Entering Link 1 = C:\G09W\l1.exe PID= 4176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\APP_2_OPT_SL2010.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.30932 0.70514 0.20411 C -0.24419 0.17871 1.54131 C -1.78003 0.29188 1.54131 C -2.53005 -0.666 2.13839 C 2.44629 -0.47066 -0.38413 C 1.84516 0.59197 0.20411 H -0.09107 0.12489 -0.60081 H 0.03794 -0.84593 1.66547 H -2.25496 1.12681 1.06988 H -3.59716 -0.58737 2.13839 H 3.5134 -0.54929 -0.38413 H 2.43764 1.35234 0.66855 H 1.85381 -1.23103 -0.84857 H -2.05512 -1.50092 2.60981 H 0.1562 0.75896 2.34623 H 0.02719 1.72978 0.07995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,15) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,15) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,15) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,15) -180.0 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(16,1,2,8) -180.0 estimate D2E/DX2 ! ! D9 D(16,1,2,15) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 97.15 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -82.85 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -22.85 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 157.15 estimate D2E/DX2 ! ! D14 D(16,1,6,5) -142.85 estimate D2E/DX2 ! ! D15 D(16,1,6,12) 37.15 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 143.51 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -36.49 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 23.51 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -156.49 estimate D2E/DX2 ! ! D20 D(15,2,3,4) -96.49 estimate D2E/DX2 ! ! D21 D(15,2,3,9) 83.51 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9999 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0001 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.9999 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.9999 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -0.0001 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 0.0001 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309322 0.705138 0.204111 2 6 0 -0.244194 0.178712 1.541308 3 6 0 -1.780030 0.291883 1.541308 4 6 0 -2.530050 -0.665998 2.138385 5 6 0 2.446294 -0.470661 -0.384126 6 6 0 1.845158 0.591968 0.204111 7 1 0 -0.091068 0.124895 -0.600815 8 1 0 0.037937 -0.845927 1.665473 9 1 0 -2.254957 1.126810 1.069884 10 1 0 -3.597157 -0.587365 2.138387 11 1 0 3.513401 -0.549291 -0.384128 12 1 0 2.437637 1.352337 0.668555 13 1 0 1.853814 -1.231029 -0.848571 14 1 0 -2.055123 -1.500925 2.609810 15 1 0 0.156196 0.758956 2.346233 16 1 0 0.027190 1.729777 0.079945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.699117 2.509019 1.355200 0.000000 5 C 2.509019 3.371603 4.706440 5.582582 0.000000 6 C 1.540000 2.514809 3.875582 4.946346 1.355200 7 H 1.070000 2.148263 2.732978 3.751981 2.615310 8 H 2.148263 1.070000 2.148263 2.617362 3.184629 9 H 2.739142 2.272510 1.070000 2.105120 5.173763 10 H 4.546709 3.490808 2.105120 1.070000 6.549808 11 H 3.490808 4.284484 5.695198 6.549808 1.070000 12 H 2.272510 3.054719 4.435648 5.559856 2.105120 13 H 2.691159 3.478581 4.608211 5.334739 1.070000 14 H 4.030471 2.691159 2.105120 1.070000 5.503439 15 H 2.148263 1.070000 2.148263 3.047886 3.769797 16 H 1.070000 2.148263 2.732977 4.064036 3.302931 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 2.732978 2.468846 0.000000 9 H 4.224519 2.911613 3.082821 0.000000 10 H 5.895001 4.505907 3.674835 2.425200 0.000000 11 H 2.105120 3.673374 4.045702 6.180406 7.544837 12 H 1.070000 3.084196 3.403640 4.715122 6.507042 13 H 2.105120 2.383795 3.125081 5.110957 6.248945 14 H 5.037834 4.099867 2.387822 3.052261 1.853294 15 H 2.732977 3.024610 1.747303 2.752825 3.992924 16 H 2.148263 1.747303 3.024610 2.559638 4.768881 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 1.853294 3.052261 0.000000 14 H 6.393569 5.665198 5.226187 0.000000 15 H 4.520753 2.893386 4.129010 3.172769 0.000000 16 H 4.190845 2.509816 3.600704 4.601486 2.468846 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 -0.601929 -0.650536 -0.364560 2 6 0 0.507506 -0.033132 0.506970 3 6 0 1.882048 -0.351526 -0.110168 4 6 0 2.877758 0.566233 -0.056805 5 6 0 -2.700715 0.715646 -0.210215 6 6 0 -1.976471 -0.332142 0.252579 7 1 0 -0.550284 -0.240041 -1.351336 8 1 0 0.374954 1.027560 0.554529 9 1 0 2.050923 -1.297366 -0.581091 10 1 0 3.832798 0.345010 -0.485594 11 1 0 -3.655754 0.936866 0.218574 12 1 0 -2.359683 -0.938203 1.046769 13 1 0 -2.317504 1.321706 -1.004407 14 1 0 2.708884 1.512072 0.414120 15 1 0 0.455861 -0.443627 1.493746 16 1 0 -0.469377 -1.711229 -0.412118 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6290461 1.4473022 1.3832601 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 212.5489184726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682610390 A.U. after 12 cycles Convg = 0.3828D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17795 -11.17687 -11.16590 -11.16517 -11.16071 Alpha occ. eigenvalues -- -11.15957 -1.09399 -1.04138 -0.96959 -0.85896 Alpha occ. eigenvalues -- -0.76519 -0.75613 -0.65818 -0.63206 -0.60306 Alpha occ. eigenvalues -- -0.58411 -0.55073 -0.51839 -0.50631 -0.49446 Alpha occ. eigenvalues -- -0.45927 -0.36072 -0.34500 Alpha virt. eigenvalues -- 0.17864 0.18183 0.28242 0.29801 0.30462 Alpha virt. eigenvalues -- 0.31178 0.33040 0.36090 0.36420 0.37096 Alpha virt. eigenvalues -- 0.38787 0.39476 0.44887 0.49132 0.51638 Alpha virt. eigenvalues -- 0.57226 0.58062 0.87135 0.89933 0.95156 Alpha virt. eigenvalues -- 0.96032 0.98196 0.98821 1.00833 1.03205 Alpha virt. eigenvalues -- 1.07931 1.08824 1.09971 1.10491 1.13779 Alpha virt. eigenvalues -- 1.17558 1.19608 1.30056 1.31719 1.35147 Alpha virt. eigenvalues -- 1.36859 1.38343 1.39188 1.40241 1.42642 Alpha virt. eigenvalues -- 1.46235 1.47760 1.62222 1.65480 1.68836 Alpha virt. eigenvalues -- 1.74807 1.78841 1.99925 2.10571 2.22808 Alpha virt. eigenvalues -- 2.53930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458780 0.229571 -0.081611 0.002724 -0.089389 0.284554 2 C 0.229571 5.462828 0.269328 -0.083095 0.000261 -0.089818 3 C -0.081611 0.269328 5.292336 0.538884 -0.000027 0.005071 4 C 0.002724 -0.083095 0.538884 5.212602 0.000000 -0.000080 5 C -0.089389 0.000261 -0.000027 0.000000 5.220622 0.529526 6 C 0.284554 -0.089818 0.005071 -0.000080 0.529526 5.288754 7 H 0.392071 -0.045118 0.000307 0.000226 0.000230 -0.043577 8 H -0.043461 0.389937 -0.044382 0.000221 0.002143 -0.000095 9 H -0.001683 -0.032412 0.397334 -0.038618 0.000000 -0.000017 10 H -0.000074 0.002663 -0.051299 0.393647 0.000000 0.000000 11 H 0.002570 -0.000065 0.000001 0.000000 0.393938 -0.050762 12 H -0.031099 0.000807 -0.000041 0.000000 -0.039235 0.398665 13 H -0.001933 0.000211 -0.000007 0.000000 0.400025 -0.053974 14 H 0.000028 -0.001607 -0.053897 0.400048 0.000000 -0.000001 15 H -0.047997 0.383937 -0.047029 -0.000925 0.000275 0.000065 16 H 0.386725 -0.048132 -0.000760 0.000062 0.002324 -0.043431 7 8 9 10 11 12 1 C 0.392071 -0.043461 -0.001683 -0.000074 0.002570 -0.031099 2 C -0.045118 0.389937 -0.032412 0.002663 -0.000065 0.000807 3 C 0.000307 -0.044382 0.397334 -0.051299 0.000001 -0.000041 4 C 0.000226 0.000221 -0.038618 0.393647 0.000000 0.000000 5 C 0.000230 0.002143 0.000000 0.000000 0.393938 -0.039235 6 C -0.043577 -0.000095 -0.000017 0.000000 -0.050762 0.398665 7 H 0.480819 -0.001041 0.000460 -0.000004 0.000063 0.001597 8 H -0.001041 0.478558 0.001699 0.000077 -0.000014 0.000103 9 H 0.000460 0.001699 0.447475 -0.001291 0.000000 0.000001 10 H -0.000004 0.000077 -0.001291 0.465776 0.000000 0.000000 11 H 0.000063 -0.000014 0.000000 0.000000 0.463658 -0.001296 12 H 0.001597 0.000103 0.000001 0.000000 -0.001296 0.445355 13 H 0.001734 0.000227 0.000000 0.000000 -0.018837 0.001979 14 H 0.000011 0.001747 0.001982 -0.018958 0.000000 0.000000 15 H 0.003144 -0.021162 0.000949 -0.000063 -0.000001 0.000544 16 H -0.022367 0.003140 0.001774 0.000001 -0.000055 -0.000976 13 14 15 16 1 C -0.001933 0.000028 -0.047997 0.386725 2 C 0.000211 -0.001607 0.383937 -0.048132 3 C -0.000007 -0.053897 -0.047029 -0.000760 4 C 0.000000 0.400048 -0.000925 0.000062 5 C 0.400025 0.000000 0.000275 0.002324 6 C -0.053974 -0.000001 0.000065 -0.043431 7 H 0.001734 0.000011 0.003144 -0.022367 8 H 0.000227 0.001747 -0.021162 0.003140 9 H 0.000000 0.001982 0.000949 0.001774 10 H 0.000000 -0.018958 -0.000063 0.000001 11 H -0.018837 0.000000 -0.000001 -0.000055 12 H 0.001979 0.000000 0.000544 -0.000976 13 H 0.462231 0.000000 0.000003 0.000060 14 H 0.000000 0.462376 0.000206 0.000001 15 H 0.000003 0.000206 0.499799 -0.001276 16 H 0.000060 0.000001 -0.001276 0.504252 Mulliken atomic charges: 1 1 C -0.459775 2 C -0.439298 3 C -0.224208 4 C -0.425698 5 C -0.420692 6 C -0.224881 7 H 0.231445 8 H 0.232304 9 H 0.222348 10 H 0.209525 11 H 0.210801 12 H 0.223596 13 H 0.208281 14 H 0.208064 15 H 0.229529 16 H 0.218658 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009672 2 C 0.022535 3 C -0.001860 4 C -0.008109 5 C -0.001610 6 C -0.001285 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 889.1399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0519 Y= -0.2320 Z= 0.1003 Tot= 0.2581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6191 YY= -37.6473 ZZ= -40.0414 XY= -0.4103 XZ= -1.9011 YZ= -0.3933 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5165 YY= 1.4553 ZZ= -0.9388 XY= -0.4103 XZ= -1.9011 YZ= -0.3933 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4839 YYY= -0.6756 ZZZ= 0.5465 XYY= 1.5544 XXY= 4.2456 XXZ= 0.9112 XZZ= -2.5469 YZZ= -0.8289 YYZ= -0.1041 XYZ= 5.7410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -979.0793 YYYY= -131.1359 ZZZZ= -87.3519 XXXY= -10.3330 XXXZ= -39.9602 YYYX= 1.5029 YYYZ= 0.8699 ZZZX= -0.8252 ZZZY= -2.9359 XXYY= -186.8972 XXZZ= -193.5819 YYZZ= -36.5181 XXYZ= -0.0203 YYXZ= 1.1999 ZZXY= -0.8293 N-N= 2.125489184726D+02 E-N=-9.631776894052D+02 KE= 2.311219708734D+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 0.030642654 -0.002201203 0.014109445 2 6 -0.027650709 0.014160656 -0.015702854 3 6 -0.010578496 -0.049203992 0.032359307 4 6 0.022908517 0.041523641 -0.026496164 5 6 -0.017296176 0.044799672 0.025639098 6 6 0.002835915 -0.044032153 -0.032899912 7 1 -0.003442861 -0.003659255 -0.007372430 8 1 0.002783925 -0.007317136 0.002792773 9 1 0.002226200 0.004285115 -0.001489666 10 1 -0.002508622 -0.004300742 0.003009818 11 1 0.001693033 -0.005368563 -0.001704568 12 1 -0.001576267 0.003346671 0.003112804 13 1 0.002678509 -0.003325058 -0.003092106 14 1 -0.003390300 -0.003529415 0.001714371 15 1 0.005333222 0.005186475 0.008621249 16 1 -0.004658543 0.009635287 -0.002601165 ------------------------------------------------------------------- Cartesian Forces: Max 0.049203992 RMS 0.017940984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043091113 RMS 0.008958203 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.42843118D-02 EMin= 2.36823223D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05103412 RMS(Int)= 0.00157010 Iteration 2 RMS(Cart)= 0.00210294 RMS(Int)= 0.00012326 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00012325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00781 0.00000 0.02608 0.02608 2.93626 R2 2.91018 -0.01130 0.00000 -0.03772 -0.03772 2.87246 R3 2.02201 0.00882 0.00000 0.02281 0.02281 2.04482 R4 2.02201 0.01076 0.00000 0.02783 0.02783 2.04983 R5 2.91018 -0.00946 0.00000 -0.03158 -0.03158 2.87859 R6 2.02201 0.00807 0.00000 0.02086 0.02086 2.04287 R7 2.02201 0.01129 0.00000 0.02921 0.02921 2.05122 R8 2.56096 -0.04282 0.00000 -0.07735 -0.07735 2.48360 R9 2.02201 0.00301 0.00000 0.00779 0.00779 2.02980 R10 2.02201 0.00219 0.00000 0.00565 0.00565 2.02766 R11 2.02201 0.00200 0.00000 0.00519 0.00519 2.02719 R12 2.56096 -0.04309 0.00000 -0.07784 -0.07784 2.48312 R13 2.02201 0.00208 0.00000 0.00539 0.00539 2.02740 R14 2.02201 0.00222 0.00000 0.00575 0.00575 2.02775 R15 2.02201 0.00286 0.00000 0.00739 0.00739 2.02940 A1 1.91063 0.00672 0.00000 0.03400 0.03387 1.94451 A2 1.91063 -0.00075 0.00000 0.00109 0.00100 1.91163 A3 1.91063 -0.00246 0.00000 -0.01107 -0.01125 1.89939 A4 1.91063 -0.00244 0.00000 -0.00860 -0.00877 1.90186 A5 1.91063 -0.00092 0.00000 0.00264 0.00262 1.91326 A6 1.91063 -0.00014 0.00000 -0.01806 -0.01814 1.89249 A7 1.91063 0.01034 0.00000 0.05057 0.05038 1.96101 A8 1.91063 -0.00267 0.00000 -0.01069 -0.01078 1.89986 A9 1.91063 -0.00246 0.00000 -0.00602 -0.00636 1.90427 A10 1.91063 -0.00304 0.00000 -0.01073 -0.01079 1.89984 A11 1.91063 -0.00258 0.00000 -0.00377 -0.00407 1.90656 A12 1.91063 0.00040 0.00000 -0.01935 -0.01957 1.89107 A13 2.09440 0.01547 0.00000 0.06602 0.06602 2.16041 A14 2.09440 -0.01172 0.00000 -0.05586 -0.05586 2.03854 A15 2.09440 -0.00375 0.00000 -0.01016 -0.01016 2.08424 A16 2.09440 0.00405 0.00000 0.02322 0.02321 2.11761 A17 2.09440 0.00279 0.00000 0.01602 0.01602 2.11041 A18 2.09440 -0.00684 0.00000 -0.03923 -0.03923 2.05516 A19 2.09440 0.00412 0.00000 0.02363 0.02363 2.11802 A20 2.09440 0.00264 0.00000 0.01516 0.01516 2.10955 A21 2.09440 -0.00676 0.00000 -0.03879 -0.03879 2.05561 A22 2.09440 0.01338 0.00000 0.05709 0.05690 2.15129 A23 2.09440 -0.01048 0.00000 -0.05029 -0.05047 2.04392 A24 2.09440 -0.00290 0.00000 -0.00680 -0.00701 2.08739 D1 3.14159 0.00046 0.00000 0.00380 0.00376 -3.13783 D2 -1.04720 0.00145 0.00000 0.01507 0.01497 -1.03223 D3 1.04720 -0.00121 0.00000 -0.01886 -0.01894 1.02826 D4 -1.04720 0.00113 0.00000 0.01475 0.01482 -1.03238 D5 1.04720 0.00211 0.00000 0.02603 0.02602 1.07322 D6 -3.14159 -0.00054 0.00000 -0.00791 -0.00788 3.13371 D7 1.04720 -0.00101 0.00000 -0.01348 -0.01340 1.03380 D8 -3.14159 -0.00003 0.00000 -0.00221 -0.00220 3.13939 D9 -1.04720 -0.00268 0.00000 -0.03614 -0.03610 -1.08330 D10 1.69559 0.00036 0.00000 0.01214 0.01223 1.70782 D11 -1.44601 0.00135 0.00000 0.04941 0.04914 -1.39687 D12 -0.39881 -0.00134 0.00000 -0.00475 -0.00455 -0.40335 D13 2.74278 -0.00035 0.00000 0.03252 0.03236 2.77515 D14 -2.49320 0.00090 0.00000 0.02102 0.02127 -2.47193 D15 0.64839 0.00188 0.00000 0.05829 0.05818 0.70657 D16 2.50472 -0.00096 0.00000 -0.05059 -0.05066 2.45406 D17 -0.63687 -0.00097 0.00000 -0.05069 -0.05075 -0.68762 D18 0.41033 -0.00218 0.00000 -0.06189 -0.06187 0.34846 D19 -2.73127 -0.00218 0.00000 -0.06199 -0.06196 -2.79323 D20 -1.68407 0.00078 0.00000 -0.02931 -0.02927 -1.71334 D21 1.45752 0.00078 0.00000 -0.02940 -0.02936 1.42816 D22 3.14159 -0.00028 0.00000 -0.00677 -0.00677 3.13482 D23 0.00000 -0.00039 0.00000 -0.00945 -0.00945 -0.00945 D24 0.00000 -0.00027 0.00000 -0.00667 -0.00667 -0.00667 D25 -3.14159 -0.00039 0.00000 -0.00936 -0.00936 3.13224 D26 3.14159 0.00150 0.00000 0.04305 0.04331 -3.09829 D27 0.00000 0.00051 0.00000 0.00578 0.00553 0.00552 D28 0.00000 0.00147 0.00000 0.04233 0.04259 0.04259 D29 -3.14159 0.00048 0.00000 0.00506 0.00480 -3.13679 Item Value Threshold Converged? Maximum Force 0.043091 0.000450 NO RMS Force 0.008958 0.000300 NO Maximum Displacement 0.168664 0.001800 NO RMS Displacement 0.050929 0.001200 NO Predicted change in Energy=-7.643477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320140 0.673999 0.190819 2 6 0 -0.260233 0.175136 1.543076 3 6 0 -1.779811 0.269641 1.591555 4 6 0 -2.551527 -0.641494 2.140723 5 6 0 2.476911 -0.437052 -0.393885 6 6 0 1.836054 0.565429 0.163746 7 1 0 -0.089281 0.083614 -0.618316 8 1 0 0.030485 -0.855814 1.688928 9 1 0 -2.225435 1.139215 1.145460 10 1 0 -3.618757 -0.531824 2.158173 11 1 0 3.547245 -0.502771 -0.361071 12 1 0 2.391046 1.339818 0.659314 13 1 0 1.943067 -1.219483 -0.898098 14 1 0 -2.132651 -1.523285 2.585432 15 1 0 0.160810 0.766376 2.350157 16 1 0 0.026305 1.707774 0.043856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553800 0.000000 3 C 2.556435 1.523286 0.000000 4 C 3.712023 2.504814 1.314266 0.000000 5 C 2.495591 3.408600 4.749850 5.634822 0.000000 6 C 1.520038 2.539547 3.898796 4.961447 1.314009 7 H 1.082071 2.170073 2.788553 3.768386 2.628080 8 H 2.160684 1.081040 2.133847 2.629988 3.240135 9 H 2.758209 2.224762 1.074123 2.065867 5.192905 10 H 4.565019 3.486806 2.084496 1.072992 6.609021 11 H 3.479020 4.310710 5.725984 6.593423 1.072851 12 H 2.225187 3.027672 4.405724 5.527132 2.067334 13 H 2.721196 3.571950 4.719713 5.456178 1.073042 14 H 4.071660 2.734427 2.080114 1.072744 5.595025 15 H 2.167178 1.085459 2.142016 3.063124 3.787127 16 H 1.084725 2.163040 2.779506 4.069536 3.285934 6 7 8 9 10 6 C 0.000000 7 H 2.133232 0.000000 8 H 2.757932 2.494042 0.000000 9 H 4.217663 2.964516 3.060175 0.000000 10 H 5.910724 4.532643 3.693525 2.399855 0.000000 11 H 2.084385 3.692471 4.085919 6.187858 7.595987 12 H 1.073910 3.059805 3.384251 4.646340 6.470498 13 H 2.079633 2.430386 3.237736 5.207302 6.383381 14 H 5.096853 4.125711 2.434830 3.028372 1.836860 15 H 2.761741 3.056230 1.756618 2.698976 4.000913 16 H 2.143482 1.757762 3.046024 2.570433 4.772066 11 12 13 14 15 11 H 0.000000 12 H 2.402731 0.000000 13 H 1.837242 3.029231 0.000000 14 H 6.479549 5.689563 5.370174 0.000000 15 H 4.519893 2.856876 4.203717 3.249287 0.000000 16 H 4.177020 2.471069 3.623546 4.643323 2.494663 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 -0.617200 -0.623506 -0.371879 2 6 0 0.525733 -0.033334 0.499726 3 6 0 1.904627 -0.323720 -0.078831 4 6 0 2.895293 0.539914 -0.075307 5 6 0 -2.736761 0.680187 -0.182601 6 6 0 -1.982563 -0.316979 0.221706 7 1 0 -0.564962 -0.205174 -1.368447 8 1 0 0.394576 1.037453 0.569442 9 1 0 2.054146 -1.296345 -0.509393 10 1 0 3.853699 0.291260 -0.488759 11 1 0 -3.678837 0.892712 0.284663 12 1 0 -2.314077 -0.937794 1.032860 13 1 0 -2.427483 1.310600 -0.993986 14 1 0 2.769959 1.520766 0.340625 15 1 0 0.462113 -0.451217 1.499501 16 1 0 -0.483911 -1.697632 -0.443392 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2691789 1.4229857 1.3663520 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0048862895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690341480 A.U. after 11 cycles Convg = 0.9209D-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 0.005568221 0.000604780 0.002313426 2 6 -0.006488368 0.002188992 -0.003424389 3 6 0.006644299 -0.000334645 -0.001091320 4 6 -0.000291492 0.000626200 -0.001532485 5 6 0.001126280 0.001038028 0.000086973 6 6 -0.006400810 -0.000309749 0.001778385 7 1 -0.002450147 -0.000204933 -0.000161044 8 1 0.002419790 -0.000672804 0.001706111 9 1 0.000912414 0.002819948 -0.000104372 10 1 -0.000223836 -0.001772141 0.001321187 11 1 0.000134711 -0.001800224 -0.001643260 12 1 -0.000822437 0.001598112 0.001900820 13 1 0.001889651 -0.002201426 -0.001138946 14 1 -0.002197305 -0.002066144 0.001125317 15 1 0.001237275 0.000328889 0.000075984 16 1 -0.001058247 0.000157116 -0.001212387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006644299 RMS 0.002311020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004941391 RMS 0.001785348 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.73D-03 DEPred=-7.64D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.64D-01 DXNew= 5.0454D-01 7.9347D-01 Trust test= 1.01D+00 RLast= 2.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01258 Eigenvalues --- 0.02679 0.02681 0.02681 0.02703 0.04024 Eigenvalues --- 0.04113 0.05298 0.05348 0.08988 0.09140 Eigenvalues --- 0.12638 0.12713 0.14535 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.20798 0.21993 Eigenvalues --- 0.22001 0.22878 0.27682 0.28519 0.28872 Eigenvalues --- 0.36696 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37408 Eigenvalues --- 0.53924 0.62078 RFO step: Lambda=-2.10800922D-03 EMin= 2.35014361D-03 Quartic linear search produced a step of 0.06156. Iteration 1 RMS(Cart)= 0.08675286 RMS(Int)= 0.00281988 Iteration 2 RMS(Cart)= 0.00394582 RMS(Int)= 0.00003941 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00003925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93626 -0.00279 0.00161 -0.00967 -0.00806 2.92820 R2 2.87246 -0.00396 -0.00232 -0.01523 -0.01755 2.85490 R3 2.04482 0.00116 0.00140 0.00374 0.00514 2.04996 R4 2.04983 0.00060 0.00171 0.00228 0.00399 2.05382 R5 2.87859 -0.00489 -0.00194 -0.01850 -0.02044 2.85815 R6 2.04287 0.00152 0.00128 0.00471 0.00600 2.04887 R7 2.05122 0.00072 0.00180 0.00263 0.00443 2.05565 R8 2.48360 0.00420 -0.00476 0.00641 0.00165 2.48525 R9 2.02980 0.00195 0.00048 0.00563 0.00611 2.03591 R10 2.02766 0.00006 0.00035 0.00030 0.00064 2.02831 R11 2.02719 0.00131 0.00032 0.00378 0.00410 2.03129 R12 2.48312 0.00494 -0.00479 0.00783 0.00304 2.48616 R13 2.02740 0.00019 0.00033 0.00066 0.00099 2.02839 R14 2.02775 0.00120 0.00035 0.00349 0.00384 2.03160 R15 2.02940 0.00160 0.00045 0.00466 0.00511 2.03451 A1 1.94451 -0.00223 0.00209 -0.00814 -0.00605 1.93846 A2 1.91163 -0.00036 0.00006 -0.00465 -0.00460 1.90703 A3 1.89939 0.00059 -0.00069 -0.00223 -0.00294 1.89645 A4 1.90186 0.00220 -0.00054 0.02147 0.02092 1.92278 A5 1.91326 0.00072 0.00016 0.00371 0.00385 1.91711 A6 1.89249 -0.00091 -0.00112 -0.01039 -0.01160 1.88090 A7 1.96101 -0.00218 0.00310 -0.00733 -0.00426 1.95675 A8 1.89986 0.00012 -0.00066 0.00130 0.00058 1.90044 A9 1.90427 0.00026 -0.00039 -0.00631 -0.00674 1.89753 A10 1.89984 0.00199 -0.00066 0.02180 0.02111 1.92096 A11 1.90656 0.00084 -0.00025 0.00239 0.00209 1.90866 A12 1.89107 -0.00101 -0.00120 -0.01212 -0.01338 1.87768 A13 2.16041 0.00262 0.00406 0.01360 0.01763 2.17804 A14 2.03854 -0.00315 -0.00344 -0.01907 -0.02254 2.01600 A15 2.08424 0.00053 -0.00063 0.00547 0.00481 2.08905 A16 2.11761 0.00099 0.00143 0.00677 0.00819 2.12580 A17 2.11041 0.00248 0.00099 0.01636 0.01734 2.12775 A18 2.05516 -0.00347 -0.00242 -0.02311 -0.02553 2.02963 A19 2.11802 0.00128 0.00145 0.00865 0.01008 2.12810 A20 2.10955 0.00228 0.00093 0.01500 0.01590 2.12545 A21 2.05561 -0.00355 -0.00239 -0.02364 -0.02605 2.02956 A22 2.15129 0.00334 0.00350 0.01700 0.02044 2.17173 A23 2.04392 -0.00360 -0.00311 -0.02107 -0.02425 2.01968 A24 2.08739 0.00026 -0.00043 0.00475 0.00425 2.09164 D1 -3.13783 -0.00095 0.00023 -0.03657 -0.03633 3.10903 D2 -1.03223 0.00024 0.00092 -0.01299 -0.01208 -1.04431 D3 1.02826 -0.00075 -0.00117 -0.03042 -0.03159 0.99667 D4 -1.03238 0.00013 0.00091 -0.01801 -0.01710 -1.04948 D5 1.07322 0.00132 0.00160 0.00557 0.00714 1.08036 D6 3.13371 0.00032 -0.00049 -0.01186 -0.01236 3.12135 D7 1.03380 -0.00083 -0.00083 -0.03458 -0.03538 0.99842 D8 3.13939 0.00036 -0.00014 -0.01099 -0.01113 3.12826 D9 -1.08330 -0.00064 -0.00222 -0.02843 -0.03064 -1.11394 D10 1.70782 0.00061 0.00075 0.13016 0.13086 1.83868 D11 -1.39687 0.00033 0.00303 0.10860 0.11168 -1.28519 D12 -0.40335 0.00102 -0.00028 0.12689 0.12658 -0.27677 D13 2.77515 0.00074 0.00199 0.10533 0.10740 2.88254 D14 -2.47193 0.00040 0.00131 0.12459 0.12584 -2.34610 D15 0.70657 0.00012 0.00358 0.10303 0.10665 0.81321 D16 2.45406 -0.00043 -0.00312 -0.14410 -0.14724 2.30682 D17 -0.68762 -0.00064 -0.00312 -0.15905 -0.16211 -0.84974 D18 0.34846 -0.00054 -0.00381 -0.15587 -0.15973 0.18873 D19 -2.79323 -0.00074 -0.00381 -0.17082 -0.17460 -2.96782 D20 -1.71334 -0.00096 -0.00180 -0.15525 -0.15710 -1.87044 D21 1.42816 -0.00116 -0.00181 -0.17020 -0.17197 1.25619 D22 3.13482 -0.00037 -0.00042 -0.01712 -0.01760 3.11722 D23 -0.00945 -0.00022 -0.00058 -0.01149 -0.01213 -0.02158 D24 -0.00667 -0.00016 -0.00041 -0.00180 -0.00215 -0.00882 D25 3.13224 -0.00001 -0.00058 0.00383 0.00332 3.13555 D26 -3.09829 -0.00053 0.00267 -0.02699 -0.02440 -3.12268 D27 0.00552 -0.00032 0.00034 -0.00543 -0.00502 0.00050 D28 0.04259 -0.00015 0.00262 -0.01290 -0.01036 0.03223 D29 -3.13679 0.00007 0.00030 0.00866 0.00903 -3.12776 Item Value Threshold Converged? Maximum Force 0.004941 0.000450 NO RMS Force 0.001785 0.000300 NO Maximum Displacement 0.244745 0.001800 NO RMS Displacement 0.087328 0.001200 NO Predicted change in Energy=-1.401106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305099 0.604455 0.191842 2 6 0 -0.256357 0.193032 1.576240 3 6 0 -1.763759 0.302109 1.634591 4 6 0 -2.566143 -0.630083 2.100190 5 6 0 2.505212 -0.414757 -0.425840 6 6 0 1.813924 0.530351 0.173945 7 1 0 -0.110359 -0.045900 -0.570528 8 1 0 0.051584 -0.823954 1.791723 9 1 0 -2.176188 1.229279 1.272715 10 1 0 -3.629950 -0.492842 2.139248 11 1 0 3.578000 -0.437602 -0.398650 12 1 0 2.326393 1.310133 0.710990 13 1 0 2.026196 -1.200959 -0.981013 14 1 0 -2.193684 -1.570133 2.464903 15 1 0 0.181424 0.836894 2.335912 16 1 0 -0.017024 1.619256 -0.026397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549535 0.000000 3 C 2.540297 1.512469 0.000000 4 C 3.661954 2.507420 1.315137 0.000000 5 C 2.502163 3.464678 4.794099 5.669730 0.000000 6 C 1.510750 2.523149 3.871098 4.923618 1.315617 7 H 1.084792 2.164952 2.778020 3.674899 2.645411 8 H 2.159685 1.084215 2.142003 2.642959 3.332464 9 H 2.777675 2.202655 1.077356 2.072199 5.244374 10 H 4.525600 3.488342 2.090286 1.073333 6.650262 11 H 3.485175 4.358920 5.763301 6.635643 1.073376 12 H 2.202982 2.944006 4.312597 5.443458 2.073549 13 H 2.756317 3.700379 4.844002 5.559612 1.075076 14 H 4.017406 2.766172 2.092736 1.074912 5.636569 15 H 2.160176 1.087802 2.135786 3.123574 3.820196 16 H 1.086836 2.158665 2.746786 4.009976 3.264726 6 7 8 9 10 6 C 0.000000 7 H 2.142235 0.000000 8 H 2.749034 2.492353 0.000000 9 H 4.197237 3.048160 3.073777 0.000000 10 H 5.877508 4.464322 3.712694 2.414540 0.000000 11 H 2.092071 3.713080 4.169246 6.219537 7.641893 12 H 1.076616 3.069018 3.301071 4.538206 6.385034 13 H 2.091990 2.463235 3.424805 5.352138 6.498418 14 H 5.071631 3.984642 2.459915 3.042750 1.824682 15 H 2.726376 3.051534 1.752546 2.615854 4.041465 16 H 2.139678 1.754290 3.046233 2.549855 4.712134 11 12 13 14 15 11 H 0.000000 12 H 2.419173 0.000000 13 H 1.824817 3.042791 0.000000 14 H 6.541781 5.639436 5.460587 0.000000 15 H 4.543006 2.732255 4.307902 3.384015 0.000000 16 H 4.158538 2.476066 3.611046 4.595282 2.496392 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 -0.596073 -0.524945 -0.441094 2 6 0 0.536332 -0.094333 0.524975 3 6 0 1.908694 -0.328178 -0.066212 4 6 0 2.883668 0.554420 -0.071926 5 6 0 -2.785063 0.645664 -0.126740 6 6 0 -1.953920 -0.323766 0.189892 7 1 0 -0.521302 0.048941 -1.358612 8 1 0 0.410024 0.954624 0.768404 9 1 0 2.069616 -1.303933 -0.493650 10 1 0 3.847943 0.329315 -0.486108 11 1 0 -3.734668 0.760993 0.360174 12 1 0 -2.221476 -1.029421 0.957725 13 1 0 -2.555112 1.359649 -0.896893 14 1 0 2.760565 1.539734 0.339701 15 1 0 0.440702 -0.659994 1.449202 16 1 0 -0.458123 -1.573070 -0.693314 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5924684 1.4140590 1.3668830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1274872136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691866750 A.U. after 11 cycles Convg = 0.8425D-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 0.000025880 -0.000451631 -0.000831355 2 6 -0.001125753 -0.000945559 0.000428097 3 6 0.002228140 0.001618883 0.000368886 4 6 -0.000836854 -0.001352038 -0.000314922 5 6 0.000507414 -0.000023950 -0.001264290 6 6 -0.001133056 0.001111891 -0.000647062 7 1 0.000105431 0.000139678 0.000719160 8 1 0.000021610 0.000571275 0.000593641 9 1 0.000000062 0.000138545 0.000730765 10 1 -0.000114124 -0.000198796 -0.000412087 11 1 -0.000002963 -0.000113566 0.000278214 12 1 0.000082584 -0.000582516 0.000859759 13 1 0.000077031 0.000017061 0.000398625 14 1 -0.000006702 0.000324948 0.000072713 15 1 -0.000215277 0.000100535 -0.000399494 16 1 0.000386577 -0.000354758 -0.000580650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228140 RMS 0.000687197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001221584 RMS 0.000401188 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.53D-03 DEPred=-1.40D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5161D+00 Trust test= 1.09D+00 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00237 0.00237 0.01264 0.01330 Eigenvalues --- 0.02681 0.02682 0.02693 0.02768 0.04012 Eigenvalues --- 0.04111 0.05358 0.05366 0.08982 0.09201 Eigenvalues --- 0.12503 0.12688 0.15422 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16063 0.20642 0.21996 Eigenvalues --- 0.22063 0.22819 0.27309 0.28534 0.29414 Eigenvalues --- 0.37084 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37313 0.37427 Eigenvalues --- 0.53953 0.61258 RFO step: Lambda=-8.11081314D-04 EMin= 1.75473829D-03 Quartic linear search produced a step of 0.50031. Iteration 1 RMS(Cart)= 0.09906554 RMS(Int)= 0.00864979 Iteration 2 RMS(Cart)= 0.01422234 RMS(Int)= 0.00010080 Iteration 3 RMS(Cart)= 0.00013100 RMS(Int)= 0.00005075 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92820 0.00090 -0.00403 0.00687 0.00283 2.93103 R2 2.85490 -0.00048 -0.00878 0.00212 -0.00666 2.84824 R3 2.04996 -0.00063 0.00257 -0.00352 -0.00095 2.04901 R4 2.05382 -0.00033 0.00200 -0.00203 -0.00004 2.05378 R5 2.85815 -0.00121 -0.01023 -0.00055 -0.01077 2.84738 R6 2.04887 -0.00041 0.00300 -0.00296 0.00004 2.04891 R7 2.05565 -0.00031 0.00221 -0.00205 0.00016 2.05581 R8 2.48525 0.00122 0.00082 0.00186 0.00269 2.48794 R9 2.03591 -0.00013 0.00306 -0.00207 0.00099 2.03690 R10 2.02831 0.00007 0.00032 0.00015 0.00047 2.02878 R11 2.03129 -0.00026 0.00205 -0.00205 0.00000 2.03129 R12 2.48616 0.00066 0.00152 0.00003 0.00156 2.48771 R13 2.02839 0.00001 0.00050 -0.00019 0.00030 2.02869 R14 2.03160 -0.00025 0.00192 -0.00194 -0.00001 2.03158 R15 2.03451 0.00005 0.00256 -0.00116 0.00140 2.03591 A1 1.93846 0.00030 -0.00303 0.00429 0.00126 1.93972 A2 1.90703 -0.00021 -0.00230 0.00091 -0.00141 1.90562 A3 1.89645 0.00026 -0.00147 0.00360 0.00212 1.89857 A4 1.92278 0.00012 0.01047 -0.00347 0.00699 1.92977 A5 1.91711 -0.00046 0.00193 -0.00706 -0.00514 1.91197 A6 1.88090 -0.00002 -0.00580 0.00179 -0.00405 1.87685 A7 1.95675 -0.00066 -0.00213 -0.00248 -0.00463 1.95213 A8 1.90044 0.00018 0.00029 0.00180 0.00207 1.90251 A9 1.89753 0.00038 -0.00337 0.00442 0.00103 1.89856 A10 1.92096 0.00033 0.01056 -0.00271 0.00785 1.92881 A11 1.90866 -0.00002 0.00105 -0.00304 -0.00201 1.90664 A12 1.87768 -0.00019 -0.00669 0.00232 -0.00440 1.87329 A13 2.17804 0.00009 0.00882 -0.00359 0.00506 2.18310 A14 2.01600 0.00007 -0.01128 0.00654 -0.00492 2.01108 A15 2.08905 -0.00015 0.00241 -0.00242 -0.00019 2.08885 A16 2.12580 0.00009 0.00410 -0.00127 0.00281 2.12862 A17 2.12775 -0.00012 0.00867 -0.00571 0.00295 2.13070 A18 2.02963 0.00003 -0.01277 0.00701 -0.00579 2.02384 A19 2.12810 -0.00006 0.00504 -0.00303 0.00192 2.13002 A20 2.12545 0.00001 0.00796 -0.00412 0.00375 2.12920 A21 2.02956 0.00006 -0.01303 0.00749 -0.00564 2.02392 A22 2.17173 0.00042 0.01023 -0.00258 0.00751 2.17925 A23 2.01968 -0.00012 -0.01213 0.00561 -0.00665 2.01303 A24 2.09164 -0.00031 0.00213 -0.00358 -0.00158 2.09006 D1 3.10903 -0.00029 -0.01817 -0.01112 -0.02928 3.07975 D2 -1.04431 -0.00018 -0.00604 -0.01493 -0.02097 -1.06529 D3 0.99667 -0.00010 -0.01580 -0.00871 -0.02450 0.97217 D4 -1.04948 -0.00008 -0.00856 -0.01208 -0.02063 -1.07011 D5 1.08036 0.00002 0.00357 -0.01589 -0.01233 1.06803 D6 3.12135 0.00010 -0.00618 -0.00967 -0.01586 3.10549 D7 0.99842 -0.00007 -0.01770 -0.00738 -0.02507 0.97334 D8 3.12826 0.00003 -0.00557 -0.01119 -0.01677 3.11149 D9 -1.11394 0.00011 -0.01533 -0.00497 -0.02030 -1.13424 D10 1.83868 0.00016 0.06547 0.07371 0.13918 1.97786 D11 -1.28519 0.00045 0.05587 0.11023 0.16613 -1.11906 D12 -0.27677 0.00014 0.06333 0.07206 0.13538 -0.14139 D13 2.88254 0.00044 0.05373 0.10858 0.16233 3.04487 D14 -2.34610 0.00037 0.06296 0.07633 0.13926 -2.20684 D15 0.81321 0.00067 0.05336 0.11285 0.16621 0.97942 D16 2.30682 -0.00073 -0.07367 -0.16312 -0.23679 2.07003 D17 -0.84974 -0.00038 -0.08111 -0.12220 -0.20329 -1.05303 D18 0.18873 -0.00074 -0.07991 -0.16185 -0.24177 -0.05304 D19 -2.96782 -0.00039 -0.08735 -0.12092 -0.20828 3.10709 D20 -1.87044 -0.00069 -0.07860 -0.16124 -0.23984 -2.11028 D21 1.25619 -0.00035 -0.08604 -0.12032 -0.20635 1.04984 D22 3.11722 0.00058 -0.00881 0.04443 0.03562 -3.13034 D23 -0.02158 0.00035 -0.00607 0.03097 0.02489 0.00331 D24 -0.00882 0.00022 -0.00108 0.00184 0.00078 -0.00805 D25 3.13555 -0.00002 0.00166 -0.01162 -0.00995 3.12560 D26 -3.12268 0.00041 -0.01221 0.03615 0.02391 -3.09877 D27 0.00050 0.00010 -0.00251 -0.00170 -0.00418 -0.00368 D28 0.03223 -0.00012 -0.00518 0.00540 0.00019 0.03243 D29 -3.12776 -0.00043 0.00452 -0.03245 -0.02791 3.12752 Item Value Threshold Converged? Maximum Force 0.001222 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.359899 0.001800 NO RMS Displacement 0.108611 0.001200 NO Predicted change in Energy=-7.744261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286897 0.530511 0.205616 2 6 0 -0.245314 0.241050 1.633436 3 6 0 -1.746182 0.352883 1.705808 4 6 0 -2.563366 -0.627668 2.028391 5 6 0 2.512464 -0.397613 -0.471484 6 6 0 1.793379 0.499045 0.170338 7 1 0 -0.125572 -0.198473 -0.482962 8 1 0 0.076961 -0.748844 1.936442 9 1 0 -2.147553 1.320369 1.451457 10 1 0 -3.628347 -0.494563 2.054487 11 1 0 3.585362 -0.399818 -0.434534 12 1 0 2.284255 1.257599 0.757138 13 1 0 2.060098 -1.177693 -1.056814 14 1 0 -2.205952 -1.611104 2.274452 15 1 0 0.200993 0.952866 2.324540 16 1 0 -0.063755 1.510732 -0.106442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551034 0.000000 3 C 2.532892 1.506768 0.000000 4 C 3.576016 2.506795 1.316559 0.000000 5 C 2.504601 3.527594 4.841479 5.662716 0.000000 6 C 1.507223 2.522595 3.861026 4.868580 1.316440 7 H 1.084292 2.164869 2.778684 3.526179 2.645567 8 H 2.162541 1.084234 2.142626 2.644705 3.442840 9 H 2.846497 2.194666 1.077878 2.073789 5.325873 10 H 4.449521 3.487595 2.093391 1.073584 6.640745 11 H 3.486427 4.400147 5.794220 6.627576 1.073536 12 H 2.195968 2.863563 4.238268 5.354414 2.073962 13 H 2.766936 3.816438 4.945960 5.585467 1.075068 14 H 3.883414 2.772270 2.095708 1.074913 5.592511 15 H 2.162315 1.087887 2.129390 3.198042 3.870974 16 H 1.086816 2.161534 2.730462 3.921520 3.226754 6 7 8 9 10 6 C 0.000000 7 H 2.143760 0.000000 8 H 2.760877 2.489466 0.000000 9 H 4.224545 3.183907 3.076575 0.000000 10 H 5.825151 4.335406 3.715898 2.418755 0.000000 11 H 2.094046 3.716708 4.248791 6.275533 7.631631 12 H 1.077357 3.076567 3.207603 4.486306 6.301750 13 H 2.094873 2.462790 3.616120 5.498733 6.519606 14 H 4.987452 3.731869 2.463623 3.045369 1.821608 15 H 2.717026 3.051933 1.749806 2.532391 4.102661 16 H 2.132853 1.751277 3.049403 2.608735 4.625704 11 12 13 14 15 11 H 0.000000 12 H 2.420743 0.000000 13 H 1.821744 3.044884 0.000000 14 H 6.507314 5.540187 5.429951 0.000000 15 H 4.571236 2.624803 4.407846 3.517078 0.000000 16 H 4.132058 2.514557 3.555501 4.472530 2.508183 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 -0.567357 -0.352769 -0.529575 2 6 0 0.551469 -0.251290 0.539835 3 6 0 1.924272 -0.343795 -0.074335 4 6 0 2.842090 0.598604 -0.021198 5 6 0 -2.820594 0.617296 -0.024672 6 6 0 -1.932376 -0.345040 0.109476 7 1 0 -0.468853 0.471115 -1.227573 8 1 0 0.439323 0.681664 1.080744 9 1 0 2.129756 -1.259724 -0.604120 10 1 0 3.802719 0.483182 -0.486443 11 1 0 -3.766287 0.594303 0.482887 12 1 0 -2.147313 -1.185766 0.747973 13 1 0 -2.638598 1.478420 -0.642017 14 1 0 2.673070 1.532289 0.483879 15 1 0 0.424488 -1.059150 1.257287 16 1 0 -0.433329 -1.274373 -1.089799 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5638412 1.4161270 1.3738426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2557447649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692505060 A.U. after 13 cycles Convg = 0.3468D-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 -0.001307947 0.000838669 -0.001506083 2 6 0.001550064 -0.000619176 0.002058467 3 6 -0.001584990 0.000074894 -0.001176049 4 6 -0.000040998 -0.000512825 -0.000803367 5 6 0.000075027 -0.000719176 0.000132618 6 6 0.001152712 -0.001692859 0.001377376 7 1 0.000474753 -0.000052259 0.000444927 8 1 -0.000520244 0.000095750 -0.000264752 9 1 -0.000170454 -0.000386266 0.000828354 10 1 0.000160486 0.000569243 -0.000037046 11 1 -0.000051496 0.000957213 -0.000249948 12 1 0.000191454 0.000117810 -0.000721046 13 1 -0.000469844 0.000580608 0.000122891 14 1 0.000676711 0.000577548 0.000377343 15 1 0.000124232 0.000036346 -0.000646203 16 1 -0.000259466 0.000134480 0.000062517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058467 RMS 0.000773557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001079825 RMS 0.000456100 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.38D-04 DEPred=-7.74D-04 R= 8.24D-01 SS= 1.41D+00 RLast= 6.68D-01 DXNew= 1.4270D+00 2.0036D+00 Trust test= 8.24D-01 RLast= 6.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00241 0.01265 0.01517 Eigenvalues --- 0.02673 0.02682 0.02696 0.03007 0.04042 Eigenvalues --- 0.04143 0.05359 0.05393 0.08986 0.09219 Eigenvalues --- 0.12589 0.12732 0.15653 0.15995 0.16000 Eigenvalues --- 0.16002 0.16004 0.16073 0.20682 0.21988 Eigenvalues --- 0.22038 0.22830 0.27541 0.28525 0.29357 Eigenvalues --- 0.37040 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37271 0.37420 Eigenvalues --- 0.53974 0.61713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.53599402D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02695 -0.02695 Iteration 1 RMS(Cart)= 0.04105526 RMS(Int)= 0.00065708 Iteration 2 RMS(Cart)= 0.00098642 RMS(Int)= 0.00007498 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00007498 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93103 0.00027 0.00008 0.00179 0.00187 2.93290 R2 2.84824 0.00090 -0.00018 0.00277 0.00259 2.85083 R3 2.04901 -0.00043 -0.00003 -0.00145 -0.00147 2.04754 R4 2.05378 0.00019 0.00000 0.00044 0.00044 2.05423 R5 2.84738 0.00094 -0.00029 0.00243 0.00214 2.84952 R6 2.04891 -0.00032 0.00000 -0.00103 -0.00103 2.04788 R7 2.05581 -0.00034 0.00000 -0.00098 -0.00098 2.05483 R8 2.48794 -0.00108 0.00007 -0.00192 -0.00185 2.48609 R9 2.03690 -0.00048 0.00003 -0.00138 -0.00135 2.03554 R10 2.02878 -0.00009 0.00001 -0.00018 -0.00017 2.02861 R11 2.03129 -0.00022 0.00000 -0.00074 -0.00074 2.03056 R12 2.48771 -0.00080 0.00004 -0.00162 -0.00158 2.48613 R13 2.02869 -0.00006 0.00001 -0.00015 -0.00014 2.02855 R14 2.03158 -0.00029 0.00000 -0.00093 -0.00093 2.03065 R15 2.03591 -0.00022 0.00004 -0.00057 -0.00054 2.03537 A1 1.93972 0.00033 0.00003 0.00172 0.00175 1.94147 A2 1.90562 -0.00013 -0.00004 -0.00288 -0.00292 1.90270 A3 1.89857 -0.00022 0.00006 0.00077 0.00082 1.89939 A4 1.92977 -0.00036 0.00019 -0.00460 -0.00441 1.92536 A5 1.91197 0.00019 -0.00014 0.00323 0.00309 1.91506 A6 1.87685 0.00019 -0.00011 0.00182 0.00172 1.87857 A7 1.95213 -0.00100 -0.00012 -0.00630 -0.00643 1.94569 A8 1.90251 0.00034 0.00006 -0.00018 -0.00015 1.90236 A9 1.89856 -0.00007 0.00003 -0.00019 -0.00015 1.89840 A10 1.92881 -0.00002 0.00021 -0.00301 -0.00282 1.92599 A11 1.90664 0.00068 -0.00005 0.00557 0.00552 1.91216 A12 1.87329 0.00010 -0.00012 0.00459 0.00447 1.87776 A13 2.18310 -0.00084 0.00014 -0.00355 -0.00343 2.17968 A14 2.01108 0.00085 -0.00013 0.00465 0.00450 2.01558 A15 2.08885 -0.00001 -0.00001 -0.00093 -0.00095 2.08790 A16 2.12862 -0.00026 0.00008 -0.00142 -0.00139 2.12722 A17 2.13070 -0.00064 0.00008 -0.00420 -0.00418 2.12652 A18 2.02384 0.00090 -0.00016 0.00575 0.00554 2.02938 A19 2.13002 -0.00039 0.00005 -0.00243 -0.00249 2.12753 A20 2.12920 -0.00047 0.00010 -0.00292 -0.00293 2.12627 A21 2.02392 0.00087 -0.00015 0.00560 0.00534 2.02926 A22 2.17925 -0.00025 0.00020 -0.00016 -0.00029 2.17895 A23 2.01303 0.00047 -0.00018 0.00309 0.00258 2.01561 A24 2.09006 -0.00020 -0.00004 -0.00107 -0.00144 2.08861 D1 3.07975 0.00042 -0.00079 0.00738 0.00659 3.08634 D2 -1.06529 -0.00003 -0.00057 -0.00074 -0.00130 -1.06659 D3 0.97217 0.00025 -0.00066 0.00454 0.00387 0.97605 D4 -1.07011 0.00009 -0.00056 0.00078 0.00023 -1.06989 D5 1.06803 -0.00035 -0.00033 -0.00734 -0.00767 1.06037 D6 3.10549 -0.00008 -0.00043 -0.00206 -0.00249 3.10300 D7 0.97334 0.00012 -0.00068 0.00179 0.00111 0.97445 D8 3.11149 -0.00033 -0.00045 -0.00633 -0.00678 3.10471 D9 -1.13424 -0.00005 -0.00055 -0.00106 -0.00161 -1.13584 D10 1.97786 0.00027 0.00375 0.05036 0.05413 2.03199 D11 -1.11906 -0.00039 0.00448 0.00167 0.00612 -1.11294 D12 -0.14139 0.00046 0.00365 0.05598 0.05965 -0.08174 D13 3.04487 -0.00021 0.00437 0.00729 0.01164 3.05651 D14 -2.20684 0.00034 0.00375 0.05454 0.05831 -2.14852 D15 0.97942 -0.00033 0.00448 0.00584 0.01030 0.98973 D16 2.07003 -0.00001 -0.00638 -0.07540 -0.08176 1.98827 D17 -1.05303 -0.00021 -0.00548 -0.08610 -0.09157 -1.14460 D18 -0.05304 0.00025 -0.00651 -0.06873 -0.07524 -0.12828 D19 3.10709 0.00005 -0.00561 -0.07943 -0.08505 3.02203 D20 -2.11028 -0.00028 -0.00646 -0.07594 -0.08240 -2.19268 D21 1.04984 -0.00048 -0.00556 -0.08664 -0.09221 0.95763 D22 -3.13034 -0.00021 0.00096 -0.00668 -0.00571 -3.13605 D23 0.00331 0.00037 0.00067 0.01384 0.01452 0.01783 D24 -0.00805 0.00000 0.00002 0.00452 0.00453 -0.00351 D25 3.12560 0.00058 -0.00027 0.02504 0.02476 -3.13282 D26 -3.09877 -0.00101 0.00064 -0.04826 -0.04758 3.13683 D27 -0.00368 -0.00030 -0.00011 0.00253 0.00239 -0.00129 D28 0.03243 -0.00015 0.00001 -0.01946 -0.01943 0.01300 D29 3.12752 0.00055 -0.00075 0.03133 0.03055 -3.12512 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.137166 0.001800 NO RMS Displacement 0.041068 0.001200 NO Predicted change in Energy=-1.317946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285929 0.508265 0.222855 2 6 0 -0.243774 0.262271 1.660798 3 6 0 -1.746760 0.367907 1.721166 4 6 0 -2.561149 -0.630462 1.987215 5 6 0 2.510356 -0.403530 -0.480835 6 6 0 1.793687 0.477541 0.183181 7 1 0 -0.123230 -0.246569 -0.438065 8 1 0 0.078801 -0.717598 1.992744 9 1 0 -2.151147 1.345575 1.518885 10 1 0 -3.626575 -0.501641 2.012905 11 1 0 3.583528 -0.378532 -0.479588 12 1 0 2.288009 1.249637 0.748513 13 1 0 2.053395 -1.178938 -1.067897 14 1 0 -2.196108 -1.618020 2.201868 15 1 0 0.199912 0.997638 2.327695 16 1 0 -0.070507 1.475738 -0.121570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552024 0.000000 3 C 2.529123 1.507902 0.000000 4 C 3.537728 2.504744 1.315580 0.000000 5 C 2.504920 3.551776 4.854581 5.644726 0.000000 6 C 1.508593 2.526052 3.861630 4.842190 1.315605 7 H 1.083513 2.163024 2.770508 3.460174 2.638606 8 H 2.162903 1.083690 2.141202 2.641393 3.482771 9 H 2.884462 2.198126 1.077164 2.071752 5.365432 10 H 4.419489 3.485812 2.091634 1.073494 6.624975 11 H 3.486257 4.431717 5.814848 6.626132 1.073463 12 H 2.198698 2.866545 4.242978 5.346353 2.072123 13 H 2.763445 3.847057 4.961127 5.561345 1.074576 14 H 3.820744 2.764029 2.092103 1.074524 5.551818 15 H 2.162692 1.087371 2.134003 3.223367 3.897340 16 H 1.087050 2.163182 2.726314 3.884115 3.212720 6 7 8 9 10 6 C 0.000000 7 H 2.141227 0.000000 8 H 2.764726 2.484254 0.000000 9 H 4.254328 3.236824 3.074718 0.000000 10 H 5.803958 4.283194 3.711719 2.415192 0.000000 11 H 2.091806 3.709338 4.302383 6.312918 7.629762 12 H 1.077074 3.075821 3.209163 4.506527 6.296663 13 H 2.092025 2.450244 3.671428 5.544617 6.497087 14 H 4.938111 3.625872 2.455546 3.041609 1.824348 15 H 2.722051 3.049902 1.751825 2.510521 4.121764 16 H 2.136466 1.751939 3.050137 2.652753 4.594740 11 12 13 14 15 11 H 0.000000 12 H 2.416100 0.000000 13 H 1.824298 3.041770 0.000000 14 H 6.490818 5.517518 5.379817 0.000000 15 H 4.606901 2.630108 4.438798 3.549425 0.000000 16 H 4.113205 2.524037 3.528994 4.414508 2.510101 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 -0.556214 -0.287955 -0.544513 2 6 0 0.559953 -0.325593 0.533231 3 6 0 1.931571 -0.346337 -0.092872 4 6 0 2.818351 0.620448 0.005605 5 6 0 -2.826361 0.611593 0.013938 6 6 0 -1.925955 -0.344974 0.085098 7 1 0 -0.449519 0.616283 -1.131854 8 1 0 0.454269 0.536883 1.180803 9 1 0 2.167690 -1.229519 -0.662538 10 1 0 3.781045 0.556889 -0.465107 11 1 0 -3.790185 0.518974 0.477390 12 1 0 -2.151725 -1.250762 0.622372 13 1 0 -2.643538 1.522938 -0.525265 14 1 0 2.623370 1.513085 0.571099 15 1 0 0.425645 -1.214345 1.145159 16 1 0 -0.425125 -1.133512 -1.214981 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4558046 1.4214626 1.3770236 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3169361661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692562487 A.U. after 11 cycles Convg = 0.5265D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033890 -0.000577230 0.000572303 2 6 0.000273138 -0.000149559 0.000391277 3 6 -0.000215640 0.001146029 0.000482223 4 6 -0.000374597 -0.000535754 0.000776605 5 6 0.000314775 -0.000100642 -0.001047384 6 6 -0.000076040 0.001867204 -0.001320001 7 1 -0.000052614 -0.000101681 -0.000003732 8 1 -0.000070277 -0.000081940 -0.000168144 9 1 -0.000007036 -0.000144368 -0.000454353 10 1 0.000068101 -0.000017400 -0.000369046 11 1 -0.000048571 -0.000267901 0.000531961 12 1 0.000017536 -0.000432694 0.000597112 13 1 -0.000067918 -0.000300952 0.000384560 14 1 0.000092974 -0.000120079 -0.000245586 15 1 -0.000156075 -0.000179824 -0.000256156 16 1 0.000336134 -0.000003209 0.000128362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867204 RMS 0.000497423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000851135 RMS 0.000277782 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -5.74D-05 DEPred=-1.32D-04 R= 4.36D-01 Trust test= 4.36D-01 RLast= 2.42D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00241 0.01258 0.01734 Eigenvalues --- 0.02629 0.02682 0.02709 0.03791 0.04065 Eigenvalues --- 0.04375 0.05309 0.05361 0.08959 0.09180 Eigenvalues --- 0.12570 0.12629 0.14938 0.15989 0.16000 Eigenvalues --- 0.16001 0.16005 0.16049 0.20629 0.21415 Eigenvalues --- 0.21996 0.23084 0.27286 0.28541 0.29378 Eigenvalues --- 0.36957 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37275 0.37450 Eigenvalues --- 0.53978 0.62162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.72643705D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63986 0.36089 -0.00076 Iteration 1 RMS(Cart)= 0.01266621 RMS(Int)= 0.00008000 Iteration 2 RMS(Cart)= 0.00009943 RMS(Int)= 0.00001271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001271 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93290 0.00029 -0.00067 0.00069 0.00002 2.93292 R2 2.85083 0.00015 -0.00094 0.00197 0.00103 2.85186 R3 2.04754 0.00009 0.00053 -0.00037 0.00016 2.04770 R4 2.05423 -0.00015 -0.00016 -0.00012 -0.00028 2.05394 R5 2.84952 0.00047 -0.00078 0.00284 0.00206 2.85158 R6 2.04788 0.00000 0.00037 -0.00041 -0.00004 2.04784 R7 2.05483 -0.00034 0.00035 -0.00110 -0.00075 2.05408 R8 2.48609 0.00068 0.00067 0.00026 0.00093 2.48701 R9 2.03554 -0.00004 0.00049 -0.00065 -0.00016 2.03538 R10 2.02861 -0.00008 0.00006 -0.00029 -0.00023 2.02838 R11 2.03056 0.00009 0.00026 -0.00007 0.00020 2.03075 R12 2.48613 0.00062 0.00057 0.00051 0.00108 2.48721 R13 2.02855 -0.00005 0.00005 -0.00020 -0.00015 2.02840 R14 2.03065 0.00004 0.00033 -0.00026 0.00007 2.03073 R15 2.03537 0.00001 0.00019 -0.00027 -0.00008 2.03530 A1 1.94147 0.00085 -0.00063 0.00271 0.00209 1.94356 A2 1.90270 -0.00029 0.00105 -0.00160 -0.00055 1.90215 A3 1.89939 -0.00015 -0.00029 -0.00046 -0.00075 1.89864 A4 1.92536 -0.00016 0.00159 -0.00182 -0.00023 1.92514 A5 1.91506 -0.00047 -0.00112 -0.00031 -0.00142 1.91364 A6 1.87857 0.00020 -0.00062 0.00144 0.00082 1.87938 A7 1.94569 -0.00014 0.00231 -0.00343 -0.00111 1.94458 A8 1.90236 0.00002 0.00006 -0.00029 -0.00023 1.90212 A9 1.89840 -0.00003 0.00006 -0.00072 -0.00067 1.89774 A10 1.92599 0.00002 0.00102 -0.00146 -0.00043 1.92556 A11 1.91216 0.00007 -0.00199 0.00302 0.00102 1.91319 A12 1.87776 0.00006 -0.00161 0.00311 0.00150 1.87926 A13 2.17968 -0.00044 0.00124 -0.00331 -0.00208 2.17760 A14 2.01558 0.00022 -0.00162 0.00282 0.00119 2.01677 A15 2.08790 0.00022 0.00034 0.00044 0.00078 2.08868 A16 2.12722 -0.00005 0.00050 -0.00102 -0.00051 2.12672 A17 2.12652 -0.00005 0.00151 -0.00195 -0.00043 2.12609 A18 2.02938 0.00010 -0.00200 0.00299 0.00100 2.03038 A19 2.12753 -0.00010 0.00090 -0.00152 -0.00062 2.12691 A20 2.12627 0.00000 0.00106 -0.00131 -0.00025 2.12602 A21 2.02926 0.00011 -0.00193 0.00292 0.00099 2.03025 A22 2.17895 -0.00023 0.00011 -0.00149 -0.00132 2.17763 A23 2.01561 0.00012 -0.00094 0.00168 0.00080 2.01642 A24 2.08861 0.00011 0.00052 -0.00018 0.00039 2.08900 D1 3.08634 -0.00009 -0.00240 0.00373 0.00133 3.08767 D2 -1.06659 -0.00014 0.00045 -0.00054 -0.00009 -1.06668 D3 0.97605 -0.00006 -0.00141 0.00261 0.00120 0.97724 D4 -1.06989 0.00006 -0.00010 0.00213 0.00203 -1.06786 D5 1.06037 0.00001 0.00275 -0.00214 0.00061 1.06098 D6 3.10300 0.00009 0.00088 0.00101 0.00189 3.10490 D7 0.97445 0.00005 -0.00042 0.00269 0.00228 0.97673 D8 3.10471 0.00000 0.00243 -0.00157 0.00086 3.10556 D9 -1.13584 0.00008 0.00056 0.00158 0.00214 -1.13370 D10 2.03199 -0.00029 -0.01939 -0.00196 -0.02136 2.01064 D11 -1.11294 0.00028 -0.00208 0.00166 -0.00041 -1.11335 D12 -0.08174 -0.00038 -0.02138 -0.00051 -0.02190 -0.10364 D13 3.05651 0.00020 -0.00407 0.00311 -0.00095 3.05556 D14 -2.14852 -0.00024 -0.02090 -0.00098 -0.02189 -2.17041 D15 0.98973 0.00034 -0.00359 0.00264 -0.00094 0.98879 D16 1.98827 -0.00006 0.02927 -0.00720 0.02206 2.01033 D17 -1.14460 0.00023 0.03282 -0.00167 0.03115 -1.11345 D18 -0.12828 -0.00001 0.02691 -0.00352 0.02340 -0.10489 D19 3.02203 0.00028 0.03047 0.00200 0.03248 3.05451 D20 -2.19268 -0.00015 0.02949 -0.00830 0.02119 -2.17149 D21 0.95763 0.00014 0.03305 -0.00278 0.03028 0.98791 D22 -3.13605 0.00046 0.00208 0.00739 0.00947 -3.12658 D23 0.01783 -0.00008 -0.00521 0.00521 0.00000 0.01783 D24 -0.00351 0.00016 -0.00163 0.00167 0.00004 -0.00348 D25 -3.13282 -0.00038 -0.00892 -0.00051 -0.00943 3.14093 D26 3.13683 0.00080 0.01715 0.00195 0.01909 -3.12726 D27 -0.00129 0.00020 -0.00086 -0.00182 -0.00267 -0.00396 D28 0.01300 -0.00012 0.00700 -0.00404 0.00294 0.01594 D29 -3.12512 -0.00072 -0.01102 -0.00781 -0.01882 3.13924 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.045404 0.001800 NO RMS Displacement 0.012669 0.001200 NO Predicted change in Energy=-3.969458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286282 0.518561 0.221107 2 6 0 -0.242965 0.258847 1.656815 3 6 0 -1.747008 0.364993 1.717220 4 6 0 -2.559114 -0.632220 1.996670 5 6 0 2.507263 -0.403793 -0.480153 6 6 0 1.794432 0.486286 0.177073 7 1 0 -0.125437 -0.228704 -0.446922 8 1 0 0.078191 -0.724940 1.978320 9 1 0 -2.153428 1.337349 1.494858 10 1 0 -3.625020 -0.506971 2.013690 11 1 0 3.580507 -0.390455 -0.468920 12 1 0 2.292018 1.251819 0.748359 13 1 0 2.046394 -1.183201 -1.058874 14 1 0 -2.191111 -1.616206 2.222877 15 1 0 0.201628 0.987442 2.329866 16 1 0 -0.068265 1.490472 -0.112115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552034 0.000000 3 C 2.529072 1.508993 0.000000 4 C 3.545870 2.504805 1.316071 0.000000 5 C 2.505046 3.545346 4.849567 5.644024 0.000000 6 C 1.509137 2.528310 3.863749 4.849263 1.316174 7 H 1.083596 2.162690 2.768660 3.472283 2.638725 8 H 2.162727 1.083671 2.141840 2.638999 3.470967 9 H 2.871418 2.199834 1.077079 2.072583 5.352970 10 H 4.423048 3.485991 2.091685 1.073374 6.620785 11 H 3.486311 4.422587 5.807953 6.620614 1.073385 12 H 2.199691 2.870092 4.247221 5.351763 2.072830 13 H 2.762669 3.833489 4.949091 5.554335 1.074614 14 H 3.834291 2.762521 2.092383 1.074628 5.554371 15 H 2.161915 1.086973 2.135406 3.218077 3.892004 16 H 1.086901 2.162530 2.726050 3.893215 3.218235 6 7 8 9 10 6 C 0.000000 7 H 2.141606 0.000000 8 H 2.767135 2.483850 0.000000 9 H 4.248113 3.214931 3.076832 0.000000 10 H 5.807769 4.287088 3.709789 2.415840 0.000000 11 H 2.091900 3.709537 4.285683 6.302360 7.622109 12 H 1.077033 3.076481 3.212695 4.508500 6.301250 13 H 2.092424 2.449980 3.648064 5.523878 6.485590 14 H 4.948771 3.649657 2.450285 3.042190 1.824900 15 H 2.724463 3.049022 1.752448 2.523086 4.120251 16 H 2.135804 1.752407 3.049495 2.636990 4.599927 11 12 13 14 15 11 H 0.000000 12 H 2.416409 0.000000 13 H 1.824827 3.042325 0.000000 14 H 6.485353 5.522519 5.377159 0.000000 15 H 4.598764 2.634538 4.427009 3.537743 0.000000 16 H 4.120526 2.523551 3.537890 4.428331 2.507819 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 -0.558274 -0.309205 -0.539419 2 6 0 0.558057 -0.308070 0.538827 3 6 0 1.929976 -0.346601 -0.088400 4 6 0 2.821995 0.617187 -0.002035 5 6 0 -2.822028 0.617068 0.001590 6 6 0 -1.929683 -0.346432 0.089347 7 1 0 -0.452023 0.574275 -1.157768 8 1 0 0.451053 0.576166 1.156095 9 1 0 2.157521 -1.234627 -0.653848 10 1 0 3.780904 0.545924 -0.479055 11 1 0 -3.780731 0.546705 0.479181 12 1 0 -2.156240 -1.233318 0.656892 13 1 0 -2.631125 1.517110 -0.553635 14 1 0 2.631085 1.517825 0.552248 15 1 0 0.425270 -1.175933 1.179680 16 1 0 -0.425973 -1.177807 -1.179247 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4226691 1.4215176 1.3770841 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2850908133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692601813 A.U. after 10 cycles Convg = 0.9558D-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 0.000090494 -0.000118292 -0.000144632 2 6 0.000012596 0.000056008 0.000248452 3 6 0.000085100 0.000057358 -0.000059507 4 6 0.000002710 -0.000087856 0.000009041 5 6 -0.000087618 -0.000044561 0.000118638 6 6 -0.000081499 0.000045566 -0.000092189 7 1 0.000005453 0.000001667 -0.000056868 8 1 -0.000063279 0.000020441 0.000015057 9 1 0.000066926 -0.000005376 -0.000004988 10 1 -0.000009506 -0.000011065 0.000012714 11 1 -0.000002801 0.000001355 0.000019233 12 1 -0.000006756 0.000033291 -0.000032111 13 1 -0.000002072 0.000070444 -0.000059854 14 1 -0.000006855 0.000028930 -0.000007915 15 1 -0.000072513 -0.000047823 0.000029719 16 1 0.000069621 -0.000000086 0.000005211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248452 RMS 0.000066009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000217439 RMS 0.000055245 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.93D-05 DEPred=-3.97D-05 R= 9.91D-01 SS= 1.41D+00 RLast= 8.25D-02 DXNew= 2.4000D+00 2.4758D-01 Trust test= 9.91D-01 RLast= 8.25D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00241 0.01259 0.01712 Eigenvalues --- 0.02661 0.02683 0.02738 0.03928 0.04054 Eigenvalues --- 0.04349 0.05261 0.05360 0.08977 0.09216 Eigenvalues --- 0.12591 0.12638 0.14946 0.15977 0.16000 Eigenvalues --- 0.16003 0.16020 0.16051 0.20331 0.21000 Eigenvalues --- 0.22017 0.23247 0.27893 0.28522 0.29139 Eigenvalues --- 0.36886 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37239 0.37279 0.37450 Eigenvalues --- 0.54001 0.62214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.85026030D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95046 0.02758 0.02320 -0.00123 Iteration 1 RMS(Cart)= 0.00076145 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93292 0.00022 -0.00004 0.00075 0.00071 2.93363 R2 2.85186 -0.00018 -0.00012 -0.00046 -0.00057 2.85128 R3 2.04770 0.00003 0.00002 0.00006 0.00008 2.04778 R4 2.05394 -0.00002 0.00000 -0.00008 -0.00007 2.05387 R5 2.85158 -0.00014 -0.00016 -0.00025 -0.00041 2.85117 R6 2.04784 -0.00003 0.00002 -0.00011 -0.00009 2.04775 R7 2.05408 -0.00004 0.00006 -0.00020 -0.00014 2.05394 R8 2.48701 0.00006 0.00000 0.00017 0.00016 2.48718 R9 2.03538 -0.00003 0.00004 -0.00012 -0.00008 2.03530 R10 2.02838 0.00001 0.00002 0.00000 0.00001 2.02840 R11 2.03075 -0.00003 0.00001 -0.00008 -0.00007 2.03068 R12 2.48721 -0.00011 -0.00002 -0.00012 -0.00013 2.48708 R13 2.02840 0.00000 0.00001 -0.00002 -0.00001 2.02839 R14 2.03073 -0.00002 0.00002 -0.00006 -0.00004 2.03068 R15 2.03530 0.00000 0.00002 -0.00001 0.00001 2.03531 A1 1.94356 0.00005 -0.00014 0.00039 0.00025 1.94381 A2 1.90215 0.00003 0.00009 0.00046 0.00055 1.90270 A3 1.89864 0.00001 0.00002 -0.00011 -0.00009 1.89855 A4 1.92514 -0.00002 0.00012 -0.00004 0.00008 1.92521 A5 1.91364 -0.00006 0.00000 -0.00082 -0.00083 1.91281 A6 1.87938 0.00001 -0.00008 0.00011 0.00003 1.87941 A7 1.94458 -0.00013 0.00019 -0.00093 -0.00074 1.94384 A8 1.90212 0.00006 0.00002 0.00032 0.00034 1.90246 A9 1.89774 0.00010 0.00004 0.00084 0.00087 1.89861 A10 1.92556 0.00000 0.00009 -0.00054 -0.00045 1.92511 A11 1.91319 0.00000 -0.00017 0.00006 -0.00012 1.91307 A12 1.87926 -0.00003 -0.00018 0.00033 0.00015 1.87941 A13 2.17760 -0.00004 0.00018 -0.00044 -0.00025 2.17735 A14 2.01677 -0.00004 -0.00016 -0.00007 -0.00024 2.01654 A15 2.08868 0.00008 -0.00002 0.00050 0.00049 2.08917 A16 2.12672 0.00002 0.00006 0.00005 0.00011 2.12683 A17 2.12609 -0.00002 0.00012 -0.00022 -0.00011 2.12598 A18 2.03038 -0.00001 -0.00018 0.00017 -0.00001 2.03037 A19 2.12691 -0.00001 0.00009 -0.00017 -0.00009 2.12683 A20 2.12602 -0.00001 0.00008 -0.00013 -0.00005 2.12597 A21 2.03025 0.00002 -0.00017 0.00030 0.00013 2.03038 A22 2.17763 -0.00006 0.00008 -0.00038 -0.00030 2.17733 A23 2.01642 0.00002 -0.00010 0.00019 0.00009 2.01650 A24 2.08900 0.00004 0.00001 0.00018 0.00020 2.08920 D1 3.08767 -0.00001 -0.00025 0.00010 -0.00015 3.08752 D2 -1.06668 -0.00006 0.00001 -0.00098 -0.00097 -1.06765 D3 0.97724 0.00001 -0.00017 0.00006 -0.00012 0.97713 D4 -1.06786 0.00001 -0.00013 0.00061 0.00048 -1.06738 D5 1.06098 -0.00004 0.00012 -0.00046 -0.00034 1.06064 D6 3.10490 0.00003 -0.00006 0.00057 0.00052 3.10541 D7 0.97673 0.00003 -0.00017 0.00094 0.00077 0.97750 D8 3.10556 -0.00001 0.00009 -0.00013 -0.00004 3.10552 D9 -1.13370 0.00005 -0.00010 0.00091 0.00081 -1.13289 D10 2.01064 0.00001 0.00004 -0.00063 -0.00059 2.01005 D11 -1.11335 0.00002 0.00009 0.00000 0.00009 -1.11326 D12 -0.10364 -0.00004 -0.00006 -0.00144 -0.00150 -0.10514 D13 3.05556 -0.00003 -0.00001 -0.00082 -0.00082 3.05474 D14 -2.17041 0.00001 -0.00002 -0.00105 -0.00108 -2.17149 D15 0.98879 0.00001 0.00003 -0.00043 -0.00040 0.98839 D16 2.01033 -0.00002 0.00041 -0.00074 -0.00033 2.01001 D17 -1.11345 -0.00002 0.00022 -0.00045 -0.00023 -1.11368 D18 -0.10489 -0.00001 0.00020 -0.00015 0.00005 -0.10484 D19 3.05451 -0.00001 0.00000 0.00014 0.00015 3.05466 D20 -2.17149 0.00002 0.00046 -0.00025 0.00021 -2.17128 D21 0.98791 0.00002 0.00027 0.00004 0.00031 0.98822 D22 -3.12658 -0.00001 -0.00030 0.00017 -0.00013 -3.12671 D23 0.01783 0.00000 -0.00029 0.00027 -0.00002 0.01781 D24 -0.00348 -0.00001 -0.00010 -0.00014 -0.00024 -0.00371 D25 3.14093 0.00000 -0.00009 -0.00004 -0.00013 3.14080 D26 -3.12726 0.00002 0.00013 0.00074 0.00086 -3.12640 D27 -0.00396 0.00001 0.00007 0.00009 0.00016 -0.00380 D28 0.01594 0.00008 0.00028 0.00264 0.00292 0.01886 D29 3.13924 0.00007 0.00023 0.00199 0.00222 3.14146 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002127 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-7.145321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286337 0.518254 0.221337 2 6 0 -0.242780 0.258996 1.657583 3 6 0 -1.746641 0.365123 1.717070 4 6 0 -2.558696 -0.632322 1.996245 5 6 0 2.506724 -0.404123 -0.479882 6 6 0 1.794178 0.486507 0.176765 7 1 0 -0.125461 -0.228857 -0.446883 8 1 0 0.077711 -0.724839 1.979445 9 1 0 -2.152693 1.337469 1.494198 10 1 0 -3.624657 -0.507432 2.012820 11 1 0 3.579964 -0.391022 -0.468576 12 1 0 2.291789 1.252402 0.747553 13 1 0 2.045611 -1.182583 -1.059638 14 1 0 -2.190469 -1.616116 2.222750 15 1 0 0.201255 0.987543 2.330932 16 1 0 -0.067805 1.490282 -0.111851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552412 0.000000 3 C 2.528570 1.508774 0.000000 4 C 3.545185 2.504517 1.316157 0.000000 5 C 2.504517 3.545174 4.848654 5.642850 0.000000 6 C 1.508833 2.528593 3.863246 4.848690 1.316104 7 H 1.083638 2.163457 2.768344 3.471641 2.638221 8 H 2.163272 1.083624 2.141289 2.638083 3.471491 9 H 2.870567 2.199447 1.077036 2.072914 5.351663 10 H 4.422366 3.485785 2.091833 1.073381 6.619522 11 H 3.485791 4.422267 5.807023 6.619419 1.073379 12 H 2.199481 2.870375 4.246898 5.351507 2.072889 13 H 2.762027 3.833821 4.948402 5.553454 1.074590 14 H 3.833504 2.762056 2.092368 1.074590 5.553087 15 H 2.162836 1.086897 2.135071 3.217655 3.892633 16 H 1.086862 2.162770 2.725696 3.892820 3.217517 6 7 8 9 10 6 C 0.000000 7 H 2.141425 0.000000 8 H 2.768261 2.484823 0.000000 9 H 4.247064 3.214163 3.076245 0.000000 10 H 5.807132 4.286271 3.708896 2.416467 0.000000 11 H 2.091782 3.709035 4.286025 6.301072 7.620855 12 H 1.077038 3.076347 3.213905 4.507564 6.300973 13 H 2.092314 2.449208 3.649409 5.522545 6.484426 14 H 4.948180 3.649067 2.449125 3.042348 1.824869 15 H 2.725596 3.050021 1.752443 2.522626 4.119921 16 H 2.134911 1.752430 3.049828 2.636190 4.599596 11 12 13 14 15 11 H 0.000000 12 H 2.416445 0.000000 13 H 1.824873 3.042318 0.000000 14 H 6.483979 5.522250 5.376468 0.000000 15 H 4.599277 2.635825 4.427986 3.537101 0.000000 16 H 4.119803 2.522469 3.536812 4.427840 2.508451 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 -0.558230 -0.308597 -0.539374 2 6 0 0.558252 -0.308762 0.539259 3 6 0 1.929576 -0.346662 -0.088778 4 6 0 2.821437 0.617349 -0.001960 5 6 0 -2.821412 0.617334 0.002162 6 6 0 -1.929590 -0.346663 0.088718 7 1 0 -0.452031 0.575202 -1.157349 8 1 0 0.452028 0.575057 1.157176 9 1 0 2.156545 -1.234205 -0.655136 10 1 0 3.780193 0.546863 -0.479415 11 1 0 -3.780047 0.546853 0.479858 12 1 0 -2.156372 -1.234201 0.655161 13 1 0 -2.630813 1.517049 -0.553652 14 1 0 2.630471 1.517343 0.553276 15 1 0 0.426132 -1.177052 1.179543 16 1 0 -0.426307 -1.176897 -1.179625 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4169988 1.4219551 1.3774866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2965530110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602282 A.U. after 8 cycles Convg = 0.4716D-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 0.000057242 0.000053345 -0.000044145 2 6 -0.000005753 -0.000026086 0.000011892 3 6 -0.000070536 -0.000050897 0.000006912 4 6 0.000019367 0.000058603 -0.000016676 5 6 0.000025080 0.000047235 -0.000051472 6 6 -0.000002864 -0.000060226 0.000046738 7 1 -0.000015854 -0.000000071 0.000037830 8 1 0.000022896 0.000004754 -0.000010648 9 1 -0.000003453 -0.000003285 0.000006077 10 1 -0.000003713 -0.000005972 -0.000000820 11 1 0.000005723 -0.000007705 -0.000005290 12 1 0.000001161 -0.000006547 -0.000000885 13 1 0.000001005 -0.000022292 0.000034602 14 1 0.000002179 0.000004859 0.000001459 15 1 0.000016476 0.000002109 -0.000030198 16 1 -0.000048957 0.000012175 0.000014623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070536 RMS 0.000028956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057973 RMS 0.000018354 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.69D-07 DEPred=-7.15D-07 R= 6.56D-01 Trust test= 6.56D-01 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00238 0.01260 0.01762 Eigenvalues --- 0.02662 0.02684 0.02956 0.03938 0.04291 Eigenvalues --- 0.04327 0.05241 0.05363 0.08952 0.10393 Eigenvalues --- 0.12596 0.12655 0.14973 0.15829 0.15991 Eigenvalues --- 0.16001 0.16005 0.16137 0.20197 0.20750 Eigenvalues --- 0.22013 0.23222 0.28293 0.28664 0.29681 Eigenvalues --- 0.36759 0.37181 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37275 0.37397 0.37497 Eigenvalues --- 0.54734 0.62167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.53594322D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76129 0.24652 -0.00264 -0.00545 0.00028 Iteration 1 RMS(Cart)= 0.00057001 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93363 -0.00002 -0.00016 0.00017 0.00000 2.93364 R2 2.85128 0.00003 0.00016 -0.00013 0.00003 2.85131 R3 2.04778 -0.00002 -0.00003 0.00000 -0.00003 2.04775 R4 2.05387 0.00002 0.00002 0.00003 0.00004 2.05392 R5 2.85117 0.00006 0.00013 -0.00003 0.00010 2.85127 R6 2.04775 0.00000 0.00002 -0.00002 0.00000 2.04775 R7 2.05394 -0.00001 0.00002 -0.00005 -0.00003 2.05391 R8 2.48718 -0.00006 -0.00004 -0.00004 -0.00008 2.48710 R9 2.03530 0.00000 0.00001 -0.00002 -0.00001 2.03529 R10 2.02840 0.00000 -0.00001 0.00001 0.00001 2.02840 R11 2.03068 0.00000 0.00001 -0.00003 -0.00001 2.03067 R12 2.48708 0.00002 0.00003 -0.00003 0.00000 2.48708 R13 2.02839 0.00001 0.00000 0.00001 0.00001 2.02840 R14 2.03068 0.00000 0.00001 -0.00002 -0.00001 2.03067 R15 2.03531 0.00000 -0.00001 0.00000 -0.00001 2.03530 A1 1.94381 0.00000 -0.00004 0.00005 0.00001 1.94383 A2 1.90270 -0.00003 -0.00015 -0.00014 -0.00029 1.90241 A3 1.89855 -0.00002 0.00002 -0.00016 -0.00014 1.89841 A4 1.92521 0.00002 -0.00004 0.00013 0.00008 1.92529 A5 1.91281 0.00004 0.00020 0.00010 0.00031 1.91312 A6 1.87941 0.00000 0.00001 0.00001 0.00002 1.87943 A7 1.94384 0.00000 0.00014 -0.00016 -0.00003 1.94382 A8 1.90246 -0.00001 -0.00008 0.00002 -0.00006 1.90240 A9 1.89861 -0.00003 -0.00021 0.00003 -0.00018 1.89842 A10 1.92511 0.00002 0.00009 0.00009 0.00017 1.92528 A11 1.91307 0.00002 0.00007 0.00001 0.00008 1.91315 A12 1.87941 0.00000 0.00000 0.00001 0.00001 1.87942 A13 2.17735 0.00002 0.00003 0.00005 0.00008 2.17742 A14 2.01654 -0.00001 0.00009 -0.00013 -0.00004 2.01649 A15 2.08917 -0.00002 -0.00012 0.00008 -0.00004 2.08913 A16 2.12683 0.00001 -0.00004 0.00010 0.00006 2.12690 A17 2.12598 -0.00001 0.00000 -0.00004 -0.00004 2.12594 A18 2.03037 0.00000 0.00004 -0.00006 -0.00002 2.03035 A19 2.12683 0.00001 0.00000 0.00006 0.00006 2.12689 A20 2.12597 -0.00001 -0.00001 -0.00002 -0.00003 2.12594 A21 2.03038 -0.00001 0.00001 -0.00004 -0.00003 2.03035 A22 2.17733 0.00003 0.00006 0.00005 0.00010 2.17744 A23 2.01650 -0.00001 0.00000 -0.00004 -0.00004 2.01647 A24 2.08920 -0.00002 -0.00005 -0.00001 -0.00006 2.08915 D1 3.08752 0.00001 0.00009 0.00003 0.00012 3.08764 D2 -1.06765 0.00002 0.00023 0.00005 0.00028 -1.06737 D3 0.97713 0.00000 0.00006 0.00009 0.00016 0.97728 D4 -1.06738 0.00000 -0.00009 0.00013 0.00004 -1.06734 D5 1.06064 0.00002 0.00005 0.00014 0.00019 1.06083 D6 3.10541 0.00000 -0.00012 0.00019 0.00008 3.10549 D7 0.97750 -0.00002 -0.00015 -0.00003 -0.00018 0.97732 D8 3.10552 -0.00001 -0.00001 -0.00001 -0.00002 3.10550 D9 -1.13289 -0.00002 -0.00018 0.00004 -0.00014 -1.13303 D10 2.01005 0.00000 0.00021 -0.00070 -0.00048 2.00957 D11 -1.11326 -0.00001 -0.00004 -0.00090 -0.00094 -1.11419 D12 -0.10514 0.00002 0.00046 -0.00064 -0.00019 -0.10533 D13 3.05474 0.00001 0.00020 -0.00084 -0.00064 3.05410 D14 -2.17149 -0.00001 0.00035 -0.00079 -0.00045 -2.17193 D15 0.98839 -0.00002 0.00010 -0.00099 -0.00090 0.98749 D16 2.01001 0.00000 -0.00011 -0.00045 -0.00056 2.00945 D17 -1.11368 0.00000 -0.00012 -0.00040 -0.00052 -1.11421 D18 -0.10484 0.00001 -0.00015 -0.00043 -0.00058 -0.10542 D19 3.05466 0.00001 -0.00016 -0.00038 -0.00054 3.05411 D20 -2.17128 -0.00002 -0.00025 -0.00051 -0.00075 -2.17203 D21 0.98822 -0.00002 -0.00026 -0.00046 -0.00072 0.98750 D22 -3.12671 0.00000 0.00007 0.00003 0.00009 -3.12661 D23 0.01781 0.00000 0.00007 0.00001 0.00008 0.01789 D24 -0.00371 0.00000 0.00008 -0.00002 0.00006 -0.00366 D25 3.14080 0.00000 0.00009 -0.00004 0.00005 3.14085 D26 -3.12640 0.00000 -0.00031 0.00015 -0.00016 -3.12656 D27 -0.00380 0.00001 -0.00005 0.00035 0.00031 -0.00349 D28 0.01886 -0.00004 -0.00078 -0.00032 -0.00109 0.01777 D29 3.14146 -0.00003 -0.00051 -0.00012 -0.00063 3.14083 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002275 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-8.806158D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286294 0.518455 0.221400 2 6 0 -0.242661 0.259035 1.657679 3 6 0 -1.746575 0.365122 1.717296 4 6 0 -2.558668 -0.632415 1.995830 5 6 0 2.506649 -0.404239 -0.479799 6 6 0 1.794143 0.486601 0.176610 7 1 0 -0.125728 -0.228698 -0.446611 8 1 0 0.078060 -0.724764 1.979410 9 1 0 -2.152598 1.337615 1.495037 10 1 0 -3.624636 -0.507546 2.012443 11 1 0 3.579897 -0.391078 -0.468754 12 1 0 2.291846 1.252936 0.746720 13 1 0 2.045472 -1.183489 -1.058434 14 1 0 -2.190462 -1.616343 2.221755 15 1 0 0.201485 0.987625 2.330886 16 1 0 -0.068147 1.490465 -0.111598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552414 0.000000 3 C 2.528591 1.508829 0.000000 4 C 3.544984 2.504579 1.316114 0.000000 5 C 2.504600 3.545060 4.848614 5.642539 0.000000 6 C 1.508850 2.528620 3.863308 4.848579 1.316106 7 H 1.083623 2.163236 2.768078 3.470980 2.638433 8 H 2.163228 1.083621 2.141459 2.638396 3.471094 9 H 2.870779 2.199465 1.077032 2.072850 5.351880 10 H 4.422204 3.485865 2.091835 1.073386 6.619260 11 H 3.485883 4.422252 5.807060 6.619245 1.073385 12 H 2.199468 2.870786 4.247243 5.351851 2.072853 13 H 2.762118 3.833236 4.947978 5.552506 1.074585 14 H 3.833158 2.762092 2.092299 1.074584 5.552517 15 H 2.162693 1.086884 2.135167 3.217955 3.892431 16 H 1.086886 2.162687 2.725503 3.892373 3.217927 6 7 8 9 10 6 C 0.000000 7 H 2.141486 0.000000 8 H 2.768110 2.484590 0.000000 9 H 4.247262 3.214270 3.076339 0.000000 10 H 5.807045 4.285680 3.709209 2.416448 0.000000 11 H 2.091825 3.709247 4.285757 6.301298 7.620709 12 H 1.077035 3.076352 3.214292 4.507797 6.301278 13 H 2.092296 2.449503 3.648238 5.522678 6.483619 14 H 4.947936 3.648131 2.449456 3.042272 1.824856 15 H 2.725525 3.049753 1.752440 2.522468 4.120212 16 H 2.135165 1.752447 3.049743 2.636204 4.599153 11 12 13 14 15 11 H 0.000000 12 H 2.416451 0.000000 13 H 1.824856 3.042277 0.000000 14 H 6.483607 5.522642 5.374955 0.000000 15 H 4.599181 2.636206 4.427360 3.537509 0.000000 16 H 4.120193 2.522438 3.537501 4.427303 2.508242 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 -0.558143 -0.308756 -0.539407 2 6 0 0.558174 -0.308851 0.539400 3 6 0 1.929628 -0.346710 -0.088488 4 6 0 2.821251 0.617504 -0.002141 5 6 0 -2.821287 0.617474 0.002163 6 6 0 -1.929626 -0.346698 0.088465 7 1 0 -0.451617 0.575089 -1.157233 8 1 0 0.451669 0.574913 1.157343 9 1 0 2.156848 -1.234488 -0.654368 10 1 0 3.780048 0.547050 -0.479531 11 1 0 -3.780065 0.546965 0.479582 12 1 0 -2.156836 -1.234570 0.654206 13 1 0 -2.630076 1.517775 -0.552480 14 1 0 2.630042 1.517715 0.552649 15 1 0 0.425858 -1.177196 1.179545 16 1 0 -0.425851 -1.177025 -1.179664 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4141328 1.4220653 1.3775311 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2969004699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602370 A.U. after 8 cycles Convg = 0.3016D-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 0.000013557 0.000005174 -0.000020151 2 6 -0.000002077 -0.000005986 0.000018035 3 6 -0.000010118 -0.000002954 -0.000001090 4 6 -0.000002061 0.000006333 -0.000003218 5 6 0.000007439 -0.000013247 0.000013368 6 6 -0.000008181 0.000011804 -0.000000529 7 1 -0.000002864 0.000000066 0.000005667 8 1 0.000003939 0.000000859 -0.000004244 9 1 -0.000000912 0.000002073 0.000001110 10 1 0.000001362 -0.000000794 -0.000000627 11 1 -0.000001012 0.000002537 -0.000005090 12 1 0.000001897 -0.000002231 0.000001293 13 1 -0.000000719 0.000001219 -0.000006312 14 1 0.000000760 -0.000003279 0.000002874 15 1 0.000003216 0.000000690 -0.000004446 16 1 -0.000004225 -0.000002265 0.000003358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020151 RMS 0.000006485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010995 RMS 0.000003193 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.83D-08 DEPred=-8.81D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.67D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00208 0.00234 0.00239 0.01266 0.01859 Eigenvalues --- 0.02650 0.02695 0.03060 0.03988 0.04287 Eigenvalues --- 0.04565 0.05229 0.05371 0.08920 0.09206 Eigenvalues --- 0.12599 0.12658 0.15009 0.15840 0.15985 Eigenvalues --- 0.16002 0.16011 0.16109 0.20160 0.20731 Eigenvalues --- 0.22019 0.23203 0.27806 0.28565 0.29703 Eigenvalues --- 0.36776 0.37208 0.37224 0.37230 0.37230 Eigenvalues --- 0.37232 0.37244 0.37268 0.37336 0.37593 Eigenvalues --- 0.54326 0.62359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.03990632D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92847 0.04745 0.02553 -0.00025 -0.00120 Iteration 1 RMS(Cart)= 0.00005388 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93364 0.00001 -0.00002 0.00006 0.00004 2.93368 R2 2.85131 0.00000 0.00002 -0.00002 0.00000 2.85131 R3 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04774 R4 2.05392 0.00000 0.00000 0.00000 0.00000 2.05391 R5 2.85127 0.00001 0.00001 0.00003 0.00004 2.85131 R6 2.04775 0.00000 0.00000 0.00000 0.00000 2.04774 R7 2.05391 0.00000 0.00000 -0.00001 -0.00001 2.05391 R8 2.48710 0.00000 0.00000 -0.00001 -0.00001 2.48709 R9 2.03529 0.00000 0.00000 0.00000 0.00000 2.03530 R10 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R11 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R12 2.48708 0.00001 0.00000 0.00001 0.00001 2.48709 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 A1 1.94383 0.00000 0.00000 -0.00001 -0.00001 1.94382 A2 1.90241 0.00000 0.00000 -0.00006 -0.00006 1.90235 A3 1.89841 0.00000 0.00001 -0.00005 -0.00003 1.89838 A4 1.92529 0.00000 -0.00001 0.00005 0.00003 1.92533 A5 1.91312 0.00000 0.00000 0.00006 0.00006 1.91318 A6 1.87943 0.00000 0.00000 0.00001 0.00001 1.87944 A7 1.94382 0.00000 0.00001 -0.00002 -0.00001 1.94380 A8 1.90240 0.00000 0.00000 -0.00003 -0.00004 1.90236 A9 1.89842 0.00000 -0.00001 -0.00004 -0.00005 1.89838 A10 1.92528 0.00000 -0.00001 0.00006 0.00005 1.92533 A11 1.91315 0.00000 0.00001 0.00003 0.00003 1.91318 A12 1.87942 0.00000 0.00000 0.00001 0.00002 1.87944 A13 2.17742 0.00000 -0.00001 0.00002 0.00001 2.17744 A14 2.01649 0.00000 0.00002 -0.00002 -0.00001 2.01649 A15 2.08913 0.00000 -0.00001 0.00000 -0.00001 2.08912 A16 2.12690 0.00000 -0.00001 0.00001 0.00001 2.12690 A17 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A18 2.03035 0.00000 0.00001 -0.00001 0.00000 2.03034 A19 2.12689 0.00000 -0.00001 0.00001 0.00001 2.12690 A20 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A21 2.03035 0.00000 0.00001 -0.00001 -0.00001 2.03034 A22 2.17744 0.00000 0.00000 0.00000 0.00000 2.17744 A23 2.01647 0.00000 0.00000 0.00001 0.00001 2.01648 A24 2.08915 0.00000 0.00000 -0.00001 -0.00002 2.08913 D1 3.08764 0.00000 0.00000 -0.00005 -0.00005 3.08759 D2 -1.06737 0.00000 0.00000 -0.00002 -0.00002 -1.06739 D3 0.97728 0.00000 0.00000 -0.00004 -0.00005 0.97724 D4 -1.06734 0.00000 -0.00001 -0.00004 -0.00005 -1.06740 D5 1.06083 0.00000 -0.00001 -0.00001 -0.00002 1.06081 D6 3.10549 0.00000 -0.00002 -0.00003 -0.00005 3.10544 D7 0.97732 0.00000 0.00000 -0.00009 -0.00009 0.97723 D8 3.10550 0.00000 0.00000 -0.00006 -0.00006 3.10543 D9 -1.13303 0.00000 -0.00001 -0.00008 -0.00009 -1.13313 D10 2.00957 0.00000 0.00008 -0.00021 -0.00013 2.00944 D11 -1.11419 0.00000 0.00007 -0.00006 0.00001 -1.11418 D12 -0.10533 0.00000 0.00009 -0.00016 -0.00007 -0.10540 D13 3.05410 0.00000 0.00008 0.00000 0.00007 3.05417 D14 -2.17193 0.00000 0.00010 -0.00024 -0.00014 -2.17207 D15 0.98749 0.00000 0.00008 -0.00008 0.00000 0.98750 D16 2.00945 0.00000 -0.00002 -0.00001 -0.00003 2.00942 D17 -1.11421 0.00000 -0.00002 0.00000 -0.00002 -1.11422 D18 -0.10542 0.00000 -0.00002 0.00001 -0.00001 -0.10542 D19 3.05411 0.00000 -0.00002 0.00002 0.00000 3.05412 D20 -2.17203 0.00000 -0.00002 -0.00005 -0.00007 -2.17210 D21 0.98750 0.00000 -0.00002 -0.00004 -0.00006 0.98744 D22 -3.12661 0.00000 0.00000 0.00004 0.00004 -3.12657 D23 0.01789 0.00000 0.00001 0.00006 0.00007 0.01796 D24 -0.00366 0.00000 0.00001 0.00002 0.00003 -0.00363 D25 3.14085 0.00000 0.00002 0.00004 0.00006 3.14091 D26 -3.12656 0.00000 -0.00004 -0.00004 -0.00007 -3.12663 D27 -0.00349 -0.00001 -0.00003 -0.00020 -0.00022 -0.00371 D28 0.01777 0.00001 -0.00001 0.00022 0.00021 0.01798 D29 3.14083 0.00000 0.00000 0.00006 0.00006 3.14089 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.987099D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5088 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0869 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,9) 1.077 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,12) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3732 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.7711 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.3112 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.6137 -DE/DX = 0.0 ! ! A6 A(7,1,16) 107.6833 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3724 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.9995 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.7717 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.3106 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.6154 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.6829 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.7572 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5366 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6983 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8621 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8073 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3304 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8619 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.8076 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3303 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7579 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5351 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6992 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.9086 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -61.1559 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 55.9943 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -61.1543 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 60.7813 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 177.9314 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 55.9963 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 177.9319 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -64.918 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 115.1397 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -63.8384 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -6.0348 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 174.9871 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -124.4427 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 56.5792 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 115.1329 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -63.8392 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -6.04 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 174.9878 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) -124.4481 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) 56.5798 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.1418 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 1.0251 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.2095 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 179.9574 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.1386 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.2001 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 1.0181 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 179.9566 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286294 0.518455 0.221400 2 6 0 -0.242661 0.259035 1.657679 3 6 0 -1.746575 0.365122 1.717296 4 6 0 -2.558668 -0.632415 1.995830 5 6 0 2.506649 -0.404239 -0.479799 6 6 0 1.794143 0.486601 0.176610 7 1 0 -0.125728 -0.228698 -0.446611 8 1 0 0.078060 -0.724764 1.979410 9 1 0 -2.152598 1.337615 1.495037 10 1 0 -3.624636 -0.507546 2.012443 11 1 0 3.579897 -0.391078 -0.468754 12 1 0 2.291846 1.252936 0.746720 13 1 0 2.045472 -1.183489 -1.058434 14 1 0 -2.190462 -1.616343 2.221755 15 1 0 0.201485 0.987625 2.330886 16 1 0 -0.068147 1.490465 -0.111598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552414 0.000000 3 C 2.528591 1.508829 0.000000 4 C 3.544984 2.504579 1.316114 0.000000 5 C 2.504600 3.545060 4.848614 5.642539 0.000000 6 C 1.508850 2.528620 3.863308 4.848579 1.316106 7 H 1.083623 2.163236 2.768078 3.470980 2.638433 8 H 2.163228 1.083621 2.141459 2.638396 3.471094 9 H 2.870779 2.199465 1.077032 2.072850 5.351880 10 H 4.422204 3.485865 2.091835 1.073386 6.619260 11 H 3.485883 4.422252 5.807060 6.619245 1.073385 12 H 2.199468 2.870786 4.247243 5.351851 2.072853 13 H 2.762118 3.833236 4.947978 5.552506 1.074585 14 H 3.833158 2.762092 2.092299 1.074584 5.552517 15 H 2.162693 1.086884 2.135167 3.217955 3.892431 16 H 1.086886 2.162687 2.725503 3.892373 3.217927 6 7 8 9 10 6 C 0.000000 7 H 2.141486 0.000000 8 H 2.768110 2.484590 0.000000 9 H 4.247262 3.214270 3.076339 0.000000 10 H 5.807045 4.285680 3.709209 2.416448 0.000000 11 H 2.091825 3.709247 4.285757 6.301298 7.620709 12 H 1.077035 3.076352 3.214292 4.507797 6.301278 13 H 2.092296 2.449503 3.648238 5.522678 6.483619 14 H 4.947936 3.648131 2.449456 3.042272 1.824856 15 H 2.725525 3.049753 1.752440 2.522468 4.120212 16 H 2.135165 1.752447 3.049743 2.636204 4.599153 11 12 13 14 15 11 H 0.000000 12 H 2.416451 0.000000 13 H 1.824856 3.042277 0.000000 14 H 6.483607 5.522642 5.374955 0.000000 15 H 4.599181 2.636206 4.427360 3.537509 0.000000 16 H 4.120193 2.522438 3.537501 4.427303 2.508242 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 -0.558143 -0.308756 -0.539407 2 6 0 0.558174 -0.308851 0.539400 3 6 0 1.929628 -0.346710 -0.088488 4 6 0 2.821251 0.617504 -0.002141 5 6 0 -2.821287 0.617474 0.002163 6 6 0 -1.929626 -0.346698 0.088465 7 1 0 -0.451617 0.575089 -1.157233 8 1 0 0.451669 0.574913 1.157343 9 1 0 2.156848 -1.234488 -0.654368 10 1 0 3.780048 0.547050 -0.479531 11 1 0 -3.780065 0.546965 0.479582 12 1 0 -2.156836 -1.234570 0.654206 13 1 0 -2.630076 1.517775 -0.552480 14 1 0 2.630042 1.517715 0.552649 15 1 0 0.425858 -1.177196 1.179545 16 1 0 -0.425851 -1.177025 -1.179664 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4141328 1.4220653 1.3775311 ********************************************************************** 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 -- -11.17262 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59555 -0.54876 -0.51609 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33670 0.35885 0.36286 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43975 0.51375 0.52702 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86230 0.89315 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97507 0.99923 1.01453 1.02001 Alpha virt. eigenvalues -- 1.08621 1.10572 1.12084 1.12152 1.12708 Alpha virt. eigenvalues -- 1.16558 1.19382 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41124 1.41351 Alpha virt. eigenvalues -- 1.45482 1.47147 1.62022 1.64190 1.73403 Alpha virt. eigenvalues -- 1.73435 1.79839 1.99836 2.14841 2.23389 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464872 0.233678 -0.081857 0.000820 -0.079763 0.272574 2 C 0.233678 5.464877 0.272571 -0.079769 0.000820 -0.081849 3 C -0.081857 0.272571 5.269494 0.545293 -0.000035 0.004570 4 C 0.000820 -0.079769 0.545293 5.194361 0.000000 -0.000035 5 C -0.079763 0.000820 -0.000035 0.000000 5.194357 0.545294 6 C 0.272574 -0.081849 0.004570 -0.000035 0.545294 5.269479 7 H 0.389217 -0.042662 0.000413 0.000843 0.001736 -0.047378 8 H -0.042662 0.389218 -0.047381 0.001736 0.000842 0.000413 9 H -0.000069 -0.040297 0.397886 -0.040749 0.000000 -0.000063 10 H -0.000068 0.002631 -0.051325 0.396081 0.000000 0.000001 11 H 0.002631 -0.000068 0.000001 0.000000 0.396082 -0.051327 12 H -0.040298 -0.000069 -0.000063 0.000000 -0.040748 0.397885 13 H -0.001869 0.000055 -0.000002 0.000000 0.399770 -0.054733 14 H 0.000055 -0.001869 -0.054734 0.399770 0.000000 -0.000002 15 H -0.050088 0.385500 -0.048108 0.000965 0.000192 0.000340 16 H 0.385498 -0.050090 0.000340 0.000192 0.000965 -0.048110 7 8 9 10 11 12 1 C 0.389217 -0.042662 -0.000069 -0.000068 0.002631 -0.040298 2 C -0.042662 0.389218 -0.040297 0.002631 -0.000068 -0.000069 3 C 0.000413 -0.047381 0.397886 -0.051325 0.000001 -0.000063 4 C 0.000843 0.001736 -0.040749 0.396081 0.000000 0.000000 5 C 0.001736 0.000842 0.000000 0.000000 0.396082 -0.040748 6 C -0.047378 0.000413 -0.000063 0.000001 -0.051327 0.397885 7 H 0.488033 -0.001120 0.000191 -0.000009 0.000057 0.002134 8 H -0.001120 0.488036 0.002134 0.000057 -0.000009 0.000191 9 H 0.000191 0.002134 0.460073 -0.002133 0.000000 0.000002 10 H -0.000009 0.000057 -0.002133 0.466461 0.000000 0.000000 11 H 0.000057 -0.000009 0.000000 0.000000 0.466462 -0.002133 12 H 0.002134 0.000191 0.000002 0.000000 -0.002133 0.460076 13 H 0.002200 0.000054 0.000000 0.000000 -0.021613 0.002314 14 H 0.000054 0.002200 0.002314 -0.021613 0.000000 0.000000 15 H 0.003074 -0.022515 -0.000488 -0.000062 0.000000 0.001576 16 H -0.022515 0.003074 0.001576 0.000000 -0.000062 -0.000488 13 14 15 16 1 C -0.001869 0.000055 -0.050088 0.385498 2 C 0.000055 -0.001869 0.385500 -0.050090 3 C -0.000002 -0.054734 -0.048108 0.000340 4 C 0.000000 0.399770 0.000965 0.000192 5 C 0.399770 0.000000 0.000192 0.000965 6 C -0.054733 -0.000002 0.000340 -0.048110 7 H 0.002200 0.000054 0.003074 -0.022515 8 H 0.000054 0.002200 -0.022515 0.003074 9 H 0.000000 0.002314 -0.000488 0.001576 10 H 0.000000 -0.021613 -0.000062 0.000000 11 H -0.021613 0.000000 0.000000 -0.000062 12 H 0.002314 0.000000 0.001576 -0.000488 13 H 0.468200 0.000000 0.000004 0.000058 14 H 0.000000 0.468201 0.000058 0.000004 15 H 0.000004 0.000058 0.512172 -0.000965 16 H 0.000058 0.000004 -0.000965 0.512177 Mulliken atomic charges: 1 1 C -0.452671 2 C -0.452677 3 C -0.207061 4 C -0.419508 5 C -0.419512 6 C -0.207058 7 H 0.225732 8 H 0.225733 9 H 0.219622 10 H 0.209979 11 H 0.209979 12 H 0.219621 13 H 0.205564 14 H 0.205563 15 H 0.218346 16 H 0.218346 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008593 2 C -0.008598 3 C 0.012562 4 C -0.003966 5 C -0.003969 6 C 0.012563 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1941 YY= -37.1306 ZZ= -40.7045 XY= 0.0001 XZ= -1.8700 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1844 YY= 1.8791 ZZ= -1.6948 XY= 0.0001 XZ= -1.8700 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0818 ZZZ= 0.0001 XYY= -0.0008 XXY= 4.8078 XXZ= 0.0008 XZZ= 0.0007 YZZ= -0.7236 YYZ= 0.0002 XYZ= 5.0212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2919 YYYY= -120.6509 ZZZZ= -94.9164 XXXY= 0.0021 XXXZ= -41.5824 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= -1.2350 ZZZY= 0.0010 XXYY= -185.2457 XXZZ= -198.7025 YYZZ= -33.6469 XXYZ= 0.0016 YYXZ= 1.9396 ZZXY= 0.0001 N-N= 2.132969004699D+02 E-N=-9.647744979655D+02 KE= 2.312829432023D+02 1|1|UNPC-CHWS-LAP65|FOpt|RHF|3-21G|C6H10|SL2010|26-Nov-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,0.2862942523,0.5 184545835,0.2214001506|C,-0.2426614171,0.2590352356,1.6576786097|C,-1. 7465746383,0.3651217819,1.7172959884|C,-2.5586682,-0.632415119,1.99583 01882|C,2.5066491966,-0.4042392924,-0.4797988161|C,1.7941427255,0.4866 00621,0.1766101804|H,-0.125728271,-0.2286981261,-0.446610543|H,0.07805 98939,-0.7247643571,1.9794104316|H,-2.1525983163,1.3376148586,1.495036 593|H,-3.624636357,-0.5075455412,2.0124425561|H,3.5798969007,-0.391077 6692,-0.4687537714|H,2.2918455461,1.252936304,0.7467196868|H,2.0454716 704,-1.1834889471,-1.0584343919|H,-2.1904624692,-1.6163427175,2.221755 0769|H,0.2014850167,0.987624865,2.3308857958|H,-0.0681473933,1.4904646 699,-0.1115980149||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926024| RMSD=3.016e-009|RMSF=6.485e-006|Dipole=0.0041064,0.0778702,0.0156042|Q uadrupole=0.7448689,1.2674791,-2.012348,-0.0476878,0.4100587,0.6604726 |PG=C01 [X(C6H10)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:33:50 2012.