Entering Link 1 = C:\G03W\l1.exe PID= 3844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %chk=anti1.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- anti 1 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 C 4 B4 3 A3 1 D2 0 C 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 6 D4 0 H 1 B7 2 A6 6 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 1 A8 2 D7 0 H 3 B10 1 A9 2 D8 0 H 4 B11 3 A10 1 D9 0 H 5 B12 4 A11 3 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 2 A13 1 D12 0 H 6 B15 2 A14 1 D13 0 Variables: B1 1.51 B2 1.53602 B3 1.50916 B4 1.34041 B5 1.34075 B6 1.11658 B7 1.1165 B8 1.10496 B9 1.11593 B10 1.11601 B11 1.10306 B12 1.10104 B13 1.1006 B14 1.0983 B15 1.10114 A1 116.02286 A2 112.43955 A3 122.91772 A4 126.24525 A5 107.34614 A6 107.38263 A7 115.89364 A8 109.79866 A9 109.91161 A10 118.14602 A11 121.20913 A12 121.02127 A13 122.54993 A14 120.60908 D1 179.52706 D2 -177.91731 D3 2.42072 D4 124.44888 D5 -120.05417 D6 -177.7136 D7 -60.4064 D8 59.0993 D9 2.31111 D10 -179.85389 D11 0.06689 D12 -0.01637 D13 179.96349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.51 estimate D2E/DX2 ! ! R2 R(1,3) 1.536 estimate D2E/DX2 ! ! R3 R(1,7) 1.1166 estimate D2E/DX2 ! ! R4 R(1,8) 1.1165 estimate D2E/DX2 ! ! R5 R(2,6) 1.3408 estimate D2E/DX2 ! ! R6 R(2,9) 1.105 estimate D2E/DX2 ! ! R7 R(3,4) 1.5092 estimate D2E/DX2 ! ! R8 R(3,10) 1.1159 estimate D2E/DX2 ! ! R9 R(3,11) 1.116 estimate D2E/DX2 ! ! R10 R(4,5) 1.3404 estimate D2E/DX2 ! ! R11 R(4,12) 1.1031 estimate D2E/DX2 ! ! R12 R(5,13) 1.101 estimate D2E/DX2 ! ! R13 R(5,14) 1.1006 estimate D2E/DX2 ! ! R14 R(6,15) 1.0983 estimate D2E/DX2 ! ! R15 R(6,16) 1.1011 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.0229 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.3461 estimate D2E/DX2 ! ! A3 A(2,1,8) 107.3826 estimate D2E/DX2 ! ! A4 A(3,1,7) 108.9106 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.2317 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.6409 estimate D2E/DX2 ! ! A7 A(1,2,6) 126.2452 estimate D2E/DX2 ! ! A8 A(1,2,9) 115.8936 estimate D2E/DX2 ! ! A9 A(6,2,9) 117.861 estimate D2E/DX2 ! ! A10 A(1,3,4) 112.4396 estimate D2E/DX2 ! ! A11 A(1,3,10) 109.7987 estimate D2E/DX2 ! ! A12 A(1,3,11) 109.9116 estimate D2E/DX2 ! ! A13 A(4,3,10) 107.8428 estimate D2E/DX2 ! ! A14 A(4,3,11) 108.0666 estimate D2E/DX2 ! ! A15 A(10,3,11) 108.6834 estimate D2E/DX2 ! ! A16 A(3,4,5) 122.9177 estimate D2E/DX2 ! ! A17 A(3,4,12) 118.146 estimate D2E/DX2 ! ! A18 A(5,4,12) 118.9359 estimate D2E/DX2 ! ! A19 A(4,5,13) 121.2091 estimate D2E/DX2 ! ! A20 A(4,5,14) 121.0213 estimate D2E/DX2 ! ! A21 A(13,5,14) 117.7695 estimate D2E/DX2 ! ! A22 A(2,6,15) 122.5499 estimate D2E/DX2 ! ! A23 A(2,6,16) 120.6091 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.841 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 2.4207 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -177.7136 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 124.4489 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -55.6854 estimate D2E/DX2 ! ! D5 D(8,1,2,6) -120.0542 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 59.8115 estimate D2E/DX2 ! ! D7 D(2,1,3,4) 179.5271 estimate D2E/DX2 ! ! D8 D(2,1,3,10) -60.4064 estimate D2E/DX2 ! ! D9 D(2,1,3,11) 59.0993 estimate D2E/DX2 ! ! D10 D(7,1,3,4) 58.3311 estimate D2E/DX2 ! ! D11 D(7,1,3,10) 178.3976 estimate D2E/DX2 ! ! D12 D(7,1,3,11) -62.0967 estimate D2E/DX2 ! ! D13 D(8,1,3,4) -58.9777 estimate D2E/DX2 ! ! D14 D(8,1,3,10) 61.0888 estimate D2E/DX2 ! ! D15 D(8,1,3,11) -179.4055 estimate D2E/DX2 ! ! D16 D(1,2,6,15) -0.0164 estimate D2E/DX2 ! ! D17 D(1,2,6,16) 179.9635 estimate D2E/DX2 ! ! D18 D(9,2,6,15) -179.8797 estimate D2E/DX2 ! ! D19 D(9,2,6,16) 0.1002 estimate D2E/DX2 ! ! D20 D(1,3,4,5) -177.9173 estimate D2E/DX2 ! ! D21 D(1,3,4,12) 2.3111 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 60.8902 estimate D2E/DX2 ! ! D23 D(10,3,4,12) -118.8813 estimate D2E/DX2 ! ! D24 D(11,3,4,5) -56.431 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 123.7974 estimate D2E/DX2 ! ! D26 D(3,4,5,13) -179.8539 estimate D2E/DX2 ! ! D27 D(3,4,5,14) 0.0669 estimate D2E/DX2 ! ! D28 D(12,4,5,13) -0.084 estimate D2E/DX2 ! ! D29 D(12,4,5,14) 179.8368 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509997 3 6 0 1.380295 0.000000 -0.673897 4 6 0 1.285994 -0.011514 -2.180064 5 6 0 2.362889 -0.054419 -2.977034 6 6 0 1.080344 0.045671 2.302708 7 1 0 -0.565231 -0.903570 -0.332901 8 1 0 -0.572102 0.898889 -0.333555 9 1 0 -0.993235 -0.039656 1.992534 10 1 0 1.947450 0.913000 -0.373777 11 1 0 1.958261 -0.900359 -0.356412 12 1 0 0.283410 0.020675 -2.638910 13 1 0 2.261453 -0.059326 -4.073377 14 1 0 3.379308 -0.084648 -2.555954 15 1 0 2.103380 0.088655 1.905449 16 1 0 0.972271 0.041707 3.398522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509997 0.000000 3 C 1.536018 2.583527 0.000000 4 C 2.531125 3.907745 1.509160 0.000000 5 C 3.801175 5.071454 2.504574 1.340411 0.000000 6 C 2.543952 1.340753 2.992028 4.487851 5.434207 7 H 1.116578 2.128896 2.172047 2.763116 4.035639 8 H 1.116495 2.129316 2.176164 2.773257 4.063367 9 H 2.226720 1.104958 3.570025 4.754604 5.996698 10 H 2.183080 2.859149 1.115933 2.134227 2.808102 11 H 2.184597 2.851126 1.116014 2.137217 2.783342 12 H 2.654166 4.158628 2.250525 1.103065 2.108127 13 H 4.659409 6.024264 3.512324 2.130361 1.101037 14 H 4.237899 5.287613 2.746881 2.128052 1.100604 15 H 2.839508 2.142067 2.680250 4.167682 4.891467 16 H 3.535110 2.124518 4.093020 5.587654 6.526160 6 7 8 9 10 6 C 0.000000 7 H 3.248909 0.000000 8 H 3.226212 1.802473 0.000000 9 H 2.098385 2.517376 2.543405 0.000000 10 H 2.944096 3.100832 2.519912 3.892892 0.000000 11 H 2.955779 2.523604 3.104925 3.869068 1.813475 12 H 5.005529 2.625281 2.611097 4.804554 2.948916 13 H 6.485407 4.763827 4.788892 6.883942 3.838106 14 H 5.376692 4.601303 4.638970 6.309509 2.794176 15 H 1.098301 3.621630 3.581595 3.100496 2.428730 16 H 1.101137 4.144994 4.128952 2.417982 3.992538 11 12 13 14 15 11 H 0.000000 12 H 2.977118 0.000000 13 H 3.822969 2.444739 0.000000 14 H 2.742762 3.098800 1.884891 0.000000 15 H 2.472898 4.895724 5.982746 4.643506 0.000000 16 H 3.994895 6.076640 7.582972 6.423828 1.873733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.641777 0.874404 0.002068 2 6 0 -2.076072 0.402807 -0.019962 3 6 0 0.429538 -0.226330 0.006814 4 6 0 1.830882 0.333745 0.017623 5 6 0 2.924862 -0.439992 -0.017617 6 6 0 -2.492123 -0.871404 0.010159 7 1 0 -0.490660 1.522592 -0.894461 8 1 0 -0.515092 1.514801 0.907829 9 1 0 -2.844199 1.195940 -0.062995 10 1 0 0.310039 -0.866184 0.913243 11 1 0 0.319968 -0.867267 -0.900204 12 1 0 1.953109 1.429190 0.060196 13 1 0 3.934615 -0.001188 -0.006155 14 1 0 2.842805 -1.536800 -0.057730 15 1 0 -1.795731 -1.719507 0.055164 16 1 0 -3.566710 -1.110950 -0.009394 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4609012 1.5216009 1.3674140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 212.6980115923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.679914354 A.U. after 12 cycles Convg = 0.4067D-08 -V/T = 2.0040 S**2 = 0.0000 ********************************************************************** 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 -- -11.18226 -11.17996 -11.17952 -11.17555 -11.16620 Alpha occ. eigenvalues -- -11.16508 -1.09619 -1.04496 -0.96672 -0.86922 Alpha occ. eigenvalues -- -0.75279 -0.73440 -0.64112 -0.62368 -0.61890 Alpha occ. eigenvalues -- -0.58572 -0.55175 -0.51089 -0.50214 -0.47228 Alpha occ. eigenvalues -- -0.46706 -0.35808 -0.35304 Alpha virt. eigenvalues -- 0.17487 0.19040 0.27154 0.28294 0.29545 Alpha virt. eigenvalues -- 0.31531 0.31998 0.32446 0.35444 0.36905 Alpha virt. eigenvalues -- 0.39138 0.39795 0.44030 0.48404 0.52451 Alpha virt. eigenvalues -- 0.57968 0.61622 0.88774 0.89797 0.94688 Alpha virt. eigenvalues -- 0.96546 0.99513 0.99711 1.04996 1.07274 Alpha virt. eigenvalues -- 1.07791 1.08746 1.10568 1.11396 1.13403 Alpha virt. eigenvalues -- 1.17574 1.24111 1.26981 1.30670 1.31730 Alpha virt. eigenvalues -- 1.33656 1.36614 1.37949 1.39312 1.43211 Alpha virt. eigenvalues -- 1.45596 1.47179 1.55572 1.62438 1.66751 Alpha virt. eigenvalues -- 1.72156 1.75303 2.00194 2.02734 2.17817 Alpha virt. eigenvalues -- 2.67142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.428788 0.270406 0.245084 -0.070841 0.003104 -0.071231 2 C 0.270406 5.247417 -0.065335 0.003517 -0.000056 0.540483 3 C 0.245084 -0.065335 5.452681 0.255447 -0.086307 -0.004860 4 C -0.070841 0.003517 0.255447 5.287330 0.543382 0.000012 5 C 0.003104 -0.000056 -0.086307 0.543382 5.211998 0.000002 6 C -0.071231 0.540483 -0.004860 0.000012 0.000002 5.215465 7 H 0.383140 -0.049982 -0.045183 -0.000715 0.000061 0.001167 8 H 0.382874 -0.049984 -0.044515 -0.000535 0.000055 0.000832 9 H -0.039201 0.400296 0.002083 -0.000028 0.000000 -0.042830 10 H -0.042758 -0.000119 0.385902 -0.050455 -0.002207 0.000791 11 H -0.042249 -0.000013 0.386531 -0.049587 -0.001978 0.000999 12 H -0.002971 0.000060 -0.036744 0.396690 -0.039293 -0.000002 13 H -0.000060 0.000000 0.002359 -0.048156 0.392869 0.000000 14 H 0.000011 0.000000 -0.000592 -0.055699 0.398048 0.000000 15 H -0.002187 -0.049305 0.000716 0.000042 0.000002 0.395322 16 H 0.002350 -0.049498 0.000049 0.000000 0.000000 0.393136 7 8 9 10 11 12 1 C 0.383140 0.382874 -0.039201 -0.042758 -0.042249 -0.002971 2 C -0.049982 -0.049984 0.400296 -0.000119 -0.000013 0.000060 3 C -0.045183 -0.044515 0.002083 0.385902 0.386531 -0.036744 4 C -0.000715 -0.000535 -0.000028 -0.050455 -0.049587 0.396690 5 C 0.000061 0.000055 0.000000 -0.002207 -0.001978 -0.039293 6 C 0.001167 0.000832 -0.042830 0.000791 0.000999 -0.000002 7 H 0.518583 -0.025326 -0.000936 0.003002 -0.002109 0.001228 8 H -0.025326 0.517441 -0.000610 -0.002201 0.002937 0.001335 9 H -0.000936 -0.000610 0.464000 -0.000008 -0.000005 -0.000001 10 H 0.003002 -0.002201 -0.000008 0.499113 -0.021343 0.001819 11 H -0.002109 0.002937 -0.000005 -0.021343 0.496235 0.001847 12 H 0.001228 0.001335 -0.000001 0.001819 0.001847 0.456329 13 H 0.000000 0.000000 0.000000 -0.000020 -0.000009 -0.001848 14 H 0.000002 0.000002 0.000000 0.000783 0.000902 0.002017 15 H 0.000045 0.000051 0.001964 0.000429 0.000281 0.000000 16 H -0.000049 -0.000051 -0.002357 -0.000011 -0.000013 0.000000 13 14 15 16 1 C -0.000060 0.000011 -0.002187 0.002350 2 C 0.000000 0.000000 -0.049305 -0.049498 3 C 0.002359 -0.000592 0.000716 0.000049 4 C -0.048156 -0.055699 0.000042 0.000000 5 C 0.392869 0.398048 0.000002 0.000000 6 C 0.000000 0.000000 0.395322 0.393136 7 H 0.000000 0.000002 0.000045 -0.000049 8 H 0.000000 0.000002 0.000051 -0.000051 9 H 0.000000 0.000000 0.001964 -0.002357 10 H -0.000020 0.000783 0.000429 -0.000011 11 H -0.000009 0.000902 0.000281 -0.000013 12 H -0.001848 0.002017 0.000000 0.000000 13 H 0.467606 -0.019737 0.000000 0.000000 14 H -0.019737 0.473300 0.000001 0.000000 15 H 0.000000 0.000001 0.466652 -0.020765 16 H 0.000000 0.000000 -0.020765 0.469885 Mulliken atomic charges: 1 1 C -0.444258 2 C -0.197886 3 C -0.447317 4 C -0.210404 5 C -0.419680 6 C -0.429286 7 H 0.217072 8 H 0.217695 9 H 0.217633 10 H 0.227282 11 H 0.227578 12 H 0.219533 13 H 0.206998 14 H 0.200963 15 H 0.206753 16 H 0.207325 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009491 2 C 0.019747 3 C 0.007543 4 C 0.009130 5 C -0.011719 6 C -0.015209 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 880.0891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1112 Y= 0.2768 Z= 0.0084 Tot= 0.2985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5938 YY= -36.4215 ZZ= -42.6787 XY= -0.4293 XZ= 0.0761 YZ= 0.0257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6375 YY= 2.8098 ZZ= -3.4473 XY= -0.4293 XZ= 0.0761 YZ= 0.0257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3274 YYY= -0.8687 ZZZ= 0.0621 XYY= 0.0421 XXY= 1.2237 XXZ= -0.4463 XZZ= -0.3162 YZZ= 1.0434 YYZ= 0.0595 XYZ= 0.5281 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -926.2237 YYYY= -166.7477 ZZZZ= -58.3082 XXXY= 4.3883 XXXZ= 1.4334 YYYX= -1.5987 YYYZ= 0.0419 ZZZX= 0.0365 ZZZY= 0.0375 XXYY= -181.8654 XXZZ= -203.9080 YYZZ= -38.2423 XXYZ= 0.3140 YYXZ= -0.1202 ZZXY= -1.8232 N-N= 2.126980115923D+02 E-N=-9.631172723470D+02 KE= 2.307564537328D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019688430 -0.001118580 -0.006233432 2 6 0.013092949 0.000638261 0.028297394 3 6 0.017062918 0.000960058 0.011332264 4 6 0.010902786 -0.000645640 -0.031923966 5 6 -0.013753621 0.000475843 0.004860894 6 6 -0.011118133 -0.000541746 -0.005352400 7 1 0.007997970 0.016763611 0.002792886 8 1 0.008340038 -0.016526242 0.002548982 9 1 0.016680806 0.000708157 -0.010762402 10 1 -0.009633347 -0.017998214 -0.001519361 11 1 -0.010117516 0.018088373 -0.001958431 12 1 0.016355802 -0.000523505 0.009107742 13 1 0.003786145 0.000075036 0.019753652 14 1 -0.015927699 0.000294877 -0.008941218 15 1 -0.017131780 -0.000843819 0.007531843 16 1 0.003151112 0.000193528 -0.019534448 ------------------------------------------------------------------- Cartesian Forces: Max 0.031923966 RMS 0.012166621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030525586 RMS 0.009217981 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00289 0.00634 0.00645 0.01546 0.01548 Eigenvalues --- 0.02872 0.02872 0.02877 0.02877 0.03770 Eigenvalues --- 0.04157 0.05301 0.05355 0.09360 0.09896 Eigenvalues --- 0.12779 0.13160 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22017 0.22053 0.28875 0.31351 0.31435 Eigenvalues --- 0.31913 0.31922 0.31971 0.31980 0.33140 Eigenvalues --- 0.33345 0.33557 0.33568 0.33615 0.33871 Eigenvalues --- 0.57036 0.571131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52830818D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03358304 RMS(Int)= 0.00046682 Iteration 2 RMS(Cart)= 0.00060030 RMS(Int)= 0.00008886 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00008886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85348 0.00018 0.00000 0.00055 0.00055 2.85403 R2 2.90265 -0.00150 0.00000 -0.00494 -0.00494 2.89771 R3 2.11003 -0.01845 0.00000 -0.05516 -0.05516 2.05487 R4 2.10987 -0.01834 0.00000 -0.05483 -0.05483 2.05504 R5 2.53366 -0.03053 0.00000 -0.05212 -0.05212 2.48153 R6 2.08807 -0.01972 0.00000 -0.05688 -0.05688 2.03119 R7 2.85190 0.00705 0.00000 0.02138 0.02138 2.87328 R8 2.10881 -0.02003 0.00000 -0.05978 -0.05978 2.04903 R9 2.10896 -0.02039 0.00000 -0.06087 -0.06087 2.04810 R10 2.53301 -0.03015 0.00000 -0.05141 -0.05141 2.48160 R11 2.08449 -0.01867 0.00000 -0.05354 -0.05354 2.03095 R12 2.08066 -0.02002 0.00000 -0.05704 -0.05704 2.02362 R13 2.07984 -0.01814 0.00000 -0.05161 -0.05161 2.02823 R14 2.07549 -0.01872 0.00000 -0.05287 -0.05287 2.02262 R15 2.08085 -0.01975 0.00000 -0.05629 -0.05629 2.02456 A1 2.02498 -0.00400 0.00000 -0.01273 -0.01268 2.01230 A2 1.87354 0.00261 0.00000 0.02008 0.02006 1.89360 A3 1.87418 0.00287 0.00000 0.01980 0.01976 1.89394 A4 1.90085 0.00069 0.00000 0.00072 0.00075 1.90160 A5 1.90645 0.00008 0.00000 -0.00518 -0.00514 1.90132 A6 1.87869 -0.00219 0.00000 -0.02378 -0.02395 1.85474 A7 2.20340 0.00255 0.00000 0.01084 0.01084 2.21424 A8 2.02273 -0.00377 0.00000 -0.01966 -0.01966 2.00306 A9 2.05706 0.00122 0.00000 0.00882 0.00882 2.06588 A10 1.96244 -0.00187 0.00000 -0.00284 -0.00276 1.95968 A11 1.91635 -0.00091 0.00000 -0.01136 -0.01149 1.90486 A12 1.91832 -0.00121 0.00000 -0.01473 -0.01484 1.90348 A13 1.88221 0.00285 0.00000 0.02651 0.02648 1.90869 A14 1.88612 0.00287 0.00000 0.02510 0.02507 1.91119 A15 1.89688 -0.00162 0.00000 -0.02234 -0.02291 1.87397 A16 2.14532 0.00606 0.00000 0.02577 0.02577 2.17109 A17 2.06204 -0.00457 0.00000 -0.02166 -0.02166 2.04038 A18 2.07582 -0.00149 0.00000 -0.00411 -0.00411 2.07172 A19 2.11550 0.00120 0.00000 0.00685 0.00685 2.12235 A20 2.11222 0.00165 0.00000 0.00944 0.00944 2.12166 A21 2.05547 -0.00286 0.00000 -0.01629 -0.01629 2.03918 A22 2.13890 0.00028 0.00000 0.00162 0.00162 2.14052 A23 2.10503 0.00113 0.00000 0.00645 0.00645 2.11147 A24 2.03926 -0.00141 0.00000 -0.00807 -0.00807 2.03119 D1 0.04225 -0.00031 0.00000 -0.00755 -0.00756 0.03469 D2 -3.10169 -0.00029 0.00000 -0.00698 -0.00699 -3.10868 D3 2.17204 -0.00010 0.00000 0.00028 0.00021 2.17226 D4 -0.97189 -0.00008 0.00000 0.00086 0.00079 -0.97111 D5 -2.09534 0.00008 0.00000 -0.00752 -0.00744 -2.10278 D6 1.04391 0.00010 0.00000 -0.00694 -0.00686 1.03704 D7 3.13334 -0.00001 0.00000 0.00039 0.00039 3.13373 D8 -1.05429 0.00174 0.00000 0.02427 0.02414 -1.03015 D9 1.03148 -0.00157 0.00000 -0.01938 -0.01927 1.01221 D10 1.01807 -0.00118 0.00000 -0.01766 -0.01764 1.00043 D11 3.11363 0.00057 0.00000 0.00622 0.00612 3.11974 D12 -1.08379 -0.00274 0.00000 -0.03742 -0.03729 -1.12109 D13 -1.02936 0.00100 0.00000 0.01342 0.01341 -1.01594 D14 1.06620 0.00275 0.00000 0.03729 0.03717 1.10337 D15 -3.13122 -0.00056 0.00000 -0.00635 -0.00624 -3.13746 D16 -0.00029 -0.00010 0.00000 -0.00220 -0.00219 -0.00248 D17 3.14096 -0.00006 0.00000 -0.00117 -0.00117 3.13978 D18 -3.13949 -0.00012 0.00000 -0.00275 -0.00275 3.14094 D19 0.00175 -0.00007 0.00000 -0.00173 -0.00173 0.00002 D20 -3.10524 0.00025 0.00000 0.00721 0.00722 -3.09802 D21 0.04034 0.00019 0.00000 0.00539 0.00541 0.04574 D22 1.06274 0.00063 0.00000 0.00523 0.00531 1.06805 D23 -2.07487 0.00057 0.00000 0.00341 0.00350 -2.07137 D24 -0.98491 -0.00050 0.00000 0.00409 0.00399 -0.98092 D25 2.16067 -0.00056 0.00000 0.00227 0.00218 2.16285 D26 -3.13904 0.00002 0.00000 0.00015 0.00014 -3.13890 D27 0.00117 0.00012 0.00000 0.00234 0.00234 0.00350 D28 -0.00147 0.00007 0.00000 0.00194 0.00195 0.00048 D29 3.13874 0.00017 0.00000 0.00414 0.00414 -3.14030 Item Value Threshold Converged? Maximum Force 0.030526 0.000450 NO RMS Force 0.009218 0.000300 NO Maximum Displacement 0.083162 0.001800 NO RMS Displacement 0.033451 0.001200 NO Predicted change in Energy=-8.004626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007537 -0.001983 -0.000224 2 6 0 0.014053 0.000530 1.510046 3 6 0 1.391042 0.004153 -0.661437 4 6 0 1.304588 -0.009858 -2.179385 5 6 0 2.343613 -0.055118 -2.981184 6 6 0 1.067189 0.043747 2.293280 7 1 0 -0.543074 -0.875408 -0.341353 8 1 0 -0.552050 0.864557 -0.344587 9 1 0 -0.959277 -0.035924 1.964601 10 1 0 1.934563 0.885791 -0.340488 11 1 0 1.949023 -0.861070 -0.322793 12 1 0 0.320742 0.021728 -2.610784 13 1 0 2.230830 -0.060671 -4.046067 14 1 0 3.346346 -0.089046 -2.599962 15 1 0 2.067455 0.080883 1.914225 16 1 0 0.961907 0.042796 3.359443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510287 0.000000 3 C 1.533403 2.571275 0.000000 4 C 2.535970 3.908643 1.520472 0.000000 5 C 3.787637 5.059753 2.508412 1.313204 0.000000 6 C 2.526879 1.313171 2.972676 4.479281 5.427615 7 H 1.087388 2.122578 2.148695 2.746160 3.996817 8 H 1.087481 2.122895 2.148557 2.752851 4.022724 9 H 2.190073 1.074857 3.524440 4.722116 5.947288 10 H 2.148802 2.810076 1.084300 2.140232 2.833003 11 H 2.147428 2.801029 1.083805 2.141680 2.805763 12 H 2.629388 4.132282 2.223916 1.074735 2.057937 13 H 4.616852 5.982328 3.487860 2.084469 1.070853 14 H 4.232477 5.291916 2.754955 2.086129 1.073293 15 H 2.813405 2.094344 2.664106 4.165074 4.905079 16 H 3.492877 2.078577 4.043900 5.549667 6.490165 6 7 8 9 10 6 C 0.000000 7 H 3.221658 0.000000 8 H 3.202188 1.739991 0.000000 9 H 2.054493 2.489052 2.511782 0.000000 10 H 2.897949 3.039820 2.486707 3.812781 0.000000 11 H 2.905195 2.492208 3.038689 3.790942 1.747010 12 H 4.960596 2.588697 2.570559 4.751412 2.916378 13 H 6.446106 4.699282 4.722438 6.804816 3.835997 14 H 5.399630 4.565881 4.603647 6.275065 2.837016 15 H 1.070324 3.580082 3.546574 3.029404 2.397763 16 H 1.071349 4.099263 4.084997 2.375443 3.917421 11 12 13 14 15 11 H 0.000000 12 H 2.943728 0.000000 13 H 3.818747 2.390662 0.000000 14 H 2.781013 3.027651 1.826582 0.000000 15 H 2.430134 4.850795 5.964211 4.694925 0.000000 16 H 3.917937 6.004593 7.514149 6.420080 1.819983 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.638524 0.870212 -0.000149 2 6 0 -2.071818 0.394540 -0.019400 3 6 0 0.419949 -0.239223 0.010533 4 6 0 1.835828 0.314903 0.018684 5 6 0 2.921447 -0.423023 -0.018763 6 6 0 -2.489262 -0.850196 0.008754 7 1 0 -0.474557 1.506458 -0.866590 8 1 0 -0.496135 1.502266 0.873263 9 1 0 -2.805978 1.178610 -0.058895 10 1 0 0.272852 -0.862522 0.885501 11 1 0 0.282478 -0.867983 -0.861474 12 1 0 1.939511 1.383826 0.060011 13 1 0 3.898462 0.015226 -0.008581 14 1 0 2.871352 -1.494282 -0.061777 15 1 0 -1.818487 -1.683342 0.047750 16 1 0 -3.535214 -1.081537 -0.007165 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9110683 1.5280267 1.3771120 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7783265817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687210577 A.U. after 10 cycles Convg = 0.7312D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003224061 -0.000207100 -0.000959133 2 6 -0.002416786 0.000006069 -0.001102460 3 6 0.001508612 0.000166094 -0.000377823 4 6 -0.001702098 0.000087570 0.001426923 5 6 0.001957228 -0.000268567 0.000209943 6 6 0.002357059 -0.000051568 0.000985592 7 1 -0.000168361 -0.000405921 0.000146808 8 1 -0.000391160 0.000409879 0.000167612 9 1 -0.001908803 0.000037589 -0.000611312 10 1 0.000358984 0.000647861 -0.000169353 11 1 0.000733214 -0.000692204 -0.000221070 12 1 -0.002099791 0.000244318 0.001233649 13 1 0.000633571 -0.000021989 -0.001766042 14 1 0.001852502 -0.000069092 -0.000711886 15 1 0.001916723 0.000078519 0.000192031 16 1 0.000593165 0.000038542 0.001556520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003224061 RMS 0.001140638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005536112 RMS 0.001224850 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.12D-01 RLast= 2.19D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00289 0.00634 0.00645 0.01555 0.01563 Eigenvalues --- 0.02872 0.02873 0.02877 0.02877 0.03786 Eigenvalues --- 0.04125 0.05341 0.05465 0.09326 0.09808 Eigenvalues --- 0.12789 0.13120 0.15700 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21858 0.21985 Eigenvalues --- 0.21994 0.22009 0.28737 0.31302 0.31446 Eigenvalues --- 0.31910 0.31926 0.31976 0.32118 0.33195 Eigenvalues --- 0.33396 0.33561 0.33600 0.33795 0.35612 Eigenvalues --- 0.57074 0.609931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.18363026D-04. Quartic linear search produced a step of -0.06347. Iteration 1 RMS(Cart)= 0.01094030 RMS(Int)= 0.00005879 Iteration 2 RMS(Cart)= 0.00007666 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85403 0.00102 -0.00003 0.00310 0.00306 2.85709 R2 2.89771 0.00309 0.00031 0.00959 0.00990 2.90761 R3 2.05487 0.00037 0.00350 -0.00356 -0.00006 2.05481 R4 2.05504 0.00047 0.00348 -0.00321 0.00027 2.05531 R5 2.48153 0.00554 0.00331 0.00489 0.00820 2.48974 R6 2.03119 0.00147 0.00361 -0.00061 0.00300 2.03419 R7 2.87328 -0.00043 -0.00136 0.00052 -0.00083 2.87244 R8 2.04903 0.00066 0.00379 -0.00310 0.00070 2.04973 R9 2.04810 0.00086 0.00386 -0.00259 0.00127 2.04937 R10 2.48160 0.00491 0.00326 0.00392 0.00718 2.48878 R11 2.03095 0.00143 0.00340 -0.00045 0.00295 2.03390 R12 2.02362 0.00169 0.00362 -0.00006 0.00356 2.02718 R13 2.02823 0.00148 0.00328 -0.00019 0.00308 2.03131 R14 2.02262 0.00173 0.00336 0.00035 0.00371 2.02633 R15 2.02456 0.00149 0.00357 -0.00055 0.00303 2.02758 A1 2.01230 -0.00042 0.00080 -0.00314 -0.00234 2.00997 A2 1.89360 -0.00003 -0.00127 0.00098 -0.00030 1.89331 A3 1.89394 -0.00011 -0.00125 -0.00008 -0.00133 1.89262 A4 1.90160 0.00026 -0.00005 0.00209 0.00204 1.90364 A5 1.90132 0.00032 0.00033 0.00154 0.00186 1.90317 A6 1.85474 -0.00001 0.00152 -0.00131 0.00022 1.85496 A7 2.21424 -0.00010 -0.00069 0.00054 -0.00015 2.21409 A8 2.00306 -0.00133 0.00125 -0.00965 -0.00840 1.99466 A9 2.06588 0.00143 -0.00056 0.00911 0.00855 2.07444 A10 1.95968 -0.00103 0.00018 -0.00513 -0.00496 1.95472 A11 1.90486 0.00050 0.00073 0.00214 0.00287 1.90772 A12 1.90348 0.00064 0.00094 0.00288 0.00382 1.90730 A13 1.90869 0.00007 -0.00168 0.00103 -0.00065 1.90804 A14 1.91119 -0.00003 -0.00159 0.00026 -0.00132 1.90986 A15 1.87397 -0.00012 0.00145 -0.00100 0.00048 1.87445 A16 2.17109 0.00050 -0.00164 0.00440 0.00276 2.17385 A17 2.04038 -0.00226 0.00137 -0.01474 -0.01337 2.02701 A18 2.07172 0.00176 0.00026 0.01035 0.01061 2.08232 A19 2.12235 0.00021 -0.00043 0.00183 0.00140 2.12375 A20 2.12166 0.00124 -0.00060 0.00811 0.00752 2.12917 A21 2.03918 -0.00145 0.00103 -0.00995 -0.00891 2.03026 A22 2.14052 0.00066 -0.00010 0.00398 0.00388 2.14440 A23 2.11147 0.00043 -0.00041 0.00308 0.00267 2.11414 A24 2.03119 -0.00108 0.00051 -0.00706 -0.00655 2.02464 D1 0.03469 -0.00008 0.00048 -0.01396 -0.01348 0.02121 D2 -3.10868 -0.00007 0.00044 -0.01341 -0.01296 -3.12164 D3 2.17226 -0.00004 -0.00001 -0.01265 -0.01266 2.15960 D4 -0.97111 -0.00004 -0.00005 -0.01210 -0.01215 -0.98326 D5 -2.10278 -0.00012 0.00047 -0.01372 -0.01325 -2.11603 D6 1.03704 -0.00011 0.00044 -0.01317 -0.01274 1.02430 D7 3.13373 0.00002 -0.00002 0.00315 0.00313 3.13685 D8 -1.03015 -0.00022 -0.00153 0.00256 0.00103 -1.02912 D9 1.01221 0.00029 0.00122 0.00420 0.00542 1.01763 D10 1.00043 0.00014 0.00112 0.00246 0.00358 1.00401 D11 3.11974 -0.00010 -0.00039 0.00187 0.00148 3.12123 D12 -1.12109 0.00041 0.00237 0.00351 0.00587 -1.11521 D13 -1.01594 -0.00016 -0.00085 0.00204 0.00118 -1.01476 D14 1.10337 -0.00040 -0.00236 0.00144 -0.00091 1.10246 D15 -3.13746 0.00010 0.00040 0.00308 0.00348 -3.13398 D16 -0.00248 0.00001 0.00014 -0.00001 0.00013 -0.00235 D17 3.13978 -0.00001 0.00007 -0.00028 -0.00020 3.13958 D18 3.14094 0.00000 0.00017 -0.00056 -0.00038 3.14056 D19 0.00002 -0.00001 0.00011 -0.00083 -0.00072 -0.00070 D20 -3.09802 0.00008 -0.00046 0.01726 0.01679 -3.08123 D21 0.04574 0.00006 -0.00034 0.01621 0.01587 0.06161 D22 1.06805 0.00007 -0.00034 0.01723 0.01688 1.08493 D23 -2.07137 0.00006 -0.00022 0.01618 0.01595 -2.05542 D24 -0.98092 0.00018 -0.00025 0.01769 0.01744 -0.96348 D25 2.16285 0.00017 -0.00014 0.01664 0.01651 2.17936 D26 -3.13890 0.00001 -0.00001 0.00015 0.00014 -3.13876 D27 0.00350 -0.00001 -0.00015 -0.00015 -0.00031 0.00320 D28 0.00048 0.00002 -0.00012 0.00118 0.00106 0.00154 D29 -3.14030 0.00000 -0.00026 0.00088 0.00062 -3.13968 Item Value Threshold Converged? Maximum Force 0.005536 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.030118 0.001800 NO RMS Displacement 0.010957 0.001200 NO Predicted change in Energy=-1.440976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005124 -0.005479 -0.001291 2 6 0 0.009956 0.000945 1.510596 3 6 0 1.395531 0.010592 -0.660026 4 6 0 1.306851 -0.003670 -2.177400 5 6 0 2.345035 -0.059803 -2.985809 6 6 0 1.066013 0.040925 2.297351 7 1 0 -0.538565 -0.883948 -0.340464 8 1 0 -0.561412 0.856113 -0.347155 9 1 0 -0.969260 -0.030025 1.956589 10 1 0 1.933592 0.896455 -0.340267 11 1 0 1.961124 -0.851409 -0.323641 12 1 0 0.315637 0.036846 -2.594846 13 1 0 2.229066 -0.064843 -4.052249 14 1 0 3.353305 -0.103360 -2.615731 15 1 0 2.070120 0.072177 1.922394 16 1 0 0.962370 0.043589 3.365280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511909 0.000000 3 C 1.538643 2.575172 0.000000 4 C 2.535734 3.909383 1.520030 0.000000 5 C 3.792819 5.066946 2.513121 1.317004 0.000000 6 C 2.532073 1.317512 2.975832 4.481449 5.436710 7 H 1.087357 2.123755 2.154774 2.748597 3.999026 8 H 1.087623 2.123443 2.154628 2.753077 4.030984 9 H 2.187080 1.076444 3.527118 4.719242 5.950859 10 H 2.155778 2.815672 1.084670 2.139646 2.842992 11 H 2.155329 2.810336 1.084480 2.140831 2.803777 12 H 2.612420 4.116963 2.215940 1.076294 2.068973 13 H 4.621656 5.989493 3.493944 2.090282 1.072739 14 H 4.249140 5.311821 2.769593 2.095243 1.074925 15 H 2.823261 2.102125 2.669785 4.170928 4.917667 16 H 3.500361 2.085368 4.048679 5.553576 6.500675 6 7 8 9 10 6 C 0.000000 7 H 3.223062 0.000000 8 H 3.210366 1.740224 0.000000 9 H 2.064822 2.488199 2.501762 0.000000 10 H 2.905452 3.046538 2.495340 3.815817 0.000000 11 H 2.909825 2.499957 3.046206 3.802797 1.748160 12 H 4.949411 2.580651 2.548044 4.729798 2.905139 13 H 6.456105 4.701921 4.728917 6.807102 3.845804 14 H 5.421337 4.575239 4.625153 6.292540 2.862333 15 H 1.072287 3.583286 3.562354 3.041291 2.411992 16 H 1.072950 4.104347 4.094420 2.391866 3.924504 11 12 13 14 15 11 H 0.000000 12 H 2.941938 0.000000 13 H 3.820078 2.407400 0.000000 14 H 2.784138 3.040974 1.824549 0.000000 15 H 2.430959 4.846124 5.978327 4.719317 0.000000 16 H 3.925133 5.995115 7.525690 6.442876 1.819299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.638711 0.872460 -0.005604 2 6 0 -2.073724 0.396639 -0.019735 3 6 0 0.420353 -0.243465 0.017174 4 6 0 1.834540 0.313781 0.023678 5 6 0 2.926913 -0.420406 -0.023140 6 6 0 -2.492532 -0.852232 0.007844 7 1 0 -0.475033 1.499835 -0.878504 8 1 0 -0.497393 1.513589 0.861522 9 1 0 -2.802305 1.188248 -0.055183 10 1 0 0.273275 -0.859485 0.897740 11 1 0 0.287751 -0.880742 -0.850231 12 1 0 1.921682 1.385477 0.071463 13 1 0 3.904049 0.022179 -0.013498 14 1 0 2.890129 -1.493527 -0.073349 15 1 0 -1.823686 -1.689633 0.042569 16 1 0 -3.539508 -1.086596 -0.003838 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8550907 1.5245506 1.3736335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4392054890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687351817 A.U. after 10 cycles Convg = 0.3773D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058883 -0.000031764 -0.000231261 2 6 0.001009321 0.000078160 0.000962367 3 6 0.000210955 -0.000106732 -0.000090513 4 6 0.001088303 -0.000195188 -0.000929145 5 6 -0.001345165 -0.000096193 0.001070512 6 6 -0.001201743 -0.000129179 -0.001000645 7 1 0.000174770 -0.000463794 -0.000016281 8 1 0.000070856 0.000370695 0.000000318 9 1 -0.000142256 0.000089098 0.000196707 10 1 -0.000215133 0.000459919 0.000223185 11 1 0.000065058 -0.000237421 0.000121232 12 1 -0.000091410 0.000264006 -0.000163143 13 1 0.000037889 0.000020540 -0.000386096 14 1 0.000152551 -0.000031564 0.000029549 15 1 0.000140708 0.000032186 -0.000108782 16 1 -0.000013586 -0.000022768 0.000321996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345165 RMS 0.000475255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001343939 RMS 0.000279558 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.80D-01 RLast= 6.13D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00289 0.00556 0.00639 0.01570 0.01572 Eigenvalues --- 0.02872 0.02873 0.02876 0.02877 0.03799 Eigenvalues --- 0.04152 0.05329 0.05442 0.09358 0.09835 Eigenvalues --- 0.12749 0.13106 0.15536 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16255 0.21683 0.21987 Eigenvalues --- 0.22005 0.22159 0.28666 0.31176 0.31560 Eigenvalues --- 0.31919 0.31941 0.31982 0.32182 0.33193 Eigenvalues --- 0.33401 0.33560 0.33598 0.33785 0.34697 Eigenvalues --- 0.57065 0.724451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.57576456D-05. Quartic linear search produced a step of -0.00951. Iteration 1 RMS(Cart)= 0.01079124 RMS(Int)= 0.00005965 Iteration 2 RMS(Cart)= 0.00008228 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85709 0.00037 -0.00003 0.00161 0.00158 2.85868 R2 2.90761 -0.00003 -0.00009 0.00130 0.00121 2.90882 R3 2.05481 0.00029 0.00000 0.00080 0.00080 2.05560 R4 2.05531 0.00026 0.00000 0.00073 0.00073 2.05604 R5 2.48974 -0.00134 -0.00008 -0.00123 -0.00131 2.48843 R6 2.03419 0.00021 -0.00003 0.00095 0.00092 2.03511 R7 2.87244 0.00039 0.00001 0.00114 0.00115 2.87359 R8 2.04973 0.00033 -0.00001 0.00103 0.00102 2.05075 R9 2.04937 0.00026 -0.00001 0.00088 0.00086 2.05023 R10 2.48878 -0.00134 -0.00007 -0.00139 -0.00146 2.48732 R11 2.03390 0.00016 -0.00003 0.00079 0.00076 2.03467 R12 2.02718 0.00038 -0.00003 0.00153 0.00149 2.02868 R13 2.03131 0.00015 -0.00003 0.00080 0.00077 2.03209 R14 2.02633 0.00017 -0.00004 0.00094 0.00090 2.02723 R15 2.02758 0.00032 -0.00003 0.00128 0.00125 2.02883 A1 2.00997 0.00028 0.00002 0.00033 0.00035 2.01032 A2 1.89331 -0.00006 0.00000 -0.00039 -0.00038 1.89293 A3 1.89262 -0.00008 0.00001 -0.00060 -0.00059 1.89203 A4 1.90364 -0.00021 -0.00002 -0.00130 -0.00132 1.90232 A5 1.90317 -0.00017 -0.00002 -0.00094 -0.00096 1.90221 A6 1.85496 0.00024 0.00000 0.00318 0.00318 1.85813 A7 2.21409 -0.00016 0.00000 -0.00070 -0.00070 2.21339 A8 1.99466 0.00020 0.00008 -0.00013 -0.00005 1.99461 A9 2.07444 -0.00005 -0.00008 0.00083 0.00075 2.07519 A10 1.95472 -0.00011 0.00005 -0.00161 -0.00156 1.95316 A11 1.90772 -0.00018 -0.00003 -0.00160 -0.00162 1.90610 A12 1.90730 -0.00008 -0.00004 -0.00058 -0.00062 1.90668 A13 1.90804 0.00016 0.00001 0.00113 0.00114 1.90918 A14 1.90986 0.00010 0.00001 0.00079 0.00080 1.91067 A15 1.87445 0.00012 0.00000 0.00202 0.00201 1.87647 A16 2.17385 0.00009 -0.00003 0.00086 0.00084 2.17469 A17 2.02701 0.00006 0.00013 -0.00150 -0.00137 2.02564 A18 2.08232 -0.00016 -0.00010 0.00063 0.00053 2.08286 A19 2.12375 0.00009 -0.00001 0.00076 0.00075 2.12450 A20 2.12917 -0.00002 -0.00007 0.00099 0.00091 2.13009 A21 2.03026 -0.00007 0.00008 -0.00175 -0.00166 2.02860 A22 2.14440 -0.00008 -0.00004 0.00006 0.00002 2.14442 A23 2.11414 0.00006 -0.00003 0.00075 0.00073 2.11487 A24 2.02464 0.00002 0.00006 -0.00081 -0.00075 2.02389 D1 0.02121 -0.00004 0.00013 -0.00893 -0.00880 0.01241 D2 -3.12164 -0.00003 0.00012 -0.00861 -0.00849 -3.13013 D3 2.15960 -0.00016 0.00012 -0.01069 -0.01057 2.14902 D4 -0.98326 -0.00016 0.00012 -0.01037 -0.01026 -0.99351 D5 -2.11603 0.00005 0.00013 -0.00747 -0.00734 -2.12337 D6 1.02430 0.00006 0.00012 -0.00715 -0.00703 1.01728 D7 3.13685 0.00000 -0.00003 0.00250 0.00247 3.13932 D8 -1.02912 0.00001 -0.00001 0.00178 0.00177 -1.02735 D9 1.01763 0.00000 -0.00005 0.00295 0.00290 1.02053 D10 1.00401 0.00004 -0.00003 0.00377 0.00374 1.00775 D11 3.12123 0.00005 -0.00001 0.00305 0.00304 3.12426 D12 -1.11521 0.00005 -0.00006 0.00423 0.00417 -1.11104 D13 -1.01476 -0.00004 -0.00001 0.00121 0.00120 -1.01356 D14 1.10246 -0.00003 0.00001 0.00049 0.00050 1.10296 D15 -3.13398 -0.00004 -0.00003 0.00167 0.00164 -3.13235 D16 -0.00235 0.00003 0.00000 0.00097 0.00097 -0.00138 D17 3.13958 0.00002 0.00000 0.00082 0.00082 3.14040 D18 3.14056 0.00002 0.00000 0.00063 0.00064 3.14120 D19 -0.00070 0.00002 0.00001 0.00048 0.00049 -0.00021 D20 -3.08123 0.00010 -0.00016 0.02311 0.02295 -3.05828 D21 0.06161 0.00014 -0.00015 0.02513 0.02498 0.08659 D22 1.08493 0.00029 -0.00016 0.02540 0.02524 1.11017 D23 -2.05542 0.00032 -0.00015 0.02743 0.02728 -2.02814 D24 -0.96348 -0.00001 -0.00017 0.02185 0.02169 -0.94179 D25 2.17936 0.00003 -0.00016 0.02388 0.02372 2.20308 D26 -3.13876 0.00004 0.00000 0.00190 0.00190 -3.13686 D27 0.00320 0.00004 0.00000 0.00180 0.00180 0.00500 D28 0.00154 0.00000 -0.00001 -0.00018 -0.00019 0.00135 D29 -3.13968 0.00000 -0.00001 -0.00028 -0.00029 -3.13997 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.048000 0.001800 NO RMS Displacement 0.010795 0.001200 NO Predicted change in Energy=-1.798601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006277 -0.009325 -0.001660 2 6 0 0.009235 -0.001088 1.511062 3 6 0 1.397628 0.018168 -0.659518 4 6 0 1.307878 0.004759 -2.177444 5 6 0 2.343361 -0.067351 -2.986792 6 6 0 1.064314 0.039787 2.297924 7 1 0 -0.527996 -0.894321 -0.340179 8 1 0 -0.566433 0.848176 -0.348735 9 1 0 -0.970991 -0.031814 1.956029 10 1 0 1.927193 0.909091 -0.337811 11 1 0 1.969141 -0.840601 -0.323397 12 1 0 0.316345 0.062246 -2.593184 13 1 0 2.226674 -0.069238 -4.053958 14 1 0 3.351980 -0.127842 -2.618859 15 1 0 2.069048 0.071426 1.923319 16 1 0 0.960832 0.043033 3.366533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512747 0.000000 3 C 1.539282 2.576708 0.000000 4 C 2.535429 3.910446 1.520637 0.000000 5 C 3.791615 5.067862 2.513549 1.316233 0.000000 6 C 2.531786 1.316820 2.976244 4.482128 5.438351 7 H 1.087778 2.124518 2.154679 2.748512 3.991632 8 H 1.088010 2.124027 2.154770 2.751103 4.032919 9 H 2.188174 1.076932 3.529014 4.720189 5.951275 10 H 2.155551 2.815195 1.085209 2.141406 2.853723 11 H 2.155776 2.812696 1.084937 2.142287 2.798504 12 H 2.610989 4.116207 2.215892 1.076699 2.068941 13 H 4.621134 5.990921 3.495309 2.090686 1.073529 14 H 4.249412 5.314721 2.771250 2.095419 1.075334 15 H 2.822603 2.101915 2.669211 4.171341 4.919725 16 H 3.501234 2.085727 4.049752 5.554961 6.502946 6 7 8 9 10 6 C 0.000000 7 H 3.219875 0.000000 8 H 3.212107 1.742941 0.000000 9 H 2.065062 2.492536 2.499998 0.000000 10 H 2.906433 3.046350 2.494394 3.813984 0.000000 11 H 2.909488 2.497771 3.046596 3.807138 1.750254 12 H 4.948020 2.589201 2.536638 4.728786 2.898048 13 H 6.458280 4.696927 4.729880 6.807820 3.854422 14 H 5.425521 4.564437 4.632497 6.294990 2.882434 15 H 1.072764 3.577811 3.565296 3.041968 2.415474 16 H 1.073612 4.103042 4.096829 2.393128 3.925057 11 12 13 14 15 11 H 0.000000 12 H 2.949373 0.000000 13 H 3.818169 2.408424 0.000000 14 H 2.772979 3.041689 1.824625 0.000000 15 H 2.426831 4.844672 5.981010 4.724088 0.000000 16 H 3.925950 5.994494 7.528523 6.447612 1.819839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.637889 0.871543 -0.011403 2 6 0 -2.074332 0.397296 -0.022631 3 6 0 0.420428 -0.245609 0.025074 4 6 0 1.834830 0.312749 0.031165 5 6 0 2.927403 -0.418686 -0.030137 6 6 0 -2.493633 -0.850594 0.008511 7 1 0 -0.471837 1.487933 -0.892171 8 1 0 -0.497195 1.520756 0.850277 9 1 0 -2.802209 1.190152 -0.059448 10 1 0 0.268809 -0.852307 0.911982 11 1 0 0.289785 -0.890266 -0.837735 12 1 0 1.920112 1.384247 0.093625 13 1 0 3.904994 0.024756 -0.018335 14 1 0 2.892905 -1.491509 -0.094979 15 1 0 -1.824980 -1.688669 0.045345 16 1 0 -3.541226 -1.085287 -0.002032 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8676249 1.5236538 1.3733276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4079925277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687384645 A.U. after 10 cycles Convg = 0.3904D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132810 -0.000105813 -0.000025621 2 6 0.000153640 0.000040960 0.000140402 3 6 0.000000246 -0.000181109 0.000077684 4 6 0.000134607 -0.000020368 -0.000051095 5 6 -0.000214036 -0.000239613 -0.000048599 6 6 -0.000190244 -0.000057376 -0.000048191 7 1 0.000066589 0.000015291 0.000009752 8 1 0.000045900 -0.000078692 0.000018234 9 1 0.000196364 0.000045072 0.000040877 10 1 -0.000223348 0.000086265 -0.000004121 11 1 0.000093210 0.000222901 -0.000064235 12 1 0.000213146 0.000287108 -0.000118971 13 1 -0.000024259 0.000031152 0.000191133 14 1 -0.000171152 -0.000038610 0.000050585 15 1 -0.000190378 0.000000791 -0.000002602 16 1 -0.000023093 -0.000007958 -0.000165232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287108 RMS 0.000123740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000454558 RMS 0.000121919 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.83D+00 RLast= 6.45D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00030 0.00292 0.00669 0.01573 0.01580 Eigenvalues --- 0.02867 0.02873 0.02876 0.02882 0.03805 Eigenvalues --- 0.04165 0.05401 0.05796 0.09609 0.10401 Eigenvalues --- 0.12767 0.13112 0.15969 0.15999 0.16000 Eigenvalues --- 0.16000 0.16120 0.16330 0.21846 0.21990 Eigenvalues --- 0.22008 0.22713 0.28805 0.31269 0.31680 Eigenvalues --- 0.31917 0.31953 0.31968 0.32620 0.33206 Eigenvalues --- 0.33400 0.33561 0.33645 0.33857 0.55001 Eigenvalues --- 0.57270 0.998171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.65279745D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08843314 RMS(Int)= 0.00524437 Iteration 2 RMS(Cart)= 0.00741376 RMS(Int)= 0.00003455 Iteration 3 RMS(Cart)= 0.00003375 RMS(Int)= 0.00002065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85868 -0.00003 0.00317 0.00669 0.00986 2.86854 R2 2.90882 -0.00018 0.00242 0.00648 0.00890 2.91772 R3 2.05560 -0.00005 0.00159 0.00227 0.00387 2.05947 R4 2.05604 -0.00009 0.00146 0.00180 0.00326 2.05930 R5 2.48843 -0.00045 -0.00262 -0.00405 -0.00667 2.48176 R6 2.03511 -0.00016 0.00184 0.00298 0.00482 2.03993 R7 2.87359 -0.00002 0.00229 0.00383 0.00612 2.87970 R8 2.05075 -0.00004 0.00204 0.00343 0.00547 2.05621 R9 2.05023 -0.00015 0.00173 0.00219 0.00392 2.05416 R10 2.48732 -0.00043 -0.00291 -0.00485 -0.00777 2.47955 R11 2.03467 -0.00014 0.00153 0.00263 0.00416 2.03883 R12 2.02868 -0.00019 0.00299 0.00513 0.00811 2.03679 R13 2.03209 -0.00014 0.00155 0.00269 0.00424 2.03633 R14 2.02723 -0.00018 0.00180 0.00311 0.00491 2.03214 R15 2.02883 -0.00016 0.00250 0.00424 0.00674 2.03557 A1 2.01032 0.00003 0.00071 0.00072 0.00142 2.01174 A2 1.89293 0.00000 -0.00077 -0.00133 -0.00210 1.89082 A3 1.89203 0.00000 -0.00118 -0.00241 -0.00360 1.88843 A4 1.90232 -0.00002 -0.00264 -0.00451 -0.00715 1.89518 A5 1.90221 -0.00002 -0.00192 -0.00330 -0.00522 1.89699 A6 1.85813 0.00002 0.00635 0.01190 0.01826 1.87640 A7 2.21339 -0.00001 -0.00140 -0.00266 -0.00407 2.20932 A8 1.99461 0.00012 -0.00010 -0.00140 -0.00150 1.99311 A9 2.07519 -0.00012 0.00150 0.00406 0.00557 2.08075 A10 1.95316 0.00006 -0.00313 -0.00694 -0.01010 1.94306 A11 1.90610 -0.00003 -0.00325 -0.00561 -0.00886 1.89724 A12 1.90668 -0.00001 -0.00124 -0.00070 -0.00192 1.90476 A13 1.90918 -0.00002 0.00227 0.00354 0.00572 1.91489 A14 1.91067 -0.00002 0.00161 0.00251 0.00408 1.91474 A15 1.87647 0.00002 0.00402 0.00778 0.01176 1.88823 A16 2.17469 -0.00005 0.00168 0.00364 0.00530 2.17999 A17 2.02564 0.00021 -0.00275 -0.00686 -0.00963 2.01600 A18 2.08286 -0.00016 0.00107 0.00320 0.00424 2.08710 A19 2.12450 0.00001 0.00150 0.00341 0.00491 2.12940 A20 2.13009 -0.00011 0.00183 0.00441 0.00624 2.13633 A21 2.02860 0.00010 -0.00332 -0.00782 -0.01115 2.01746 A22 2.14442 -0.00007 0.00004 0.00045 0.00049 2.14491 A23 2.11487 -0.00001 0.00146 0.00359 0.00505 2.11992 A24 2.02389 0.00007 -0.00150 -0.00404 -0.00554 2.01836 D1 0.01241 -0.00003 -0.01761 -0.04188 -0.05948 -0.04707 D2 -3.13013 -0.00002 -0.01697 -0.03945 -0.05642 3.09663 D3 2.14902 -0.00004 -0.02115 -0.04828 -0.06942 2.07960 D4 -0.99351 -0.00003 -0.02051 -0.04585 -0.06636 -1.05988 D5 -2.12337 -0.00002 -0.01469 -0.03622 -0.05091 -2.17428 D6 1.01728 -0.00001 -0.01405 -0.03379 -0.04785 0.96943 D7 3.13932 0.00001 0.00493 0.00818 0.01309 -3.13077 D8 -1.02735 0.00000 0.00353 0.00428 0.00784 -1.01951 D9 1.02053 0.00000 0.00580 0.01003 0.01582 1.03635 D10 1.00775 0.00000 0.00747 0.01288 0.02033 1.02808 D11 3.12426 0.00000 0.00607 0.00899 0.01509 3.13935 D12 -1.11104 -0.00001 0.00834 0.01474 0.02306 -1.08798 D13 -1.01356 0.00001 0.00240 0.00299 0.00538 -1.00818 D14 1.10296 0.00000 0.00100 -0.00091 0.00013 1.10309 D15 -3.13235 0.00000 0.00327 0.00484 0.00810 -3.12424 D16 -0.00138 0.00001 0.00194 0.00462 0.00656 0.00518 D17 3.14040 0.00001 0.00164 0.00389 0.00554 -3.13724 D18 3.14120 0.00000 0.00128 0.00209 0.00337 -3.13862 D19 -0.00021 0.00000 0.00098 0.00137 0.00235 0.00214 D20 -3.05828 0.00019 0.04590 0.15288 0.19878 -2.85950 D21 0.08659 0.00019 0.04996 0.16047 0.21041 0.29700 D22 1.11017 0.00020 0.05049 0.16208 0.21263 1.32280 D23 -2.02814 0.00021 0.05455 0.16968 0.22425 -1.80389 D24 -0.94179 0.00020 0.04338 0.14915 0.19251 -0.74928 D25 2.20308 0.00021 0.04744 0.15675 0.20414 2.40722 D26 -3.13686 0.00003 0.00380 0.00933 0.01316 -3.12370 D27 0.00500 0.00005 0.00361 0.01050 0.01413 0.01913 D28 0.00135 0.00002 -0.00039 0.00148 0.00107 0.00242 D29 -3.13997 0.00004 -0.00058 0.00265 0.00204 -3.13793 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.404686 0.001800 NO RMS Displacement 0.091905 0.001200 NO Predicted change in Energy=-2.089996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016809 -0.038103 -0.005883 2 6 0 0.005726 -0.024132 1.511977 3 6 0 1.411850 0.085687 -0.655842 4 6 0 1.317441 0.077264 -2.176764 5 6 0 2.324921 -0.134076 -2.990390 6 6 0 1.053407 0.031627 2.301905 7 1 0 -0.442538 -0.966915 -0.343562 8 1 0 -0.606765 0.783137 -0.358362 9 1 0 -0.980985 -0.067479 1.947648 10 1 0 1.871353 1.013688 -0.321724 11 1 0 2.034740 -0.740512 -0.322673 12 1 0 0.337806 0.276397 -2.582584 13 1 0 2.208079 -0.113506 -4.061663 14 1 0 3.320980 -0.340253 -2.634676 15 1 0 2.061970 0.079202 1.931846 16 1 0 0.949693 0.033079 3.374078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517964 0.000000 3 C 1.543992 2.586248 0.000000 4 C 2.533314 3.916336 1.523873 0.000000 5 C 3.774106 5.065773 2.516369 1.312124 0.000000 6 C 2.530866 1.313290 2.979877 4.486678 5.445420 7 H 1.089825 2.129038 2.155051 2.747447 3.918948 8 H 1.089734 2.127204 2.156325 2.739966 4.045199 9 H 2.193795 1.079484 3.539389 4.723821 5.942867 10 H 2.155309 2.814266 1.088101 2.150555 2.940215 11 H 2.160042 2.827726 1.087013 2.149635 2.751124 12 H 2.615595 4.118983 2.214108 1.078901 2.069643 13 H 4.610500 5.993647 3.503324 2.093436 1.077822 14 H 4.233131 5.318418 2.782443 2.097182 1.077578 15 H 2.819794 2.101215 2.668113 4.175525 4.933867 16 H 3.507061 2.088485 4.056675 5.563186 6.513497 6 7 8 9 10 6 C 0.000000 7 H 3.198974 0.000000 8 H 3.224587 1.757803 0.000000 9 H 2.067382 2.519633 2.486216 0.000000 10 H 2.918375 3.045876 2.489090 3.801947 0.000000 11 H 2.906479 2.487691 3.049644 3.834309 1.761793 12 H 4.942694 2.677308 2.469041 4.730799 2.829638 13 H 6.469106 4.645251 4.737273 6.803239 3.920599 14 H 5.445183 4.450391 4.676622 6.291184 3.047018 15 H 1.075363 3.541808 3.586464 3.046529 2.447075 16 H 1.077178 4.093793 4.112938 2.402568 3.933193 11 12 13 14 15 11 H 0.000000 12 H 3.003479 0.000000 13 H 3.795159 2.416118 0.000000 14 H 2.675814 3.046686 1.823802 0.000000 15 H 2.399068 4.836497 5.998386 4.755436 0.000000 16 H 3.929597 5.992948 7.542895 6.470510 1.821900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.628758 0.863385 -0.055326 2 6 0 -2.075273 0.403163 -0.052587 3 6 0 0.420280 -0.259467 0.095119 4 6 0 1.836926 0.302052 0.096290 5 6 0 2.925315 -0.405870 -0.093246 6 6 0 -2.501946 -0.837104 0.013888 7 1 0 -0.439243 1.393004 -0.988764 8 1 0 -0.496760 1.575917 0.758550 9 1 0 -2.794921 1.205375 -0.114619 10 1 0 0.234210 -0.788140 1.027775 11 1 0 0.306486 -0.965421 -0.723585 12 1 0 1.916550 1.361698 0.282941 13 1 0 3.907214 0.037831 -0.066715 14 1 0 2.898498 -1.465671 -0.286318 15 1 0 -1.837943 -1.680391 0.080013 16 1 0 -3.553359 -1.071153 0.005899 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9056297 1.5188744 1.3744249 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2290787446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687681579 A.U. after 12 cycles Convg = 0.7720D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315117 -0.000511821 0.001446114 2 6 -0.004189198 -0.000265069 -0.004551154 3 6 -0.001813734 -0.000965932 0.000335394 4 6 -0.004662388 0.001917716 0.005387657 5 6 0.005823036 -0.002185206 -0.006277189 6 6 0.005116721 0.000473281 0.005039759 7 1 -0.000818008 0.002495365 0.000021783 8 1 -0.000024474 -0.002392038 -0.000003342 9 1 0.002066776 -0.000176909 -0.000557013 10 1 -0.000149600 -0.001746770 -0.001185115 11 1 0.000225521 0.002615944 -0.000954327 12 1 0.001936931 0.000413020 -0.000028171 13 1 -0.000546181 0.000112945 0.003261661 14 1 -0.002017010 0.000349901 0.000404810 15 1 -0.002008025 -0.000199894 0.000416939 16 1 -0.000255486 0.000065466 -0.002757806 ------------------------------------------------------------------- Cartesian Forces: Max 0.006277189 RMS 0.002465368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004399265 RMS 0.001321566 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 1.42D+00 RLast= 5.32D-01 DXMaxT set to 6.00D-01 Eigenvalues --- -1.81366 0.00001 0.00291 0.00705 0.01578 Eigenvalues --- 0.01592 0.02872 0.02876 0.02882 0.02886 Eigenvalues --- 0.03841 0.04254 0.05450 0.06124 0.09574 Eigenvalues --- 0.10807 0.12729 0.13096 0.15989 0.15998 Eigenvalues --- 0.16000 0.16008 0.16157 0.16534 0.21856 Eigenvalues --- 0.22001 0.22016 0.23177 0.28842 0.31279 Eigenvalues --- 0.31835 0.31925 0.31960 0.32026 0.32865 Eigenvalues --- 0.33208 0.33406 0.33561 0.33647 0.33884 Eigenvalues --- 0.56716 0.584141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.81372065D+00. Skip linear search -- no minimum in search direction. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.14356220 RMS(Int)= 0.00725404 Iteration 2 RMS(Cart)= 0.00723286 RMS(Int)= 0.00076684 Iteration 3 RMS(Cart)= 0.00006545 RMS(Int)= 0.00076652 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00076652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86854 -0.00242 0.00000 -0.13489 -0.13489 2.73365 R2 2.91772 -0.00144 0.00000 -0.07142 -0.07142 2.84631 R3 2.05947 -0.00179 0.00000 -0.09814 -0.09814 1.96133 R4 2.05930 -0.00179 0.00000 -0.09513 -0.09513 1.96417 R5 2.48176 0.00391 0.00000 0.22307 0.22307 2.70483 R6 2.03993 -0.00211 0.00000 -0.10817 -0.10817 1.93176 R7 2.87970 -0.00278 0.00000 -0.15665 -0.15665 2.72305 R8 2.05621 -0.00192 0.00000 -0.10592 -0.10592 1.95029 R9 2.05416 -0.00215 0.00000 -0.11213 -0.11213 1.94202 R10 2.47955 0.00440 0.00000 0.24626 0.24626 2.72582 R11 2.03883 -0.00167 0.00000 -0.08548 -0.08548 1.95335 R12 2.03679 -0.00318 0.00000 -0.16661 -0.16661 1.87018 R13 2.03633 -0.00180 0.00000 -0.09214 -0.09214 1.94418 R14 2.03214 -0.00204 0.00000 -0.10295 -0.10295 1.92919 R15 2.03557 -0.00272 0.00000 -0.14243 -0.14243 1.89314 A1 2.01174 -0.00132 0.00000 -0.07891 -0.07774 1.93400 A2 1.89082 0.00036 0.00000 0.02115 0.02236 1.91318 A3 1.88843 0.00046 0.00000 0.02744 0.02842 1.91685 A4 1.89518 0.00095 0.00000 0.05938 0.05953 1.95470 A5 1.89699 0.00075 0.00000 0.04752 0.04766 1.94465 A6 1.87640 -0.00125 0.00000 -0.07973 -0.08052 1.79588 A7 2.20932 0.00079 0.00000 0.04739 0.04739 2.25671 A8 1.99311 -0.00007 0.00000 -0.01205 -0.01205 1.98105 A9 2.08075 -0.00072 0.00000 -0.03533 -0.03533 2.04542 A10 1.94306 0.00113 0.00000 0.06417 0.06381 2.00687 A11 1.89724 0.00068 0.00000 0.04611 0.04697 1.94421 A12 1.90476 0.00029 0.00000 0.02014 0.02069 1.92545 A13 1.91489 -0.00100 0.00000 -0.06042 -0.06276 1.85213 A14 1.91474 -0.00065 0.00000 -0.03884 -0.04062 1.87412 A15 1.88823 -0.00047 0.00000 -0.03279 -0.03540 1.85283 A16 2.17999 -0.00087 0.00000 -0.04860 -0.04861 2.13138 A17 2.01600 0.00114 0.00000 0.05479 0.05478 2.07078 A18 2.08710 -0.00027 0.00000 -0.00608 -0.00609 2.08101 A19 2.12940 -0.00052 0.00000 -0.03256 -0.03256 2.09684 A20 2.13633 -0.00082 0.00000 -0.04240 -0.04240 2.09393 A21 2.01746 0.00134 0.00000 0.07495 0.07495 2.09241 A22 2.14491 -0.00006 0.00000 0.00087 0.00087 2.14577 A23 2.11992 -0.00050 0.00000 -0.02998 -0.02998 2.08994 A24 2.01836 0.00055 0.00000 0.02911 0.02911 2.04747 D1 -0.04707 0.00005 0.00000 0.00622 0.00615 -0.04093 D2 3.09663 0.00005 0.00000 0.00564 0.00556 3.10220 D3 2.07960 0.00065 0.00000 0.04559 0.04567 2.12527 D4 -1.05988 0.00065 0.00000 0.04501 0.04508 -1.01479 D5 -2.17428 -0.00038 0.00000 -0.02263 -0.02262 -2.19691 D6 0.96943 -0.00038 0.00000 -0.02321 -0.02321 0.94622 D7 -3.13077 0.00005 0.00000 0.00286 0.00250 -3.12827 D8 -1.01951 -0.00003 0.00000 -0.00158 -0.00098 -1.02049 D9 1.03635 -0.00005 0.00000 -0.00323 -0.00373 1.03262 D10 1.02808 -0.00023 0.00000 -0.01575 -0.01546 1.01262 D11 3.13935 -0.00031 0.00000 -0.02018 -0.01895 3.12040 D12 -1.08798 -0.00033 0.00000 -0.02183 -0.02170 -1.10968 D13 -1.00818 0.00033 0.00000 0.02055 0.01982 -0.98836 D14 1.10309 0.00024 0.00000 0.01612 0.01633 1.11942 D15 -3.12424 0.00022 0.00000 0.01447 0.01358 -3.11066 D16 0.00518 -0.00009 0.00000 -0.00656 -0.00656 -0.00138 D17 -3.13724 -0.00008 0.00000 -0.00612 -0.00612 3.13983 D18 -3.13862 -0.00009 0.00000 -0.00592 -0.00592 3.13864 D19 0.00214 -0.00008 0.00000 -0.00548 -0.00548 -0.00334 D20 -2.85950 0.00076 0.00000 0.03495 0.03464 -2.82486 D21 0.29700 0.00064 0.00000 0.02657 0.02615 0.32315 D22 1.32280 -0.00016 0.00000 -0.02409 -0.02195 1.30085 D23 -1.80389 -0.00027 0.00000 -0.03247 -0.03043 -1.83432 D24 -0.74928 0.00142 0.00000 0.07602 0.07434 -0.67494 D25 2.40722 0.00130 0.00000 0.06764 0.06586 2.47308 D26 -3.12370 -0.00008 0.00000 -0.00713 -0.00706 -3.13076 D27 0.01913 -0.00001 0.00000 -0.00404 -0.00396 0.01517 D28 0.00242 0.00006 0.00000 0.00203 0.00195 0.00437 D29 -3.13793 0.00013 0.00000 0.00512 0.00505 -3.13288 Item Value Threshold Converged? Maximum Force 0.004399 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.390070 0.001800 NO RMS Displacement 0.144195 0.001200 NO Predicted change in Energy=-3.328961D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086861 -0.043603 -0.020756 2 6 0 0.033203 -0.035941 1.420817 3 6 0 1.265000 0.091479 -0.671035 4 6 0 1.248108 0.111465 -2.111775 5 6 0 2.430109 -0.149376 -2.896292 6 6 0 1.210421 0.032169 2.232139 7 1 0 -0.580176 -0.904673 -0.324763 8 1 0 -0.731649 0.712779 -0.324849 9 1 0 -0.865503 -0.088793 1.905081 10 1 0 1.738630 0.960332 -0.377950 11 1 0 1.878812 -0.680380 -0.381923 12 1 0 0.359255 0.325596 -2.594021 13 1 0 2.387287 -0.119035 -3.884557 14 1 0 3.319031 -0.371254 -2.428260 15 1 0 2.151935 0.084912 1.841022 16 1 0 1.126884 0.029430 3.230454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446585 0.000000 3 C 1.506200 2.430927 0.000000 4 C 2.485668 3.738573 1.440977 0.000000 5 C 3.822961 4.939176 2.523343 1.442439 0.000000 6 C 2.600811 1.431336 2.904292 4.344800 5.274599 7 H 1.037893 2.044011 2.125300 2.751103 4.030514 8 H 1.039393 2.047665 2.119544 2.733883 4.165614 9 H 2.077782 1.022241 3.347823 4.543411 5.823909 10 H 2.113738 2.671442 1.032051 1.991817 2.837541 11 H 2.097569 2.659219 1.027675 2.004293 2.628296 12 H 2.637616 4.044249 2.138472 1.033670 2.146019 13 H 4.588687 5.804792 3.410361 2.119815 0.989657 14 H 4.183722 5.071932 2.742445 2.149861 1.028818 15 H 2.914609 2.163378 2.664043 4.054899 4.751254 16 H 3.471150 2.115466 3.904426 5.344233 6.266369 6 7 8 9 10 6 C 0.000000 7 H 3.259088 0.000000 8 H 3.282233 1.624529 0.000000 9 H 2.105007 2.391502 2.373400 0.000000 10 H 2.820116 2.976228 2.483220 3.618619 0.000000 11 H 2.790662 2.469857 2.959502 3.620998 1.646694 12 H 4.909420 2.746930 2.547376 4.681205 2.686361 13 H 6.230717 4.700552 4.805329 6.640893 3.725866 14 H 5.131111 4.462404 4.691212 6.030585 2.911110 15 H 1.020884 3.624132 3.660638 3.023113 2.420954 16 H 1.001808 4.052921 4.069557 2.395870 3.776426 11 12 13 14 15 11 H 0.000000 12 H 2.866080 0.000000 13 H 3.583587 2.444604 0.000000 14 H 2.521366 3.045218 1.747158 0.000000 15 H 2.366803 4.789701 5.734042 4.449379 0.000000 16 H 3.757459 5.882302 7.227311 6.081702 1.727521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.655190 -0.957594 -0.069729 2 6 0 1.984840 -0.387852 -0.063901 3 6 0 -0.387759 0.116050 0.098155 4 6 0 -1.748958 -0.356148 0.122315 5 6 0 -2.869584 0.522085 -0.109061 6 6 0 2.382960 0.983898 0.028424 7 1 0 0.513990 -1.503898 -0.940841 8 1 0 0.578311 -1.680901 0.672735 9 1 0 2.727856 -1.085923 -0.138735 10 1 0 -0.250618 0.640068 0.976634 11 1 0 -0.315457 0.805557 -0.660440 12 1 0 -1.923203 -1.356120 0.317679 13 1 0 -3.793242 0.168219 -0.076573 14 1 0 -2.708925 1.517787 -0.312123 15 1 0 1.714770 1.752039 0.103828 16 1 0 3.356388 1.220534 0.020622 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2931318 1.6321469 1.4371226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3032949041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.622739810 A.U. after 13 cycles Convg = 0.9444D-08 -V/T = 1.9989 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035456908 0.005990524 -0.002781100 2 6 0.114333317 0.006733383 0.083274942 3 6 -0.021933881 -0.001949798 -0.007170387 4 6 0.122085765 -0.031729035 -0.094880519 5 6 -0.129520041 0.026957180 0.120495618 6 6 -0.122157482 -0.007022646 -0.110315433 7 1 -0.012194167 -0.039308899 -0.012258790 8 1 -0.019603665 0.035262752 -0.010358048 9 1 -0.038513588 -0.002397438 0.029375574 10 1 0.013426135 0.039561871 0.022461599 11 1 0.025109057 -0.036559028 0.019701751 12 1 -0.027887745 0.008256911 -0.020295851 13 1 -0.002330704 0.003005107 -0.079467336 14 1 0.032783404 -0.008652702 0.017096410 15 1 0.039564628 0.002395036 -0.020075455 16 1 -0.008617941 -0.000543217 0.065197026 ------------------------------------------------------------------- Cartesian Forces: Max 0.129520041 RMS 0.052406811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116646786 RMS 0.029489687 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 6 5 Trust test=-1.95D-01 RLast= 6.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00001 0.00291 0.00703 0.01558 0.01563 Eigenvalues --- 0.02872 0.02876 0.02881 0.02884 0.03802 Eigenvalues --- 0.04047 0.05185 0.05743 0.09401 0.10933 Eigenvalues --- 0.12766 0.13127 0.15253 0.15997 0.16000 Eigenvalues --- 0.16002 0.16036 0.16179 0.21637 0.21959 Eigenvalues --- 0.21980 0.22218 0.28734 0.31207 0.31783 Eigenvalues --- 0.31924 0.31952 0.31999 0.32446 0.33199 Eigenvalues --- 0.33401 0.33559 0.33640 0.33882 0.45911 Eigenvalues --- 0.56877 0.612311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15409380D-03. Quartic linear search produced a step of -0.95546. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.14700954 RMS(Int)= 0.00833662 Iteration 2 RMS(Cart)= 0.01370247 RMS(Int)= 0.00006184 Iteration 3 RMS(Cart)= 0.00005645 RMS(Int)= 0.00004308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73365 0.04601 0.12888 0.00183 0.13070 2.86435 R2 2.84631 0.01995 0.06824 0.00266 0.07090 2.91720 R3 1.96133 0.04200 0.09377 -0.00010 0.09367 2.05500 R4 1.96417 0.04085 0.09089 -0.00041 0.09048 2.05465 R5 2.70483 -0.11222 -0.21314 0.00223 -0.21091 2.49392 R6 1.93176 0.04790 0.10336 0.00009 0.10344 2.03520 R7 2.72305 0.05707 0.14967 -0.00076 0.14892 2.87197 R8 1.95029 0.04585 0.10120 0.00066 0.10187 2.05216 R9 1.94202 0.04800 0.10714 -0.00051 0.10663 2.04866 R10 2.72582 -0.11665 -0.23529 0.00246 -0.23284 2.49298 R11 1.95335 0.03516 0.08167 0.00016 0.08182 2.03518 R12 1.87018 0.07955 0.15919 0.00075 0.15994 2.03012 R13 1.94418 0.03797 0.08804 0.00001 0.08805 2.03224 R14 1.92919 0.04430 0.09837 0.00016 0.09852 2.02771 R15 1.89314 0.06569 0.13609 0.00045 0.13653 2.02968 A1 1.93400 0.02520 0.07427 -0.00070 0.07356 2.00756 A2 1.91318 -0.00687 -0.02136 -0.00042 -0.02181 1.89138 A3 1.91685 -0.00826 -0.02716 -0.00111 -0.02828 1.88857 A4 1.95470 -0.01135 -0.05687 -0.00217 -0.05902 1.89568 A5 1.94465 -0.00916 -0.04554 -0.00145 -0.04696 1.89770 A6 1.79588 0.00852 0.07693 0.00625 0.08325 1.87912 A7 2.25671 -0.00868 -0.04527 -0.00076 -0.04603 2.21068 A8 1.98105 0.01167 0.01152 -0.00008 0.01143 1.99249 A9 2.04542 -0.00299 0.03376 0.00084 0.03459 2.08002 A10 2.00687 -0.00554 -0.06097 -0.00280 -0.06383 1.94304 A11 1.94421 -0.00709 -0.04488 -0.00341 -0.04829 1.89591 A12 1.92545 -0.00283 -0.01977 -0.00019 -0.01992 1.90553 A13 1.85213 0.00921 0.05997 0.00129 0.06104 1.91317 A14 1.87412 0.00607 0.03881 0.00126 0.04001 1.91414 A15 1.85283 0.00143 0.03382 0.00461 0.03839 1.89122 A16 2.13138 0.00767 0.04644 0.00116 0.04759 2.17897 A17 2.07078 0.00048 -0.05234 -0.00220 -0.05456 2.01623 A18 2.08101 -0.00815 0.00582 0.00101 0.00682 2.08782 A19 2.09684 0.00107 0.03111 0.00131 0.03242 2.12926 A20 2.09393 -0.00035 0.04051 0.00116 0.04167 2.13560 A21 2.09241 -0.00072 -0.07161 -0.00247 -0.07409 2.01832 A22 2.14577 -0.00232 -0.00083 -0.00006 -0.00088 2.14489 A23 2.08994 -0.00184 0.02864 0.00122 0.02986 2.11980 A24 2.04747 0.00416 -0.02781 -0.00116 -0.02898 2.01849 D1 -0.04093 0.00071 -0.00587 -0.02778 -0.03365 -0.07458 D2 3.10220 0.00076 -0.00531 -0.02604 -0.03136 3.07083 D3 2.12527 -0.00119 -0.04364 -0.03132 -0.07495 2.05032 D4 -1.01479 -0.00115 -0.04308 -0.02957 -0.07266 -1.08745 D5 -2.19691 0.00084 0.02162 -0.02470 -0.00307 -2.19998 D6 0.94622 0.00089 0.02218 -0.02295 -0.00078 0.94544 D7 -3.12827 -0.00011 -0.00239 0.00586 0.00342 -3.12485 D8 -1.02049 0.00253 0.00094 0.00287 0.00389 -1.01660 D9 1.03262 -0.00192 0.00357 0.00636 0.00991 1.04253 D10 1.01262 -0.00142 0.01477 0.00845 0.02314 1.03577 D11 3.12040 0.00122 0.01810 0.00546 0.02361 -3.13917 D12 -1.10968 -0.00322 0.02073 0.00895 0.02963 -1.08004 D13 -0.98836 0.00072 -0.01894 0.00292 -0.01604 -1.00440 D14 1.11942 0.00336 -0.01561 -0.00006 -0.01558 1.10384 D15 -3.11066 -0.00108 -0.01298 0.00342 -0.00955 -3.12021 D16 -0.00138 0.00017 0.00627 0.00320 0.00947 0.00810 D17 3.13983 0.00017 0.00584 0.00267 0.00852 -3.13484 D18 3.13864 0.00013 0.00566 0.00141 0.00706 -3.13749 D19 -0.00334 0.00013 0.00524 0.00087 0.00611 0.00276 D20 -2.82486 -0.00043 -0.03309 0.11476 0.08169 -2.74317 D21 0.32315 0.00001 -0.02499 0.12044 0.09539 0.41855 D22 1.30085 0.00539 0.02097 0.12000 0.14108 1.44193 D23 -1.83432 0.00583 0.02907 0.12568 0.15479 -1.67954 D24 -0.67494 -0.00324 -0.07103 0.11358 0.04254 -0.63240 D25 2.47308 -0.00280 -0.06292 0.11926 0.05625 2.52932 D26 -3.13076 0.00086 0.00674 0.00711 0.01391 -3.11685 D27 0.01517 0.00060 0.00379 0.00802 0.01186 0.02703 D28 0.00437 0.00044 -0.00187 0.00139 -0.00052 0.00385 D29 -3.13288 0.00018 -0.00482 0.00230 -0.00257 -3.13546 Item Value Threshold Converged? Maximum Force 0.116647 0.000450 NO RMS Force 0.029490 0.000300 NO Maximum Displacement 0.369928 0.001800 NO RMS Displacement 0.145816 0.001200 NO Predicted change in Energy=-3.827032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018165 -0.055690 -0.010242 2 6 0 0.007208 -0.040165 1.505391 3 6 0 1.409115 0.124584 -0.655084 4 6 0 1.319895 0.119457 -2.172236 5 6 0 2.316958 -0.173328 -2.984950 6 6 0 1.058257 0.030838 2.300331 7 1 0 -0.400285 -1.001494 -0.346285 8 1 0 -0.635678 0.738237 -0.362848 9 1 0 -0.976625 -0.097815 1.939715 10 1 0 1.828240 1.067880 -0.317702 11 1 0 2.061128 -0.676225 -0.325139 12 1 0 0.363327 0.397222 -2.581732 13 1 0 2.208823 -0.140965 -4.053297 14 1 0 3.288200 -0.461303 -2.624018 15 1 0 2.064147 0.094052 1.932147 16 1 0 0.953612 0.029821 3.369279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515751 0.000000 3 C 1.543717 2.580724 0.000000 4 C 2.529703 3.908140 1.519781 0.000000 5 C 3.761273 5.051320 2.518175 1.319227 0.000000 6 C 2.535355 1.319726 2.977645 4.481089 5.436930 7 H 1.087461 2.125772 2.153448 2.747662 3.877089 8 H 1.087273 2.123565 2.154797 2.735148 4.052706 9 H 2.189455 1.076981 3.531883 4.714801 5.925007 10 H 2.152513 2.804922 1.085956 2.144112 2.982222 11 H 2.158221 2.823827 1.084102 2.143432 2.718997 12 H 2.633786 4.125857 2.209067 1.076969 2.074797 13 H 4.599191 5.979656 3.501129 2.096761 1.074293 14 H 4.205886 5.290962 2.784049 2.101337 1.075414 15 H 2.825126 2.105025 2.669038 4.171392 4.930846 16 H 3.507639 2.091568 4.051168 5.554330 6.502016 6 7 8 9 10 6 C 0.000000 7 H 3.193373 0.000000 8 H 3.234556 1.755663 0.000000 9 H 2.070589 2.524797 2.473262 0.000000 10 H 2.919320 3.041291 2.486281 3.784447 0.000000 11 H 2.898066 2.482902 3.045469 3.833023 1.759600 12 H 4.944867 2.745312 2.457183 4.741732 2.778773 13 H 6.459250 4.614098 4.741687 6.787131 3.944720 14 H 5.428081 4.368615 4.684934 6.256878 3.128734 15 H 1.073019 3.530566 3.601532 3.046828 2.462887 16 H 1.074058 4.086816 4.117823 2.405360 3.928915 11 12 13 14 15 11 H 0.000000 12 H 3.021097 0.000000 13 H 3.769281 2.420952 0.000000 14 H 2.614716 3.048564 1.819481 0.000000 15 H 2.385095 4.833198 5.991803 4.750301 0.000000 16 H 3.920946 5.991490 7.529898 6.450668 1.817351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.622757 0.863627 -0.078977 2 6 0 -2.067873 0.406364 -0.071687 3 6 0 0.417694 -0.256578 0.134712 4 6 0 1.833220 0.296615 0.135661 5 6 0 2.917317 -0.406144 -0.131218 6 6 0 -2.500446 -0.837238 0.017819 7 1 0 -0.421214 1.347411 -1.031817 8 1 0 -0.498435 1.609298 0.702484 9 1 0 -2.783897 1.206743 -0.152874 10 1 0 0.215115 -0.741464 1.085053 11 1 0 0.314441 -0.993641 -0.653548 12 1 0 1.924267 1.337958 0.394846 13 1 0 3.899700 0.027169 -0.095565 14 1 0 2.877109 -1.446641 -0.400037 15 1 0 -1.840588 -1.678909 0.104696 16 1 0 -3.549427 -1.067800 0.008902 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7909463 1.5232571 1.3809164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3042144344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688227541 A.U. after 13 cycles Convg = 0.3437D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003465057 -0.000247518 0.002070040 2 6 0.003494101 0.000155103 0.001117671 3 6 -0.003314795 -0.001467460 -0.000514230 4 6 0.003952706 0.000108737 -0.000955197 5 6 -0.002579775 -0.000566039 0.001255962 6 6 -0.002816086 0.000118746 -0.001706519 7 1 -0.001680275 0.001199589 -0.000635811 8 1 -0.000955435 -0.001303873 -0.000643003 9 1 0.000577943 -0.000352449 0.000532489 10 1 0.000536411 -0.000313657 -0.000436722 11 1 0.001493974 0.001484578 -0.000203410 12 1 0.000873008 0.000830937 -0.000782386 13 1 -0.001036954 0.000217723 0.000745686 14 1 -0.000738324 0.000233521 0.001110170 15 1 -0.000501620 -0.000171126 -0.000399568 16 1 -0.000769936 0.000073189 -0.000555173 ------------------------------------------------------------------- Cartesian Forces: Max 0.003952706 RMS 0.001440558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005183086 RMS 0.001080165 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 7 Trust test= 1.43D+00 RLast= 3.03D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00001 0.00291 0.00673 0.01578 0.01587 Eigenvalues --- 0.02872 0.02876 0.02878 0.02886 0.03870 Eigenvalues --- 0.04260 0.05440 0.05653 0.09257 0.09731 Eigenvalues --- 0.12647 0.13063 0.14586 0.15997 0.16000 Eigenvalues --- 0.16001 0.16031 0.16184 0.21478 0.21982 Eigenvalues --- 0.22004 0.22133 0.28715 0.30392 0.31360 Eigenvalues --- 0.31915 0.31935 0.31969 0.32315 0.33205 Eigenvalues --- 0.33412 0.33562 0.33655 0.33837 0.40263 Eigenvalues --- 0.57123 1.148641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.41538780D-03. Quartic linear search produced a step of 1.35492. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.08917561 RMS(Int)= 0.03997493 Iteration 2 RMS(Cart)= 0.06227202 RMS(Int)= 0.00197482 Iteration 3 RMS(Cart)= 0.00272330 RMS(Int)= 0.00000989 Iteration 4 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000946 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86435 -0.00101 -0.00567 0.00189 -0.00377 2.86058 R2 2.91720 -0.00076 -0.00070 0.00393 0.00323 2.92043 R3 2.05500 -0.00020 -0.00605 -0.00002 -0.00607 2.04893 R4 2.05465 -0.00017 -0.00630 -0.00032 -0.00662 2.04802 R5 2.49392 -0.00486 0.01648 -0.00150 0.01498 2.50890 R6 2.03520 -0.00029 -0.00641 0.00033 -0.00608 2.02912 R7 2.87197 -0.00140 -0.01048 -0.00298 -0.01346 2.85851 R8 2.05216 -0.00020 -0.00549 0.00107 -0.00443 2.04773 R9 2.04866 -0.00026 -0.00745 -0.00042 -0.00787 2.04079 R10 2.49298 -0.00518 0.01819 -0.00194 0.01625 2.50923 R11 2.03518 -0.00026 -0.00495 0.00060 -0.00435 2.03083 R12 2.03012 -0.00063 -0.00904 0.00032 -0.00871 2.02141 R13 2.03224 -0.00036 -0.00554 0.00024 -0.00530 2.02694 R14 2.02771 -0.00034 -0.00600 0.00047 -0.00553 2.02218 R15 2.02968 -0.00048 -0.00799 0.00033 -0.00766 2.02201 A1 2.00756 -0.00046 -0.00566 -0.00091 -0.00659 2.00097 A2 1.89138 0.00019 0.00075 -0.00016 0.00057 1.89195 A3 1.88857 0.00023 0.00019 -0.00125 -0.00108 1.88749 A4 1.89568 0.00067 0.00068 -0.00202 -0.00135 1.89433 A5 1.89770 0.00054 0.00096 -0.00107 -0.00013 1.89757 A6 1.87912 -0.00125 0.00369 0.00597 0.00966 1.88878 A7 2.21068 0.00043 0.00183 -0.00119 0.00064 2.21131 A8 1.99249 0.00050 -0.00084 0.00022 -0.00062 1.99187 A9 2.08002 -0.00094 -0.00100 0.00097 -0.00004 2.07998 A10 1.94304 0.00103 -0.00003 -0.00351 -0.00355 1.93949 A11 1.89591 0.00065 -0.00180 -0.00298 -0.00480 1.89111 A12 1.90553 0.00031 0.00105 0.00111 0.00216 1.90769 A13 1.91317 -0.00086 -0.00233 0.00016 -0.00220 1.91097 A14 1.91414 -0.00055 -0.00082 0.00054 -0.00028 1.91386 A15 1.89122 -0.00062 0.00406 0.00490 0.00896 1.90018 A16 2.17897 -0.00065 -0.00138 0.00139 -0.00002 2.17895 A17 2.01623 0.00127 0.00030 -0.00303 -0.00276 2.01347 A18 2.08782 -0.00062 0.00098 0.00156 0.00252 2.09034 A19 2.12926 -0.00064 -0.00020 0.00120 0.00100 2.13026 A20 2.13560 -0.00101 -0.00098 0.00110 0.00012 2.13572 A21 2.01832 0.00165 0.00117 -0.00230 -0.00113 2.01719 A22 2.14489 -0.00019 -0.00002 -0.00016 -0.00018 2.14471 A23 2.11980 -0.00073 -0.00016 0.00112 0.00096 2.12077 A24 2.01849 0.00092 0.00018 -0.00097 -0.00079 2.01770 D1 -0.07458 0.00013 -0.03727 -0.03170 -0.06897 -0.14355 D2 3.07083 0.00013 -0.03496 -0.02967 -0.06463 3.00621 D3 2.05032 0.00082 -0.03967 -0.03506 -0.07473 1.97559 D4 -1.08745 0.00082 -0.03736 -0.03303 -0.07039 -1.15784 D5 -2.19998 -0.00043 -0.03481 -0.02877 -0.06358 -2.26356 D6 0.94544 -0.00044 -0.03250 -0.02674 -0.05924 0.88620 D7 -3.12485 0.00007 0.00803 0.00810 0.01612 -3.10873 D8 -1.01660 0.00007 0.00393 0.00415 0.00809 -1.00851 D9 1.04253 -0.00012 0.00837 0.00894 0.01731 1.05984 D10 1.03577 -0.00036 0.01041 0.01045 0.02085 1.05662 D11 -3.13917 -0.00036 0.00632 0.00650 0.01282 -3.12635 D12 -1.08004 -0.00055 0.01075 0.01130 0.02205 -1.05800 D13 -1.00440 0.00046 0.00512 0.00505 0.01016 -0.99424 D14 1.10384 0.00047 0.00102 0.00109 0.00213 1.10597 D15 -3.12021 0.00027 0.00546 0.00589 0.01135 -3.10886 D16 0.00810 -0.00012 0.00395 0.00360 0.00756 0.01565 D17 -3.13484 -0.00011 0.00326 0.00286 0.00611 -3.12872 D18 -3.13749 -0.00011 0.00154 0.00148 0.00302 -3.13447 D19 0.00276 -0.00010 0.00084 0.00073 0.00157 0.00433 D20 -2.74317 0.00093 0.15761 0.16589 0.32351 -2.41966 D21 0.41855 0.00076 0.16469 0.17053 0.33521 0.75376 D22 1.44193 0.00003 0.16141 0.17176 0.33318 1.77510 D23 -1.67954 -0.00015 0.16849 0.17640 0.34488 -1.33466 D24 -0.63240 0.00163 0.15836 0.16536 0.32373 -0.30867 D25 2.52932 0.00145 0.16544 0.17000 0.33543 2.86475 D26 -3.11685 -0.00017 0.00929 0.00652 0.01582 -3.10104 D27 0.02703 -0.00011 0.01070 0.00779 0.01850 0.04553 D28 0.00385 0.00003 0.00193 0.00165 0.00358 0.00742 D29 -3.13546 0.00009 0.00335 0.00292 0.00626 -3.12920 Item Value Threshold Converged? Maximum Force 0.005183 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.622070 0.001800 NO RMS Displacement 0.148346 0.001200 NO Predicted change in Energy=-1.176354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040672 -0.100657 -0.026493 2 6 0 0.013674 -0.086004 1.486950 3 6 0 1.416094 0.228129 -0.649752 4 6 0 1.342031 0.236456 -2.160575 5 6 0 2.263057 -0.276080 -2.968126 6 6 0 1.058831 0.025078 2.298100 7 1 0 -0.264739 -1.084478 -0.364743 8 1 0 -0.684681 0.620870 -0.384005 9 1 0 -0.968543 -0.184909 1.909364 10 1 0 1.725525 1.205074 -0.297548 11 1 0 2.139433 -0.505314 -0.325546 12 1 0 0.480740 0.726408 -2.576553 13 1 0 2.182796 -0.213358 -4.032947 14 1 0 3.132834 -0.783297 -2.598385 15 1 0 2.062034 0.132874 1.941643 16 1 0 0.944728 0.014313 3.361947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513754 0.000000 3 C 1.545424 2.575064 0.000000 4 C 2.522199 3.895247 1.512660 0.000000 5 C 3.690931 4.994352 2.519212 1.327826 0.000000 6 C 2.540904 1.327652 2.976357 4.472658 5.410545 7 H 1.084247 2.122081 2.151596 2.748015 3.717642 8 H 1.083768 2.118453 2.153630 2.722414 4.021363 9 H 2.184755 1.073762 3.522239 4.699011 5.851620 10 H 2.148751 2.789578 1.083613 2.134517 3.100766 11 H 2.158235 2.824856 1.079939 2.133871 2.655383 12 H 2.716708 4.170158 2.199029 1.074668 2.082058 13 H 4.544565 5.932164 3.496963 2.101189 1.069682 14 H 4.079472 5.187035 2.786996 2.106787 1.072609 15 H 2.830901 2.109605 2.672385 4.166213 4.930871 16 H 3.508855 2.095839 4.044952 5.541250 6.472414 6 7 8 9 10 6 C 0.000000 7 H 3.173907 0.000000 8 H 3.253996 1.756398 0.000000 9 H 2.074959 2.544824 2.447325 0.000000 10 H 2.928184 3.034421 2.481503 3.749735 0.000000 11 H 2.886613 2.473259 3.040942 3.841484 1.759980 12 H 4.958659 2.954175 2.485279 4.801497 2.640545 13 H 6.434463 4.494997 4.715203 6.726278 4.021723 14 H 5.378710 4.077176 4.631261 6.123656 3.350819 15 H 1.070092 3.495030 3.631972 3.047364 2.505359 16 H 1.070003 4.069198 4.129775 2.410455 3.926762 11 12 13 14 15 11 H 0.000000 12 H 3.055394 0.000000 13 H 3.719132 2.429246 0.000000 14 H 2.495980 3.051768 1.812560 0.000000 15 H 2.356569 4.823574 5.985832 4.753718 0.000000 16 H 3.910874 5.999012 7.501274 6.399183 1.810993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.593571 0.850123 -0.134385 2 6 0 -2.045079 0.420706 -0.121057 3 6 0 0.411344 -0.263220 0.238373 4 6 0 1.829720 0.262432 0.244782 5 6 0 2.881997 -0.387899 -0.237818 6 6 0 -2.505247 -0.816273 0.023123 7 1 0 -0.353154 1.213153 -1.127361 8 1 0 -0.478027 1.671024 0.563702 9 1 0 -2.742439 1.226720 -0.251425 10 1 0 0.158898 -0.634491 1.224601 11 1 0 0.327073 -1.072538 -0.471678 12 1 0 1.962412 1.223462 0.707085 13 1 0 3.872656 0.011052 -0.177373 14 1 0 2.796121 -1.343624 -0.717092 15 1 0 -1.864558 -1.661875 0.163029 16 1 0 -3.553970 -1.028097 0.008399 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5470946 1.5326811 1.4053691 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5633408863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689259767 A.U. after 13 cycles Convg = 0.2437D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006716686 0.000971729 0.003427389 2 6 0.012780299 0.001155640 0.007872162 3 6 -0.006252912 -0.002858782 -0.002069527 4 6 0.013697987 -0.004423403 -0.007732173 5 6 -0.011497387 0.004305374 0.009990311 6 6 -0.012148591 -0.000708875 -0.010002082 7 1 -0.002972040 -0.000377884 -0.001775838 8 1 -0.002551566 -0.000526970 -0.001861836 9 1 -0.001330314 -0.000809632 0.001991913 10 1 0.001676391 0.001219368 0.000411475 11 1 0.003346524 0.000162653 0.000912337 12 1 -0.000363988 0.001371146 -0.001656555 13 1 -0.001903893 0.000372488 -0.002698202 14 1 0.000931974 0.000189009 0.002296628 15 1 0.001449854 -0.000073911 -0.001478733 16 1 -0.001579024 0.000032052 0.002372732 ------------------------------------------------------------------- Cartesian Forces: Max 0.013697987 RMS 0.004961002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016359375 RMS 0.002935424 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 8.77D-01 RLast= 8.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00009 0.00279 0.00322 0.01482 0.01578 Eigenvalues --- 0.02526 0.02873 0.02878 0.02901 0.03273 Eigenvalues --- 0.03929 0.04307 0.05486 0.07721 0.09532 Eigenvalues --- 0.12493 0.13007 0.13519 0.15998 0.16000 Eigenvalues --- 0.16003 0.16030 0.16188 0.21096 0.21957 Eigenvalues --- 0.22014 0.22087 0.28504 0.29762 0.31329 Eigenvalues --- 0.31913 0.31934 0.31976 0.32301 0.33205 Eigenvalues --- 0.33411 0.33562 0.33655 0.33834 0.39508 Eigenvalues --- 0.57119 1.462271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.26999202D-04. Quartic linear search produced a step of 0.26647. Iteration 1 RMS(Cart)= 0.07840780 RMS(Int)= 0.00317259 Iteration 2 RMS(Cart)= 0.00527172 RMS(Int)= 0.00009679 Iteration 3 RMS(Cart)= 0.00001665 RMS(Int)= 0.00009629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86058 0.00077 -0.00101 -0.01433 -0.01534 2.84524 R2 2.92043 -0.00003 0.00086 -0.00804 -0.00718 2.91325 R3 2.04893 0.00173 -0.00162 -0.00533 -0.00695 2.04198 R4 2.04802 0.00197 -0.00176 -0.00432 -0.00608 2.04194 R5 2.50890 -0.01529 0.00399 -0.00034 0.00365 2.51255 R6 2.02912 0.00208 -0.00162 -0.00560 -0.00722 2.02190 R7 2.85851 -0.00023 -0.00359 -0.02292 -0.02651 2.83201 R8 2.04773 0.00171 -0.00118 -0.00595 -0.00713 2.04060 R9 2.04079 0.00240 -0.00210 -0.00494 -0.00704 2.03375 R10 2.50923 -0.01636 0.00433 0.00044 0.00477 2.51400 R11 2.03083 0.00156 -0.00116 -0.00439 -0.00555 2.02528 R12 2.02141 0.00285 -0.00232 -0.01064 -0.01296 2.00844 R13 2.02694 0.00146 -0.00141 -0.00577 -0.00718 2.01976 R14 2.02218 0.00184 -0.00147 -0.00589 -0.00736 2.01482 R15 2.02201 0.00253 -0.00204 -0.00860 -0.01065 2.01136 A1 2.00097 0.00049 -0.00176 -0.00076 -0.00258 1.99839 A2 1.89195 0.00013 0.00015 0.00734 0.00744 1.89939 A3 1.88749 0.00008 -0.00029 0.00764 0.00731 1.89480 A4 1.89433 0.00036 -0.00036 0.01290 0.01252 1.90685 A5 1.89757 0.00042 -0.00003 0.01231 0.01226 1.90982 A6 1.88878 -0.00163 0.00257 -0.04275 -0.04013 1.84865 A7 2.21131 0.00017 0.00017 0.00668 0.00685 2.21816 A8 1.99187 0.00120 -0.00016 0.00790 0.00774 1.99961 A9 2.07998 -0.00138 -0.00001 -0.01457 -0.01458 2.06539 A10 1.93949 0.00074 -0.00095 0.01597 0.01497 1.95446 A11 1.89111 0.00089 -0.00128 0.01868 0.01747 1.90858 A12 1.90769 0.00044 0.00058 0.01301 0.01359 1.92128 A13 1.91097 -0.00076 -0.00059 -0.01677 -0.01759 1.89338 A14 1.91386 -0.00033 -0.00007 -0.00846 -0.00879 1.90507 A15 1.90018 -0.00100 0.00239 -0.02293 -0.02083 1.87935 A16 2.17895 -0.00037 -0.00001 -0.00877 -0.00899 2.16996 A17 2.01347 0.00134 -0.00073 0.01718 0.01623 2.02970 A18 2.09034 -0.00096 0.00067 -0.00729 -0.00683 2.08351 A19 2.13026 -0.00084 0.00027 -0.01031 -0.01004 2.12022 A20 2.13572 -0.00150 0.00003 -0.01671 -0.01668 2.11904 A21 2.01719 0.00235 -0.00030 0.02701 0.02671 2.04390 A22 2.14471 -0.00036 -0.00005 -0.00255 -0.00260 2.14211 A23 2.12077 -0.00114 0.00026 -0.01206 -0.01180 2.10897 A24 2.01770 0.00150 -0.00021 0.01461 0.01440 2.03210 D1 -0.14355 0.00034 -0.01838 0.07170 0.05333 -0.09023 D2 3.00621 0.00032 -0.01722 0.07027 0.05305 3.05926 D3 1.97559 0.00123 -0.01991 0.09325 0.07335 2.04894 D4 -1.15784 0.00121 -0.01876 0.09182 0.07307 -1.08476 D5 -2.26356 -0.00059 -0.01694 0.05074 0.03378 -2.22977 D6 0.88620 -0.00061 -0.01579 0.04931 0.03351 0.91971 D7 -3.10873 0.00013 0.00430 0.00132 0.00561 -3.10311 D8 -1.00851 0.00021 0.00216 0.00237 0.00458 -1.00394 D9 1.05984 -0.00023 0.00461 -0.00700 -0.00243 1.05741 D10 1.05662 -0.00064 0.00556 -0.01719 -0.01166 1.04496 D11 -3.12635 -0.00055 0.00342 -0.01615 -0.01270 -3.13905 D12 -1.05800 -0.00099 0.00587 -0.02551 -0.01971 -1.07770 D13 -0.99424 0.00087 0.00271 0.01979 0.02251 -0.97173 D14 1.10597 0.00095 0.00057 0.02084 0.02147 1.12745 D15 -3.10886 0.00051 0.00303 0.01147 0.01447 -3.09439 D16 0.01565 -0.00021 0.00201 -0.00888 -0.00686 0.00879 D17 -3.12872 -0.00019 0.00163 -0.00809 -0.00646 -3.13518 D18 -3.13447 -0.00018 0.00080 -0.00728 -0.00648 -3.14096 D19 0.00433 -0.00015 0.00042 -0.00650 -0.00608 -0.00174 D20 -2.41966 0.00109 0.08621 0.07441 0.16068 -2.25898 D21 0.75376 0.00054 0.08932 0.03293 0.12213 0.87590 D22 1.77510 0.00001 0.08878 0.05203 0.14109 1.91620 D23 -1.33466 -0.00054 0.09190 0.01055 0.10254 -1.23211 D24 -0.30867 0.00190 0.08626 0.09544 0.18164 -0.12703 D25 2.86475 0.00134 0.08938 0.05396 0.14309 3.00785 D26 -3.10104 -0.00088 0.00421 -0.04333 -0.03897 -3.14001 D27 0.04553 -0.00088 0.00493 -0.04211 -0.03705 0.00848 D28 0.00742 -0.00026 0.00095 0.00026 0.00107 0.00850 D29 -3.12920 -0.00026 0.00167 0.00147 0.00300 -3.12620 Item Value Threshold Converged? Maximum Force 0.016359 0.000450 NO RMS Force 0.002935 0.000300 NO Maximum Displacement 0.293797 0.001800 NO RMS Displacement 0.078501 0.001200 NO Predicted change in Energy=-6.443859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054230 -0.115258 -0.036165 2 6 0 0.028813 -0.128371 1.469202 3 6 0 1.418878 0.256802 -0.649283 4 6 0 1.367060 0.304354 -2.146264 5 6 0 2.226009 -0.320913 -2.946938 6 6 0 1.059644 0.048358 2.290143 7 1 0 -0.245882 -1.088032 -0.398485 8 1 0 -0.697967 0.576673 -0.386907 9 1 0 -0.935533 -0.308359 1.896302 10 1 0 1.721559 1.227690 -0.286213 11 1 0 2.167155 -0.454039 -0.344287 12 1 0 0.572918 0.881878 -2.575695 13 1 0 2.147594 -0.254856 -4.004804 14 1 0 3.021469 -0.916779 -2.553823 15 1 0 2.049947 0.232676 1.940717 16 1 0 0.928592 0.013281 3.345830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505638 0.000000 3 C 1.541625 2.562931 0.000000 4 C 2.520341 3.879401 1.498633 0.000000 5 C 3.637516 4.936298 2.502886 1.330349 0.000000 6 C 2.539555 1.329583 2.968623 4.454408 5.378084 7 H 1.080570 2.117702 2.154740 2.755912 3.632262 8 H 1.080550 2.114341 2.156893 2.726506 3.988615 9 H 2.179759 1.069941 3.513212 4.692515 5.783812 10 H 2.155463 2.790300 1.079841 2.106658 3.119631 11 H 2.161982 2.822642 1.076214 2.112447 2.606718 12 H 2.777144 4.204503 2.194865 1.071731 2.077797 13 H 4.489071 5.871113 3.471649 2.091917 1.062823 14 H 3.973103 5.075658 2.751884 2.096267 1.068809 15 H 2.830549 2.106576 2.665882 4.144259 4.922055 16 H 3.495558 2.086002 4.032445 5.517253 6.433810 6 7 8 9 10 6 C 0.000000 7 H 3.197577 0.000000 8 H 3.245753 1.725039 0.000000 9 H 2.064725 2.519833 2.460237 0.000000 10 H 2.909737 3.040723 2.507602 3.766027 0.000000 11 H 2.901587 2.495522 3.045178 3.829901 1.740729 12 H 4.960649 3.048151 2.549331 4.867325 2.584703 13 H 6.395462 4.407771 4.677375 6.658197 4.025837 14 H 5.314532 3.917957 4.556328 5.985955 3.380911 15 H 1.066195 3.533690 3.617623 3.034433 2.461119 16 H 1.064368 4.075804 4.110527 2.383180 3.910924 11 12 13 14 15 11 H 0.000000 12 H 3.050483 0.000000 13 H 3.665984 2.411250 0.000000 14 H 2.413717 3.038264 1.818556 0.000000 15 H 2.388840 4.795941 5.966275 4.739830 0.000000 16 H 3.920382 5.995451 7.455849 6.328590 1.811054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.576769 0.847705 -0.130904 2 6 0 -2.021927 0.425825 -0.152871 3 6 0 0.409913 -0.270946 0.258568 4 6 0 1.823891 0.222490 0.314135 5 6 0 2.848351 -0.365653 -0.297745 6 6 0 -2.502115 -0.800504 0.029684 7 1 0 -0.311382 1.233844 -1.104607 8 1 0 -0.470481 1.675602 0.555301 9 1 0 -2.713992 1.218829 -0.345133 10 1 0 0.144587 -0.659777 1.230406 11 1 0 0.346315 -1.081697 -0.446325 12 1 0 1.993876 1.112842 0.885962 13 1 0 3.834904 0.023221 -0.226454 14 1 0 2.713595 -1.246651 -0.887692 15 1 0 -1.876582 -1.641279 0.226098 16 1 0 -3.548902 -0.988431 -0.012757 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4393010 1.5480577 1.4299639 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3419627568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689433767 A.U. after 11 cycles Convg = 0.4532D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005230793 0.001213722 0.000603735 2 6 0.015552184 0.002267450 0.012901996 3 6 -0.002817638 0.000570547 -0.000453005 4 6 0.013134477 -0.012825624 -0.016212391 5 6 -0.015677614 0.010083163 0.016737904 6 6 -0.016345736 -0.002312093 -0.015940866 7 1 -0.000114297 -0.004728098 -0.001709842 8 1 -0.002610393 0.004362737 -0.001578738 9 1 -0.004689347 -0.001130604 0.001986137 10 1 -0.000191859 0.004339145 0.003907479 11 1 0.003311064 -0.003621979 0.002900745 12 1 -0.002182008 0.003178270 -0.001323825 13 1 0.000215508 0.000341086 -0.007944838 14 1 0.003405467 -0.002322620 0.000851704 15 1 0.004414878 0.000786330 -0.001468302 16 1 -0.000635478 -0.000201433 0.006742109 ------------------------------------------------------------------- Cartesian Forces: Max 0.016737904 RMS 0.007243539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017396952 RMS 0.003833957 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 2.70D-01 RLast= 3.95D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00005 0.00291 0.00541 0.01565 0.01638 Eigenvalues --- 0.02862 0.02873 0.02885 0.02979 0.03846 Eigenvalues --- 0.04161 0.05070 0.05404 0.09608 0.10336 Eigenvalues --- 0.12789 0.13056 0.14915 0.15999 0.16000 Eigenvalues --- 0.16002 0.16051 0.16186 0.21772 0.21946 Eigenvalues --- 0.22000 0.22222 0.28520 0.31004 0.31906 Eigenvalues --- 0.31922 0.31964 0.32227 0.33156 0.33228 Eigenvalues --- 0.33468 0.33562 0.33707 0.34068 0.42785 Eigenvalues --- 0.57116 0.825711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.02606075D-03. Quartic linear search produced a step of -0.40292. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.892 Iteration 1 RMS(Cart)= 0.08512152 RMS(Int)= 0.00325391 Iteration 2 RMS(Cart)= 0.00444638 RMS(Int)= 0.00002838 Iteration 3 RMS(Cart)= 0.00000983 RMS(Int)= 0.00002686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84524 0.00425 0.00618 0.01034 0.01651 2.86176 R2 2.91325 -0.00016 0.00289 0.00656 0.00945 2.92270 R3 2.04198 0.00486 0.00280 0.00626 0.00906 2.05104 R4 2.04194 0.00512 0.00245 0.00668 0.00913 2.05107 R5 2.51255 -0.01656 -0.00147 -0.01612 -0.01759 2.49496 R6 2.02190 0.00521 0.00291 0.00766 0.01057 2.03247 R7 2.83201 0.00787 0.01068 0.00515 0.01583 2.84784 R8 2.04060 0.00516 0.00287 0.00742 0.01029 2.05090 R9 2.03375 0.00552 0.00284 0.00796 0.01080 2.04455 R10 2.51400 -0.01740 -0.00192 -0.01747 -0.01940 2.49460 R11 2.02528 0.00386 0.00224 0.00639 0.00862 2.03390 R12 2.00844 0.00791 0.00522 0.01167 0.01690 2.02534 R13 2.01976 0.00414 0.00289 0.00611 0.00901 2.02876 R14 2.01482 0.00472 0.00297 0.00725 0.01021 2.02503 R15 2.01136 0.00677 0.00429 0.00999 0.01428 2.02565 A1 1.99839 0.00308 0.00104 0.00459 0.00565 2.00404 A2 1.89939 -0.00057 -0.00300 0.00073 -0.00225 1.89714 A3 1.89480 -0.00076 -0.00294 -0.00037 -0.00330 1.89150 A4 1.90685 -0.00170 -0.00504 -0.00770 -0.01274 1.89411 A5 1.90982 -0.00135 -0.00494 -0.00357 -0.00850 1.90133 A6 1.84865 0.00119 0.01617 0.00663 0.02277 1.87143 A7 2.21816 -0.00104 -0.00276 -0.00339 -0.00615 2.21201 A8 1.99961 0.00042 -0.00312 -0.00019 -0.00331 1.99629 A9 2.06539 0.00062 0.00588 0.00358 0.00945 2.07484 A10 1.95446 -0.00172 -0.00603 -0.01030 -0.01635 1.93811 A11 1.90858 -0.00119 -0.00704 -0.00545 -0.01246 1.89612 A12 1.92128 -0.00059 -0.00548 -0.00060 -0.00605 1.91523 A13 1.89338 0.00220 0.00709 0.00669 0.01368 1.90706 A14 1.90507 0.00140 0.00354 0.00526 0.00877 1.91384 A15 1.87935 0.00000 0.00839 0.00511 0.01346 1.89281 A16 2.16996 0.00187 0.00362 0.00607 0.00977 2.17973 A17 2.02970 -0.00118 -0.00654 -0.00972 -0.01618 2.01352 A18 2.08351 -0.00070 0.00275 0.00361 0.00643 2.08994 A19 2.12022 0.00050 0.00405 0.00386 0.00790 2.12812 A20 2.11904 0.00048 0.00672 0.00252 0.00924 2.12828 A21 2.04390 -0.00098 -0.01076 -0.00636 -0.01712 2.02678 A22 2.14211 -0.00002 0.00105 0.00011 0.00116 2.14327 A23 2.10897 0.00021 0.00475 0.00293 0.00769 2.11666 A24 2.03210 -0.00019 -0.00580 -0.00304 -0.00884 2.02326 D1 -0.09023 0.00034 -0.02149 -0.04118 -0.06266 -0.15289 D2 3.05926 0.00027 -0.02138 -0.03963 -0.06100 2.99826 D3 2.04894 -0.00016 -0.02955 -0.04745 -0.07701 1.97193 D4 -1.08476 -0.00023 -0.02944 -0.04590 -0.07535 -1.16011 D5 -2.22977 0.00054 -0.01361 -0.03943 -0.05303 -2.28281 D6 0.91971 0.00047 -0.01350 -0.03788 -0.05138 0.86833 D7 -3.10311 -0.00022 -0.00226 0.01928 0.01701 -3.08611 D8 -1.00394 0.00064 -0.00184 0.01740 0.01558 -0.98835 D9 1.05741 -0.00043 0.00098 0.01999 0.02096 1.07836 D10 1.04496 -0.00034 0.00470 0.02097 0.02566 1.07061 D11 -3.13905 0.00051 0.00512 0.01908 0.02423 -3.11482 D12 -1.07770 -0.00055 0.00794 0.02167 0.02960 -1.04810 D13 -0.97173 -0.00007 -0.00907 0.01931 0.01021 -0.96152 D14 1.12745 0.00079 -0.00865 0.01742 0.00879 1.13623 D15 -3.09439 -0.00027 -0.00583 0.02001 0.01416 -3.08023 D16 0.00879 -0.00006 0.00277 0.00276 0.00553 0.01432 D17 -3.13518 -0.00002 0.00260 0.00269 0.00529 -3.12989 D18 -3.14096 0.00001 0.00261 0.00114 0.00375 -3.13720 D19 -0.00174 0.00005 0.00245 0.00107 0.00352 0.00177 D20 -2.25898 0.00029 -0.06474 0.24103 0.17626 -2.08272 D21 0.87590 0.00065 -0.04921 0.23405 0.18485 1.06075 D22 1.91620 0.00139 -0.05685 0.24984 0.19302 2.10922 D23 -1.23211 0.00175 -0.04132 0.24287 0.20162 -1.03050 D24 -0.12703 -0.00062 -0.07319 0.23708 0.16384 0.03681 D25 3.00785 -0.00027 -0.05765 0.23011 0.17243 -3.10291 D26 -3.14001 0.00049 0.01570 -0.01180 0.00388 -3.13613 D27 0.00848 0.00003 0.01493 -0.01655 -0.00165 0.00683 D28 0.00850 0.00012 -0.00043 -0.00458 -0.00498 0.00351 D29 -3.12620 -0.00033 -0.00121 -0.00933 -0.01051 -3.13671 Item Value Threshold Converged? Maximum Force 0.017397 0.000450 NO RMS Force 0.003834 0.000300 NO Maximum Displacement 0.276548 0.001800 NO RMS Displacement 0.085567 0.001200 NO Predicted change in Energy=-1.502121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094293 -0.144210 -0.047989 2 6 0 0.029462 -0.143668 1.465000 3 6 0 1.448712 0.310888 -0.640014 4 6 0 1.394753 0.352222 -2.145493 5 6 0 2.159435 -0.364162 -2.948414 6 6 0 1.036115 0.043389 2.298541 7 1 0 -0.118657 -1.146801 -0.405026 8 1 0 -0.690388 0.504410 -0.424311 9 1 0 -0.951218 -0.325645 1.867404 10 1 0 1.676623 1.302541 -0.262485 11 1 0 2.231762 -0.364756 -0.322352 12 1 0 0.668409 1.028221 -2.562453 13 1 0 2.084083 -0.293542 -4.015191 14 1 0 2.891960 -1.052161 -2.570749 15 1 0 2.037142 0.233177 1.966500 16 1 0 0.892000 0.015204 3.360362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514378 0.000000 3 C 1.546628 2.579142 0.000000 4 C 2.517372 3.891733 1.507012 0.000000 5 C 3.567303 4.905469 2.507893 1.320086 0.000000 6 C 2.535434 1.320277 2.979412 4.469165 5.381308 7 H 1.085362 2.127255 2.153304 2.750764 3.503005 8 H 1.085381 2.123131 2.158640 2.708033 3.904741 9 H 2.189690 1.075536 3.528737 4.697491 5.733214 10 H 2.154731 2.790854 1.085288 2.127975 3.197690 11 H 2.166261 2.844931 1.081929 2.130371 2.627057 12 H 2.833149 4.242871 2.195270 1.076293 2.076260 13 H 4.440750 5.854607 3.487241 2.094745 1.071764 14 H 3.875000 5.030558 2.769224 2.096368 1.073576 15 H 2.824048 2.103400 2.673239 4.163571 4.952590 16 H 3.504084 2.088447 4.049737 5.539023 6.446004 6 7 8 9 10 6 C 0.000000 7 H 3.171644 0.000000 8 H 3.256881 1.747497 0.000000 9 H 2.066774 2.555659 2.451323 0.000000 10 H 2.924819 3.040169 2.503187 3.754060 0.000000 11 H 2.909507 2.478486 3.050377 3.863667 1.758307 12 H 4.973366 3.163019 2.586959 4.907115 2.526184 13 H 6.408976 4.314326 4.607476 6.619593 4.098330 14 H 5.324882 3.709868 4.456828 5.915660 3.514221 15 H 1.071599 3.489404 3.637164 3.041775 2.498377 16 H 1.071927 4.068148 4.131226 2.396362 3.924015 11 12 13 14 15 11 H 0.000000 12 H 3.066351 0.000000 13 H 3.696477 2.421082 0.000000 14 H 2.442063 3.045035 1.820599 0.000000 15 H 2.373657 4.797598 6.005020 4.792644 0.000000 16 H 3.937222 6.012981 7.477645 6.349581 1.817062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.547068 0.821645 -0.140151 2 6 0 -2.014374 0.447377 -0.156760 3 6 0 0.407098 -0.311616 0.304086 4 6 0 1.832621 0.173541 0.364040 5 6 0 2.827446 -0.315505 -0.352746 6 6 0 -2.523407 -0.759755 0.007092 7 1 0 -0.259054 1.144567 -1.135530 8 1 0 -0.418095 1.671004 0.523179 9 1 0 -2.681228 1.273131 -0.330583 10 1 0 0.103864 -0.654596 1.288089 11 1 0 0.334024 -1.142063 -0.385543 12 1 0 2.017126 0.978330 1.054460 13 1 0 3.826544 0.063147 -0.268449 14 1 0 2.682438 -1.114687 -1.054776 15 1 0 -1.918111 -1.625405 0.187620 16 1 0 -3.581405 -0.927546 -0.031827 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4881596 1.5415362 1.4410083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1576998286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690686149 A.U. after 12 cycles Convg = 0.8767D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003532056 0.001059177 0.001772991 2 6 0.004437984 0.000545629 0.002715081 3 6 -0.002709395 -0.000746160 0.000215759 4 6 0.003809420 -0.002550783 -0.004367883 5 6 -0.003792890 0.002537023 0.003697518 6 6 -0.004264258 -0.000190292 -0.003954241 7 1 -0.001414188 -0.000358647 -0.000899274 8 1 -0.000994691 -0.000087055 -0.000893370 9 1 -0.000627539 -0.000703129 0.000518757 10 1 0.000777171 0.000086502 0.000782171 11 1 0.001136621 -0.000024327 0.000878169 12 1 -0.000094545 0.000297392 -0.000689569 13 1 -0.000608515 0.000214233 -0.001149995 14 1 0.000626669 -0.000080537 0.000769085 15 1 0.000686058 0.000009749 -0.000429360 16 1 -0.000499959 -0.000008775 0.001034162 ------------------------------------------------------------------- Cartesian Forces: Max 0.004437984 RMS 0.001909136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005653197 RMS 0.001070350 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 8.34D-01 RLast= 4.83D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00011 0.00291 0.00564 0.01572 0.01661 Eigenvalues --- 0.02863 0.02873 0.02882 0.02974 0.03871 Eigenvalues --- 0.04285 0.05332 0.05477 0.09501 0.10220 Eigenvalues --- 0.12676 0.13053 0.14850 0.15999 0.16000 Eigenvalues --- 0.16001 0.16033 0.16183 0.21266 0.21950 Eigenvalues --- 0.21991 0.22328 0.28551 0.30314 0.31296 Eigenvalues --- 0.31912 0.31927 0.32096 0.32306 0.33203 Eigenvalues --- 0.33413 0.33562 0.33680 0.33856 0.36976 Eigenvalues --- 0.57115 0.655651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.51040517D-04. Quartic linear search produced a step of 0.12182. Iteration 1 RMS(Cart)= 0.03889686 RMS(Int)= 0.00063957 Iteration 2 RMS(Cart)= 0.00105669 RMS(Int)= 0.00001122 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86176 -0.00010 0.00201 -0.00178 0.00023 2.86199 R2 2.92270 -0.00088 0.00115 -0.00741 -0.00626 2.91645 R3 2.05104 0.00090 0.00110 0.00405 0.00515 2.05619 R4 2.05107 0.00098 0.00111 0.00458 0.00569 2.05676 R5 2.49496 -0.00525 -0.00214 -0.00985 -0.01199 2.48297 R6 2.03247 0.00089 0.00129 0.00338 0.00467 2.03713 R7 2.84784 0.00175 0.00193 0.00996 0.01189 2.85973 R8 2.05090 0.00051 0.00125 0.00211 0.00337 2.05426 R9 2.04455 0.00110 0.00132 0.00470 0.00601 2.05056 R10 2.49460 -0.00565 -0.00236 -0.01047 -0.01283 2.48177 R11 2.03390 0.00052 0.00105 0.00194 0.00299 2.03689 R12 2.02534 0.00120 0.00206 0.00410 0.00616 2.03150 R13 2.02876 0.00075 0.00110 0.00297 0.00407 2.03283 R14 2.02503 0.00078 0.00124 0.00277 0.00402 2.02905 R15 2.02565 0.00109 0.00174 0.00390 0.00564 2.03128 A1 2.00404 0.00036 0.00069 0.00550 0.00617 2.01021 A2 1.89714 0.00003 -0.00027 0.00186 0.00158 1.89872 A3 1.89150 0.00002 -0.00040 0.00299 0.00257 1.89407 A4 1.89411 0.00006 -0.00155 0.00155 -0.00002 1.89409 A5 1.90133 0.00011 -0.00104 0.00202 0.00096 1.90229 A6 1.87143 -0.00067 0.00277 -0.01554 -0.01276 1.85866 A7 2.21201 0.00000 -0.00075 0.00048 -0.00027 2.21174 A8 1.99629 0.00020 -0.00040 0.00000 -0.00041 1.99589 A9 2.07484 -0.00020 0.00115 -0.00044 0.00070 2.07555 A10 1.93811 -0.00048 -0.00199 0.00051 -0.00149 1.93662 A11 1.89612 0.00030 -0.00152 0.00406 0.00253 1.89864 A12 1.91523 0.00006 -0.00074 -0.00300 -0.00373 1.91150 A13 1.90706 0.00040 0.00167 0.00830 0.00993 1.91699 A14 1.91384 0.00033 0.00107 0.00245 0.00350 1.91733 A15 1.89281 -0.00062 0.00164 -0.01260 -0.01099 1.88182 A16 2.17973 -0.00018 0.00119 -0.00102 0.00015 2.17987 A17 2.01352 0.00063 -0.00197 0.00487 0.00288 2.01639 A18 2.08994 -0.00045 0.00078 -0.00383 -0.00307 2.08687 A19 2.12812 -0.00028 0.00096 -0.00203 -0.00107 2.12705 A20 2.12828 -0.00041 0.00113 -0.00256 -0.00144 2.12684 A21 2.02678 0.00069 -0.00209 0.00459 0.00250 2.02927 A22 2.14327 -0.00003 0.00014 0.00025 0.00039 2.14366 A23 2.11666 -0.00033 0.00094 -0.00220 -0.00126 2.11539 A24 2.02326 0.00037 -0.00108 0.00195 0.00087 2.02413 D1 -0.15289 0.00036 -0.00763 0.08556 0.07793 -0.07496 D2 2.99826 0.00033 -0.00743 0.08120 0.07377 3.07203 D3 1.97193 0.00071 -0.00938 0.09273 0.08336 2.05529 D4 -1.16011 0.00068 -0.00918 0.08838 0.07920 -1.08091 D5 -2.28281 -0.00005 -0.00646 0.07695 0.07048 -2.21233 D6 0.86833 -0.00008 -0.00626 0.07259 0.06632 0.93466 D7 -3.08611 -0.00010 0.00207 -0.01743 -0.01536 -3.10147 D8 -0.98835 0.00030 0.00190 -0.00426 -0.00236 -0.99071 D9 1.07836 -0.00023 0.00255 -0.01884 -0.01629 1.06208 D10 1.07061 -0.00043 0.00313 -0.02476 -0.02163 1.04898 D11 -3.11482 -0.00004 0.00295 -0.01159 -0.00863 -3.12345 D12 -1.04810 -0.00057 0.00361 -0.02616 -0.02256 -1.07066 D13 -0.96152 0.00027 0.00124 -0.00823 -0.00698 -0.96850 D14 1.13623 0.00066 0.00107 0.00494 0.00602 1.14225 D15 -3.08023 0.00013 0.00172 -0.00963 -0.00791 -3.08814 D16 0.01432 -0.00012 0.00067 -0.00777 -0.00709 0.00723 D17 -3.12989 -0.00009 0.00064 -0.00604 -0.00540 -3.13528 D18 -3.13720 -0.00008 0.00046 -0.00323 -0.00277 -3.13998 D19 0.00177 -0.00006 0.00043 -0.00151 -0.00108 0.00070 D20 -2.08272 0.00040 0.02147 -0.08155 -0.06006 -2.14279 D21 1.06075 0.00012 0.02252 -0.09446 -0.07195 0.98879 D22 2.10922 0.00006 0.02351 -0.09225 -0.06871 2.04051 D23 -1.03050 -0.00021 0.02456 -0.10516 -0.08060 -1.11110 D24 0.03681 0.00038 0.01996 -0.08334 -0.06338 -0.02657 D25 -3.10291 0.00010 0.02101 -0.09625 -0.07527 3.10501 D26 -3.13613 -0.00037 0.00047 -0.01233 -0.01184 3.13522 D27 0.00683 -0.00046 -0.00020 -0.01965 -0.01984 -0.01300 D28 0.00351 -0.00008 -0.00061 0.00112 0.00050 0.00401 D29 -3.13671 -0.00018 -0.00128 -0.00620 -0.00750 3.13898 Item Value Threshold Converged? Maximum Force 0.005653 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.111067 0.001800 NO RMS Displacement 0.038938 0.001200 NO Predicted change in Energy=-2.055337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092092 -0.126866 -0.042658 2 6 0 0.032046 -0.151761 1.470444 3 6 0 1.454245 0.286421 -0.638950 4 6 0 1.391707 0.333563 -2.150227 5 6 0 2.168667 -0.353135 -2.956159 6 6 0 1.028306 0.062454 2.299896 7 1 0 -0.165022 -1.114552 -0.419889 8 1 0 -0.675412 0.552882 -0.408003 9 1 0 -0.942476 -0.376034 1.873064 10 1 0 1.724073 1.265096 -0.250224 11 1 0 2.216913 -0.418033 -0.323438 12 1 0 0.636507 0.981891 -2.563937 13 1 0 2.077891 -0.286654 -4.025280 14 1 0 2.935478 -1.009021 -2.583323 15 1 0 2.023194 0.291951 1.967609 16 1 0 0.886277 0.016904 3.364407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514498 0.000000 3 C 1.543318 2.581510 0.000000 4 C 2.518499 3.897881 1.513305 0.000000 5 C 3.584948 4.919402 2.507766 1.313296 0.000000 6 C 2.529802 1.313930 2.977985 4.473159 5.394372 7 H 1.088088 2.130531 2.152379 2.741261 3.529664 8 H 1.088392 2.127341 2.158652 2.712273 3.924634 9 H 2.191439 1.078005 3.534590 4.705189 5.744661 10 H 2.154995 2.798417 1.087069 2.142016 3.184088 11 H 2.162979 2.839464 1.085111 2.140799 2.633962 12 H 2.807592 4.234002 2.204076 1.077874 2.069697 13 H 4.453112 5.865719 3.490642 2.090775 1.075025 14 H 3.913824 5.059430 2.766370 2.091251 1.075728 15 H 2.818818 2.099696 2.667936 4.166184 4.967977 16 H 3.501356 2.084527 4.052418 5.546793 6.459954 6 7 8 9 10 6 C 0.000000 7 H 3.194777 0.000000 8 H 3.236648 1.743839 0.000000 9 H 2.063599 2.531299 2.477392 0.000000 10 H 2.904057 3.043056 2.507922 3.783139 0.000000 11 H 2.919852 2.483557 3.052109 3.848132 1.755328 12 H 4.965454 3.103943 2.559928 4.901441 2.572211 13 H 6.421164 4.326074 4.622791 6.627297 4.096848 14 H 5.350811 3.782153 4.495562 5.941261 3.475983 15 H 1.073725 3.530820 3.604732 3.041437 2.440342 16 H 1.074910 4.087336 4.117914 2.392246 3.914772 11 12 13 14 15 11 H 0.000000 12 H 3.078523 0.000000 13 H 3.706780 2.412948 0.000000 14 H 2.443907 3.041278 1.826611 0.000000 15 H 2.406347 4.788928 6.021005 4.820350 0.000000 16 H 3.944612 6.011559 7.491299 6.373949 1.821887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.553981 0.822392 -0.117959 2 6 0 -2.019170 0.442051 -0.165554 3 6 0 0.407712 -0.317652 0.278621 4 6 0 1.835394 0.178947 0.350765 5 6 0 2.838527 -0.315319 -0.337837 6 6 0 -2.526091 -0.756404 0.016518 7 1 0 -0.258096 1.200241 -1.094492 8 1 0 -0.433413 1.647103 0.581979 9 1 0 -2.684923 1.262989 -0.377518 10 1 0 0.104599 -0.710790 1.245722 11 1 0 0.333666 -1.122733 -0.445138 12 1 0 2.006116 1.006613 1.019820 13 1 0 3.834700 0.079759 -0.252791 14 1 0 2.710360 -1.142081 -1.014025 15 1 0 -1.921791 -1.617324 0.232208 16 1 0 -3.585561 -0.927867 -0.043090 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6271838 1.5369747 1.4339392 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1329610681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690754493 A.U. after 11 cycles Convg = 0.2426D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570953 -0.000697626 -0.000376521 2 6 -0.003110239 -0.000742442 -0.002587676 3 6 0.000215367 -0.000344446 -0.000131929 4 6 -0.002380616 0.002272032 0.003590869 5 6 0.002917757 -0.002414035 -0.002821428 6 6 0.002956187 0.000915929 0.002998783 7 1 -0.000305032 0.000788821 0.000427244 8 1 0.000417041 -0.000386903 0.000427095 9 1 0.000833068 -0.000113396 -0.000444029 10 1 -0.000204748 -0.000224676 -0.001056087 11 1 -0.000167393 0.000839364 -0.000737588 12 1 0.000566212 0.000053871 0.000578639 13 1 0.000113513 -0.000037688 0.001217903 14 1 -0.000816299 0.000202117 -0.000363551 15 1 -0.000696078 -0.000228492 0.000345295 16 1 0.000232213 0.000117570 -0.001067020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003590869 RMS 0.001386717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003693814 RMS 0.000788720 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 3.33D-01 RLast= 2.60D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00014 0.00287 0.00440 0.01572 0.01671 Eigenvalues --- 0.02862 0.02873 0.02893 0.03056 0.03811 Eigenvalues --- 0.04272 0.05303 0.05461 0.09576 0.10501 Eigenvalues --- 0.12693 0.13108 0.14915 0.15999 0.16000 Eigenvalues --- 0.16003 0.16049 0.16170 0.21683 0.21937 Eigenvalues --- 0.21967 0.22311 0.28522 0.31073 0.31910 Eigenvalues --- 0.31915 0.31982 0.32268 0.33187 0.33282 Eigenvalues --- 0.33538 0.33563 0.33700 0.34057 0.39647 Eigenvalues --- 0.57117 0.727331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.95633313D-04. Quartic linear search produced a step of -0.39185. Iteration 1 RMS(Cart)= 0.10186255 RMS(Int)= 0.04998747 Iteration 2 RMS(Cart)= 0.08158114 RMS(Int)= 0.00315812 Iteration 3 RMS(Cart)= 0.00444129 RMS(Int)= 0.00001807 Iteration 4 RMS(Cart)= 0.00000895 RMS(Int)= 0.00001625 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86199 -0.00076 -0.00009 -0.00213 -0.00221 2.85977 R2 2.91645 0.00020 0.00245 -0.00378 -0.00133 2.91512 R3 2.05619 -0.00079 -0.00202 0.00298 0.00096 2.05715 R4 2.05676 -0.00068 -0.00223 0.00405 0.00182 2.05859 R5 2.48297 0.00346 0.00470 -0.00887 -0.00417 2.47879 R6 2.03713 -0.00090 -0.00183 0.00296 0.00113 2.03826 R7 2.85973 -0.00221 -0.00466 -0.00106 -0.00572 2.85402 R8 2.05426 -0.00063 -0.00132 0.00204 0.00072 2.05498 R9 2.05056 -0.00088 -0.00236 0.00400 0.00164 2.05220 R10 2.48177 0.00369 0.00503 -0.00923 -0.00420 2.47757 R11 2.03689 -0.00059 -0.00117 0.00198 0.00081 2.03770 R12 2.03150 -0.00122 -0.00241 0.00353 0.00111 2.03261 R13 2.03283 -0.00083 -0.00159 0.00198 0.00039 2.03322 R14 2.02905 -0.00080 -0.00157 0.00238 0.00081 2.02986 R15 2.03128 -0.00109 -0.00221 0.00336 0.00115 2.03244 A1 2.01021 -0.00022 -0.00242 0.00531 0.00289 2.01310 A2 1.89872 -0.00012 -0.00062 0.00420 0.00358 1.90231 A3 1.89407 -0.00009 -0.00101 0.00345 0.00244 1.89651 A4 1.89409 0.00035 0.00001 -0.00123 -0.00122 1.89287 A5 1.90229 0.00022 -0.00038 0.00317 0.00278 1.90507 A6 1.85866 -0.00014 0.00500 -0.01682 -0.01181 1.84685 A7 2.21174 0.00028 0.00011 0.00040 0.00050 2.21224 A8 1.99589 -0.00026 0.00016 0.00009 0.00025 1.99614 A9 2.07555 -0.00002 -0.00028 -0.00048 -0.00075 2.07480 A10 1.93662 0.00036 0.00058 -0.00819 -0.00760 1.92902 A11 1.89864 0.00048 -0.00099 0.00356 0.00259 1.90124 A12 1.91150 0.00020 0.00146 0.00014 0.00160 1.91310 A13 1.91699 -0.00072 -0.00389 0.00921 0.00533 1.92232 A14 1.91733 -0.00039 -0.00137 0.00452 0.00314 1.92048 A15 1.88182 0.00008 0.00431 -0.00928 -0.00497 1.87685 A16 2.17987 -0.00023 -0.00006 0.00049 0.00036 2.18024 A17 2.01639 -0.00028 -0.00113 -0.00073 -0.00192 2.01447 A18 2.08687 0.00050 0.00120 -0.00001 0.00112 2.08800 A19 2.12705 -0.00008 0.00042 -0.00127 -0.00085 2.12621 A20 2.12684 0.00013 0.00056 -0.00403 -0.00346 2.12338 A21 2.02927 -0.00005 -0.00098 0.00527 0.00429 2.03357 A22 2.14366 0.00007 -0.00015 0.00012 -0.00003 2.14363 A23 2.11539 0.00007 0.00049 -0.00199 -0.00150 2.11390 A24 2.02413 -0.00014 -0.00034 0.00187 0.00153 2.02565 D1 -0.07496 0.00011 -0.03054 0.05397 0.02343 -0.05153 D2 3.07203 0.00010 -0.02891 0.05201 0.02310 3.09513 D3 2.05529 0.00032 -0.03266 0.05929 0.02663 2.08191 D4 -1.08091 0.00032 -0.03104 0.05733 0.02630 -1.05461 D5 -2.21233 0.00005 -0.02762 0.04348 0.01586 -2.19647 D6 0.93466 0.00004 -0.02599 0.04152 0.01553 0.95019 D7 -3.10147 0.00008 0.00602 0.01176 0.01778 -3.08369 D8 -0.99071 -0.00028 0.00093 0.02037 0.02130 -0.96942 D9 1.06208 0.00020 0.00638 0.01134 0.01772 1.07979 D10 1.04898 0.00012 0.00848 0.00355 0.01203 1.06101 D11 -3.12345 -0.00024 0.00338 0.01217 0.01555 -3.10790 D12 -1.07066 0.00025 0.00884 0.00313 0.01197 -1.05869 D13 -0.96850 -0.00003 0.00274 0.02246 0.02520 -0.94330 D14 1.14225 -0.00039 -0.00236 0.03107 0.02872 1.17097 D15 -3.08814 0.00010 0.00310 0.02204 0.02514 -3.06300 D16 0.00723 -0.00006 0.00278 -0.00541 -0.00263 0.00460 D17 -3.13528 -0.00005 0.00211 -0.00366 -0.00154 -3.13683 D18 -3.13998 -0.00005 0.00109 -0.00337 -0.00229 3.14092 D19 0.00070 -0.00004 0.00042 -0.00162 -0.00120 -0.00050 D20 -2.14279 0.00033 0.02354 0.35519 0.37871 -1.76408 D21 0.98879 0.00039 0.02819 0.32687 0.35507 1.34387 D22 2.04051 -0.00002 0.02693 0.34997 0.37689 2.41740 D23 -1.11110 0.00004 0.03158 0.32165 0.35326 -0.75784 D24 -0.02657 0.00055 0.02484 0.35301 0.37783 0.35125 D25 3.10501 0.00062 0.02949 0.32469 0.35419 -2.82398 D26 3.13522 0.00006 0.00464 -0.03102 -0.02640 3.10882 D27 -0.01300 0.00036 0.00777 -0.03622 -0.02846 -0.04146 D28 0.00401 0.00000 -0.00020 -0.00164 -0.00182 0.00219 D29 3.13898 0.00029 0.00294 -0.00684 -0.00389 3.13509 Item Value Threshold Converged? Maximum Force 0.003694 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.663913 0.001800 NO RMS Displacement 0.181503 0.001200 NO Predicted change in Energy=-5.593105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168392 -0.176551 -0.072611 2 6 0 0.056943 -0.221865 1.435925 3 6 0 1.504675 0.366059 -0.619954 4 6 0 1.468355 0.439714 -2.128000 5 6 0 2.019340 -0.433920 -2.935519 6 6 0 0.988915 0.098100 2.301755 7 1 0 0.014917 -1.178542 -0.469482 8 1 0 -0.649677 0.426600 -0.464619 9 1 0 -0.899458 -0.560971 1.801560 10 1 0 1.682558 1.353676 -0.201007 11 1 0 2.318402 -0.277197 -0.298364 12 1 0 0.914230 1.269066 -2.537705 13 1 0 1.937524 -0.348481 -4.004608 14 1 0 2.584150 -1.270185 -2.562315 15 1 0 1.963133 0.442204 2.007992 16 1 0 0.812089 0.027397 3.360282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513326 0.000000 3 C 1.542616 2.582290 0.000000 4 C 2.508847 3.889902 1.510280 0.000000 5 C 3.418843 4.796405 2.503335 1.311071 0.000000 6 C 2.527114 1.311721 2.978959 4.468702 5.364128 7 H 1.088598 2.132504 2.151235 2.735309 3.263972 8 H 1.089357 2.128822 2.160793 2.693152 3.737578 9 H 2.191027 1.078603 3.535954 4.695674 5.565559 10 H 2.156566 2.793653 1.087450 2.143481 3.284278 11 H 2.164171 2.850442 1.085978 2.141053 2.658681 12 H 2.953434 4.329845 2.200413 1.078303 2.068739 13 H 4.315088 5.757779 3.486231 2.088786 1.075613 14 H 3.637383 4.844758 2.759588 2.087435 1.075933 15 H 2.816534 2.098049 2.668723 4.165482 5.020862 16 H 3.498670 2.082192 4.054213 5.542736 6.427081 6 7 8 9 10 6 C 0.000000 7 H 3.202849 0.000000 8 H 3.231984 1.737294 0.000000 9 H 2.061679 2.524897 2.484603 0.000000 10 H 2.884689 3.043884 2.523545 3.787209 0.000000 11 H 2.944318 2.479465 3.054908 3.852899 1.753147 12 H 4.979671 3.328227 2.730063 5.046556 2.461229 13 H 6.392926 4.108836 4.452626 6.465694 4.174892 14 H 5.298695 3.315013 4.211538 5.628670 3.643254 15 H 1.074153 3.544043 3.597336 3.040296 2.406071 16 H 1.075520 4.093514 4.114120 2.388552 3.898654 11 12 13 14 15 11 H 0.000000 12 H 3.062233 0.000000 13 H 3.726444 2.411512 0.000000 14 H 2.486387 3.039249 1.829719 0.000000 15 H 2.441933 4.737854 6.064420 4.919924 0.000000 16 H 3.968305 6.028136 7.459858 6.316730 1.823638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.491305 0.790207 -0.009336 2 6 0 -1.972408 0.505324 -0.133159 3 6 0 0.396577 -0.439928 0.270122 4 6 0 1.836574 -0.023007 0.453238 5 6 0 2.770573 -0.128973 -0.460723 6 6 0 -2.552676 -0.669907 -0.080895 7 1 0 -0.144007 1.264886 -0.925366 8 1 0 -0.342577 1.525242 0.780791 9 1 0 -2.583139 1.381577 -0.283397 10 1 0 0.034830 -0.940102 1.165394 11 1 0 0.314694 -1.143208 -0.553311 12 1 0 2.072816 0.418297 1.408317 13 1 0 3.775833 0.211679 -0.286507 14 1 0 2.572415 -0.569070 -1.422326 15 1 0 -2.006237 -1.583029 0.065453 16 1 0 -3.618636 -0.768574 -0.184520 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5403872 1.5530885 1.4773498 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8176278666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690514507 A.U. after 13 cycles Convg = 0.4100D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003067429 -0.001077046 -0.001407719 2 6 -0.005303237 -0.001998493 -0.004230358 3 6 0.002849525 0.000076036 0.002105780 4 6 -0.004348416 0.006712328 0.003259754 5 6 0.004042278 -0.004354108 -0.004418391 6 6 0.004873329 0.001800054 0.005416266 7 1 0.000531094 0.000906501 0.000972821 8 1 0.001206856 0.000156224 0.000979364 9 1 0.001067342 0.000237328 -0.000673170 10 1 -0.000169292 -0.001072726 -0.001739681 11 1 -0.001339230 0.000120565 -0.000588673 12 1 0.000005618 -0.001194080 0.000325149 13 1 0.000351896 -0.000507261 0.001676237 14 1 -0.000427270 0.000289492 -0.000814564 15 1 -0.000914653 -0.000336165 0.000556327 16 1 0.000641588 0.000241351 -0.001419143 ------------------------------------------------------------------- Cartesian Forces: Max 0.006712328 RMS 0.002427085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006904253 RMS 0.001321489 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 12 11 Trust test=-4.29D-01 RLast= 9.02D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00204 0.00283 0.00361 0.01546 0.01573 Eigenvalues --- 0.02739 0.02870 0.02873 0.02902 0.03761 Eigenvalues --- 0.04243 0.04558 0.05457 0.09572 0.10273 Eigenvalues --- 0.12633 0.13140 0.14041 0.15999 0.16002 Eigenvalues --- 0.16004 0.16047 0.16198 0.21685 0.21844 Eigenvalues --- 0.21981 0.22012 0.28595 0.30947 0.31913 Eigenvalues --- 0.31914 0.31944 0.32196 0.33185 0.33257 Eigenvalues --- 0.33514 0.33563 0.33701 0.34066 0.39096 Eigenvalues --- 0.57110 0.734881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.31819728D-04. Quartic linear search produced a step of -0.63410. Iteration 1 RMS(Cart)= 0.10027072 RMS(Int)= 0.00890510 Iteration 2 RMS(Cart)= 0.01403197 RMS(Int)= 0.00010021 Iteration 3 RMS(Cart)= 0.00016656 RMS(Int)= 0.00000492 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85977 -0.00037 0.00140 -0.00187 -0.00047 2.85930 R2 2.91512 0.00093 0.00084 0.00079 0.00163 2.91675 R3 2.05715 -0.00126 -0.00061 -0.00223 -0.00284 2.05431 R4 2.05859 -0.00117 -0.00116 -0.00191 -0.00307 2.05552 R5 2.47879 0.00669 0.00265 0.00570 0.00835 2.48714 R6 2.03826 -0.00125 -0.00072 -0.00237 -0.00309 2.03517 R7 2.85402 0.00003 0.00362 -0.00360 0.00002 2.85404 R8 2.05498 -0.00167 -0.00046 -0.00226 -0.00271 2.05227 R9 2.05220 -0.00125 -0.00104 -0.00237 -0.00341 2.04879 R10 2.47757 0.00690 0.00267 0.00617 0.00883 2.48640 R11 2.03770 -0.00104 -0.00051 -0.00187 -0.00239 2.03531 R12 2.03261 -0.00173 -0.00070 -0.00320 -0.00390 2.02871 R13 2.03322 -0.00073 -0.00025 -0.00197 -0.00222 2.03100 R14 2.02986 -0.00109 -0.00051 -0.00220 -0.00271 2.02715 R15 2.03244 -0.00152 -0.00073 -0.00286 -0.00359 2.02884 A1 2.01310 -0.00010 -0.00183 -0.00071 -0.00254 2.01056 A2 1.90231 -0.00026 -0.00227 -0.00140 -0.00367 1.89864 A3 1.89651 -0.00006 -0.00155 -0.00138 -0.00293 1.89358 A4 1.89287 0.00013 0.00077 0.00161 0.00238 1.89525 A5 1.90507 -0.00012 -0.00177 0.00012 -0.00165 1.90342 A6 1.84685 0.00047 0.00749 0.00202 0.00950 1.85635 A7 2.21224 0.00027 -0.00032 0.00119 0.00087 2.21311 A8 1.99614 -0.00041 -0.00016 -0.00013 -0.00029 1.99584 A9 2.07480 0.00013 0.00048 -0.00105 -0.00058 2.07422 A10 1.92902 0.00058 0.00482 0.00222 0.00704 1.93606 A11 1.90124 0.00020 -0.00164 0.00186 0.00023 1.90146 A12 1.91310 -0.00019 -0.00102 0.00163 0.00061 1.91371 A13 1.92232 -0.00088 -0.00338 -0.00662 -0.01000 1.91232 A14 1.92048 -0.00014 -0.00199 -0.00137 -0.00338 1.91710 A15 1.87685 0.00043 0.00315 0.00233 0.00547 1.88232 A16 2.18024 -0.00127 -0.00023 -0.00262 -0.00286 2.17737 A17 2.01447 0.00071 0.00122 0.00187 0.00308 2.01755 A18 2.08800 0.00056 -0.00071 0.00093 0.00020 2.08820 A19 2.12621 0.00018 0.00054 -0.00042 0.00011 2.12632 A20 2.12338 0.00053 0.00219 0.00035 0.00253 2.12592 A21 2.03357 -0.00070 -0.00272 0.00012 -0.00261 2.03095 A22 2.14363 0.00008 0.00002 -0.00009 -0.00007 2.14356 A23 2.11390 0.00039 0.00095 0.00010 0.00105 2.11495 A24 2.02565 -0.00047 -0.00097 -0.00001 -0.00098 2.02468 D1 -0.05153 0.00002 -0.01486 0.01762 0.00276 -0.04877 D2 3.09513 0.00002 -0.01465 0.01722 0.00257 3.09771 D3 2.08191 -0.00008 -0.01688 0.01814 0.00126 2.08317 D4 -1.05461 -0.00008 -0.01668 0.01775 0.00107 -1.05354 D5 -2.19647 0.00030 -0.01006 0.01904 0.00898 -2.18749 D6 0.95019 0.00030 -0.00985 0.01865 0.00880 0.95899 D7 -3.08369 0.00013 -0.01127 -0.01006 -0.02133 -3.10502 D8 -0.96942 -0.00047 -0.01350 -0.01566 -0.02917 -0.99859 D9 1.07979 0.00005 -0.01123 -0.01085 -0.02208 1.05771 D10 1.06101 0.00043 -0.00763 -0.00898 -0.01661 1.04441 D11 -3.10790 -0.00017 -0.00986 -0.01459 -0.02444 -3.13234 D12 -1.05869 0.00036 -0.00759 -0.00977 -0.01736 -1.07605 D13 -0.94330 -0.00013 -0.01598 -0.01229 -0.02828 -0.97158 D14 1.17097 -0.00073 -0.01821 -0.01790 -0.03611 1.13486 D15 -3.06300 -0.00020 -0.01594 -0.01308 -0.02903 -3.09203 D16 0.00460 -0.00001 0.00167 -0.00128 0.00039 0.00499 D17 -3.13683 0.00000 0.00098 -0.00102 -0.00004 -3.13686 D18 3.14092 -0.00001 0.00145 -0.00087 0.00058 3.14150 D19 -0.00050 0.00000 0.00076 -0.00060 0.00016 -0.00035 D20 -1.76408 -0.00051 -0.24014 0.00516 -0.23498 -1.99906 D21 1.34387 -0.00040 -0.22515 0.01132 -0.21383 1.13003 D22 2.41740 -0.00056 -0.23898 0.00571 -0.23327 2.18413 D23 -0.75784 -0.00045 -0.22400 0.01187 -0.21212 -0.96996 D24 0.35125 -0.00046 -0.23958 0.00774 -0.23185 0.11940 D25 -2.82398 -0.00035 -0.22459 0.01390 -0.21070 -3.03469 D26 3.10882 0.00004 0.01674 0.00481 0.02155 3.13037 D27 -0.04146 0.00021 0.01805 0.01078 0.02882 -0.01264 D28 0.00219 -0.00007 0.00116 -0.00160 -0.00044 0.00175 D29 3.13509 0.00010 0.00246 0.00437 0.00683 -3.14126 Item Value Threshold Converged? Maximum Force 0.006904 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.417414 0.001800 NO RMS Displacement 0.111367 0.001200 NO Predicted change in Energy=-1.847641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114428 -0.140968 -0.053965 2 6 0 0.042102 -0.185638 1.456722 3 6 0 1.468451 0.320476 -0.633630 4 6 0 1.417945 0.378366 -2.141966 5 6 0 2.119457 -0.391413 -2.946023 6 6 0 1.017548 0.075533 2.300831 7 1 0 -0.110743 -1.130151 -0.444594 8 1 0 -0.670748 0.518118 -0.417650 9 1 0 -0.921052 -0.468178 1.847061 10 1 0 1.703670 1.304743 -0.239527 11 1 0 2.251183 -0.359824 -0.317479 12 1 0 0.740585 1.105481 -2.557303 13 1 0 2.039229 -0.316762 -4.013961 14 1 0 2.805036 -1.128386 -2.569246 15 1 0 2.000899 0.362302 1.982225 16 1 0 0.866499 0.011407 3.361834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513077 0.000000 3 C 1.543477 2.580735 0.000000 4 C 2.515673 3.893790 1.510292 0.000000 5 C 3.528011 4.872567 2.505545 1.315745 0.000000 6 C 2.531316 1.316140 2.978988 4.471070 5.381609 7 H 1.087095 2.128490 2.152651 2.737440 3.431715 8 H 1.087732 2.125253 2.159139 2.712090 3.873649 9 H 2.189334 1.076967 3.533486 4.701051 5.676640 10 H 2.156433 2.803445 1.086013 2.135202 3.221016 11 H 2.164038 2.838692 1.084172 2.137280 2.632032 12 H 2.865730 4.274022 2.201485 1.077040 2.071975 13 H 4.406510 5.825297 3.486905 2.091306 1.073547 14 H 3.813268 4.973028 2.762657 2.092102 1.074760 15 H 2.821015 2.100781 2.669822 4.165219 4.986960 16 H 3.500930 2.085164 4.052357 5.543516 6.443696 6 7 8 9 10 6 C 0.000000 7 H 3.203758 0.000000 8 H 3.230536 1.741012 0.000000 9 H 2.063903 2.519224 2.482810 0.000000 10 H 2.904331 3.043493 2.507662 3.792923 0.000000 11 H 2.926933 2.487620 3.052621 3.841881 1.754032 12 H 4.973828 3.191606 2.629633 4.963452 2.517801 13 H 6.408926 4.245511 4.579787 6.567935 4.121678 14 H 5.325616 3.607758 4.406974 5.815787 3.544110 15 H 1.072719 3.546251 3.594632 3.040685 2.431609 16 H 1.073618 4.092316 4.111494 2.391626 3.917062 11 12 13 14 15 11 H 0.000000 12 H 3.073407 0.000000 13 H 3.702805 2.414768 0.000000 14 H 2.442928 3.041753 1.825485 0.000000 15 H 2.423375 4.769488 6.034638 4.856406 0.000000 16 H 3.948735 6.020717 7.475650 6.343089 1.820251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.532231 0.814785 -0.091881 2 6 0 -2.000757 0.459953 -0.175125 3 6 0 0.404293 -0.349756 0.294237 4 6 0 1.835548 0.120933 0.398834 5 6 0 2.812386 -0.266819 -0.392759 6 6 0 -2.535113 -0.730651 -0.004396 7 1 0 -0.213193 1.212321 -1.052067 8 1 0 -0.412328 1.620834 0.628583 9 1 0 -2.646240 1.291231 -0.403572 10 1 0 0.084821 -0.757529 1.248745 11 1 0 0.329450 -1.138487 -0.445851 12 1 0 2.035023 0.833540 1.181406 13 1 0 3.812824 0.106531 -0.282146 14 1 0 2.652301 -0.975668 -1.184602 15 1 0 -1.952701 -1.601840 0.224847 16 1 0 -3.594710 -0.881602 -0.088802 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5347516 1.5422043 1.4514105 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3520946863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690954798 A.U. after 12 cycles Convg = 0.9889D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449972 -0.000276953 -0.000356146 2 6 -0.000283236 -0.000143464 -0.000172624 3 6 0.000290680 -0.000116470 0.000137592 4 6 -0.000033377 0.000458473 0.000429653 5 6 0.000139602 -0.000400103 -0.000249304 6 6 0.000269675 0.000250298 0.000374233 7 1 -0.000004438 0.000215338 0.000098928 8 1 0.000142643 0.000074538 0.000121360 9 1 0.000095119 -0.000126975 -0.000139155 10 1 -0.000038343 0.000010155 -0.000179540 11 1 -0.000176939 0.000064831 -0.000168418 12 1 -0.000044724 -0.000052999 0.000193565 13 1 0.000049383 -0.000086666 0.000128367 14 1 -0.000000967 0.000108226 -0.000117113 15 1 -0.000027192 -0.000020770 0.000038357 16 1 0.000072086 0.000042539 -0.000139756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458473 RMS 0.000200469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000467185 RMS 0.000128245 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 12 11 13 Trust test= 1.08D+00 RLast= 3.57D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00212 0.00251 0.00338 0.01570 0.01580 Eigenvalues --- 0.02795 0.02866 0.02873 0.02916 0.03796 Eigenvalues --- 0.04241 0.04709 0.05450 0.09570 0.10348 Eigenvalues --- 0.12650 0.13123 0.13945 0.15999 0.16002 Eigenvalues --- 0.16020 0.16049 0.16211 0.21628 0.21919 Eigenvalues --- 0.21987 0.22127 0.28574 0.30951 0.31904 Eigenvalues --- 0.31910 0.31977 0.32190 0.32982 0.33211 Eigenvalues --- 0.33494 0.33564 0.33676 0.33877 0.37777 Eigenvalues --- 0.57113 0.721031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.27845203D-05. Quartic linear search produced a step of 0.06028. Iteration 1 RMS(Cart)= 0.01462252 RMS(Int)= 0.00012583 Iteration 2 RMS(Cart)= 0.00020047 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85930 -0.00004 -0.00016 -0.00051 -0.00067 2.85863 R2 2.91675 0.00009 0.00002 -0.00062 -0.00060 2.91614 R3 2.05431 -0.00023 -0.00011 -0.00053 -0.00065 2.05366 R4 2.05552 -0.00010 -0.00008 0.00010 0.00002 2.05554 R5 2.48714 0.00046 0.00025 0.00011 0.00036 2.48751 R6 2.03517 -0.00010 -0.00012 -0.00020 -0.00031 2.03486 R7 2.85404 -0.00039 -0.00034 -0.00071 -0.00105 2.85299 R8 2.05227 -0.00006 -0.00012 0.00001 -0.00011 2.05215 R9 2.04879 -0.00022 -0.00011 -0.00047 -0.00058 2.04821 R10 2.48640 0.00047 0.00028 0.00017 0.00045 2.48685 R11 2.03531 -0.00008 -0.00009 -0.00026 -0.00035 2.03496 R12 2.02871 -0.00014 -0.00017 -0.00023 -0.00040 2.02831 R13 2.03100 -0.00012 -0.00011 -0.00034 -0.00045 2.03055 R14 2.02715 -0.00004 -0.00011 -0.00008 -0.00019 2.02696 R15 2.02884 -0.00015 -0.00015 -0.00031 -0.00046 2.02839 A1 2.01056 -0.00020 0.00002 -0.00069 -0.00066 2.00989 A2 1.89864 0.00007 -0.00001 0.00037 0.00036 1.89900 A3 1.89358 0.00001 -0.00003 -0.00044 -0.00047 1.89311 A4 1.89525 0.00004 0.00007 0.00030 0.00037 1.89563 A5 1.90342 0.00008 0.00007 0.00035 0.00042 1.90384 A6 1.85635 0.00001 -0.00014 0.00016 0.00002 1.85638 A7 2.21311 -0.00003 0.00008 0.00004 0.00012 2.21324 A8 1.99584 -0.00010 0.00000 -0.00056 -0.00057 1.99528 A9 2.07422 0.00012 -0.00008 0.00053 0.00045 2.07467 A10 1.93606 -0.00012 -0.00003 -0.00062 -0.00066 1.93540 A11 1.90146 0.00010 0.00017 0.00112 0.00129 1.90275 A12 1.91371 0.00005 0.00013 0.00005 0.00018 1.91390 A13 1.91232 -0.00006 -0.00028 -0.00086 -0.00114 1.91118 A14 1.91710 -0.00001 -0.00001 -0.00031 -0.00032 1.91678 A15 1.88232 0.00004 0.00003 0.00067 0.00069 1.88301 A16 2.17737 0.00002 -0.00015 -0.00011 -0.00026 2.17711 A17 2.01755 -0.00019 0.00007 -0.00067 -0.00060 2.01694 A18 2.08820 0.00017 0.00008 0.00073 0.00080 2.08900 A19 2.12632 0.00006 -0.00004 0.00020 0.00015 2.12647 A20 2.12592 0.00005 -0.00006 0.00005 -0.00001 2.12591 A21 2.03095 -0.00011 0.00010 -0.00025 -0.00015 2.03081 A22 2.14356 0.00000 -0.00001 -0.00010 -0.00011 2.14345 A23 2.11495 0.00006 -0.00003 0.00018 0.00015 2.11510 A24 2.02468 -0.00006 0.00003 -0.00007 -0.00004 2.02463 D1 -0.04877 0.00012 0.00158 0.03204 0.03362 -0.01515 D2 3.09771 0.00009 0.00155 0.02979 0.03133 3.12904 D3 2.08317 0.00008 0.00168 0.03224 0.03392 2.11710 D4 -1.05354 0.00006 0.00165 0.02999 0.03164 -1.02190 D5 -2.18749 0.00014 0.00150 0.03240 0.03390 -2.15359 D6 0.95899 0.00012 0.00147 0.03014 0.03161 0.99060 D7 -3.10502 0.00003 -0.00021 -0.00323 -0.00345 -3.10847 D8 -0.99859 -0.00006 -0.00047 -0.00397 -0.00444 -1.00303 D9 1.05771 0.00008 -0.00026 -0.00248 -0.00274 1.05497 D10 1.04441 0.00004 -0.00028 -0.00347 -0.00375 1.04066 D11 -3.13234 -0.00004 -0.00054 -0.00421 -0.00474 -3.13709 D12 -1.07605 0.00010 -0.00032 -0.00271 -0.00304 -1.07909 D13 -0.97158 -0.00004 -0.00019 -0.00402 -0.00421 -0.97579 D14 1.13486 -0.00013 -0.00045 -0.00475 -0.00520 1.12966 D15 -3.09203 0.00001 -0.00023 -0.00326 -0.00350 -3.09553 D16 0.00499 -0.00002 -0.00014 -0.00232 -0.00245 0.00253 D17 -3.13686 -0.00003 -0.00010 -0.00231 -0.00241 -3.13927 D18 3.14150 0.00000 -0.00010 0.00002 -0.00008 3.14142 D19 -0.00035 -0.00001 -0.00006 0.00003 -0.00003 -0.00038 D20 -1.99906 0.00004 0.00866 -0.00452 0.00414 -1.99492 D21 1.13003 -0.00003 0.00851 -0.00913 -0.00062 1.12941 D22 2.18413 0.00003 0.00866 -0.00496 0.00370 2.18782 D23 -0.96996 -0.00004 0.00851 -0.00957 -0.00107 -0.97103 D24 0.11940 0.00002 0.00880 -0.00507 0.00373 0.12313 D25 -3.03469 -0.00005 0.00865 -0.00968 -0.00103 -3.03572 D26 3.13037 -0.00006 -0.00029 -0.00258 -0.00287 3.12750 D27 -0.01264 -0.00010 0.00002 -0.00469 -0.00467 -0.01731 D28 0.00175 0.00002 -0.00014 0.00222 0.00208 0.00383 D29 -3.14126 -0.00002 0.00018 0.00010 0.00028 -3.14098 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.067726 0.001800 NO RMS Displacement 0.014633 0.001200 NO Predicted change in Energy=-1.214324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115421 -0.139574 -0.054979 2 6 0 0.044641 -0.194762 1.455080 3 6 0 1.472407 0.315449 -0.631933 4 6 0 1.421956 0.380171 -2.139436 5 6 0 2.115140 -0.393993 -2.946888 6 6 0 1.013301 0.086522 2.300840 7 1 0 -0.118208 -1.123532 -0.452817 8 1 0 -0.664963 0.528642 -0.412300 9 1 0 -0.911583 -0.502054 1.843288 10 1 0 1.714659 1.296733 -0.234833 11 1 0 2.250309 -0.371524 -0.319357 12 1 0 0.748795 1.113154 -2.550780 13 1 0 2.033668 -0.316113 -4.014291 14 1 0 2.795882 -1.136728 -2.573346 15 1 0 1.989460 0.398141 1.983795 16 1 0 0.863601 0.014572 3.361288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512724 0.000000 3 C 1.543157 2.579623 0.000000 4 C 2.514385 3.892055 1.509735 0.000000 5 C 3.525159 4.868674 2.505081 1.315984 0.000000 6 C 2.531243 1.316333 2.977305 4.468700 5.383641 7 H 1.086752 2.128193 2.152396 2.734577 3.426436 8 H 1.087745 2.124608 2.159176 2.712982 3.873547 9 H 2.188504 1.076801 3.532484 4.699556 5.667321 10 H 2.157056 2.805231 1.085953 2.133840 3.220898 11 H 2.163665 2.836343 1.083867 2.136329 2.631101 12 H 2.863479 4.272398 2.200436 1.076853 2.072509 13 H 4.403066 5.821080 3.486292 2.091431 1.073337 14 H 3.810690 4.968384 2.762152 2.092112 1.074522 15 H 2.820950 2.100808 2.667623 4.162141 4.995489 16 H 3.500631 2.085221 4.050554 5.541064 6.444095 6 7 8 9 10 6 C 0.000000 7 H 3.213592 0.000000 8 H 3.220740 1.740764 0.000000 9 H 2.064208 2.507545 2.492155 0.000000 10 H 2.895885 3.043781 2.506802 3.801496 0.000000 11 H 2.933501 2.488615 3.052499 3.832967 1.754180 12 H 4.966100 3.186833 2.629346 4.967251 2.515989 13 H 6.409692 4.238702 4.579363 6.558988 4.121571 14 H 5.332131 3.603989 4.406928 5.801273 3.543927 15 H 1.072619 3.562981 3.578304 3.040748 2.409418 16 H 1.073377 4.099589 4.103747 2.392176 3.911563 11 12 13 14 15 11 H 0.000000 12 H 3.072143 0.000000 13 H 3.701694 2.415693 0.000000 14 H 2.442058 3.041881 1.825021 0.000000 15 H 2.442322 4.755298 6.040625 4.875825 0.000000 16 H 3.952111 6.014367 7.475131 6.346580 1.819937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.530767 0.815592 -0.079603 2 6 0 -1.998164 0.461850 -0.179332 3 6 0 0.403520 -0.357319 0.284706 4 6 0 1.833948 0.110718 0.403520 5 6 0 2.812236 -0.257211 -0.396101 6 6 0 -2.536600 -0.726548 -0.004610 7 1 0 -0.206454 1.235683 -1.027957 8 1 0 -0.416066 1.604631 0.660296 9 1 0 -2.639055 1.292394 -0.422138 10 1 0 0.082389 -0.785210 1.229733 11 1 0 0.331191 -1.129748 -0.472189 12 1 0 2.030288 0.806983 1.201192 13 1 0 3.811772 0.115146 -0.276390 14 1 0 2.654383 -0.949213 -1.202831 15 1 0 -1.958318 -1.596593 0.238540 16 1 0 -3.595176 -0.876568 -0.099737 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5518865 1.5426047 1.4527340 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3997917836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690968869 A.U. after 10 cycles Convg = 0.4178D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328064 -0.000155937 -0.000204386 2 6 -0.000101384 -0.000058271 0.000098485 3 6 0.000361054 0.000157802 -0.000066139 4 6 -0.000136490 -0.000095447 0.000027516 5 6 0.000030163 0.000088080 -0.000052227 6 6 0.000056549 0.000094224 0.000075534 7 1 0.000054906 0.000048356 0.000047447 8 1 0.000079528 0.000086364 0.000037917 9 1 -0.000011257 -0.000072013 -0.000005237 10 1 -0.000058313 -0.000004919 -0.000045453 11 1 -0.000063571 -0.000039714 0.000080036 12 1 -0.000016266 0.000075436 0.000011187 13 1 0.000029677 -0.000045584 -0.000028106 14 1 0.000040723 -0.000065383 -0.000027461 15 1 0.000039392 -0.000031495 0.000019771 16 1 0.000023353 0.000018501 0.000031117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361054 RMS 0.000100144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000222770 RMS 0.000059601 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 12 11 13 14 Trust test= 1.16D+00 RLast= 8.16D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00184 0.00209 0.00344 0.01572 0.01669 Eigenvalues --- 0.02832 0.02871 0.02888 0.02924 0.03800 Eigenvalues --- 0.04245 0.04752 0.05456 0.09589 0.10592 Eigenvalues --- 0.12614 0.13139 0.13987 0.16001 0.16007 Eigenvalues --- 0.16026 0.16050 0.16254 0.21721 0.21941 Eigenvalues --- 0.22128 0.22308 0.28733 0.31163 0.31840 Eigenvalues --- 0.31899 0.32051 0.32160 0.33152 0.33221 Eigenvalues --- 0.33484 0.33563 0.33670 0.33890 0.37898 Eigenvalues --- 0.57119 0.715871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.17936466D-06. Quartic linear search produced a step of 0.19786. Iteration 1 RMS(Cart)= 0.00509884 RMS(Int)= 0.00001644 Iteration 2 RMS(Cart)= 0.00003173 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85863 0.00022 -0.00013 0.00104 0.00091 2.85954 R2 2.91614 0.00022 -0.00012 0.00103 0.00091 2.91706 R3 2.05366 -0.00007 -0.00013 -0.00016 -0.00028 2.05338 R4 2.05554 -0.00002 0.00000 0.00007 0.00008 2.05562 R5 2.48751 0.00019 0.00007 0.00008 0.00015 2.48766 R6 2.03486 0.00003 -0.00006 0.00018 0.00012 2.03498 R7 2.85299 0.00007 -0.00021 0.00044 0.00024 2.85322 R8 2.05215 -0.00003 -0.00002 -0.00002 -0.00004 2.05211 R9 2.04821 0.00000 -0.00011 0.00016 0.00004 2.04825 R10 2.48685 0.00013 0.00009 -0.00005 0.00004 2.48689 R11 2.03496 0.00006 -0.00007 0.00027 0.00020 2.03516 R12 2.02831 0.00002 -0.00008 0.00027 0.00019 2.02850 R13 2.03055 0.00006 -0.00009 0.00028 0.00019 2.03074 R14 2.02696 0.00002 -0.00004 0.00014 0.00010 2.02706 R15 2.02839 0.00003 -0.00009 0.00024 0.00015 2.02854 A1 2.00989 0.00005 -0.00013 0.00038 0.00025 2.01014 A2 1.89900 -0.00002 0.00007 -0.00040 -0.00033 1.89867 A3 1.89311 0.00000 -0.00009 -0.00021 -0.00030 1.89281 A4 1.89563 -0.00003 0.00007 -0.00025 -0.00017 1.89545 A5 1.90384 -0.00005 0.00008 -0.00061 -0.00053 1.90331 A6 1.85638 0.00006 0.00000 0.00117 0.00118 1.85755 A7 2.21324 0.00002 0.00002 0.00009 0.00011 2.21335 A8 1.99528 -0.00002 -0.00011 -0.00020 -0.00032 1.99496 A9 2.07467 0.00001 0.00009 0.00012 0.00021 2.07487 A10 1.93540 -0.00004 -0.00013 -0.00036 -0.00049 1.93491 A11 1.90275 0.00001 0.00026 -0.00011 0.00015 1.90290 A12 1.91390 -0.00007 0.00004 -0.00070 -0.00066 1.91323 A13 1.91118 -0.00001 -0.00023 -0.00044 -0.00066 1.91051 A14 1.91678 0.00009 -0.00006 0.00093 0.00087 1.91764 A15 1.88301 0.00003 0.00014 0.00070 0.00084 1.88385 A16 2.17711 0.00007 -0.00005 0.00045 0.00040 2.17751 A17 2.01694 -0.00007 -0.00012 -0.00061 -0.00073 2.01621 A18 2.08900 0.00000 0.00016 0.00021 0.00037 2.08937 A19 2.12647 0.00004 0.00003 0.00036 0.00039 2.12686 A20 2.12591 0.00003 0.00000 0.00043 0.00043 2.12634 A21 2.03081 -0.00007 -0.00003 -0.00079 -0.00082 2.02999 A22 2.14345 0.00002 -0.00002 0.00014 0.00012 2.14358 A23 2.11510 0.00002 0.00003 0.00030 0.00033 2.11543 A24 2.02463 -0.00004 -0.00001 -0.00044 -0.00045 2.02418 D1 -0.01515 0.00001 0.00665 0.00574 0.01239 -0.00276 D2 3.12904 0.00002 0.00620 0.00598 0.01218 3.14122 D3 2.11710 -0.00001 0.00671 0.00537 0.01208 2.12918 D4 -1.02190 0.00000 0.00626 0.00561 0.01187 -1.01002 D5 -2.15359 0.00005 0.00671 0.00643 0.01314 -2.14045 D6 0.99060 0.00005 0.00625 0.00667 0.01293 1.00353 D7 -3.10847 0.00001 -0.00068 -0.00549 -0.00618 -3.11465 D8 -1.00303 -0.00002 -0.00088 -0.00634 -0.00722 -1.01024 D9 1.05497 -0.00003 -0.00054 -0.00596 -0.00650 1.04847 D10 1.04066 0.00003 -0.00074 -0.00504 -0.00579 1.03487 D11 -3.13709 -0.00001 -0.00094 -0.00589 -0.00682 3.13927 D12 -1.07909 -0.00001 -0.00060 -0.00551 -0.00611 -1.08520 D13 -0.97579 0.00000 -0.00083 -0.00597 -0.00680 -0.98259 D14 1.12966 -0.00003 -0.00103 -0.00681 -0.00784 1.12182 D15 -3.09553 -0.00003 -0.00069 -0.00644 -0.00713 -3.10266 D16 0.00253 -0.00003 -0.00049 -0.00152 -0.00201 0.00052 D17 -3.13927 -0.00001 -0.00048 -0.00038 -0.00086 -3.14013 D18 3.14142 -0.00004 -0.00002 -0.00178 -0.00179 3.13963 D19 -0.00038 -0.00001 -0.00001 -0.00064 -0.00064 -0.00102 D20 -1.99492 -0.00001 0.00082 -0.00396 -0.00314 -1.99805 D21 1.12941 0.00002 -0.00012 -0.00035 -0.00047 1.12894 D22 2.18782 0.00001 0.00073 -0.00330 -0.00257 2.18525 D23 -0.97103 0.00005 -0.00021 0.00030 0.00009 -0.97094 D24 0.12313 -0.00007 0.00074 -0.00445 -0.00371 0.11942 D25 -3.03572 -0.00003 -0.00020 -0.00085 -0.00105 -3.03677 D26 3.12750 0.00001 -0.00057 0.00172 0.00115 3.12865 D27 -0.01731 0.00003 -0.00092 0.00336 0.00243 -0.01488 D28 0.00383 -0.00003 0.00041 -0.00202 -0.00160 0.00223 D29 -3.14098 -0.00001 0.00006 -0.00038 -0.00032 -3.14130 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.023832 0.001800 NO RMS Displacement 0.005099 0.001200 NO Predicted change in Energy=-1.992865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114408 -0.136596 -0.054912 2 6 0 0.045506 -0.198090 1.455470 3 6 0 1.472690 0.315575 -0.632348 4 6 0 1.421882 0.378417 -2.140044 5 6 0 2.115842 -0.395488 -2.947110 6 6 0 1.012563 0.088059 2.301560 7 1 0 -0.123449 -1.117933 -0.456293 8 1 0 -0.663409 0.536975 -0.407874 9 1 0 -0.907991 -0.514665 1.843102 10 1 0 1.716185 1.297338 -0.237260 11 1 0 2.248945 -0.372583 -0.318209 12 1 0 0.749222 1.111977 -2.551459 13 1 0 2.034841 -0.318288 -4.014698 14 1 0 2.796344 -1.138585 -2.573568 15 1 0 1.986460 0.407315 1.984972 16 1 0 0.864448 0.011678 3.362003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513203 0.000000 3 C 1.543639 2.580638 0.000000 4 C 2.514459 3.892878 1.509860 0.000000 5 C 3.526694 4.869083 2.505469 1.316003 0.000000 6 C 2.531820 1.316415 2.978473 4.469866 5.385126 7 H 1.086602 2.128261 2.152580 2.731690 3.426444 8 H 1.087787 2.124837 2.159243 2.715511 3.878331 9 H 2.188766 1.076863 3.533383 4.700145 5.666031 10 H 2.157570 2.809414 1.085930 2.133452 3.220042 11 H 2.163623 2.833995 1.083889 2.137081 2.632368 12 H 2.862634 4.273988 2.200148 1.076961 2.072834 13 H 4.404654 5.821910 3.486845 2.091756 1.073436 14 H 3.813186 4.968379 2.763145 2.092458 1.074620 15 H 2.821622 2.100998 2.668847 4.163574 4.998667 16 H 3.501407 2.085554 4.051809 5.542360 6.444896 6 7 8 9 10 6 C 0.000000 7 H 3.217249 0.000000 8 H 3.217365 1.741443 0.000000 9 H 2.064458 2.503329 2.496530 0.000000 10 H 2.898801 3.043971 2.503942 3.807566 0.000000 11 H 2.933261 2.490555 3.052400 3.828537 1.754714 12 H 4.966845 3.181788 2.630801 4.970361 2.514934 13 H 6.411341 4.237911 4.584890 6.558403 4.120780 14 H 5.334173 3.606726 4.412213 5.798133 3.543839 15 H 1.072674 3.569016 3.572721 3.041056 2.409047 16 H 1.073457 4.102602 4.101494 2.392830 3.915746 11 12 13 14 15 11 H 0.000000 12 H 3.072539 0.000000 13 H 3.703083 2.416515 0.000000 14 H 2.443982 3.042404 1.824727 0.000000 15 H 2.445769 4.754632 6.043582 4.881189 0.000000 16 H 3.950753 6.016059 7.476257 6.347151 1.819795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.531144 0.816342 -0.075637 2 6 0 -1.998239 0.461358 -0.182427 3 6 0 0.403937 -0.357782 0.284751 4 6 0 1.834443 0.110700 0.402451 5 6 0 2.812725 -0.257309 -0.397172 6 6 0 -2.537522 -0.726198 -0.004014 7 1 0 -0.204489 1.242181 -1.020444 8 1 0 -0.420082 1.600501 0.670044 9 1 0 -2.637671 1.290504 -0.433975 10 1 0 0.084912 -0.787269 1.229742 11 1 0 0.329792 -1.128226 -0.474020 12 1 0 2.030842 0.805667 1.201384 13 1 0 3.812556 0.114593 -0.277621 14 1 0 2.654956 -0.948252 -1.204956 15 1 0 -1.960437 -1.595114 0.246156 16 1 0 -3.595583 -0.877253 -0.104024 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5454378 1.5418144 1.4521579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3636399846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690970324 A.U. after 9 cycles Convg = 0.5959D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086257 -0.000018847 0.000033027 2 6 -0.000009923 -0.000016712 -0.000037562 3 6 0.000038271 -0.000023837 -0.000027632 4 6 0.000047518 0.000122868 0.000077787 5 6 -0.000028604 -0.000091058 -0.000115581 6 6 0.000072888 -0.000017373 0.000040069 7 1 0.000005388 0.000029010 -0.000005184 8 1 0.000020587 -0.000038559 0.000000634 9 1 0.000009993 0.000038568 -0.000003322 10 1 -0.000002835 -0.000044016 0.000031210 11 1 -0.000027794 0.000026828 0.000008300 12 1 -0.000000177 -0.000044152 -0.000027232 13 1 -0.000008985 0.000017275 0.000046925 14 1 0.000011126 0.000034379 0.000026170 15 1 -0.000023680 0.000026458 -0.000013410 16 1 -0.000017517 -0.000000832 -0.000034200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122868 RMS 0.000042238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115143 RMS 0.000027245 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 12 11 13 14 15 Trust test= 7.30D-01 RLast= 3.74D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00194 0.00211 0.00334 0.01574 0.01743 Eigenvalues --- 0.02833 0.02870 0.02926 0.03049 0.03799 Eigenvalues --- 0.04236 0.04900 0.05482 0.09584 0.10416 Eigenvalues --- 0.12653 0.13175 0.14504 0.16000 0.16009 Eigenvalues --- 0.16031 0.16054 0.16303 0.21782 0.21950 Eigenvalues --- 0.22207 0.22639 0.28349 0.31221 0.31785 Eigenvalues --- 0.31916 0.32093 0.32141 0.33196 0.33266 Eigenvalues --- 0.33490 0.33563 0.33669 0.33938 0.37823 Eigenvalues --- 0.57130 0.706751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.27740705D-07. Quartic linear search produced a step of -0.21115. Iteration 1 RMS(Cart)= 0.00138884 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85954 -0.00005 -0.00019 0.00005 -0.00014 2.85939 R2 2.91706 0.00002 -0.00019 0.00025 0.00006 2.91712 R3 2.05338 -0.00003 0.00006 -0.00016 -0.00010 2.05328 R4 2.05562 -0.00004 -0.00002 -0.00013 -0.00014 2.05548 R5 2.48766 0.00002 -0.00003 0.00015 0.00012 2.48778 R6 2.03498 -0.00002 -0.00003 -0.00005 -0.00007 2.03491 R7 2.85322 -0.00001 -0.00005 0.00001 -0.00004 2.85319 R8 2.05211 -0.00003 0.00001 -0.00013 -0.00012 2.05199 R9 2.04825 -0.00003 -0.00001 -0.00011 -0.00012 2.04813 R10 2.48689 0.00004 -0.00001 0.00015 0.00014 2.48702 R11 2.03516 -0.00002 -0.00004 -0.00001 -0.00005 2.03511 R12 2.02850 -0.00004 -0.00004 -0.00012 -0.00016 2.02834 R13 2.03074 -0.00001 -0.00004 0.00002 -0.00002 2.03072 R14 2.02706 -0.00001 -0.00002 -0.00003 -0.00005 2.02701 R15 2.02854 -0.00003 -0.00003 -0.00008 -0.00011 2.02843 A1 2.01014 -0.00012 -0.00005 -0.00041 -0.00047 2.00968 A2 1.89867 0.00005 0.00007 0.00023 0.00030 1.89897 A3 1.89281 0.00003 0.00006 0.00006 0.00012 1.89293 A4 1.89545 0.00002 0.00004 0.00006 0.00010 1.89555 A5 1.90331 0.00004 0.00011 -0.00002 0.00009 1.90341 A6 1.85755 -0.00002 -0.00025 0.00012 -0.00013 1.85743 A7 2.21335 -0.00004 -0.00002 -0.00010 -0.00012 2.21323 A8 1.99496 0.00002 0.00007 0.00006 0.00013 1.99509 A9 2.07487 0.00002 -0.00004 0.00004 0.00000 2.07487 A10 1.93491 0.00002 0.00010 0.00008 0.00019 1.93510 A11 1.90290 -0.00003 -0.00003 -0.00022 -0.00025 1.90265 A12 1.91323 -0.00001 0.00014 -0.00025 -0.00011 1.91313 A13 1.91051 0.00002 0.00014 0.00006 0.00020 1.91071 A14 1.91764 0.00001 -0.00018 0.00040 0.00021 1.91786 A15 1.88385 -0.00001 -0.00018 -0.00008 -0.00026 1.88359 A16 2.17751 0.00001 -0.00008 0.00011 0.00003 2.17754 A17 2.01621 0.00003 0.00015 0.00009 0.00025 2.01646 A18 2.08937 -0.00004 -0.00008 -0.00022 -0.00029 2.08908 A19 2.12686 -0.00001 -0.00008 0.00000 -0.00009 2.12677 A20 2.12634 -0.00003 -0.00009 -0.00010 -0.00019 2.12614 A21 2.02999 0.00004 0.00017 0.00010 0.00028 2.03027 A22 2.14358 -0.00001 -0.00003 -0.00002 -0.00004 2.14353 A23 2.11543 -0.00002 -0.00007 -0.00007 -0.00014 2.11528 A24 2.02418 0.00003 0.00010 0.00009 0.00019 2.02437 D1 -0.00276 0.00001 -0.00262 0.00227 -0.00035 -0.00311 D2 3.14122 -0.00001 -0.00257 0.00161 -0.00096 3.14026 D3 2.12918 0.00000 -0.00255 0.00223 -0.00032 2.12886 D4 -1.01002 -0.00002 -0.00251 0.00158 -0.00093 -1.01095 D5 -2.14045 0.00001 -0.00277 0.00253 -0.00024 -2.14069 D6 1.00353 0.00000 -0.00273 0.00188 -0.00085 1.00268 D7 -3.11465 0.00001 0.00130 0.00073 0.00203 -3.11262 D8 -1.01024 0.00003 0.00152 0.00071 0.00223 -1.00801 D9 1.04847 0.00000 0.00137 0.00034 0.00171 1.05018 D10 1.03487 0.00001 0.00122 0.00067 0.00189 1.03676 D11 3.13927 0.00002 0.00144 0.00065 0.00209 3.14137 D12 -1.08520 -0.00001 0.00129 0.00028 0.00157 -1.08363 D13 -0.98259 0.00000 0.00144 0.00050 0.00194 -0.98065 D14 1.12182 0.00002 0.00166 0.00048 0.00214 1.12395 D15 -3.10266 -0.00001 0.00151 0.00011 0.00162 -3.10104 D16 0.00052 0.00002 0.00042 -0.00004 0.00038 0.00091 D17 -3.14013 -0.00001 0.00018 -0.00059 -0.00041 -3.14054 D18 3.13963 0.00003 0.00038 0.00064 0.00101 3.14065 D19 -0.00102 0.00000 0.00014 0.00009 0.00022 -0.00080 D20 -1.99805 0.00000 0.00066 -0.00089 -0.00023 -1.99828 D21 1.12894 -0.00002 0.00010 -0.00156 -0.00146 1.12748 D22 2.18525 0.00002 0.00054 -0.00071 -0.00017 2.18508 D23 -0.97094 -0.00001 -0.00002 -0.00138 -0.00140 -0.97234 D24 0.11942 0.00001 0.00078 -0.00088 -0.00010 0.11933 D25 -3.03677 -0.00002 0.00022 -0.00155 -0.00133 -3.03810 D26 3.12865 -0.00001 -0.00024 -0.00028 -0.00053 3.12812 D27 -0.01488 -0.00004 -0.00051 -0.00092 -0.00143 -0.01631 D28 0.00223 0.00002 0.00034 0.00041 0.00075 0.00298 D29 -3.14130 -0.00001 0.00007 -0.00022 -0.00016 -3.14146 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004073 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-2.760826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114268 -0.137618 -0.054911 2 6 0 0.045303 -0.197776 1.455445 3 6 0 1.472852 0.314163 -0.632030 4 6 0 1.422203 0.378704 -2.139641 5 6 0 2.115847 -0.394692 -2.947584 6 6 0 1.012570 0.088848 2.301232 7 1 0 -0.123520 -1.119146 -0.455717 8 1 0 -0.663391 0.535633 -0.408598 9 1 0 -0.908407 -0.513120 1.843451 10 1 0 1.716970 1.295188 -0.235663 11 1 0 2.248560 -0.374738 -0.318387 12 1 0 0.749164 1.112165 -2.550539 13 1 0 2.034543 -0.316502 -4.014990 14 1 0 2.796853 -1.137623 -2.574663 15 1 0 1.986399 0.407826 1.984241 16 1 0 0.864273 0.013793 3.361683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513126 0.000000 3 C 1.543672 2.580219 0.000000 4 C 2.514633 3.892663 1.509842 0.000000 5 C 3.527033 4.869558 2.505536 1.316076 0.000000 6 C 2.531727 1.316477 2.977692 4.469135 5.385267 7 H 1.086548 2.128371 2.152641 2.732839 3.427681 8 H 1.087711 2.124805 2.159284 2.714929 3.877644 9 H 2.188754 1.076825 3.533100 4.700224 5.666935 10 H 2.157372 2.807714 1.085868 2.133533 3.220142 11 H 2.163527 2.834103 1.083826 2.137172 2.632619 12 H 2.862378 4.273087 2.200274 1.076932 2.072700 13 H 4.404734 5.822099 3.486783 2.091699 1.073350 14 H 3.813846 4.969518 2.763057 2.092404 1.074609 15 H 2.821441 2.101008 2.667842 4.162399 4.998369 16 H 3.501220 2.085477 4.050966 5.541570 6.445164 6 7 8 9 10 6 C 0.000000 7 H 3.217253 0.000000 8 H 3.217397 1.741257 0.000000 9 H 2.064481 2.503894 2.496325 0.000000 10 H 2.896078 3.043819 2.504586 3.805955 0.000000 11 H 2.933426 2.489933 3.052274 3.828725 1.754447 12 H 4.965505 3.182546 2.629755 4.969531 2.515710 13 H 6.411193 4.239092 4.583781 6.559035 4.120887 14 H 5.335002 3.608165 4.411906 5.799887 3.543394 15 H 1.072648 3.568865 3.572591 3.041030 2.405821 16 H 1.073397 4.102661 4.101352 2.392709 3.912794 11 12 13 14 15 11 H 0.000000 12 H 3.072713 0.000000 13 H 3.703251 2.416176 0.000000 14 H 2.444054 3.042228 1.824800 0.000000 15 H 2.446065 4.753007 6.042991 4.881481 0.000000 16 H 3.950965 6.014485 7.476224 6.348293 1.819828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.531254 0.816585 -0.076060 2 6 0 -1.998320 0.461509 -0.181834 3 6 0 0.403691 -0.358062 0.283114 4 6 0 1.834101 0.110128 0.402889 5 6 0 2.813197 -0.256729 -0.396388 6 6 0 -2.537170 -0.726374 -0.003824 7 1 0 -0.205119 1.242912 -1.020765 8 1 0 -0.419546 1.600306 0.669876 9 1 0 -2.638239 1.290772 -0.431592 10 1 0 0.083615 -0.789138 1.226954 11 1 0 0.329972 -1.127245 -0.476888 12 1 0 2.029805 0.804767 1.202239 13 1 0 3.812722 0.115320 -0.275521 14 1 0 2.656259 -0.947431 -1.204525 15 1 0 -1.959656 -1.595218 0.245498 16 1 0 -3.595285 -0.877388 -0.102655 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5495649 1.5419234 1.4521287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3691413252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690970546 A.U. after 8 cycles Convg = 0.4758D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006169 -0.000003539 0.000003561 2 6 0.000030045 0.000026167 0.000029923 3 6 0.000012758 0.000019657 -0.000040591 4 6 0.000010908 -0.000050770 0.000002979 5 6 -0.000000995 0.000029792 0.000038377 6 6 -0.000034599 0.000005072 -0.000038195 7 1 0.000006212 -0.000013981 -0.000005157 8 1 -0.000007543 0.000010576 -0.000000932 9 1 -0.000000361 -0.000008289 0.000007360 10 1 -0.000002966 0.000016295 0.000006364 11 1 0.000007462 -0.000013582 -0.000006817 12 1 -0.000001580 0.000004516 0.000002045 13 1 -0.000004971 0.000003640 -0.000014073 14 1 -0.000007166 -0.000005588 0.000001922 15 1 0.000001773 -0.000010421 0.000001606 16 1 -0.000002806 -0.000009544 0.000011626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050770 RMS 0.000017287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045459 RMS 0.000010984 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 Trust test= 8.06D-01 RLast= 6.90D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00203 0.00214 0.00354 0.01585 0.01779 Eigenvalues --- 0.02836 0.02870 0.02927 0.03312 0.03817 Eigenvalues --- 0.04266 0.04979 0.05549 0.09571 0.10128 Eigenvalues --- 0.12650 0.13139 0.14413 0.15994 0.16006 Eigenvalues --- 0.16050 0.16077 0.16383 0.21788 0.21869 Eigenvalues --- 0.22066 0.23405 0.28075 0.31170 0.31872 Eigenvalues --- 0.31931 0.32145 0.32244 0.33204 0.33270 Eigenvalues --- 0.33474 0.33562 0.33872 0.33975 0.38575 Eigenvalues --- 0.57121 0.724231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.65671983D-08. Quartic linear search produced a step of -0.16275. Iteration 1 RMS(Cart)= 0.00043374 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85939 0.00001 0.00002 0.00000 0.00002 2.85942 R2 2.91712 0.00002 -0.00001 0.00006 0.00005 2.91716 R3 2.05328 0.00001 0.00002 0.00002 0.00004 2.05332 R4 2.05548 0.00001 0.00002 0.00000 0.00002 2.05550 R5 2.48778 -0.00005 -0.00002 -0.00004 -0.00006 2.48772 R6 2.03491 0.00001 0.00001 0.00000 0.00001 2.03492 R7 2.85319 -0.00003 0.00001 -0.00008 -0.00008 2.85311 R8 2.05199 0.00002 0.00002 0.00002 0.00004 2.05203 R9 2.04813 0.00001 0.00002 0.00001 0.00003 2.04816 R10 2.48702 -0.00004 -0.00002 -0.00003 -0.00005 2.48697 R11 2.03511 0.00000 0.00001 0.00000 0.00000 2.03511 R12 2.02834 0.00001 0.00003 0.00001 0.00003 2.02837 R13 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R14 2.02701 0.00000 0.00001 -0.00001 0.00000 2.02701 R15 2.02843 0.00001 0.00002 0.00001 0.00003 2.02845 A1 2.00968 0.00002 0.00008 -0.00004 0.00004 2.00972 A2 1.89897 0.00000 -0.00005 0.00003 -0.00002 1.89895 A3 1.89293 -0.00001 -0.00002 0.00001 -0.00001 1.89292 A4 1.89555 -0.00001 -0.00002 -0.00004 -0.00006 1.89549 A5 1.90341 -0.00001 -0.00002 0.00001 -0.00001 1.90340 A6 1.85743 0.00001 0.00002 0.00003 0.00005 1.85748 A7 2.21323 0.00001 0.00002 0.00001 0.00003 2.21325 A8 1.99509 0.00000 -0.00002 0.00003 0.00001 1.99509 A9 2.07487 -0.00001 0.00000 -0.00004 -0.00004 2.07484 A10 1.93510 -0.00001 -0.00003 -0.00002 -0.00005 1.93505 A11 1.90265 0.00000 0.00004 -0.00005 -0.00001 1.90264 A12 1.91313 0.00001 0.00002 0.00000 0.00002 1.91315 A13 1.91071 0.00001 -0.00003 0.00010 0.00007 1.91078 A14 1.91786 -0.00001 -0.00003 -0.00007 -0.00010 1.91776 A15 1.88359 0.00000 0.00004 0.00003 0.00007 1.88366 A16 2.17754 0.00000 0.00000 0.00001 0.00000 2.17754 A17 2.01646 0.00000 -0.00004 0.00002 -0.00002 2.01644 A18 2.08908 0.00000 0.00005 -0.00003 0.00002 2.08909 A19 2.12677 0.00000 0.00001 -0.00004 -0.00002 2.12675 A20 2.12614 0.00000 0.00003 -0.00002 0.00001 2.12615 A21 2.03027 0.00000 -0.00004 0.00006 0.00001 2.03028 A22 2.14353 0.00000 0.00001 0.00001 0.00002 2.14355 A23 2.11528 -0.00001 0.00002 -0.00005 -0.00002 2.11526 A24 2.02437 0.00000 -0.00003 0.00003 0.00000 2.02437 D1 -0.00311 0.00000 0.00006 -0.00095 -0.00089 -0.00400 D2 3.14026 0.00000 0.00016 -0.00071 -0.00055 3.13971 D3 2.12886 -0.00001 0.00005 -0.00100 -0.00095 2.12791 D4 -1.01095 0.00000 0.00015 -0.00076 -0.00061 -1.01156 D5 -2.14069 -0.00001 0.00004 -0.00095 -0.00091 -2.14160 D6 1.00268 0.00000 0.00014 -0.00071 -0.00057 1.00211 D7 -3.11262 -0.00001 -0.00033 0.00018 -0.00015 -3.11277 D8 -1.00801 0.00000 -0.00036 0.00026 -0.00010 -1.00811 D9 1.05018 0.00000 -0.00028 0.00027 -0.00001 1.05017 D10 1.03676 -0.00001 -0.00031 0.00019 -0.00012 1.03664 D11 3.14137 0.00000 -0.00034 0.00028 -0.00006 3.14130 D12 -1.08363 0.00000 -0.00026 0.00029 0.00003 -1.08360 D13 -0.98065 0.00000 -0.00032 0.00018 -0.00014 -0.98079 D14 1.12395 0.00000 -0.00035 0.00026 -0.00009 1.12387 D15 -3.10104 0.00001 -0.00026 0.00027 0.00001 -3.10103 D16 0.00091 -0.00001 -0.00006 0.00008 0.00002 0.00093 D17 -3.14054 0.00001 0.00007 0.00032 0.00039 -3.14015 D18 3.14065 -0.00001 -0.00017 -0.00016 -0.00033 3.14032 D19 -0.00080 0.00000 -0.00004 0.00007 0.00004 -0.00077 D20 -1.99828 0.00000 0.00004 -0.00002 0.00002 -1.99826 D21 1.12748 0.00000 0.00024 -0.00013 0.00011 1.12759 D22 2.18508 0.00000 0.00003 -0.00002 0.00001 2.18510 D23 -0.97234 0.00000 0.00023 -0.00012 0.00010 -0.97224 D24 0.11933 0.00000 0.00002 -0.00007 -0.00006 0.11927 D25 -3.03810 0.00000 0.00022 -0.00018 0.00003 -3.03807 D26 3.12812 0.00000 0.00009 -0.00005 0.00003 3.12815 D27 -0.01631 0.00001 0.00023 0.00000 0.00024 -0.01608 D28 0.00298 0.00000 -0.00012 0.00006 -0.00006 0.00291 D29 -3.14146 0.00001 0.00003 0.00012 0.00014 -3.14132 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001838 0.001800 NO RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-2.202013D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114264 -0.137489 -0.054926 2 6 0 0.045254 -0.197501 1.455446 3 6 0 1.472768 0.314538 -0.632109 4 6 0 1.422099 0.378657 -2.139697 5 6 0 2.115934 -0.394751 -2.947423 6 6 0 1.012663 0.088522 2.301225 7 1 0 -0.123235 -1.119153 -0.455625 8 1 0 -0.663554 0.535547 -0.408712 9 1 0 -0.908567 -0.512502 1.843472 10 1 0 1.716613 1.295728 -0.235927 11 1 0 2.248658 -0.374144 -0.318385 12 1 0 0.748921 1.111896 -2.550770 13 1 0 2.034606 -0.316828 -4.014864 14 1 0 2.796982 -1.137548 -2.574317 15 1 0 1.986712 0.406854 1.984267 16 1 0 0.864368 0.013280 3.361677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513139 0.000000 3 C 1.543697 2.580285 0.000000 4 C 2.514579 3.892649 1.509801 0.000000 5 C 3.526954 4.869485 2.505480 1.316050 0.000000 6 C 2.531729 1.316446 2.977789 4.469184 5.385078 7 H 1.086568 2.128385 2.152636 2.732690 3.427491 8 H 1.087724 2.124819 2.159311 2.714935 3.877636 9 H 2.188775 1.076831 3.533165 4.700192 5.666934 10 H 2.157404 2.807831 1.085889 2.133564 3.220153 11 H 2.163574 2.834196 1.083840 2.137075 2.632467 12 H 2.862339 4.273107 2.200226 1.076935 2.072689 13 H 4.404655 5.822032 3.486734 2.091678 1.073367 14 H 3.813715 4.969374 2.763017 2.092385 1.074608 15 H 2.821468 2.100989 2.667974 4.162531 4.998083 16 H 3.501224 2.085448 4.051079 5.541632 6.444971 6 7 8 9 10 6 C 0.000000 7 H 3.216981 0.000000 8 H 3.217654 1.741314 0.000000 9 H 2.064435 2.504120 2.496151 0.000000 10 H 2.896555 3.043839 2.504581 3.805938 0.000000 11 H 2.933274 2.489929 3.052323 3.828947 1.754521 12 H 4.965754 3.182431 2.629768 4.969437 2.515695 13 H 6.411058 4.238890 4.583770 6.559014 4.120901 14 H 5.334599 3.607889 4.411848 5.799882 3.543458 15 H 1.072646 3.568424 3.573069 3.041000 2.406722 16 H 1.073412 4.102385 4.101603 2.392633 3.913279 11 12 13 14 15 11 H 0.000000 12 H 3.072632 0.000000 13 H 3.703116 2.416156 0.000000 14 H 2.443905 3.042220 1.824822 0.000000 15 H 2.445563 4.753501 6.042813 4.880819 0.000000 16 H 3.950850 6.014759 7.476082 6.347868 1.819840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.531239 0.816547 -0.076311 2 6 0 -1.998337 0.461453 -0.181761 3 6 0 0.403747 -0.357874 0.283605 4 6 0 1.834136 0.110414 0.402739 5 6 0 2.813064 -0.257028 -0.396432 6 6 0 -2.537132 -0.726434 -0.003842 7 1 0 -0.205138 1.242173 -1.021367 8 1 0 -0.419467 1.600786 0.669087 9 1 0 -2.638313 1.290680 -0.431515 10 1 0 0.083783 -0.788246 1.227829 11 1 0 0.329985 -1.127599 -0.475864 12 1 0 2.029983 0.805598 1.201582 13 1 0 3.812621 0.115127 -0.276004 14 1 0 2.655945 -0.948183 -1.204146 15 1 0 -1.959577 -1.595334 0.245181 16 1 0 -3.595249 -0.877475 -0.102778 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5484708 1.5419666 1.4521610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3697947526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690970567 A.U. after 8 cycles Convg = 0.2322D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007562 0.000001624 0.000004354 2 6 0.000006207 -0.000005281 0.000000742 3 6 0.000008122 0.000006074 -0.000012878 4 6 -0.000000893 -0.000008205 0.000005208 5 6 -0.000001965 0.000001570 0.000002229 6 6 -0.000000258 -0.000007786 -0.000003584 7 1 0.000001034 -0.000000654 0.000001218 8 1 0.000000792 0.000001331 -0.000002137 9 1 -0.000002603 0.000001687 0.000001490 10 1 -0.000001332 0.000000221 0.000001222 11 1 -0.000000168 -0.000001997 0.000002504 12 1 0.000000567 0.000003205 -0.000001704 13 1 -0.000000702 0.000000980 -0.000001858 14 1 0.000001017 0.000000638 0.000000859 15 1 0.000000011 0.000002935 0.000000249 16 1 -0.000002266 0.000003658 0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012878 RMS 0.000003769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006469 RMS 0.000001911 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 17 Trust test= 9.64D-01 RLast= 2.01D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00197 0.00215 0.00346 0.01691 0.01770 Eigenvalues --- 0.02832 0.02925 0.02944 0.03726 0.03812 Eigenvalues --- 0.04316 0.04987 0.05553 0.09555 0.09854 Eigenvalues --- 0.12646 0.13280 0.14430 0.15982 0.16008 Eigenvalues --- 0.16033 0.16075 0.16424 0.21667 0.21814 Eigenvalues --- 0.22058 0.22961 0.27536 0.31181 0.31888 Eigenvalues --- 0.31930 0.32089 0.32292 0.33001 0.33217 Eigenvalues --- 0.33435 0.33561 0.33751 0.33953 0.37757 Eigenvalues --- 0.57135 0.708711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.03505. Iteration 1 RMS(Cart)= 0.00004549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85942 0.00000 0.00000 0.00001 0.00001 2.85942 R2 2.91716 0.00001 0.00000 0.00003 0.00003 2.91719 R3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R4 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R5 2.48772 0.00000 0.00000 -0.00001 -0.00001 2.48771 R6 2.03492 0.00000 0.00000 0.00001 0.00001 2.03492 R7 2.85311 0.00000 0.00000 -0.00003 -0.00002 2.85309 R8 2.05203 0.00000 0.00000 0.00000 0.00000 2.05204 R9 2.04816 0.00000 0.00000 0.00001 0.00001 2.04817 R10 2.48697 0.00000 0.00000 -0.00001 -0.00001 2.48696 R11 2.03511 0.00000 0.00000 0.00001 0.00001 2.03512 R12 2.02837 0.00000 0.00000 0.00001 0.00001 2.02838 R13 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R14 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 R15 2.02845 0.00000 0.00000 0.00001 0.00001 2.02846 A1 2.00972 0.00000 0.00000 0.00002 0.00002 2.00973 A2 1.89895 0.00000 0.00000 -0.00002 -0.00002 1.89894 A3 1.89292 0.00000 0.00000 0.00002 0.00002 1.89294 A4 1.89549 0.00000 0.00000 -0.00002 -0.00001 1.89548 A5 1.90340 0.00000 0.00000 -0.00002 -0.00002 1.90339 A6 1.85748 0.00000 0.00000 0.00001 0.00001 1.85749 A7 2.21325 0.00000 0.00000 0.00001 0.00001 2.21327 A8 1.99509 0.00000 0.00000 0.00000 0.00000 1.99509 A9 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07483 A10 1.93505 0.00000 0.00000 -0.00002 -0.00002 1.93503 A11 1.90264 0.00000 0.00000 -0.00001 -0.00001 1.90264 A12 1.91315 0.00000 0.00000 -0.00001 -0.00001 1.91313 A13 1.91078 0.00000 0.00000 0.00002 0.00002 1.91080 A14 1.91776 0.00000 0.00000 0.00000 0.00001 1.91777 A15 1.88366 0.00000 0.00000 0.00002 0.00001 1.88367 A16 2.17754 0.00000 0.00000 0.00001 0.00001 2.17755 A17 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A18 2.08909 0.00000 0.00000 0.00000 -0.00001 2.08909 A19 2.12675 0.00000 0.00000 -0.00001 -0.00001 2.12674 A20 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 A21 2.03028 0.00000 0.00000 0.00001 0.00001 2.03029 A22 2.14355 0.00000 0.00000 0.00001 0.00001 2.14356 A23 2.11526 0.00000 0.00000 -0.00001 -0.00001 2.11525 A24 2.02437 0.00000 0.00000 0.00000 0.00000 2.02437 D1 -0.00400 0.00000 0.00003 -0.00006 -0.00003 -0.00403 D2 3.13971 0.00000 0.00002 -0.00015 -0.00013 3.13958 D3 2.12791 0.00000 0.00003 -0.00008 -0.00005 2.12786 D4 -1.01156 0.00000 0.00002 -0.00017 -0.00015 -1.01171 D5 -2.14160 0.00000 0.00003 -0.00007 -0.00003 -2.14163 D6 1.00211 0.00000 0.00002 -0.00016 -0.00014 1.00197 D7 -3.11277 0.00000 0.00001 -0.00005 -0.00005 -3.11282 D8 -1.00811 0.00000 0.00000 -0.00005 -0.00004 -1.00815 D9 1.05017 0.00000 0.00000 -0.00004 -0.00004 1.05013 D10 1.03664 0.00000 0.00000 -0.00003 -0.00003 1.03662 D11 3.14130 0.00000 0.00000 -0.00002 -0.00002 3.14128 D12 -1.08360 0.00000 0.00000 -0.00002 -0.00002 -1.08362 D13 -0.98079 0.00000 0.00000 -0.00003 -0.00002 -0.98082 D14 1.12387 0.00000 0.00000 -0.00002 -0.00002 1.12385 D15 -3.10103 0.00000 0.00000 -0.00002 -0.00002 -3.10105 D16 0.00093 0.00000 0.00000 0.00002 0.00002 0.00095 D17 -3.14015 0.00000 -0.00001 -0.00014 -0.00016 -3.14031 D18 3.14032 0.00000 0.00001 0.00011 0.00012 3.14044 D19 -0.00077 0.00000 0.00000 -0.00005 -0.00005 -0.00082 D20 -1.99826 0.00000 0.00000 0.00002 0.00002 -1.99824 D21 1.12759 0.00000 0.00000 0.00010 0.00010 1.12769 D22 2.18510 0.00000 0.00000 0.00003 0.00003 2.18513 D23 -0.97224 0.00000 0.00000 0.00011 0.00011 -0.97213 D24 0.11927 0.00000 0.00000 0.00000 0.00000 0.11927 D25 -3.03807 0.00000 0.00000 0.00008 0.00008 -3.03799 D26 3.12815 0.00000 0.00000 0.00004 0.00004 3.12819 D27 -0.01608 0.00000 -0.00001 0.00003 0.00002 -0.01606 D28 0.00291 0.00000 0.00000 -0.00004 -0.00004 0.00287 D29 -3.14132 0.00000 0.00000 -0.00005 -0.00006 -3.14138 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.537117D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5131 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5437 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3164 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0768 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5098 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0859 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0838 -DE/DX = 0.0 ! ! R10 R(4,5) 1.316 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0769 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0746 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1483 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.8021 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.4566 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.6038 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.0568 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.4256 -DE/DX = 0.0 ! ! A7 A(1,2,6) 126.8101 -DE/DX = 0.0 ! ! A8 A(1,2,9) 114.3105 -DE/DX = 0.0 ! ! A9 A(6,2,9) 118.8794 -DE/DX = 0.0 ! ! A10 A(1,3,4) 110.8701 -DE/DX = 0.0 ! ! A11 A(1,3,10) 109.0135 -DE/DX = 0.0 ! ! A12 A(1,3,11) 109.6152 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.4797 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.8794 -DE/DX = 0.0 ! ! A15 A(10,3,11) 107.9257 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.7641 -DE/DX = 0.0 ! ! A17 A(3,4,12) 115.5336 -DE/DX = 0.0 ! ! A18 A(5,4,12) 119.6962 -DE/DX = 0.0 ! ! A19 A(4,5,13) 121.8538 -DE/DX = 0.0 ! ! A20 A(4,5,14) 121.8196 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.3265 -DE/DX = 0.0 ! ! A22 A(2,6,15) 122.8165 -DE/DX = 0.0 ! ! A23 A(2,6,16) 121.1956 -DE/DX = 0.0 ! ! A24 A(15,6,16) 115.9879 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -0.2292 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 179.8921 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 121.9204 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -57.9583 -DE/DX = 0.0 ! ! D5 D(8,1,2,6) -122.7047 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 57.4166 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -178.3485 -DE/DX = 0.0 ! ! D8 D(2,1,3,10) -57.7604 -DE/DX = 0.0 ! ! D9 D(2,1,3,11) 60.1705 -DE/DX = 0.0 ! ! D10 D(7,1,3,4) 59.3953 -DE/DX = 0.0 ! ! D11 D(7,1,3,10) 179.9835 -DE/DX = 0.0 ! ! D12 D(7,1,3,11) -62.0856 -DE/DX = 0.0 ! ! D13 D(8,1,3,4) -56.1953 -DE/DX = 0.0 ! ! D14 D(8,1,3,10) 64.3929 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) -177.6762 -DE/DX = 0.0 ! ! D16 D(1,2,6,15) 0.0531 -DE/DX = 0.0 ! ! D17 D(1,2,6,16) -179.9176 -DE/DX = 0.0 ! ! D18 D(9,2,6,15) 179.9269 -DE/DX = 0.0 ! ! D19 D(9,2,6,16) -0.0439 -DE/DX = 0.0 ! ! D20 D(1,3,4,5) -114.492 -DE/DX = 0.0 ! ! D21 D(1,3,4,12) 64.6061 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 125.1967 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) -55.7052 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) 6.8336 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) -174.0684 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) 179.23 -DE/DX = 0.0 ! ! D27 D(3,4,5,14) -0.9212 -DE/DX = 0.0 ! ! D28 D(12,4,5,13) 0.1669 -DE/DX = 0.0 ! ! D29 D(12,4,5,14) -179.9843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114264 -0.137489 -0.054926 2 6 0 0.045254 -0.197501 1.455446 3 6 0 1.472768 0.314538 -0.632109 4 6 0 1.422099 0.378657 -2.139697 5 6 0 2.115934 -0.394751 -2.947423 6 6 0 1.012663 0.088522 2.301225 7 1 0 -0.123235 -1.119153 -0.455625 8 1 0 -0.663554 0.535547 -0.408712 9 1 0 -0.908567 -0.512502 1.843472 10 1 0 1.716613 1.295728 -0.235927 11 1 0 2.248658 -0.374144 -0.318385 12 1 0 0.748921 1.111896 -2.550770 13 1 0 2.034606 -0.316828 -4.014864 14 1 0 2.796982 -1.137548 -2.574317 15 1 0 1.986712 0.406854 1.984267 16 1 0 0.864368 0.013280 3.361677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513139 0.000000 3 C 1.543697 2.580285 0.000000 4 C 2.514579 3.892649 1.509801 0.000000 5 C 3.526954 4.869485 2.505480 1.316050 0.000000 6 C 2.531729 1.316446 2.977789 4.469184 5.385078 7 H 1.086568 2.128385 2.152636 2.732690 3.427491 8 H 1.087724 2.124819 2.159311 2.714935 3.877636 9 H 2.188775 1.076831 3.533165 4.700192 5.666934 10 H 2.157404 2.807831 1.085889 2.133564 3.220153 11 H 2.163574 2.834196 1.083840 2.137075 2.632467 12 H 2.862339 4.273107 2.200226 1.076935 2.072689 13 H 4.404655 5.822032 3.486734 2.091678 1.073367 14 H 3.813715 4.969374 2.763017 2.092385 1.074608 15 H 2.821468 2.100989 2.667974 4.162531 4.998083 16 H 3.501224 2.085448 4.051079 5.541632 6.444971 6 7 8 9 10 6 C 0.000000 7 H 3.216981 0.000000 8 H 3.217654 1.741314 0.000000 9 H 2.064435 2.504120 2.496151 0.000000 10 H 2.896555 3.043839 2.504581 3.805938 0.000000 11 H 2.933274 2.489929 3.052323 3.828947 1.754521 12 H 4.965754 3.182431 2.629768 4.969437 2.515695 13 H 6.411058 4.238890 4.583770 6.559014 4.120901 14 H 5.334599 3.607889 4.411848 5.799882 3.543458 15 H 1.072646 3.568424 3.573069 3.041000 2.406722 16 H 1.073412 4.102385 4.101603 2.392633 3.913279 11 12 13 14 15 11 H 0.000000 12 H 3.072632 0.000000 13 H 3.703116 2.416156 0.000000 14 H 2.443905 3.042220 1.824822 0.000000 15 H 2.445563 4.753501 6.042813 4.880819 0.000000 16 H 3.950850 6.014759 7.476082 6.347868 1.819840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.531239 0.816547 -0.076311 2 6 0 -1.998337 0.461453 -0.181761 3 6 0 0.403747 -0.357874 0.283605 4 6 0 1.834136 0.110414 0.402739 5 6 0 2.813064 -0.257028 -0.396432 6 6 0 -2.537132 -0.726434 -0.003842 7 1 0 -0.205138 1.242173 -1.021367 8 1 0 -0.419467 1.600786 0.669087 9 1 0 -2.638313 1.290680 -0.431515 10 1 0 0.083783 -0.788246 1.227829 11 1 0 0.329985 -1.127599 -0.475864 12 1 0 2.029983 0.805598 1.201582 13 1 0 3.812621 0.115127 -0.276004 14 1 0 2.655945 -0.948183 -1.204146 15 1 0 -1.959577 -1.595334 0.245181 16 1 0 -3.595249 -0.877475 -0.102778 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5484708 1.5419666 1.4521610 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10019 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50330 -0.48490 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34888 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38551 0.40316 0.42083 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60225 0.61153 0.87161 0.89736 0.92707 Alpha virt. eigenvalues -- 0.96655 0.97535 0.99315 1.03591 1.07127 Alpha virt. eigenvalues -- 1.07811 1.09913 1.11735 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17590 1.20393 1.29481 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39778 1.40966 1.43593 Alpha virt. eigenvalues -- 1.44923 1.49761 1.62180 1.63101 1.67515 Alpha virt. eigenvalues -- 1.73417 1.76180 1.99738 2.08582 2.22873 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454873 0.270212 0.243072 -0.087232 0.000865 -0.070857 2 C 0.270212 5.243222 -0.065709 0.003911 -0.000027 0.546097 3 C 0.243072 -0.065709 5.442582 0.281992 -0.080885 -0.005001 4 C -0.087232 0.003911 0.281992 5.262780 0.545340 -0.000019 5 C 0.000865 -0.000027 -0.080885 0.545340 5.195999 0.000000 6 C -0.070857 0.546097 -0.005001 -0.000019 0.000000 5.208911 7 H 0.381413 -0.046841 -0.043918 0.000278 0.000936 0.000889 8 H 0.384061 -0.048992 -0.044983 -0.000282 0.000221 0.001088 9 H -0.041553 0.403692 0.002252 -0.000037 0.000000 -0.044308 10 H -0.049086 0.000401 0.385757 -0.046795 0.001045 0.000794 11 H -0.042661 -0.000167 0.391871 -0.048441 0.001749 0.000924 12 H -0.000212 -0.000039 -0.040222 0.398014 -0.041040 0.000000 13 H -0.000070 0.000001 0.002644 -0.051231 0.395944 0.000000 14 H 0.000070 -0.000002 -0.001942 -0.054688 0.399759 0.000000 15 H -0.002891 -0.051096 0.000924 0.000034 -0.000001 0.398958 16 H 0.002538 -0.051177 0.000052 0.000000 0.000000 0.397240 7 8 9 10 11 12 1 C 0.381413 0.384061 -0.041553 -0.049086 -0.042661 -0.000212 2 C -0.046841 -0.048992 0.403692 0.000401 -0.000167 -0.000039 3 C -0.043918 -0.044983 0.002252 0.385757 0.391871 -0.040222 4 C 0.000278 -0.000282 -0.000037 -0.046795 -0.048441 0.398014 5 C 0.000936 0.000221 0.000000 0.001045 0.001749 -0.041040 6 C 0.000889 0.001088 -0.044308 0.000794 0.000924 0.000000 7 H 0.503664 -0.027955 -0.000703 0.003378 -0.002019 0.000202 8 H -0.027955 0.515705 -0.000780 -0.001964 0.003087 0.001522 9 H -0.000703 -0.000780 0.461657 -0.000012 -0.000008 0.000000 10 H 0.003378 -0.001964 -0.000012 0.505923 -0.024288 -0.000628 11 H -0.002019 0.003087 -0.000008 -0.024288 0.492992 0.002179 12 H 0.000202 0.001522 0.000000 -0.000628 0.002179 0.459685 13 H -0.000011 0.000000 0.000000 -0.000061 0.000056 -0.002104 14 H 0.000070 0.000004 0.000000 0.000060 0.002215 0.002308 15 H 0.000057 0.000055 0.002226 0.000507 0.000386 0.000000 16 H -0.000050 -0.000052 -0.002687 -0.000017 -0.000016 0.000000 13 14 15 16 1 C -0.000070 0.000070 -0.002891 0.002538 2 C 0.000001 -0.000002 -0.051096 -0.051177 3 C 0.002644 -0.001942 0.000924 0.000052 4 C -0.051231 -0.054688 0.000034 0.000000 5 C 0.395944 0.399759 -0.000001 0.000000 6 C 0.000000 0.000000 0.398958 0.397240 7 H -0.000011 0.000070 0.000057 -0.000050 8 H 0.000000 0.000004 0.000055 -0.000052 9 H 0.000000 0.000000 0.002226 -0.002687 10 H -0.000061 0.000060 0.000507 -0.000017 11 H 0.000056 0.002215 0.000386 -0.000016 12 H -0.002104 0.002308 0.000000 0.000000 13 H 0.466397 -0.021591 0.000000 0.000000 14 H -0.021591 0.468385 0.000000 0.000000 15 H 0.000000 0.000000 0.464370 -0.022204 16 H 0.000000 0.000000 -0.022204 0.465273 Mulliken atomic charges: 1 1 C -0.442541 2 C -0.203485 3 C -0.468486 4 C -0.203623 5 C -0.419905 6 C -0.434714 7 H 0.230609 8 H 0.219268 9 H 0.220261 10 H 0.224987 11 H 0.222139 12 H 0.220335 13 H 0.210029 14 H 0.205354 15 H 0.208674 16 H 0.211099 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007336 2 C 0.016776 3 C -0.021360 4 C 0.016712 5 C -0.004522 6 C -0.014942 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 851.0012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0281 Y= 0.2909 Z= 0.0433 Tot= 0.2955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4139 YY= -38.1410 ZZ= -40.2048 XY= 0.2806 XZ= 0.0043 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5060 YY= 0.7789 ZZ= -1.2849 XY= 0.2806 XZ= 0.0043 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5960 YYY= 0.0921 ZZZ= 0.7306 XYY= -4.5073 XXY= 2.5070 XXZ= -3.7602 XZZ= 4.2691 YZZ= 0.6311 YYZ= -0.0367 XYZ= 5.0310 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9972 YYYY= -142.4360 ZZZZ= -81.5466 XXXY= 13.2901 XXXZ= -0.6420 YYYX= 0.3556 YYYZ= 1.4718 ZZZX= -1.0815 ZZZY= 1.8001 XXYY= -182.6096 XXZZ= -185.1238 YYZZ= -35.7220 XXYZ= 5.6826 YYXZ= -0.7687 ZZXY= -1.9131 N-N= 2.153697947526D+02 E-N=-9.689070157741D+02 KE= 2.312797764789D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 C,4,B4,3,A3,1,D2,0 C,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,6,D4,0 H,1,B7,2,A6,6,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,1,A8,2,D7,0 H,3,B10,1,A9,2,D8,0 H,4,B11,3,A10,1,D9,0 H,5,B12,4,A11,3,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,2,A13,1,D12,0 H,6,B15,2,A14,1,D13,0 Variables: B1=1.51313912 B2=1.54369722 B3=1.5098013 B4=1.3160498 B5=1.31644617 B6=1.08656777 B7=1.0877235 B8=1.07683065 B9=1.0858891 B10=1.08384043 B11=1.07693456 B12=1.07336704 B13=1.07460824 B14=1.07264607 B15=1.07341158 A1=115.14827158 A2=110.87009106 A3=124.76412824 A4=126.8100746 A5=108.80206843 A6=108.45660111 A7=114.3104619 A8=109.01349967 A9=109.61521833 A10=115.53358872 A11=121.85375529 A12=121.81961382 A13=122.81651192 A14=121.19557404 D1=-178.34852852 D2=-114.49198896 D3=-0.22916536 D4=121.92041173 D5=-122.70466047 D6=179.89214007 D7=-57.76037293 D8=60.17054275 D9=64.60608063 D10=179.23001031 D11=-0.92116465 D12=0.05314428 D13=-179.91762715 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||anti 1 optimisation||0,1|C,0.1142642216,-0.1374886 887,-0.0549264383|C,0.0452544176,-0.197501332,1.4554464097|C,1.4727682 171,0.3145376307,-0.6321094348|C,1.4220993453,0.3786573013,-2.13969733 88|C,2.1159335861,-0.3947508872,-2.9474231021|C,1.0126632294,0.0885220 788,2.3012249351|H,-0.1232351143,-1.1191526737,-0.4556250725|H,-0.6635 542184,0.5355465896,-0.4087122629|H,-0.9085668232,-0.5125019703,1.8434 720424|H,1.7166127829,1.2957280584,-0.2359272702|H,2.2486575332,-0.374 1441754,-0.3183846934|H,0.7489212569,1.1118955321,-2.5507703251|H,2.03 46061908,-0.3168284232,-4.0148643218|H,2.7969821459,-1.1375478106,-2.5 743166077|H,1.9867124479,0.4068540613,1.9842667875|H,0.8643677378,0.01 32802379,3.3616774512||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6909 706|RMSD=2.322e-009|RMSF=3.769e-006|Thermal=0.|Dipole=-0.1138689,0.007 0836,-0.0222733|PG=C01 [X(C6H10)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:06:24 2011.