0.000028886 0.000024146 10 1 0.000027384 0.000001666 -0.000012291 11 1 -0.000020527 -0.000017665 0.000013051 12 1 -0.000030251 0.000007207 -0.000025862 13 1 -0.000084004 0.000104047 -0.000133981 14 1 -0.000021825 0.000142879 0.000122234 15 1 -0.000028823 0.000028675 -0.000006037 16 1 -0.000001039 0.000040999 0.000002724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313358 RMS 0.000103337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000175956 RMS 0.000048864 Search for a local minimum. Step number 22 out of a maximum of 99 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 19 20 21 22 DE= -7.37D-06 DEPred=-5.71D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 8.31D-02 DXNew= 4.6006D+00 2.4931D-01 Trust test= 1.29D+00 RLast= 8.31D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00069 0.00251 0.00969 0.01369 0.01629 Eigenvalues --- 0.01965 0.02651 0.03312 0.03343 0.04088 Eigenvalues --- 0.04519 0.05086 0.05199 0.05469 0.07343 Eigenvalues --- 0.09753 0.09877 0.10560 0.11504 0.12557 Eigenvalues --- 0.14924 0.15262 0.15997 0.16660 0.20700 Eigenvalues --- 0.21958 0.26924 0.26973 0.29308 0.33569 Eigenvalues --- 0.35372 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37290 0.37485 0.37634 0.48656 Eigenvalues --- 0.51147 0.69271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.50231830D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46850 -0.55310 -0.05690 0.11965 0.02185 Iteration 1 RMS(Cart)= 0.00365775 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651 R2 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880 R3 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570 R4 5.93048 0.00003 0.01371 0.00778 0.02148 5.95196 R5 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651 R6 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880 R7 5.93048 0.00003 0.01371 0.00778 0.02148 5.95196 R8 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570 R9 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R10 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545 R11 2.90952 -0.00012 -0.00017 -0.00022 -0.00039 2.90914 R12 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R13 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R14 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R15 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R16 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R17 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545 R18 5.87357 -0.00002 0.01910 0.00950 0.02860 5.90218 A1 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514 A2 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13961 A3 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351 A4 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830 A5 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288 A6 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514 A7 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351 A8 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13960 A9 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288 A10 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830 A11 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837 A12 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500 A13 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966 A14 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A15 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A16 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A17 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A18 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A19 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 A20 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A21 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A22 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A23 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A24 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A25 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 A26 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837 A27 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500 A28 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966 A29 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637 A30 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637 D1 3.12099 -0.00003 0.00070 -0.00088 -0.00018 3.12080 D2 -0.00141 -0.00001 0.00088 -0.00028 0.00061 -0.00080 D3 -0.03822 -0.00004 -0.00072 -0.00055 -0.00127 -0.03949 D4 3.12257 -0.00002 -0.00054 0.00006 -0.00048 3.12209 D5 -1.05220 -0.00002 -0.00197 -0.00059 -0.00256 -1.05475 D6 2.10859 0.00000 -0.00179 0.00002 -0.00177 2.10683 D7 -0.83639 0.00001 -0.00003 0.00085 0.00081 -0.83558 D8 2.28842 0.00000 -0.00139 0.00116 -0.00024 2.28818 D9 2.06901 0.00008 0.00491 0.00062 0.00556 2.07457 D10 -2.24947 -0.00005 0.00268 -0.00099 0.00167 -2.24781 D11 3.12099 -0.00003 0.00070 -0.00088 -0.00018 3.12080 D12 -0.00141 -0.00001 0.00088 -0.00028 0.00061 -0.00080 D13 -1.05219 -0.00002 -0.00197 -0.00059 -0.00256 -1.05475 D14 2.10860 0.00000 -0.00179 0.00002 -0.00177 2.10683 D15 -0.03822 -0.00004 -0.00072 -0.00055 -0.00127 -0.03949 D16 3.12257 -0.00002 -0.00054 0.00006 -0.00048 3.12209 D17 2.06901 0.00008 0.00491 0.00062 0.00556 2.07457 D18 -2.24947 -0.00005 0.00268 -0.00099 0.00167 -2.24781 D19 -0.83639 0.00001 -0.00003 0.00085 0.00081 -0.83558 D20 2.28842 0.00000 -0.00139 0.00116 -0.00024 2.28818 D21 -0.03604 0.00000 0.00392 0.00118 0.00511 -0.03093 D22 -2.14965 0.00001 0.00370 0.00164 0.00534 -2.14431 D23 2.13479 0.00003 0.00414 0.00150 0.00565 2.14044 D24 3.08715 -0.00002 0.00375 0.00060 0.00436 3.09150 D25 0.97354 -0.00001 0.00353 0.00106 0.00459 0.97813 D26 -1.02521 0.00001 0.00397 0.00092 0.00490 -1.02031 D27 1.32218 0.00007 -0.00027 0.00068 0.00042 1.32261 D28 -2.85309 0.00002 0.00023 -0.00020 0.00004 -2.85305 D29 -0.84656 0.00003 -0.00026 0.00026 0.00000 -0.84655 D30 -2.85309 0.00002 0.00023 -0.00020 0.00004 -2.85305 D31 -0.74518 -0.00002 0.00073 -0.00108 -0.00035 -0.74553 D32 1.26135 -0.00002 0.00024 -0.00062 -0.00038 1.26097 D33 -0.84656 0.00003 -0.00026 0.00026 0.00000 -0.84655 D34 1.26135 -0.00002 0.00024 -0.00062 -0.00038 1.26097 D35 -3.01530 -0.00001 -0.00026 -0.00016 -0.00042 -3.01571 D36 -0.03604 0.00000 0.00392 0.00118 0.00511 -0.03093 D37 3.08715 -0.00002 0.00375 0.00060 0.00436 3.09150 D38 -2.14965 0.00001 0.00370 0.00164 0.00534 -2.14431 D39 0.97354 -0.00001 0.00353 0.00106 0.00459 0.97813 D40 2.13479 0.00003 0.00414 0.00150 0.00565 2.14044 D41 -1.02521 0.00001 0.00397 0.00092 0.00490 -1.02031 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.014676 0.001800 NO RMS Displacement 0.003660 0.001200 NO Predicted change in Energy=-1.294490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108494 -0.726806 1.554584 2 6 0 1.578381 -0.147481 -1.467681 3 6 0 1.717847 0.977814 -0.800151 4 6 0 0.647051 1.721434 -0.028725 5 6 0 -0.767058 1.113836 -0.060701 6 6 0 -0.995167 -0.108709 0.804183 7 1 0 -0.379833 -1.579621 2.147612 8 1 0 2.402441 -0.584278 -1.999410 9 1 0 2.679882 1.462164 -0.791918 10 1 0 0.589928 2.726622 -0.440122 11 1 0 -1.468299 1.878070 0.266589 12 1 0 -2.008980 -0.472252 0.790207 13 1 0 0.919554 -0.426509 1.599622 14 1 0 0.653300 -0.688022 -1.501298 15 1 0 -1.036029 0.879569 -1.087047 16 1 0 0.966763 1.837312 1.003249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.509309 0.000000 3 C 3.433078 1.315802 0.000000 4 C 3.011909 2.535905 1.514818 0.000000 5 C 2.535905 3.011909 2.596158 1.539448 0.000000 6 C 1.315802 3.433077 3.333896 2.596158 1.514818 7 H 1.073593 4.353846 4.430580 4.085083 3.504469 8 H 4.353846 1.073593 2.084951 3.504469 4.085083 9 H 4.251200 2.064199 1.077114 2.186798 3.540820 10 H 4.048803 3.208330 2.111907 1.087618 2.141600 11 H 3.208330 4.048803 3.478494 2.141600 1.087618 12 H 2.064199 4.251199 4.303622 3.540820 2.186798 13 H 1.071956 3.149644 2.892801 2.709138 2.823826 14 H 3.149643 1.071956 2.097588 2.823826 2.709138 15 H 3.227844 2.834581 2.770522 2.159060 1.086560 16 H 2.834581 3.227843 2.134271 1.086560 2.159060 6 7 8 9 10 6 C 0.000000 7 H 2.084951 0.000000 8 H 4.430580 5.092107 0.000000 9 H 4.303622 5.220647 2.392266 0.000000 10 H 3.478494 5.116691 4.083948 2.467898 0.000000 11 H 2.111907 4.083948 5.116691 4.301258 2.335761 12 H 1.077114 2.392266 5.220646 5.313239 4.301258 13 H 2.097588 1.821639 3.895751 3.519276 3.769806 14 H 2.892800 3.895749 1.821639 3.038676 3.576297 15 H 2.134271 4.115972 3.846859 3.772866 2.544377 16 H 2.770522 3.846859 4.115972 2.509609 1.736719 11 12 13 14 15 11 H 0.000000 12 H 2.467898 0.000000 13 H 3.576297 3.038676 0.000000 14 H 3.769806 3.519274 3.123297 0.000000 15 H 1.736719 2.509608 3.570481 2.341533 0.000000 16 H 2.544377 3.772866 2.341533 3.570480 3.049227 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658543 -0.997210 0.572756 2 6 0 1.658542 -0.997210 -0.572755 3 6 0 1.632318 -0.047921 0.338012 4 6 0 0.574835 1.022670 0.511899 5 6 0 -0.574835 1.022670 -0.511899 6 6 0 -1.632318 -0.047921 -0.338012 7 1 0 -2.469229 -1.699413 0.620725 8 1 0 2.469228 -1.699413 -0.620725 9 1 0 2.442643 0.017860 1.044568 10 1 0 1.076109 1.986133 0.453800 11 1 0 -1.076109 1.986133 -0.453800 12 1 0 -2.442642 0.017860 -1.044569 13 1 0 -0.875561 -1.128024 1.293114 14 1 0 0.875559 -1.128025 -1.293112 15 1 0 -0.164077 0.958207 -1.515759 16 1 0 0.164077 0.958207 1.515759 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2921976 2.5991226 2.1656059 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 223.7763717551 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=4687468. SCF Done: E(RHF) = -231.687715525 A.U. after 9 cycles Convg = 0.4047D-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 0.000054916 -0.000117937 0.000068198 2 6 0.000049679 -0.000126117 -0.000056591 3 6 -0.000067812 -0.000050228 0.000046271 4 6 -0.000023897 -0.000018359 0.000014934 5 6 0.000030278 0.000003474 -0.000014226 6 6 0.000084698 0.000010826 -0.000044397 7 1 -0.000073394 0.000053698 0.000027943 8 1 0.000012807 0.000087668 -0.000034660 9 1 0.000017504 0.000004231 -0.000001731 10 1 0.000022110 0.000009553 -0.000011894 11 1 -0.000022574 -0.000008470 0.000011843 12 1 -0.000015199 -0.000009608 0.000001987 13 1 -0.000024035 0.000059724 -0.000051243 14 1 -0.000028337 0.000062478 0.000045424 15 1 0.000005428 0.000025885 0.000008276 16 1 -0.000022172 0.000013182 -0.000010133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126117 RMS 0.000045464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081838 RMS 0.000024118 Search for a local minimum. Step number 23 out of a maximum of 99 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 19 20 21 22 23 DE= -2.30D-06 DEPred=-1.29D-06 R= 1.77D+00 SS= 1.41D+00 RLast= 4.72D-02 DXNew= 4.6006D+00 1.4146D-01 Trust test= 1.77D+00 RLast= 4.72D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00255 0.00970 0.01317 0.01630 Eigenvalues --- 0.01933 0.02466 0.03313 0.03343 0.04092 Eigenvalues --- 0.04815 0.05081 0.05187 0.05470 0.07002 Eigenvalues --- 0.09760 0.09878 0.10577 0.11203 0.12556 Eigenvalues --- 0.13192 0.14915 0.15997 0.16719 0.19874 Eigenvalues --- 0.20728 0.26661 0.26961 0.29041 0.33504 Eigenvalues --- 0.35401 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37324 0.37392 0.37638 0.48655 Eigenvalues --- 0.51156 0.69741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.72501489D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76123 -0.81770 -0.08948 0.19707 -0.05112 Iteration 1 RMS(Cart)= 0.00205995 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48651 -0.00001 -0.00001 0.00007 0.00005 2.48656 R2 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874 R3 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567 R4 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327 R5 2.48651 -0.00001 -0.00001 0.00007 0.00005 2.48656 R6 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874 R7 5.95196 0.00001 0.00884 0.00247 0.01131 5.96328 R8 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567 R9 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R10 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551 R11 2.90914 -0.00005 -0.00017 -0.00014 -0.00031 2.90883 R12 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R13 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R14 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R15 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R16 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R17 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551 R18 5.90218 -0.00001 0.01129 0.00372 0.01500 5.91718 A1 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485 A2 2.13961 -0.00006 -0.00051 0.00002 -0.00050 2.13911 A3 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042 A4 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909 A5 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384 A6 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485 A7 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042 A8 2.13960 -0.00006 -0.00051 0.00002 -0.00050 2.13911 A9 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384 A10 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909 A11 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856 A12 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490 A13 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955 A14 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A15 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A16 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A17 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A18 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A19 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 A20 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A21 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A22 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A23 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A24 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A25 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 A26 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856 A27 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490 A28 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955 A29 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448 A30 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448 D1 3.12080 -0.00004 -0.00091 -0.00072 -0.00164 3.11917 D2 -0.00080 -0.00003 0.00000 -0.00034 -0.00035 -0.00115 D3 -0.03949 -0.00001 -0.00116 -0.00014 -0.00130 -0.04079 D4 3.12209 0.00000 -0.00024 0.00024 -0.00001 3.12208 D5 -1.05475 -0.00001 -0.00128 -0.00056 -0.00184 -1.05660 D6 2.10683 0.00000 -0.00037 -0.00018 -0.00055 2.10627 D7 -0.83558 0.00000 0.00068 -0.00007 0.00062 -0.83496 D8 2.28818 0.00002 0.00044 0.00049 0.00093 2.28911 D9 2.07457 0.00003 0.00256 0.00050 0.00305 2.07762 D10 -2.24781 -0.00003 0.00036 0.00018 0.00054 -2.24727 D11 3.12080 -0.00004 -0.00091 -0.00072 -0.00164 3.11917 D12 -0.00080 -0.00003 0.00000 -0.00034 -0.00035 -0.00115 D13 -1.05475 -0.00001 -0.00128 -0.00056 -0.00184 -1.05660 D14 2.10683 0.00000 -0.00037 -0.00018 -0.00055 2.10628 D15 -0.03949 -0.00001 -0.00116 -0.00014 -0.00130 -0.04079 D16 3.12209 0.00000 -0.00024 0.00024 -0.00001 3.12208 D17 2.07457 0.00003 0.00256 0.00050 0.00305 2.07762 D18 -2.24781 -0.00003 0.00036 0.00018 0.00054 -2.24727 D19 -0.83558 0.00000 0.00068 -0.00007 0.00062 -0.83496 D20 2.28818 0.00002 0.00044 0.00049 0.00093 2.28911 D21 -0.03093 0.00001 0.00248 0.00092 0.00339 -0.02754 D22 -2.14431 0.00000 0.00263 0.00078 0.00341 -2.14090 D23 2.14044 0.00000 0.00291 0.00061 0.00352 2.14396 D24 3.09150 -0.00001 0.00160 0.00056 0.00215 3.09366 D25 0.97813 -0.00001 0.00175 0.00042 0.00217 0.98030 D26 -1.02031 -0.00001 0.00204 0.00024 0.00228 -1.01803 D27 1.32261 0.00002 0.00009 -0.00057 -0.00048 1.32213 D28 -2.85305 0.00000 -0.00037 -0.00034 -0.00071 -2.85376 D29 -0.84655 0.00000 -0.00032 -0.00042 -0.00074 -0.84730 D30 -2.85305 0.00000 -0.00037 -0.00034 -0.00071 -2.85376 D31 -0.74553 -0.00001 -0.00082 -0.00011 -0.00093 -0.74646 D32 1.26097 -0.00001 -0.00077 -0.00019 -0.00097 1.26001 D33 -0.84655 0.00000 -0.00032 -0.00042 -0.00074 -0.84730 D34 1.26097 -0.00001 -0.00077 -0.00019 -0.00097 1.26001 D35 -3.01571 -0.00001 -0.00073 -0.00028 -0.00100 -3.01672 D36 -0.03093 0.00001 0.00248 0.00092 0.00339 -0.02754 D37 3.09150 -0.00001 0.00160 0.00056 0.00215 3.09366 D38 -2.14431 0.00000 0.00263 0.00078 0.00341 -2.14090 D39 0.97813 -0.00001 0.00175 0.00042 0.00217 0.98030 D40 2.14044 0.00000 0.00291 0.00061 0.00352 2.14396 D41 -1.02031 -0.00001 0.00204 0.00024 0.00228 -1.01803 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007698 0.001800 NO RMS Displacement 0.002061 0.001200 NO Predicted change in Energy=-4.724041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108771 -0.725805 1.556894 2 6 0 1.577928 -0.146778 -1.470072 3 6 0 1.718055 0.976808 -0.799753 4 6 0 0.647257 1.720739 -0.028603 5 6 0 -0.766693 1.113200 -0.060760 6 6 0 -0.994570 -0.109581 0.803875 7 1 0 -0.380741 -1.578048 2.150404 8 1 0 2.402026 -0.582766 -2.002348 9 1 0 2.680657 1.460062 -0.789688 10 1 0 0.590463 2.725829 -0.440382 11 1 0 -1.468104 1.877160 0.266930 12 1 0 -2.007919 -0.474433 0.788181 13 1 0 0.918703 -0.423851 1.603468 14 1 0 0.652099 -0.685891 -1.505372 15 1 0 -1.035754 0.879455 -1.087156 16 1 0 0.966652 1.837044 1.003376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.513225 0.000000 3 C 3.433653 1.315830 0.000000 4 C 3.011803 2.536060 1.514832 0.000000 5 C 2.536061 3.011803 2.595898 1.539284 0.000000 6 C 1.315830 3.433652 3.333197 2.595899 1.514832 7 H 1.073564 4.358069 4.431214 4.084954 3.504429 8 H 4.358069 1.073564 2.084783 3.504429 4.084953 9 H 4.250338 2.064187 1.077144 2.186760 3.540604 10 H 4.048681 3.207370 2.111797 1.087655 2.141626 11 H 3.207369 4.048681 3.478514 2.141626 1.087655 12 H 2.064187 4.250337 4.302385 3.540604 2.186760 13 H 1.071937 3.155629 2.894181 2.708617 2.823605 14 H 3.155628 1.071937 2.097315 2.823605 2.708617 15 H 3.229111 2.833922 2.770477 2.158894 1.086517 16 H 2.833921 3.229110 2.134453 1.086517 2.158894 6 7 8 9 10 6 C 0.000000 7 H 2.084783 0.000000 8 H 4.431214 5.097031 0.000000 9 H 4.302385 5.219809 2.391929 0.000000 10 H 3.478514 5.116519 4.082683 2.468419 0.000000 11 H 2.111797 4.082683 5.116519 4.301469 2.336285 12 H 1.077144 2.391929 5.219808 5.311750 4.301469 13 H 2.097315 1.822049 3.902231 3.518637 3.769025 14 H 2.894180 3.902230 1.822049 3.038481 3.574611 15 H 2.134453 4.117057 3.846296 3.773235 2.544012 16 H 2.770477 3.846296 4.117057 2.508986 1.736633 11 12 13 14 15 11 H 0.000000 12 H 2.468419 0.000000 13 H 3.574610 3.038481 0.000000 14 H 3.769025 3.518635 3.131235 0.000000 15 H 1.736633 2.508985 3.571830 2.339671 0.000000 16 H 2.544012 3.773236 2.339670 3.571829 3.049087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660465 -0.996104 0.573188 2 6 0 1.660464 -0.996104 -0.573188 3 6 0 1.631638 -0.048765 0.339570 4 6 0 0.574266 1.022124 0.512414 5 6 0 -0.574265 1.022124 -0.512414 6 6 0 -1.631638 -0.048765 -0.339570 7 1 0 -2.471795 -1.697555 0.620612 8 1 0 2.471795 -1.697556 -0.620612 9 1 0 2.440259 0.015706 1.048240 10 1 0 1.076045 1.985385 0.454625 11 1 0 -1.076045 1.985385 -0.454625 12 1 0 -2.440259 0.015705 -1.048241 13 1 0 -0.879063 -1.125239 1.295534 14 1 0 0.879062 -1.125240 -1.295533 15 1 0 -0.162520 0.958177 -1.515856 16 1 0 0.162521 0.958177 1.515856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938320 2.5967568 2.1657192 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 223.7671400334 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=4687468. SCF Done: E(RHF) = -231.687716133 A.U. after 9 cycles Convg = 0.2353D-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 -0.000009945 -0.000015993 -0.000049842 2 6 0.000016709 0.000000206 0.000050604 3 6 -0.000016908 0.000009979 -0.000010461 4 6 0.000018170 -0.000006333 0.000017042 5 6 -0.000007378 -0.000018846 -0.000015846 6 6 0.000004096 0.000019910 0.000009041 7 1 -0.000000965 0.000016847 0.000019203 8 1 -0.000010851 0.000010722 -0.000020512 9 1 0.000003653 -0.000002128 -0.000000505 10 1 0.000009007 -0.000007460 -0.000008885 11 1 -0.000001130 -0.000010919 0.000009759 12 1 -0.000001000 -0.000004061 0.000000799 13 1 0.000004618 0.000003568 0.000012435 14 1 -0.000005337 -0.000001885 -0.000012528 15 1 -0.000005703 0.000001164 -0.000003841 16 1 0.000002963 0.000005228 0.000003537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050604 RMS 0.000014606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019304 RMS 0.000006568 Search for a local minimum. Step number 24 out of a maximum of 99 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 19 20 21 22 23 24 DE= -6.08D-07 DEPred=-4.72D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.56D-02 DXMaxT set to 2.74D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00061 0.00252 0.00971 0.01261 0.01631 Eigenvalues --- 0.01897 0.02509 0.03272 0.03344 0.04014 Eigenvalues --- 0.04092 0.05079 0.05126 0.05471 0.07106 Eigenvalues --- 0.09760 0.09877 0.10595 0.11443 0.12556 Eigenvalues --- 0.12839 0.14912 0.15997 0.16538 0.19952 Eigenvalues --- 0.20748 0.26589 0.26952 0.29309 0.33538 Eigenvalues --- 0.35416 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37335 0.37368 0.37640 0.48652 Eigenvalues --- 0.51160 0.70040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.13138024D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08647 -0.06215 -0.09241 0.09761 -0.02951 Iteration 1 RMS(Cart)= 0.00016254 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654 R2 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 R3 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569 R4 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338 R5 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654 R6 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 R7 5.96328 -0.00001 -0.00023 0.00034 0.00010 5.96338 R8 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569 R9 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R10 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552 R11 2.90883 0.00002 -0.00006 0.00012 0.00006 2.90888 R12 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R13 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R14 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R15 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R16 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R17 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552 R18 5.91718 0.00001 -0.00029 0.00023 -0.00005 5.91712 A1 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483 A2 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912 A3 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044 A4 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910 A5 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424 A6 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483 A7 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044 A8 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912 A9 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424 A10 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910 A11 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855 A12 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489 A13 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957 A14 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A15 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A16 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A17 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A18 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A19 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 A20 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A21 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A22 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A23 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A24 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A25 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 A26 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855 A27 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489 A28 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957 A29 1.75448 0.00000 0.00002 0.00004 0.00006 1.75454 A30 1.75448 0.00000 0.00002 0.00004 0.00006 1.75455 D1 3.11917 -0.00001 -0.00021 -0.00016 -0.00037 3.11880 D2 -0.00115 -0.00001 -0.00012 -0.00020 -0.00032 -0.00147 D3 -0.04079 0.00000 -0.00005 0.00006 0.00000 -0.04079 D4 3.12208 0.00000 0.00003 0.00002 0.00004 3.12212 D5 -1.05660 0.00000 -0.00001 0.00013 0.00011 -1.05648 D6 2.10627 0.00000 0.00007 0.00009 0.00016 2.10643 D7 -0.83496 0.00000 0.00006 0.00006 0.00011 -0.83485 D8 2.28911 0.00002 0.00020 0.00026 0.00047 2.28957 D9 2.07762 0.00000 -0.00007 -0.00002 -0.00009 2.07753 D10 -2.24727 0.00000 -0.00016 0.00000 -0.00017 -2.24744 D11 3.11917 -0.00001 -0.00021 -0.00016 -0.00037 3.11880 D12 -0.00115 -0.00001 -0.00012 -0.00020 -0.00032 -0.00147 D13 -1.05660 0.00000 -0.00001 0.00013 0.00011 -1.05648 D14 2.10628 0.00000 0.00007 0.00009 0.00016 2.10643 D15 -0.04079 0.00000 -0.00005 0.00006 0.00000 -0.04079 D16 3.12208 0.00000 0.00003 0.00002 0.00004 3.12212 D17 2.07762 0.00000 -0.00007 -0.00002 -0.00009 2.07753 D18 -2.24727 0.00000 -0.00016 0.00000 -0.00017 -2.24744 D19 -0.83496 0.00000 0.00006 0.00006 0.00011 -0.83485 D20 2.28911 0.00002 0.00020 0.00026 0.00047 2.28958 D21 -0.02754 0.00000 -0.00007 -0.00011 -0.00018 -0.02772 D22 -2.14090 0.00000 -0.00002 0.00000 -0.00002 -2.14092 D23 2.14396 0.00000 -0.00008 0.00010 0.00002 2.14397 D24 3.09366 0.00000 -0.00015 -0.00007 -0.00022 3.09344 D25 0.98030 0.00000 -0.00010 0.00004 -0.00006 0.98024 D26 -1.01803 0.00000 -0.00016 0.00014 -0.00003 -1.01806 D27 1.32213 0.00001 0.00007 0.00022 0.00028 1.32241 D28 -2.85376 0.00000 -0.00003 0.00005 0.00002 -2.85373 D29 -0.84730 0.00000 0.00004 0.00006 0.00009 -0.84720 D30 -2.85376 0.00000 -0.00003 0.00005 0.00002 -2.85373 D31 -0.74646 -0.00001 -0.00013 -0.00011 -0.00024 -0.74669 D32 1.26001 -0.00001 -0.00006 -0.00011 -0.00017 1.25984 D33 -0.84730 0.00000 0.00004 0.00006 0.00009 -0.84720 D34 1.26001 -0.00001 -0.00006 -0.00011 -0.00017 1.25984 D35 -3.01672 0.00000 0.00001 -0.00011 -0.00010 -3.01682 D36 -0.02754 0.00000 -0.00007 -0.00011 -0.00018 -0.02772 D37 3.09366 0.00000 -0.00015 -0.00007 -0.00022 3.09344 D38 -2.14090 0.00000 -0.00002 0.00000 -0.00002 -2.14092 D39 0.98030 0.00000 -0.00010 0.00004 -0.00006 0.98024 D40 2.14396 0.00000 -0.00008 0.00010 0.00002 2.14397 D41 -1.01803 0.00000 -0.00016 0.00014 -0.00003 -1.01806 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.588494D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0719 -DE/DX = 0.0 ! ! R4 R(1,14) 3.1556 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0736 -DE/DX = 0.0 ! ! R7 R(2,13) 3.1556 -DE/DX = 0.0 ! ! R8 R(2,14) 1.0719 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5148 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0771 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5393 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0865 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5148 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0877 -DE/DX = 0.0 ! ! R16 R(5,15) 1.0865 -DE/DX = 0.0 ! ! R17 R(6,12) 1.0771 -DE/DX = 0.0 ! ! R18 R(13,14) 3.1312 -DE/DX = 0.0 ! ! A1 A(6,1,7) 121.1719 -DE/DX = 0.0 ! ! A2 A(6,1,13) 122.5618 -DE/DX = 0.0 ! ! A3 A(6,1,14) 66.4873 -DE/DX = 0.0 ! ! A4 A(7,1,13) 116.2586 -DE/DX = 0.0 ! ! A5 A(7,1,14) 127.4167 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.1719 -DE/DX = 0.0 ! ! A7 A(3,2,13) 66.4873 -DE/DX = 0.0 ! ! A8 A(3,2,14) 122.5618 -DE/DX = 0.0 ! ! A9 A(8,2,13) 127.4168 -DE/DX = 0.0 ! ! A10 A(8,2,14) 116.2586 -DE/DX = 0.0 ! ! A11 A(2,3,4) 127.114 -DE/DX = 0.0 ! ! A12 A(2,3,9) 118.8832 -DE/DX = 0.0 ! ! A13 A(4,3,9) 113.9929 -DE/DX = 0.0 ! ! A14 A(3,4,5) 116.414 -DE/DX = 0.0 ! ! A15 A(3,4,10) 107.3375 -DE/DX = 0.0 ! ! A16 A(3,4,16) 109.1649 -DE/DX = 0.0 ! ! A17 A(5,4,10) 107.9902 -DE/DX = 0.0 ! ! A18 A(5,4,16) 109.3974 -DE/DX = 0.0 ! ! A19 A(10,4,16) 106.0229 -DE/DX = 0.0 ! ! A20 A(4,5,6) 116.414 -DE/DX = 0.0 ! ! A21 A(4,5,11) 107.9902 -DE/DX = 0.0 ! ! A22 A(4,5,15) 109.3974 -DE/DX = 0.0 ! ! A23 A(6,5,11) 107.3375 -DE/DX = 0.0 ! ! A24 A(6,5,15) 109.1649 -DE/DX = 0.0 ! ! A25 A(11,5,15) 106.0229 -DE/DX = 0.0 ! ! A26 A(1,6,5) 127.114 -DE/DX = 0.0 ! ! A27 A(1,6,12) 118.8832 -DE/DX = 0.0 ! ! A28 A(5,6,12) 113.9929 -DE/DX = 0.0 ! ! A29 A(1,13,2) 100.5244 -DE/DX = 0.0 ! ! A30 A(1,14,2) 100.5245 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) 178.715 -DE/DX = 0.0 ! ! D2 D(7,1,6,12) -0.0657 -DE/DX = 0.0 ! ! D3 D(13,1,6,5) -2.3373 -DE/DX = 0.0 ! ! D4 D(13,1,6,12) 178.882 -DE/DX = 0.0 ! ! D5 D(14,1,6,5) -60.5386 -DE/DX = 0.0 ! ! D6 D(14,1,6,12) 120.6807 -DE/DX = 0.0 ! ! D7 D(6,1,13,2) -47.8398 -DE/DX = 0.0 ! ! D8 D(7,1,13,2) 131.1563 -DE/DX = 0.0 ! ! D9 D(6,1,14,2) 119.039 -DE/DX = 0.0 ! ! D10 D(7,1,14,2) -128.7592 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.715 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0657 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) -60.5386 -DE/DX = 0.0 ! ! D14 D(13,2,3,9) 120.6807 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) -2.3373 -DE/DX = 0.0 ! ! D16 D(14,2,3,9) 178.882 -DE/DX = 0.0 ! ! D17 D(3,2,13,1) 119.039 -DE/DX = 0.0 ! ! D18 D(8,2,13,1) -128.7591 -DE/DX = 0.0 ! ! D19 D(3,2,14,1) -47.8398 -DE/DX = 0.0 ! ! D20 D(8,2,14,1) 131.1563 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -1.578 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -122.6646 -DE/DX = 0.0 ! ! D23 D(2,3,4,16) 122.8397 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 177.2534 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) 56.1668 -DE/DX = 0.0 ! ! D26 D(9,3,4,16) -58.3289 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 75.7522 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -163.5083 -DE/DX = 0.0 ! ! D29 D(3,4,5,15) -48.5465 -DE/DX = 0.0 ! ! D30 D(10,4,5,6) -163.5083 -DE/DX = 0.0 ! ! D31 D(10,4,5,11) -42.7687 -DE/DX = 0.0 ! ! D32 D(10,4,5,15) 72.193 -DE/DX = 0.0 ! ! D33 D(16,4,5,6) -48.5465 -DE/DX = 0.0 ! ! D34 D(16,4,5,11) 72.193 -DE/DX = 0.0 ! ! D35 D(16,4,5,15) -172.8452 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -1.5779 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) 177.2535 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -122.6646 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 56.1669 -DE/DX = 0.0 ! ! D40 D(15,5,6,1) 122.8397 -DE/DX = 0.0 ! ! D41 D(15,5,6,12) -58.3288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108771 -0.725805 1.556894 2 6 0 1.577928 -0.146778 -1.470072 3 6 0 1.718055 0.976808 -0.799753 4 6 0 0.647257 1.720739 -0.028603 5 6 0 -0.766693 1.113200 -0.060760 6 6 0 -0.994570 -0.109581 0.803875 7 1 0 -0.380741 -1.578048 2.150404 8 1 0 2.402026 -0.582766 -2.002348 9 1 0 2.680657 1.460062 -0.789688 10 1 0 0.590463 2.725829 -0.440382 11 1 0 -1.468104 1.877160 0.266930 12 1 0 -2.007919 -0.474433 0.788181 13 1 0 0.918703 -0.423851 1.603468 14 1 0 0.652099 -0.685891 -1.505372 15 1 0 -1.035754 0.879455 -1.087156 16 1 0 0.966652 1.837044 1.003376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.513225 0.000000 3 C 3.433653 1.315830 0.000000 4 C 3.011803 2.536060 1.514832 0.000000 5 C 2.536061 3.011803 2.595898 1.539284 0.000000 6 C 1.315830 3.433652 3.333197 2.595899 1.514832 7 H 1.073564 4.358069 4.431214 4.084954 3.504429 8 H 4.358069 1.073564 2.084783 3.504429 4.084953 9 H 4.250338 2.064187 1.077144 2.186760 3.540604 10 H 4.048681 3.207370 2.111797 1.087655 2.141626 11 H 3.207369 4.048681 3.478514 2.141626 1.087655 12 H 2.064187 4.250337 4.302385 3.540604 2.186760 13 H 1.071937 3.155629 2.894181 2.708617 2.823605 14 H 3.155628 1.071937 2.097315 2.823605 2.708617 15 H 3.229111 2.833922 2.770477 2.158894 1.086517 16 H 2.833921 3.229110 2.134453 1.086517 2.158894 6 7 8 9 10 6 C 0.000000 7 H 2.084783 0.000000 8 H 4.431214 5.097031 0.000000 9 H 4.302385 5.219809 2.391929 0.000000 10 H 3.478514 5.116519 4.082683 2.468419 0.000000 11 H 2.111797 4.082683 5.116519 4.301469 2.336285 12 H 1.077144 2.391929 5.219808 5.311750 4.301469 13 H 2.097315 1.822049 3.902231 3.518637 3.769025 14 H 2.894180 3.902230 1.822049 3.038481 3.574611 15 H 2.134453 4.117057 3.846296 3.773235 2.544012 16 H 2.770477 3.846296 4.117057 2.508986 1.736633 11 12 13 14 15 11 H 0.000000 12 H 2.468419 0.000000 13 H 3.574610 3.038481 0.000000 14 H 3.769025 3.518635 3.131235 0.000000 15 H 1.736633 2.508985 3.571830 2.339671 0.000000 16 H 2.544012 3.773236 2.339670 3.571829 3.049087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660465 -0.996104 0.573188 2 6 0 1.660464 -0.996104 -0.573188 3 6 0 1.631638 -0.048765 0.339570 4 6 0 0.574266 1.022124 0.512414 5 6 0 -0.574265 1.022124 -0.512414 6 6 0 -1.631638 -0.048765 -0.339570 7 1 0 -2.471795 -1.697555 0.620612 8 1 0 2.471795 -1.697556 -0.620612 9 1 0 2.440259 0.015706 1.048240 10 1 0 1.076045 1.985385 0.454625 11 1 0 -1.076045 1.985385 -0.454625 12 1 0 -2.440259 0.015705 -1.048241 13 1 0 -0.879063 -1.125239 1.295534 14 1 0 0.879062 -1.125240 -1.295533 15 1 0 -0.162520 0.958177 -1.515856 16 1 0 0.162521 0.958177 1.515856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938320 2.5967568 2.1657192 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04287 -0.97395 -0.88532 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58970 -0.54561 -0.53766 -0.49745 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19971 0.26774 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32282 0.34368 0.36163 0.36919 0.38837 Alpha virt. eigenvalues -- 0.39061 0.39235 0.40768 0.51504 0.52365 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85309 0.90946 0.91951 Alpha virt. eigenvalues -- 0.94941 0.99227 1.03979 1.05957 1.07817 Alpha virt. eigenvalues -- 1.09174 1.09404 1.11295 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33703 1.33741 1.36435 Alpha virt. eigenvalues -- 1.37468 1.38146 1.40895 1.42917 1.43969 Alpha virt. eigenvalues -- 1.44883 1.48463 1.51473 1.63182 1.65934 Alpha virt. eigenvalues -- 1.70905 1.78136 1.99483 2.04427 2.26751 Alpha virt. eigenvalues -- 2.65524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202869 -0.002603 -0.001534 -0.003158 -0.069806 0.548272 2 C -0.002603 5.202869 0.548272 -0.069806 -0.003158 -0.001534 3 C -0.001534 0.548272 5.255864 0.268278 -0.072123 0.003951 4 C -0.003158 -0.069806 0.268278 5.429615 0.257366 -0.072123 5 C -0.069806 -0.003158 -0.072123 0.257366 5.429615 0.268278 6 C 0.548272 -0.001534 0.003951 -0.072123 0.268278 5.255864 7 H 0.397006 0.000034 0.000007 0.000014 0.002537 -0.052361 8 H 0.000034 0.397006 -0.052361 0.002537 0.000014 0.000007 9 H 0.000024 -0.044975 0.403810 -0.042425 0.002273 -0.000068 10 H -0.000034 0.001055 -0.050645 0.390265 -0.041963 0.003273 11 H 0.001055 -0.000034 0.003273 -0.041963 0.390265 -0.050645 12 H -0.044975 0.000024 -0.000068 0.002273 -0.042425 0.403810 13 H 0.396639 0.001271 0.001307 -0.001317 -0.002900 -0.049629 14 H 0.001271 0.396639 -0.049629 -0.002900 -0.001317 0.001307 15 H 0.000874 0.002151 -0.002280 -0.042183 0.382910 -0.048622 16 H 0.002151 0.000874 -0.048622 0.382910 -0.042183 -0.002280 7 8 9 10 11 12 1 C 0.397006 0.000034 0.000024 -0.000034 0.001055 -0.044975 2 C 0.000034 0.397006 -0.044975 0.001055 -0.000034 0.000024 3 C 0.000007 -0.052361 0.403810 -0.050645 0.003273 -0.000068 4 C 0.000014 0.002537 -0.042425 0.390265 -0.041963 0.002273 5 C 0.002537 0.000014 0.002273 -0.041963 0.390265 -0.042425 6 C -0.052361 0.000007 -0.000068 0.003273 -0.050645 0.403810 7 H 0.468714 0.000000 0.000000 0.000000 -0.000058 -0.002728 8 H 0.000000 0.468714 -0.002728 -0.000058 0.000000 0.000000 9 H 0.000000 -0.002728 0.465896 -0.000820 -0.000028 0.000000 10 H 0.000000 -0.000058 -0.000820 0.506681 -0.003291 -0.000028 11 H -0.000058 0.000000 -0.000028 -0.003291 0.506681 -0.000820 12 H -0.002728 0.000000 0.000000 -0.000028 -0.000820 0.465896 13 H -0.021464 0.000010 0.000027 0.000093 0.000025 0.002265 14 H 0.000010 -0.021464 0.002265 0.000025 0.000093 0.000027 15 H -0.000053 -0.000044 0.000023 -0.001064 -0.028480 -0.000361 16 H -0.000044 -0.000053 -0.000361 -0.028480 -0.001064 0.000023 13 14 15 16 1 C 0.396639 0.001271 0.000874 0.002151 2 C 0.001271 0.396639 0.002151 0.000874 3 C 0.001307 -0.049629 -0.002280 -0.048622 4 C -0.001317 -0.002900 -0.042183 0.382910 5 C -0.002900 -0.001317 0.382910 -0.042183 6 C -0.049629 0.001307 -0.048622 -0.002280 7 H -0.021464 0.000010 -0.000053 -0.000044 8 H 0.000010 -0.021464 -0.000044 -0.000053 9 H 0.000027 0.002265 0.000023 -0.000361 10 H 0.000093 0.000025 -0.001064 -0.028480 11 H 0.000025 0.000093 -0.028480 -0.001064 12 H 0.002265 0.000027 -0.000361 0.000023 13 H 0.455047 0.000022 0.000042 0.000036 14 H 0.000022 0.455047 0.000036 0.000042 15 H 0.000042 0.000036 0.509692 0.003380 16 H 0.000036 0.000042 0.003380 0.509692 Mulliken atomic charges: 1 1 C -0.428086 2 C -0.428086 3 C -0.207499 4 C -0.457384 5 C -0.457384 6 C -0.207499 7 H 0.208384 8 H 0.208384 9 H 0.217088 10 H 0.224990 11 H 0.224990 12 H 0.217088 13 H 0.218526 14 H 0.218526 15 H 0.223980 16 H 0.223980 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001176 2 C -0.001176 3 C 0.009589 4 C -0.008413 5 C -0.008413 6 C 0.009589 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4550 Z= 0.0000 Tot= 0.4550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6980 YY= -38.4470 ZZ= -38.4994 XY= 0.0000 XZ= 2.1582 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1499 YY= 0.1012 ZZ= 0.0487 XY= 0.0000 XZ= 2.1582 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3559 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0006 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5487 YYZ= 0.0000 XYZ= 3.3085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6816 YYYY= -243.2406 ZZZZ= -130.5539 XXXY= 0.0000 XXXZ= 19.6938 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 5.0616 ZZZY= 0.0000 XXYY= -117.4449 XXZZ= -111.0414 YYZZ= -63.4297 XXYZ= 0.0000 YYXZ= -4.3211 ZZXY= 0.0000 N-N= 2.237671400334D+02 E-N=-9.857920108157D+02 KE= 2.312699906765D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\26-Nov-2012\0\\# opt hf/3-21g geom=connectivity\\Hexa_gauche_opt\\0,1\C,-0.1087713987,- 0.7258047582,1.5568937345\C,1.5779281974,-0.1467779103,-1.4700720417\C ,1.7180550537,0.9768082114,-0.7997533016\C,0.6472572184,1.7207391969,- 0.0286026075\C,-0.7666934955,1.1131996906,-0.0607601272\C,-0.994570311 ,-0.1095811691,0.8038749498\H,-0.3807406284,-1.5780482011,2.1504035844 \H,2.4020257002,-0.5827659859,-2.00234809\H,2.6806572065,1.4600619872, -0.7896881945\H,0.5904630839,2.7258292011,-0.4403820305\H,-1.468104107 9,1.8771603755,0.2669303023\H,-2.0079187526,-0.4744332708,0.7881808294 \H,0.9187030595,-0.4238514044,1.6034681157\H,0.6520991983,-0.685891372 8,-1.5053721982\H,-1.0357538219,0.8794546476,-1.0871564319\H,0.9666518 18,1.8370440221,1.0033760072\\Version=EM64L-G09RevC.01\State=1-A\HF=-2 31.6877161\RMSD=2.353e-09\RMSF=1.461e-05\Dipole=-0.0704458,0.1643646,- 0.0078128\Quadrupole=1.2987762,0.3093791,-1.6081552,0.5398256,0.324217 5,0.0589411\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 4 minutes 15.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:14:56 2012.