Entering Link 1 = C:\G03W\l1.exe PID= 3216. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 25-Mar-2010 ****************************************** %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ---------------------------------------------- transistion_state_opt&freq_chair_guess_opt_DFT ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 1 B8 4 A7 6 D6 0 H 9 B9 1 A8 4 D7 0 H 9 B10 1 A9 4 D8 0 C 9 B11 1 A10 4 D9 0 H 12 B12 9 A11 1 D10 0 C 12 B13 9 A12 1 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07424 B2 1.07599 B3 1.38926 B4 1.07585 B5 1.3893 B6 1.07425 B7 1.07599 B8 2.02047 B9 1.07423 B10 1.07598 B11 1.38925 B12 1.07585 B13 1.38927 B14 1.07425 B15 1.076 A1 113.82259 A2 118.8699 A3 118.19292 A4 120.50101 A5 118.87283 A6 119.00516 A7 101.84439 A8 96.44189 A9 100.5623 A10 101.84909 A11 118.19341 A12 120.49514 A13 118.87265 A14 119.01338 D1 -148.0823 D2 164.5114 D3 -35.79293 D4 35.8143 D5 -177.77293 D6 68.46863 D7 66.35637 D8 -177.88879 D9 -54.98696 D10 -91.21603 D11 68.46666 D12 35.81016 D13 -177.76782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,9) 2.0205 estimate D2E/DX2 ! ! R5 R(1,10) 2.3923 estimate D2E/DX2 ! ! R6 R(1,11) 2.457 estimate D2E/DX2 ! ! R7 R(2,9) 2.3922 estimate D2E/DX2 ! ! R8 R(3,9) 2.4573 estimate D2E/DX2 ! ! R9 R(4,5) 1.0759 estimate D2E/DX2 ! ! R10 R(4,6) 1.3893 estimate D2E/DX2 ! ! R11 R(6,7) 1.0742 estimate D2E/DX2 ! ! R12 R(6,8) 1.076 estimate D2E/DX2 ! ! R13 R(6,14) 2.0204 estimate D2E/DX2 ! ! R14 R(6,15) 2.3922 estimate D2E/DX2 ! ! R15 R(6,16) 2.457 estimate D2E/DX2 ! ! R16 R(7,14) 2.3923 estimate D2E/DX2 ! ! R17 R(8,14) 2.4571 estimate D2E/DX2 ! ! R18 R(9,10) 1.0742 estimate D2E/DX2 ! ! R19 R(9,11) 1.076 estimate D2E/DX2 ! ! R20 R(9,12) 1.3892 estimate D2E/DX2 ! ! R21 R(12,13) 1.0758 estimate D2E/DX2 ! ! R22 R(12,14) 1.3893 estimate D2E/DX2 ! ! R23 R(14,15) 1.0743 estimate D2E/DX2 ! ! R24 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8226 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.8699 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.0106 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.1929 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.501 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.1917 estimate D2E/DX2 ! ! A7 A(4,6,7) 118.8728 estimate D2E/DX2 ! ! A8 A(4,6,8) 119.0052 estimate D2E/DX2 ! ! A9 A(7,6,8) 113.8197 estimate D2E/DX2 ! ! A10 A(10,9,11) 113.822 estimate D2E/DX2 ! ! A11 A(10,9,12) 118.8704 estimate D2E/DX2 ! ! A12 A(11,9,12) 119.0112 estimate D2E/DX2 ! ! A13 A(9,12,13) 118.1934 estimate D2E/DX2 ! ! A14 A(9,12,14) 120.4951 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.1928 estimate D2E/DX2 ! ! A16 A(12,14,15) 118.8726 estimate D2E/DX2 ! ! A17 A(12,14,16) 119.0134 estimate D2E/DX2 ! ! A18 A(15,14,16) 113.8171 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 164.5114 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -35.7929 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 18.0877 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 177.7833 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 35.8143 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -177.7729 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -164.4898 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -18.077 estimate D2E/DX2 ! ! D9 D(10,9,12,13) 164.5084 estimate D2E/DX2 ! ! D10 D(10,9,12,14) -35.8089 estimate D2E/DX2 ! ! D11 D(11,9,12,13) 18.0842 estimate D2E/DX2 ! ! D12 D(11,9,12,14) 177.7669 estimate D2E/DX2 ! ! D13 D(9,12,14,15) 35.8102 estimate D2E/DX2 ! ! D14 D(9,12,14,16) -177.7678 estimate D2E/DX2 ! ! D15 D(13,12,14,15) -164.507 estimate D2E/DX2 ! ! D16 D(13,12,14,16) -18.085 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 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 1 0 0.000000 0.000000 1.074236 3 1 0 0.984316 0.000000 -0.434599 4 6 0 -1.032663 0.643219 -0.670767 5 1 0 -0.902110 0.860221 -1.716386 6 6 0 -2.324882 0.623300 -0.160930 7 1 0 -2.463092 0.660685 0.903736 8 1 0 -3.113083 1.098409 -0.718395 9 6 0 -0.505356 -1.943110 -0.226368 10 1 0 -0.367338 -1.980295 -1.291049 11 1 0 0.283012 -2.418152 0.330906 12 6 0 -1.797458 -1.963097 0.283619 13 1 0 -1.927886 -2.179993 1.329273 14 6 0 -2.830129 -1.319777 -0.387046 15 1 0 -2.830373 -1.319897 -1.461296 16 1 0 -3.814395 -1.319530 0.047687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074236 0.000000 3 H 1.075990 1.801516 0.000000 4 C 1.389263 2.127242 2.130190 0.000000 5 H 2.121265 3.056363 2.437532 1.075850 0.000000 6 C 2.412359 2.705404 3.378489 1.389302 2.121287 7 H 2.705561 2.555855 3.756629 2.127320 3.056390 8 H 3.378443 3.756503 4.251555 2.130168 2.437442 9 C 2.020471 2.392203 2.457266 2.676684 3.199411 10 H 2.392344 3.106618 2.545985 2.776730 2.921544 11 H 2.457041 2.545603 2.631593 3.479416 4.042728 12 C 2.676760 2.776631 3.479634 2.879001 3.573905 13 H 3.199388 2.921329 4.042838 3.573809 4.423930 14 C 3.146624 3.447721 4.036590 2.676702 3.199499 15 H 3.447974 4.022693 4.165103 2.776782 2.921675 16 H 4.036464 4.164682 5.000138 3.479453 4.042855 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.075991 1.801499 0.000000 9 C 3.146652 3.448132 4.036480 0.000000 10 H 3.447876 4.022939 4.164789 1.074232 0.000000 11 H 4.036513 4.165148 5.000069 1.075984 1.801502 12 C 2.676798 2.777021 3.479615 1.389250 2.127233 13 H 3.199494 2.921811 4.042964 2.121256 3.056350 14 C 2.020383 2.392292 2.457128 2.412246 2.705336 15 H 2.392172 3.106602 2.545591 2.705392 2.555709 16 H 2.456981 2.545603 2.631568 3.378417 3.756464 11 12 13 14 15 11 H 0.000000 12 C 2.130180 0.000000 13 H 2.437525 1.075847 0.000000 14 C 3.378391 1.389266 2.121264 0.000000 15 H 3.756502 2.127286 3.056390 1.074250 0.000000 16 H 4.251579 2.130229 2.437576 1.075998 1.801479 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 0.976837 -1.206328 0.256836 2 1 0 0.822441 -1.277914 1.317506 3 1 0 1.300516 -2.126034 -0.198277 4 6 0 1.412425 -0.000269 -0.277706 5 1 0 1.804238 -0.000379 -1.279672 6 6 0 0.977232 1.206031 0.256718 7 1 0 0.823176 1.277941 1.317429 8 1 0 1.301139 2.125521 -0.198670 9 6 0 -0.977244 -1.205958 -0.256848 10 1 0 -0.823045 -1.277631 -1.317537 11 1 0 -1.301015 -2.125579 0.198358 12 6 0 -1.412492 0.000201 0.277711 13 1 0 -1.804176 0.000216 1.279724 14 6 0 -0.976824 1.206288 -0.256714 15 1 0 -0.822606 1.278078 -1.317410 16 1 0 -1.300274 2.126000 0.198568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907832 4.0338195 2.4717552 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7618049324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.554467752 A.U. after 13 cycles Convg = 0.4115D-08 -V/T = 2.0088 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18064 -10.18064 -10.18063 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75412 -0.69866 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47460 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40536 -0.37428 -0.36276 -0.35923 -0.35146 Alpha occ. eigenvalues -- -0.33795 -0.25144 -0.19863 Alpha virt. eigenvalues -- 0.00315 0.05041 0.11106 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14413 0.15285 0.15850 0.19325 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20557 0.22948 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36210 0.36529 0.50414 0.50717 0.51346 Alpha virt. eigenvalues -- 0.52545 0.57458 0.57528 0.60768 0.63211 Alpha virt. eigenvalues -- 0.63414 0.65707 0.67287 0.73333 0.75329 Alpha virt. eigenvalues -- 0.80034 0.81748 0.82565 0.85339 0.87110 Alpha virt. eigenvalues -- 0.87621 0.88490 0.91304 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96037 0.97170 0.99106 1.07668 1.17180 Alpha virt. eigenvalues -- 1.18929 1.22743 1.23590 1.38002 1.39786 Alpha virt. eigenvalues -- 1.41914 1.54301 1.56241 1.56329 1.73331 Alpha virt. eigenvalues -- 1.74435 1.74774 1.79715 1.81806 1.90159 Alpha virt. eigenvalues -- 1.99389 2.02591 2.04834 2.07414 2.08752 Alpha virt. eigenvalues -- 2.10251 2.24498 2.27065 2.27314 2.27765 Alpha virt. eigenvalues -- 2.30200 2.31000 2.33056 2.50891 2.54262 Alpha virt. eigenvalues -- 2.60302 2.60512 2.77897 2.81350 2.86797 Alpha virt. eigenvalues -- 2.89754 4.17402 4.27040 4.28240 4.41854 Alpha virt. eigenvalues -- 4.42269 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088278 0.377041 0.362203 0.566707 -0.054911 -0.046233 2 H 0.377041 0.571804 -0.042438 -0.033459 0.005999 -0.009277 3 H 0.362203 -0.042438 0.574607 -0.028269 -0.007555 0.005824 4 C 0.566707 -0.033459 -0.028269 4.786345 0.379945 0.566654 5 H -0.054911 0.005999 -0.007555 0.379945 0.617816 -0.054911 6 C -0.046233 -0.009277 0.005824 0.566654 -0.054911 5.088311 7 H -0.009277 0.005323 -0.000096 -0.033450 0.005997 0.377040 8 H 0.005824 -0.000096 -0.000231 -0.028272 -0.007556 0.362201 9 C 0.137320 -0.020634 -0.008697 -0.038324 -0.001125 -0.023397 10 H -0.020628 0.002259 -0.002025 -0.006981 0.001552 -0.000205 11 H -0.008707 -0.002027 -0.000774 0.001937 -0.000045 0.000595 12 C -0.038325 -0.006981 0.001937 -0.052450 -0.000374 -0.038328 13 H -0.001125 0.001552 -0.000045 -0.000374 0.000027 -0.001123 14 C -0.023395 -0.000205 0.000595 -0.038327 -0.001121 0.137376 15 H -0.000205 0.000080 -0.000044 -0.006981 0.001551 -0.020636 16 H 0.000595 -0.000045 -0.000002 0.001938 -0.000045 -0.008711 7 8 9 10 11 12 1 C -0.009277 0.005824 0.137320 -0.020628 -0.008707 -0.038325 2 H 0.005323 -0.000096 -0.020634 0.002259 -0.002027 -0.006981 3 H -0.000096 -0.000231 -0.008697 -0.002025 -0.000774 0.001937 4 C -0.033450 -0.028272 -0.038324 -0.006981 0.001937 -0.052450 5 H 0.005997 -0.007556 -0.001125 0.001552 -0.000045 -0.000374 6 C 0.377040 0.362201 -0.023397 -0.000205 0.000595 -0.038328 7 H 0.571791 -0.042439 -0.000205 0.000080 -0.000044 -0.006979 8 H -0.042439 0.574624 0.000595 -0.000044 -0.000002 0.001938 9 C -0.000205 0.000595 5.088290 0.377040 0.362204 0.566704 10 H 0.000080 -0.000044 0.377040 0.571794 -0.042437 -0.033456 11 H -0.000044 -0.000002 0.362204 -0.042437 0.574617 -0.028272 12 C -0.006979 0.001938 0.566704 -0.033456 -0.028272 4.786332 13 H 0.001551 -0.000045 -0.054913 0.005999 -0.007555 0.379949 14 C -0.020630 -0.008703 -0.046239 -0.009279 0.005825 0.566666 15 H 0.002259 -0.002027 -0.009278 0.005325 -0.000096 -0.033452 16 H -0.002028 -0.000773 0.005825 -0.000096 -0.000231 -0.028269 13 14 15 16 1 C -0.001125 -0.023395 -0.000205 0.000595 2 H 0.001552 -0.000205 0.000080 -0.000045 3 H -0.000045 0.000595 -0.000044 -0.000002 4 C -0.000374 -0.038327 -0.006981 0.001938 5 H 0.000027 -0.001121 0.001551 -0.000045 6 C -0.001123 0.137376 -0.020636 -0.008711 7 H 0.001551 -0.020630 0.002259 -0.002028 8 H -0.000045 -0.008703 -0.002027 -0.000773 9 C -0.054913 -0.046239 -0.009278 0.005825 10 H 0.005999 -0.009279 0.005325 -0.000096 11 H -0.007555 0.005825 -0.000096 -0.000231 12 C 0.379949 0.566666 -0.033452 -0.028269 13 H 0.617825 -0.054913 0.005998 -0.007555 14 C -0.054913 5.088274 0.377037 0.362204 15 H 0.005998 0.377037 0.571808 -0.042441 16 H -0.007555 0.362204 -0.042441 0.574623 Mulliken atomic charges: 1 1 C -0.335163 2 H 0.151104 3 H 0.145010 4 C -0.036638 5 H 0.114755 6 C -0.335181 7 H 0.151106 8 H 0.145006 9 C -0.335167 10 H 0.151103 11 H 0.145012 12 C -0.036641 13 H 0.114747 14 C -0.335166 15 H 0.151103 16 H 0.145011 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039050 2 H 0.000000 3 H 0.000000 4 C 0.078118 5 H 0.000000 6 C -0.039069 7 H 0.000000 8 H 0.000000 9 C -0.039052 10 H 0.000000 11 H 0.000000 12 C 0.078106 13 H 0.000000 14 C -0.039053 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 567.5730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2011 YY= -35.4640 ZZ= -36.1374 XY= 0.0011 XZ= -1.7059 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2669 YY= 2.4702 ZZ= 1.7968 XY= 0.0011 XZ= -1.7059 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0028 YYY= -0.0010 ZZZ= 0.0002 XYY= 0.0011 XXY= -0.0006 XXZ= -0.0006 XZZ= 0.0000 YZZ= 0.0006 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7022 YYYY= -312.4097 ZZZZ= -90.7582 XXXY= 0.0067 XXXZ= -10.3621 YYYX= 0.0004 YYYZ= 0.0013 ZZZX= -1.5170 ZZZY= 0.0008 XXYY= -110.9260 XXZZ= -72.9723 YYZZ= -69.1455 XXYZ= 0.0010 YYXZ= -3.5258 ZZXY= 0.0013 N-N= 2.317618049324D+02 E-N=-1.005918987368D+03 KE= 2.325128080228D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000615511 -0.006758924 -0.003160483 2 1 0.000582978 0.000507276 0.009298797 3 1 0.008793769 0.001058326 -0.002715021 4 6 0.002278941 0.009267049 0.002804852 5 1 0.000946354 0.000925249 -0.010077825 6 6 -0.003486205 -0.005668631 -0.003448783 7 1 -0.001437318 0.001042791 0.009150668 8 1 -0.006665291 0.005207337 -0.003783274 9 6 0.003519238 0.005648607 0.003446603 10 1 0.001443733 -0.001043217 -0.009162036 11 1 0.006665812 -0.005215800 0.003783128 12 6 -0.002288995 -0.009249467 -0.002785446 13 1 -0.000945692 -0.000928538 0.010079583 14 6 -0.000656711 0.006790576 0.003144209 15 1 -0.000577046 -0.000510297 -0.009290347 16 1 -0.008789078 -0.001072338 0.002715375 ------------------------------------------------------------------- Cartesian Forces: Max 0.010079583 RMS 0.005244761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012667279 RMS 0.005091430 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02195 0.02226 0.02227 0.02227 0.02289 Eigenvalues --- 0.02346 0.02348 0.02350 0.02458 0.02460 Eigenvalues --- 0.02712 0.02793 0.02859 0.03104 0.04666 Eigenvalues --- 0.05241 0.14035 0.14560 0.15472 0.15554 Eigenvalues --- 0.15719 0.15804 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18080 0.21818 0.33035 0.33657 Eigenvalues --- 0.34779 0.35102 0.36485 0.36500 0.36501 Eigenvalues --- 0.36665 0.36666 0.36668 0.44648 0.47372 Eigenvalues --- 0.47445 0.474471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.93059774D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03839818 RMS(Int)= 0.00067233 Iteration 2 RMS(Cart)= 0.00079879 RMS(Int)= 0.00021821 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00021821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00941 0.00000 0.02613 0.02615 2.05616 R2 2.03333 0.00758 0.00000 0.02241 0.02245 2.05578 R3 2.62533 0.01265 0.00000 0.02638 0.02638 2.65170 R4 3.81814 -0.00166 0.00000 0.01723 0.01742 3.83556 R5 4.52088 -0.00021 0.00000 -0.02739 -0.02743 4.49345 R6 4.64314 0.00268 0.00000 0.05467 0.05460 4.69774 R7 4.52061 -0.00021 0.00000 -0.02733 -0.02736 4.49324 R8 4.64356 0.00266 0.00000 0.05432 0.05424 4.69780 R9 2.03306 0.01011 0.00000 0.02732 0.02732 2.06038 R10 2.62540 0.01263 0.00000 0.02635 0.02635 2.65175 R11 2.03004 0.00940 0.00000 0.02611 0.02613 2.05617 R12 2.03333 0.00758 0.00000 0.02241 0.02246 2.05579 R13 3.81797 -0.00167 0.00000 0.01710 0.01729 3.83526 R14 4.52055 -0.00020 0.00000 -0.02703 -0.02706 4.49349 R15 4.64302 0.00267 0.00000 0.05452 0.05445 4.69747 R16 4.52078 -0.00021 0.00000 -0.02735 -0.02739 4.49339 R17 4.64330 0.00266 0.00000 0.05424 0.05417 4.69747 R18 2.03001 0.00941 0.00000 0.02615 0.02616 2.05617 R19 2.03332 0.00757 0.00000 0.02241 0.02245 2.05576 R20 2.62530 0.01267 0.00000 0.02643 0.02643 2.65173 R21 2.03306 0.01011 0.00000 0.02732 0.02732 2.06038 R22 2.62533 0.01267 0.00000 0.02643 0.02643 2.65176 R23 2.03004 0.00939 0.00000 0.02610 0.02612 2.05616 R24 2.03334 0.00757 0.00000 0.02239 0.02243 2.05577 A1 1.98658 -0.00087 0.00000 -0.00914 -0.00927 1.97731 A2 2.07467 -0.00039 0.00000 -0.00742 -0.00755 2.06712 A3 2.07713 0.00146 0.00000 0.00142 0.00126 2.07839 A4 2.06286 -0.00025 0.00000 -0.00874 -0.00940 2.05345 A5 2.10314 -0.00024 0.00000 -0.00260 -0.00317 2.09997 A6 2.06283 -0.00025 0.00000 -0.00875 -0.00941 2.05342 A7 2.07472 -0.00040 0.00000 -0.00747 -0.00760 2.06712 A8 2.07703 0.00146 0.00000 0.00145 0.00129 2.07832 A9 1.98653 -0.00086 0.00000 -0.00912 -0.00925 1.97728 A10 1.98657 -0.00087 0.00000 -0.00913 -0.00926 1.97730 A11 2.07468 -0.00038 0.00000 -0.00741 -0.00754 2.06714 A12 2.07714 0.00146 0.00000 0.00142 0.00127 2.07840 A13 2.06286 -0.00025 0.00000 -0.00876 -0.00941 2.05346 A14 2.10304 -0.00023 0.00000 -0.00247 -0.00304 2.10000 A15 2.06285 -0.00025 0.00000 -0.00877 -0.00941 2.05344 A16 2.07472 -0.00039 0.00000 -0.00746 -0.00759 2.06713 A17 2.07718 0.00145 0.00000 0.00136 0.00120 2.07838 A18 1.98648 -0.00086 0.00000 -0.00910 -0.00923 1.97726 D1 2.87127 0.00056 0.00000 0.00027 0.00021 2.87147 D2 -0.62470 -0.00180 0.00000 -0.06469 -0.06461 -0.68931 D3 0.31569 0.00047 0.00000 0.03102 0.03096 0.34665 D4 3.10290 -0.00188 0.00000 -0.03394 -0.03385 3.06905 D5 0.62508 0.00179 0.00000 0.06439 0.06431 0.68939 D6 -3.10272 0.00187 0.00000 0.03366 0.03357 -3.06915 D7 -2.87089 -0.00057 0.00000 -0.00057 -0.00050 -2.87139 D8 -0.31550 -0.00048 0.00000 -0.03130 -0.03124 -0.34674 D9 2.87121 0.00057 0.00000 0.00032 0.00025 2.87147 D10 -0.62498 -0.00178 0.00000 -0.06427 -0.06419 -0.68918 D11 0.31563 0.00047 0.00000 0.03103 0.03097 0.34660 D12 3.10262 -0.00188 0.00000 -0.03356 -0.03347 3.06915 D13 0.62501 0.00178 0.00000 0.06425 0.06417 0.68918 D14 -3.10263 0.00187 0.00000 0.03342 0.03333 -3.06930 D15 -2.87119 -0.00057 0.00000 -0.00034 -0.00027 -2.87146 D16 -0.31564 -0.00048 0.00000 -0.03117 -0.03111 -0.34676 Item Value Threshold Converged? Maximum Force 0.012667 0.000450 NO RMS Force 0.005091 0.000300 NO Maximum Displacement 0.117344 0.001800 NO RMS Displacement 0.038035 0.001200 NO Predicted change in Energy=-2.581739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013773 0.003370 -0.020618 2 1 0 0.019899 -0.010915 1.067346 3 1 0 1.010550 0.007744 -0.456372 4 6 0 -1.019302 0.692454 -0.674032 5 1 0 -0.884634 0.922317 -1.731290 6 6 0 -2.332359 0.632295 -0.182745 7 1 0 -2.484405 0.660480 0.894289 8 1 0 -3.129049 1.117565 -0.742451 9 6 0 -0.497820 -1.952183 -0.204270 10 1 0 -0.345679 -1.980461 -1.281288 11 1 0 0.298827 -2.437348 0.355566 12 6 0 -1.810912 -2.012083 0.286918 13 1 0 -1.945733 -2.241780 1.344192 14 6 0 -2.843915 -1.323071 -0.366747 15 1 0 -2.849912 -1.308949 -1.454709 16 1 0 -3.840764 -1.327452 0.068834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088075 0.000000 3 H 1.087871 1.817540 0.000000 4 C 1.403221 2.146408 2.153254 0.000000 5 H 2.139625 3.085687 2.460403 1.090305 0.000000 6 C 2.434372 2.740359 3.411741 1.403247 2.139628 7 H 2.740391 2.598511 3.803295 2.146434 3.085690 8 H 3.411716 3.803250 4.295326 2.153238 2.460350 9 C 2.029691 2.377722 2.485970 2.736188 3.277829 10 H 2.377831 3.086882 2.544170 2.822588 2.986485 11 H 2.485935 2.544014 2.672876 3.548689 4.128304 12 C 2.736076 2.822342 3.548638 2.977347 3.679926 13 H 3.277663 2.986153 4.128195 3.679841 4.538285 14 C 3.169485 3.461186 4.078725 2.736051 3.277579 15 H 3.461141 4.035031 4.199229 2.822446 2.986195 16 H 4.078792 4.199406 5.059035 3.548593 4.128027 6 7 8 9 10 6 C 0.000000 7 H 1.088078 0.000000 8 H 1.087875 1.817529 0.000000 9 C 3.169468 3.461121 4.078769 0.000000 10 H 3.461241 4.035077 4.199436 1.088078 0.000000 11 H 4.078679 4.199183 5.058990 1.087864 1.817532 12 C 2.735914 2.822248 3.548490 1.403234 2.146434 13 H 3.277396 2.985915 4.127895 2.139639 3.085710 14 C 2.029533 2.377800 2.485791 2.434408 2.740389 15 H 2.377852 3.087075 2.544248 2.740381 2.598498 16 H 2.485796 2.544200 2.672607 3.411766 3.803271 11 12 13 14 15 11 H 0.000000 12 C 2.153268 0.000000 13 H 2.460423 1.090305 0.000000 14 C 3.411770 1.403250 2.139642 0.000000 15 H 3.803280 2.146436 3.085703 1.088071 0.000000 16 H 4.295381 2.153271 2.460422 1.087868 1.817501 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 -0.982885 1.217147 0.252873 2 1 0 -0.796882 1.299291 1.321781 3 1 0 -1.321895 2.147575 -0.197505 4 6 0 -1.467669 -0.000111 -0.249418 5 1 0 -1.891140 -0.000236 -1.254126 6 6 0 -0.982616 -1.217225 0.253034 7 1 0 -0.796660 -1.299220 1.321964 8 1 0 -1.321540 -2.147751 -0.197216 9 6 0 0.982777 1.217272 -0.252909 10 1 0 0.796888 1.299385 -1.321841 11 1 0 1.321634 2.147738 0.197488 12 6 0 1.467579 0.000051 0.249491 13 1 0 1.890934 -0.000014 1.254248 14 6 0 0.982803 -1.217136 -0.253061 15 1 0 0.796921 -1.299113 -1.321998 16 1 0 1.321811 -2.147643 0.197146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355066 3.8934761 2.3905907 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9947589973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556029800 A.U. after 14 cycles Convg = 0.4059D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000747161 -0.002353765 0.004577871 2 1 0.000744262 0.001702448 -0.000298019 3 1 0.000754786 0.000733175 -0.000078291 4 6 -0.001259477 -0.005037112 -0.001179139 5 1 -0.000045912 -0.000275577 -0.000390375 6 6 -0.001137825 -0.002270792 0.004536480 7 1 0.000248566 0.001830231 -0.000332551 8 1 -0.000271572 0.001010614 -0.000146245 9 6 0.001099736 0.002265575 -0.004547046 10 1 -0.000250404 -0.001831105 0.000333476 11 1 0.000273726 -0.001010300 0.000153628 12 6 0.001277867 0.005009351 0.001162209 13 1 0.000047490 0.000275921 0.000389913 14 6 0.000759637 0.002384248 -0.004557703 15 1 -0.000737861 -0.001698205 0.000293007 16 1 -0.000755858 -0.000734705 0.000082785 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037112 RMS 0.001955745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004553647 RMS 0.002006556 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 6.05D-01 RLast= 2.24D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.02195 0.02214 0.02227 0.02227 0.02292 Eigenvalues --- 0.02353 0.02354 0.02406 0.02538 0.02571 Eigenvalues --- 0.02742 0.02927 0.03187 0.03845 0.04738 Eigenvalues --- 0.06276 0.13380 0.14242 0.15280 0.15409 Eigenvalues --- 0.15726 0.15777 0.16000 0.16000 0.16000 Eigenvalues --- 0.16138 0.18026 0.20416 0.31088 0.33439 Eigenvalues --- 0.33907 0.35076 0.36155 0.36486 0.36501 Eigenvalues --- 0.36670 0.36672 0.38662 0.44781 0.45112 Eigenvalues --- 0.47340 0.474461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.29975400D-03. Quartic linear search produced a step of -0.26511. Iteration 1 RMS(Cart)= 0.04689886 RMS(Int)= 0.00085614 Iteration 2 RMS(Cart)= 0.00136481 RMS(Int)= 0.00012245 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00012245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05616 -0.00196 -0.00693 0.01553 0.00865 2.06481 R2 2.05578 0.00178 -0.00595 0.01992 0.01407 2.06985 R3 2.65170 0.00040 -0.00699 0.02051 0.01352 2.66522 R4 3.83556 -0.00455 -0.00462 -0.03614 -0.04030 3.79526 R5 4.49345 0.00312 0.00727 0.07539 0.08258 4.57603 R6 4.69774 -0.00175 -0.01448 -0.00227 -0.01692 4.68082 R7 4.49324 0.00314 0.00725 0.07576 0.08293 4.57617 R8 4.69780 -0.00175 -0.01438 -0.00264 -0.01719 4.68062 R9 2.06038 0.00031 -0.00724 0.02120 0.01395 2.07433 R10 2.65175 0.00041 -0.00699 0.02051 0.01352 2.66527 R11 2.05617 -0.00196 -0.00693 0.01553 0.00865 2.06482 R12 2.05579 0.00177 -0.00595 0.01992 0.01406 2.06985 R13 3.83526 -0.00455 -0.00458 -0.03629 -0.04042 3.79484 R14 4.49349 0.00311 0.00717 0.07534 0.08244 4.57592 R15 4.69747 -0.00175 -0.01444 -0.00237 -0.01697 4.68050 R16 4.49339 0.00312 0.00726 0.07541 0.08259 4.57598 R17 4.69747 -0.00175 -0.01436 -0.00251 -0.01704 4.68043 R18 2.05617 -0.00196 -0.00694 0.01555 0.00866 2.06483 R19 2.05576 0.00178 -0.00595 0.01992 0.01407 2.06984 R20 2.65173 0.00038 -0.00701 0.02051 0.01351 2.66524 R21 2.06038 0.00031 -0.00724 0.02120 0.01396 2.07433 R22 2.65176 0.00039 -0.00701 0.02054 0.01353 2.66529 R23 2.05616 -0.00194 -0.00692 0.01554 0.00866 2.06482 R24 2.05577 0.00178 -0.00595 0.01991 0.01406 2.06983 A1 1.97731 -0.00007 0.00246 -0.00925 -0.00686 1.97045 A2 2.06712 0.00107 0.00200 -0.00192 -0.00002 2.06711 A3 2.07839 -0.00166 -0.00033 -0.00707 -0.00756 2.07083 A4 2.05345 -0.00155 0.00249 -0.00473 -0.00226 2.05119 A5 2.09997 0.00418 0.00084 0.01479 0.01571 2.11568 A6 2.05342 -0.00155 0.00249 -0.00472 -0.00225 2.05117 A7 2.06712 0.00106 0.00201 -0.00200 -0.00008 2.06704 A8 2.07832 -0.00165 -0.00034 -0.00703 -0.00753 2.07079 A9 1.97728 -0.00007 0.00245 -0.00925 -0.00686 1.97042 A10 1.97730 -0.00006 0.00246 -0.00924 -0.00685 1.97045 A11 2.06714 0.00106 0.00200 -0.00196 -0.00005 2.06709 A12 2.07840 -0.00166 -0.00034 -0.00707 -0.00756 2.07084 A13 2.05346 -0.00155 0.00249 -0.00474 -0.00227 2.05119 A14 2.10000 0.00416 0.00081 0.01481 0.01570 2.11570 A15 2.05344 -0.00154 0.00250 -0.00474 -0.00227 2.05118 A16 2.06713 0.00106 0.00201 -0.00204 -0.00012 2.06701 A17 2.07838 -0.00166 -0.00032 -0.00714 -0.00761 2.07077 A18 1.97726 -0.00006 0.00245 -0.00922 -0.00684 1.97041 D1 2.87147 -0.00055 -0.00005 -0.00060 -0.00072 2.87075 D2 -0.68931 0.00185 0.01713 0.01205 0.02917 -0.66015 D3 0.34665 0.00060 -0.00821 0.03400 0.02586 0.37252 D4 3.06905 0.00300 0.00897 0.04665 0.05575 3.12481 D5 0.68939 -0.00184 -0.01705 -0.01215 -0.02919 0.66020 D6 -3.06915 -0.00300 -0.00890 -0.04681 -0.05584 -3.12499 D7 -2.87139 0.00055 0.00013 0.00050 0.00070 -2.87069 D8 -0.34674 -0.00060 0.00828 -0.03416 -0.02595 -0.37269 D9 2.87147 -0.00055 -0.00007 -0.00059 -0.00073 2.87074 D10 -0.68918 0.00184 0.01702 0.01205 0.02905 -0.66012 D11 0.34660 0.00061 -0.00821 0.03405 0.02591 0.37251 D12 3.06915 0.00300 0.00887 0.04669 0.05570 3.12484 D13 0.68918 -0.00183 -0.01701 -0.01192 -0.02892 0.66025 D14 -3.06930 -0.00300 -0.00884 -0.04677 -0.05574 -3.12504 D15 -2.87146 0.00056 0.00007 0.00071 0.00086 -2.87060 D16 -0.34676 -0.00061 0.00825 -0.03414 -0.02596 -0.37271 Item Value Threshold Converged? Maximum Force 0.004554 0.000450 NO RMS Force 0.002007 0.000300 NO Maximum Displacement 0.158595 0.001800 NO RMS Displacement 0.047512 0.001200 NO Predicted change in Energy=-1.401425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019473 -0.012544 0.009986 2 1 0 0.034131 0.010953 1.102285 3 1 0 1.021928 0.016590 -0.430419 4 6 0 -1.033546 0.642460 -0.661787 5 1 0 -0.906833 0.838392 -1.734390 6 6 0 -2.349160 0.622434 -0.153859 7 1 0 -2.490326 0.687779 0.927665 8 1 0 -3.137714 1.131874 -0.718106 9 6 0 -0.481038 -1.942271 -0.233263 10 1 0 -0.339783 -2.007467 -1.314791 11 1 0 0.307505 -2.451687 0.331008 12 6 0 -1.796656 -1.962222 0.274602 13 1 0 -1.923447 -2.158252 1.347179 14 6 0 -2.849631 -1.307064 -0.397165 15 1 0 -2.864225 -1.330615 -1.489468 16 1 0 -3.852113 -1.336376 0.043144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092650 0.000000 3 H 1.095317 1.823446 0.000000 4 C 1.410376 2.156546 2.161069 0.000000 5 H 2.150577 3.101096 2.468971 1.097690 0.000000 6 C 2.457736 2.762587 3.436243 1.410402 2.150587 7 H 2.762550 2.619442 3.825025 2.156530 3.101076 8 H 3.436225 3.825035 4.316160 2.161069 2.468966 9 C 2.008365 2.421605 2.476876 2.677636 3.188537 10 H 2.421532 3.171133 2.594836 2.815996 2.931982 11 H 2.476982 2.595033 2.680031 3.515368 4.070025 12 C 2.677609 2.816071 3.515276 2.871155 3.559673 13 H 3.188588 2.932156 4.070016 3.559756 4.416950 14 C 3.173849 3.507365 4.091715 2.677468 3.188356 15 H 3.507333 4.113083 4.247202 2.815931 2.931887 16 H 4.091799 4.247349 5.080458 3.515259 4.069880 6 7 8 9 10 6 C 0.000000 7 H 1.092653 0.000000 8 H 1.095318 1.823429 0.000000 9 C 3.173940 3.507444 4.091866 0.000000 10 H 3.507383 4.113125 4.247341 1.092660 0.000000 11 H 4.091843 4.247365 5.080559 1.095311 1.823450 12 C 2.677551 2.816056 3.515300 1.410382 2.156548 13 H 3.188504 2.932105 4.069985 2.150579 3.101099 14 C 2.008141 2.421502 2.476774 2.457761 2.762597 15 H 2.421475 3.171158 2.594927 2.762563 2.619436 16 H 2.476815 2.595004 2.679949 3.436227 3.825025 11 12 13 14 15 11 H 0.000000 12 C 2.161076 0.000000 13 H 2.468978 1.097691 0.000000 14 C 3.436264 1.410411 2.150599 0.000000 15 H 3.825023 2.156519 3.101066 1.092654 0.000000 16 H 4.316156 2.161055 2.468955 1.095309 1.823419 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 0.969106 1.230438 -0.255553 2 1 0 0.847942 1.311120 -1.338463 3 1 0 1.320758 2.160225 0.204398 4 6 0 1.407695 0.002283 0.281510 5 1 0 1.773058 0.002860 1.316610 6 6 0 0.973037 -1.227295 -0.255558 7 1 0 0.852205 -1.308318 -1.338483 8 1 0 1.327827 -2.155929 0.204317 9 6 0 -0.973139 1.227309 0.255528 10 1 0 -0.852140 1.308379 1.338438 11 1 0 -1.327911 2.155928 -0.204375 12 6 0 -1.407716 -0.002297 -0.281488 13 1 0 -1.773192 -0.002925 -1.316550 14 6 0 -0.968969 -1.230448 0.255548 15 1 0 -0.847841 -1.311054 1.338471 16 1 0 -1.320787 -2.160223 -0.204283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4299668 4.0410083 2.4375156 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3303967976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.555930693 A.U. after 14 cycles Convg = 0.4950D-08 -V/T = 2.0108 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002555328 0.000366582 -0.004078763 2 1 -0.000447640 -0.000791879 -0.003063854 3 1 -0.003893632 0.000149109 0.001364083 4 6 0.001736540 0.006355276 -0.000211140 5 1 -0.000585683 -0.000991561 0.004644282 6 6 0.002871197 -0.001133312 -0.003695782 7 1 0.000381009 -0.001011283 -0.003005301 8 1 0.003235838 -0.001765391 0.001856441 9 6 -0.002904285 0.001110425 0.003688667 10 1 -0.000383033 0.001009719 0.003012521 11 1 -0.003233655 0.001765705 -0.001853609 12 6 -0.001704756 -0.006360430 0.000215007 13 1 0.000587985 0.000992562 -0.004644276 14 6 0.002563971 -0.000344505 0.004068353 15 1 0.000443797 0.000792204 0.003063346 16 1 0.003887675 -0.000143222 -0.001359973 ------------------------------------------------------------------- Cartesian Forces: Max 0.006360430 RMS 0.002640211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006299384 RMS 0.002988590 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 Trust test=-7.07D-02 RLast= 2.31D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.51004. Iteration 1 RMS(Cart)= 0.02433446 RMS(Int)= 0.00024050 Iteration 2 RMS(Cart)= 0.00032189 RMS(Int)= 0.00003910 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 -0.00134 -0.00441 0.00000 -0.00442 2.06039 R2 2.06985 -0.00477 -0.00718 0.00000 -0.00721 2.06264 R3 2.66522 -0.00630 -0.00690 0.00000 -0.00690 2.65833 R4 3.79526 0.00380 0.02055 0.00000 0.02042 3.81568 R5 4.57603 -0.00306 -0.04212 0.00000 -0.04210 4.53394 R6 4.68082 0.00109 0.00863 0.00000 0.00868 4.68950 R7 4.57617 -0.00306 -0.04230 0.00000 -0.04227 4.53390 R8 4.68062 0.00110 0.00877 0.00000 0.00882 4.68943 R9 2.07433 -0.00477 -0.00712 0.00000 -0.00712 2.06722 R10 2.66527 -0.00627 -0.00690 0.00000 -0.00690 2.65838 R11 2.06482 -0.00134 -0.00441 0.00000 -0.00442 2.06039 R12 2.06985 -0.00476 -0.00717 0.00000 -0.00720 2.06265 R13 3.79484 0.00379 0.02062 0.00000 0.02049 3.81532 R14 4.57592 -0.00306 -0.04205 0.00000 -0.04202 4.53390 R15 4.68050 0.00109 0.00866 0.00000 0.00871 4.68921 R16 4.57598 -0.00307 -0.04212 0.00000 -0.04210 4.53388 R17 4.68043 0.00109 0.00869 0.00000 0.00874 4.68917 R18 2.06483 -0.00135 -0.00442 0.00000 -0.00443 2.06040 R19 2.06984 -0.00476 -0.00718 0.00000 -0.00721 2.06263 R20 2.66524 -0.00630 -0.00689 0.00000 -0.00689 2.65835 R21 2.07433 -0.00477 -0.00712 0.00000 -0.00712 2.06722 R22 2.66529 -0.00628 -0.00690 0.00000 -0.00690 2.65839 R23 2.06482 -0.00134 -0.00442 0.00000 -0.00443 2.06039 R24 2.06983 -0.00476 -0.00717 0.00000 -0.00720 2.06263 A1 1.97045 0.00041 0.00350 0.00000 0.00352 1.97397 A2 2.06711 -0.00118 0.00001 0.00000 0.00004 2.06715 A3 2.07083 0.00012 0.00385 0.00000 0.00390 2.07474 A4 2.05119 0.00233 0.00115 0.00000 0.00120 2.05240 A5 2.11568 -0.00579 -0.00801 0.00000 -0.00800 2.10768 A6 2.05117 0.00233 0.00115 0.00000 0.00120 2.05237 A7 2.06704 -0.00118 0.00004 0.00000 0.00008 2.06712 A8 2.07079 0.00011 0.00384 0.00000 0.00389 2.07468 A9 1.97042 0.00041 0.00350 0.00000 0.00352 1.97394 A10 1.97045 0.00041 0.00349 0.00000 0.00352 1.97397 A11 2.06709 -0.00118 0.00003 0.00000 0.00006 2.06715 A12 2.07084 0.00011 0.00386 0.00000 0.00391 2.07475 A13 2.05119 0.00233 0.00116 0.00000 0.00121 2.05240 A14 2.11570 -0.00579 -0.00801 0.00000 -0.00799 2.10770 A15 2.05118 0.00233 0.00116 0.00000 0.00121 2.05238 A16 2.06701 -0.00118 0.00006 0.00000 0.00010 2.06710 A17 2.07077 0.00011 0.00388 0.00000 0.00393 2.07470 A18 1.97041 0.00041 0.00349 0.00000 0.00351 1.97393 D1 2.87075 -0.00019 0.00037 0.00000 0.00039 2.87114 D2 -0.66015 -0.00286 -0.01488 0.00000 -0.01488 -0.67502 D3 0.37252 0.00073 -0.01319 0.00000 -0.01321 0.35931 D4 3.12481 -0.00194 -0.02844 0.00000 -0.02848 3.09633 D5 0.66020 0.00287 0.01489 0.00000 0.01489 0.67509 D6 -3.12499 0.00193 0.02848 0.00000 0.02852 -3.09647 D7 -2.87069 0.00020 -0.00036 0.00000 -0.00038 -2.87107 D8 -0.37269 -0.00074 0.01323 0.00000 0.01325 -0.35944 D9 2.87074 -0.00019 0.00037 0.00000 0.00040 2.87113 D10 -0.66012 -0.00286 -0.01482 0.00000 -0.01482 -0.67494 D11 0.37251 0.00074 -0.01322 0.00000 -0.01323 0.35928 D12 3.12484 -0.00194 -0.02841 0.00000 -0.02845 3.09639 D13 0.66025 0.00286 0.01475 0.00000 0.01475 0.67501 D14 -3.12504 0.00194 0.02843 0.00000 0.02847 -3.09657 D15 -2.87060 0.00019 -0.00044 0.00000 -0.00046 -2.87107 D16 -0.37271 -0.00073 0.01324 0.00000 0.01325 -0.35946 Item Value Threshold Converged? Maximum Force 0.006299 0.000450 NO RMS Force 0.002989 0.000300 NO Maximum Displacement 0.081449 0.001800 NO RMS Displacement 0.024284 0.001200 NO Predicted change in Energy=-7.193080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016600 -0.004343 -0.005667 2 1 0 0.026851 -0.000177 1.084587 3 1 0 1.016352 0.012048 -0.443396 4 6 0 -1.026204 0.668156 -0.668378 5 1 0 -0.895398 0.881493 -1.733293 6 6 0 -2.340572 0.627551 -0.168637 7 1 0 -2.487292 0.673869 0.910766 8 1 0 -3.133539 1.124670 -0.730296 9 6 0 -0.489616 -1.947416 -0.218431 10 1 0 -0.342805 -1.993710 -1.297825 11 1 0 0.303323 -2.444470 0.343308 12 6 0 -1.804003 -1.987849 0.281226 13 1 0 -1.934926 -2.201147 1.346136 14 6 0 -2.846749 -1.315312 -0.381606 15 1 0 -2.856905 -1.319589 -1.471860 16 1 0 -3.846552 -1.331792 0.055989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090310 0.000000 3 H 1.091503 1.820437 0.000000 4 C 1.406727 2.151390 2.157112 0.000000 5 H 2.145026 3.093272 2.464662 1.093923 0.000000 6 C 2.445835 2.751236 3.423927 1.406752 2.145033 7 H 2.751235 2.608728 3.814090 2.151396 3.093264 8 H 3.423906 3.814072 4.306023 2.157104 2.464633 9 C 2.019172 2.399236 2.481541 2.707692 3.234531 10 H 2.399255 3.128371 2.569128 2.819356 2.960031 11 H 2.481575 2.569143 2.676152 3.532646 4.100150 12 C 2.707619 2.819265 3.532572 2.925932 3.621736 13 H 3.234466 2.959940 4.100085 3.621732 4.479528 14 C 3.171551 3.483802 4.085248 2.707539 3.234313 15 H 3.483766 4.073366 4.222927 2.819251 2.959834 16 H 4.085323 4.223086 5.069825 3.532543 4.099935 6 7 8 9 10 6 C 0.000000 7 H 1.090313 0.000000 8 H 1.091506 1.820423 0.000000 9 C 3.171588 3.483810 4.085345 0.000000 10 H 3.483841 4.073411 4.223101 1.090316 0.000000 11 H 4.085288 4.222982 5.069852 1.091497 1.820435 12 C 2.707507 2.819210 3.532508 1.406736 2.151404 13 H 3.234288 2.959793 4.099915 2.145034 3.093285 14 C 2.018982 2.399225 2.481400 2.445865 2.751257 15 H 2.399238 3.128482 2.569211 2.751238 2.608721 16 H 2.481422 2.569224 2.675974 3.423933 3.814078 11 12 13 14 15 11 H 0.000000 12 C 2.157123 0.000000 13 H 2.464676 1.093924 0.000000 14 C 3.423952 1.406759 2.145045 0.000000 15 H 3.814083 2.151391 3.093266 1.090309 0.000000 16 H 4.306049 2.157115 2.464664 1.091498 1.820405 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 -0.976701 1.223106 0.254624 2 1 0 -0.821721 1.304568 1.330784 3 1 0 -1.322636 2.153251 -0.199841 4 6 0 -1.438785 0.000254 -0.264984 5 1 0 -1.834658 0.000269 -1.284764 6 6 0 -0.977063 -1.222729 0.254708 7 1 0 -0.822177 -1.304160 1.330887 8 1 0 -1.323414 -2.152772 -0.199656 9 6 0 0.977197 1.222760 -0.254629 10 1 0 0.822263 1.304274 -1.330798 11 1 0 1.323504 2.152764 0.199824 12 6 0 1.438747 -0.000292 0.265008 13 1 0 1.834613 -0.000429 1.284792 14 6 0 0.976593 -1.223105 -0.254716 15 1 0 0.821694 -1.304447 -1.330896 16 1 0 1.322607 -2.153285 0.199605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4827553 3.9644062 2.4134107 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1455085228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556708856 A.U. after 14 cycles Convg = 0.4768D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001666913 -0.001191952 0.000419110 2 1 0.000159932 0.000548271 -0.001671340 3 1 -0.001544131 0.000468151 0.000628450 4 6 0.000106401 0.000191775 -0.000599570 5 1 -0.000328281 -0.000689657 0.002090129 6 6 0.000763509 -0.001871924 0.000583205 7 1 0.000350014 0.000495654 -0.001657915 8 1 0.001476007 -0.000341977 0.000838281 9 6 -0.000798513 0.001859175 -0.000592380 10 1 -0.000352020 -0.000496768 0.001661903 11 1 -0.001473870 0.000342194 -0.000833342 12 6 -0.000081988 -0.000208929 0.000593242 13 1 0.000330289 0.000690104 -0.002090355 14 6 0.001677426 0.001217917 -0.000413922 15 1 -0.000158663 -0.000545976 0.001668602 16 1 0.001540803 -0.000466059 -0.000624100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090355 RMS 0.001049508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002949249 RMS 0.001145529 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 Eigenvalues --- 0.02195 0.02227 0.02227 0.02237 0.02291 Eigenvalues --- 0.02352 0.02352 0.02382 0.02518 0.02620 Eigenvalues --- 0.02759 0.02952 0.03231 0.04346 0.04770 Eigenvalues --- 0.07809 0.13669 0.14324 0.15335 0.15450 Eigenvalues --- 0.15758 0.15779 0.16000 0.16000 0.16000 Eigenvalues --- 0.16512 0.18068 0.26403 0.33108 0.33729 Eigenvalues --- 0.34455 0.35042 0.36485 0.36501 0.36667 Eigenvalues --- 0.36669 0.36825 0.39002 0.44732 0.47360 Eigenvalues --- 0.47446 0.490881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.78655399D-04. Quartic linear search produced a step of 0.00271. Iteration 1 RMS(Cart)= 0.00812904 RMS(Int)= 0.00005293 Iteration 2 RMS(Cart)= 0.00004045 RMS(Int)= 0.00003538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06039 -0.00179 0.00001 -0.00380 -0.00379 2.05660 R2 2.06264 -0.00133 0.00002 -0.00342 -0.00340 2.05924 R3 2.65833 -0.00294 0.00002 -0.00500 -0.00499 2.65334 R4 3.81568 -0.00060 -0.00005 -0.01353 -0.01356 3.80212 R5 4.53394 0.00022 0.00011 0.00812 0.00823 4.54216 R6 4.68950 -0.00055 -0.00002 -0.00277 -0.00280 4.68670 R7 4.53390 0.00023 0.00011 0.00824 0.00835 4.54225 R8 4.68943 -0.00055 -0.00002 -0.00261 -0.00265 4.68679 R9 2.06722 -0.00220 0.00002 -0.00484 -0.00482 2.06240 R10 2.65838 -0.00292 0.00002 -0.00497 -0.00496 2.65342 R11 2.06039 -0.00179 0.00001 -0.00379 -0.00378 2.05661 R12 2.06265 -0.00133 0.00002 -0.00342 -0.00340 2.05925 R13 3.81532 -0.00061 -0.00005 -0.01364 -0.01367 3.80165 R14 4.53390 0.00021 0.00011 0.00788 0.00798 4.54189 R15 4.68921 -0.00055 -0.00002 -0.00266 -0.00269 4.68652 R16 4.53388 0.00022 0.00011 0.00797 0.00808 4.54196 R17 4.68917 -0.00055 -0.00002 -0.00272 -0.00276 4.68641 R18 2.06040 -0.00180 0.00001 -0.00381 -0.00379 2.05661 R19 2.06263 -0.00132 0.00002 -0.00341 -0.00338 2.05924 R20 2.65835 -0.00295 0.00002 -0.00503 -0.00501 2.65334 R21 2.06722 -0.00221 0.00002 -0.00484 -0.00482 2.06240 R22 2.65839 -0.00293 0.00002 -0.00500 -0.00498 2.65341 R23 2.06039 -0.00178 0.00001 -0.00378 -0.00377 2.05662 R24 2.06263 -0.00132 0.00002 -0.00341 -0.00339 2.05924 A1 1.97397 0.00017 -0.00001 -0.00259 -0.00268 1.97129 A2 2.06715 -0.00005 0.00000 -0.00302 -0.00309 2.06406 A3 2.07474 -0.00084 -0.00001 -0.00598 -0.00607 2.06867 A4 2.05240 0.00031 0.00000 0.00065 0.00063 2.05303 A5 2.10768 -0.00063 0.00002 -0.00445 -0.00443 2.10325 A6 2.05237 0.00031 0.00000 0.00067 0.00065 2.05302 A7 2.06712 -0.00006 0.00000 -0.00307 -0.00313 2.06398 A8 2.07468 -0.00084 -0.00001 -0.00601 -0.00609 2.06860 A9 1.97394 0.00017 -0.00001 -0.00262 -0.00271 1.97123 A10 1.97397 0.00018 -0.00001 -0.00260 -0.00269 1.97128 A11 2.06715 -0.00006 0.00000 -0.00305 -0.00311 2.06403 A12 2.07475 -0.00084 -0.00001 -0.00601 -0.00610 2.06865 A13 2.05240 0.00031 0.00000 0.00065 0.00063 2.05303 A14 2.10770 -0.00063 0.00002 -0.00449 -0.00448 2.10322 A15 2.05238 0.00031 0.00000 0.00066 0.00064 2.05302 A16 2.06710 -0.00006 0.00000 -0.00306 -0.00313 2.06398 A17 2.07470 -0.00084 -0.00001 -0.00601 -0.00609 2.06861 A18 1.97393 0.00018 -0.00001 -0.00260 -0.00269 1.97124 D1 2.87114 -0.00042 0.00000 -0.00393 -0.00391 2.86723 D2 -0.67502 -0.00037 0.00004 -0.01227 -0.01221 -0.68723 D3 0.35931 0.00073 0.00003 0.01644 0.01646 0.37577 D4 3.09633 0.00078 0.00007 0.00810 0.00816 3.10449 D5 0.67509 0.00037 -0.00004 0.01237 0.01231 0.68740 D6 -3.09647 -0.00078 -0.00007 -0.00815 -0.00821 -3.10468 D7 -2.87107 0.00042 0.00000 0.00403 0.00401 -2.86705 D8 -0.35944 -0.00073 -0.00003 -0.01649 -0.01651 -0.37595 D9 2.87113 -0.00042 0.00000 -0.00393 -0.00391 2.86722 D10 -0.67494 -0.00037 0.00004 -0.01242 -0.01236 -0.68730 D11 0.35928 0.00073 0.00003 0.01654 0.01655 0.37584 D12 3.09639 0.00078 0.00007 0.00805 0.00811 3.10450 D13 0.67501 0.00038 -0.00004 0.01252 0.01246 0.68747 D14 -3.09657 -0.00078 -0.00007 -0.00795 -0.00801 -3.10458 D15 -2.87107 0.00042 0.00000 0.00403 0.00402 -2.86705 D16 -0.35946 -0.00073 -0.00003 -0.01644 -0.01646 -0.37592 Item Value Threshold Converged? Maximum Force 0.002949 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.017009 0.001800 NO RMS Displacement 0.008155 0.001200 NO Predicted change in Energy=-1.392858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011754 -0.007043 -0.003079 2 1 0 0.023207 0.007967 1.085063 3 1 0 1.010200 0.018684 -0.438854 4 6 0 -1.026901 0.665793 -0.666366 5 1 0 -0.897852 0.872492 -1.730190 6 6 0 -2.338048 0.622779 -0.165744 7 1 0 -2.480268 0.679168 0.911762 8 1 0 -3.125413 1.127371 -0.725125 9 6 0 -0.492176 -1.942623 -0.221508 10 1 0 -0.349981 -1.998778 -1.299025 11 1 0 0.295259 -2.447185 0.337797 12 6 0 -1.803252 -1.985606 0.279181 13 1 0 -1.932249 -2.192380 1.342996 14 6 0 -2.841911 -1.312580 -0.383986 15 1 0 -2.853469 -1.327687 -1.472135 16 1 0 -3.840335 -1.338389 0.051836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088306 0.000000 3 H 1.089704 1.815652 0.000000 4 C 1.404088 2.145452 2.149486 0.000000 5 H 2.140999 3.085676 2.457071 1.091375 0.000000 6 C 2.438177 2.741904 3.413251 1.404129 2.141030 7 H 2.741897 2.597679 3.800496 2.145448 3.085665 8 H 3.413219 3.800481 4.291204 2.149479 2.457061 9 C 2.011996 2.403653 2.480141 2.699567 3.219560 10 H 2.403609 3.138498 2.580724 2.821066 2.954701 11 H 2.480093 2.580734 2.682319 3.528042 4.089051 12 C 2.699747 2.821300 3.528210 2.920051 3.609161 13 H 3.219745 2.954973 4.089229 3.609202 4.461825 14 C 3.161159 3.480065 4.076031 2.699622 3.219654 15 H 3.480191 4.074125 4.219990 2.821272 2.954965 16 H 4.076039 4.219857 5.060644 3.528168 4.089232 6 7 8 9 10 6 C 0.000000 7 H 1.088313 0.000000 8 H 1.089708 1.815626 0.000000 9 C 3.160956 3.480029 4.075835 0.000000 10 H 3.479842 4.073954 4.219620 1.088309 0.000000 11 H 4.075848 4.219843 5.060459 1.089705 1.815651 12 C 2.699563 2.821265 3.528083 1.404086 2.145438 13 H 3.219641 2.955009 4.089194 2.140995 3.085665 14 C 2.011746 2.403500 2.479942 2.438157 2.741875 15 H 2.403463 3.138425 2.580560 2.741882 2.597649 16 H 2.479998 2.580658 2.682304 3.413208 3.800462 11 12 13 14 15 11 H 0.000000 12 C 2.149474 0.000000 13 H 2.457060 1.091375 0.000000 14 C 3.413229 1.404125 2.141028 0.000000 15 H 3.800476 2.145442 3.085661 1.088315 0.000000 16 H 4.291194 2.149484 2.457069 1.089705 1.815629 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 -0.974763 -1.218107 -0.253815 2 1 0 -0.834200 -1.297977 -1.330045 3 1 0 -1.328690 -2.144269 0.198308 4 6 0 -1.435228 0.001449 0.267836 5 1 0 -1.820967 0.001833 1.288769 6 6 0 -0.972059 1.220069 -0.253719 7 1 0 -0.831499 1.299701 -1.329975 8 1 0 -1.324127 2.146933 0.198427 9 6 0 0.972141 -1.220042 0.253813 10 1 0 0.831363 -1.299588 1.330042 11 1 0 1.324151 -2.146960 -0.198260 12 6 0 1.435272 -0.001487 -0.267810 13 1 0 1.821067 -0.001940 -1.288722 14 6 0 0.974645 1.218114 0.253692 15 1 0 0.834201 1.298060 1.329942 16 1 0 1.328650 2.144231 -0.198463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5072008 3.9811920 2.4273184 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6700213026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556853223 A.U. after 13 cycles Convg = 0.3764D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027001 -0.001268361 -0.000142499 2 1 -0.000007022 -0.000273502 -0.000137432 3 1 -0.000175342 -0.000183773 0.000164758 4 6 0.000189903 0.000450810 -0.000898847 5 1 -0.000070140 -0.000141166 0.000470655 6 6 -0.000658070 -0.001101161 -0.000176557 7 1 -0.000111534 -0.000243124 -0.000147222 8 1 0.000038326 -0.000241162 0.000180482 9 6 0.000645712 0.001068659 0.000183514 10 1 0.000113330 0.000245089 0.000147572 11 1 -0.000038438 0.000238869 -0.000180889 12 6 -0.000168495 -0.000445975 0.000908572 13 1 0.000070515 0.000140689 -0.000470460 14 6 -0.000034324 0.001299585 0.000122417 15 1 0.000004269 0.000269582 0.000140673 16 1 0.000174309 0.000184939 -0.000164737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299585 RMS 0.000455013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000489151 RMS 0.000208578 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 Trust test= 1.04D+00 RLast= 5.65D-02 DXMaxT set to 1.70D-01 Eigenvalues --- 0.02194 0.02222 0.02227 0.02227 0.02290 Eigenvalues --- 0.02325 0.02352 0.02353 0.02532 0.02786 Eigenvalues --- 0.03004 0.03178 0.03304 0.03667 0.04818 Eigenvalues --- 0.07385 0.13678 0.14271 0.15304 0.15424 Eigenvalues --- 0.15756 0.15899 0.16000 0.16000 0.16000 Eigenvalues --- 0.16489 0.18098 0.26317 0.33003 0.33682 Eigenvalues --- 0.34213 0.35018 0.35926 0.36485 0.36501 Eigenvalues --- 0.36667 0.36669 0.39478 0.44766 0.47361 Eigenvalues --- 0.47446 0.522511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.88600365D-05. Quartic linear search produced a step of 0.03736. Iteration 1 RMS(Cart)= 0.00289209 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 0.00006 -0.00014 -0.00009 -0.00024 2.05636 R2 2.05924 -0.00004 -0.00013 -0.00032 -0.00045 2.05879 R3 2.65334 0.00039 -0.00019 0.00068 0.00050 2.65384 R4 3.80212 -0.00037 -0.00051 -0.01111 -0.01161 3.79051 R5 4.54216 -0.00036 0.00031 -0.00975 -0.00944 4.53272 R6 4.68670 -0.00030 -0.00010 -0.00840 -0.00850 4.67820 R7 4.54225 -0.00037 0.00031 -0.01002 -0.00971 4.53254 R8 4.68679 -0.00031 -0.00010 -0.00917 -0.00927 4.67752 R9 2.06240 -0.00049 -0.00018 -0.00151 -0.00169 2.06071 R10 2.65342 0.00040 -0.00019 0.00070 0.00051 2.65393 R11 2.05661 0.00005 -0.00014 -0.00011 -0.00025 2.05636 R12 2.05925 -0.00004 -0.00013 -0.00034 -0.00047 2.05878 R13 3.80165 -0.00038 -0.00051 -0.01136 -0.01187 3.78978 R14 4.54189 -0.00035 0.00030 -0.00957 -0.00927 4.53261 R15 4.68652 -0.00032 -0.00010 -0.00954 -0.00964 4.67688 R16 4.54196 -0.00036 0.00030 -0.00973 -0.00943 4.53253 R17 4.68641 -0.00031 -0.00010 -0.00872 -0.00883 4.67758 R18 2.05661 0.00005 -0.00014 -0.00011 -0.00026 2.05635 R19 2.05924 -0.00005 -0.00013 -0.00035 -0.00047 2.05877 R20 2.65334 0.00039 -0.00019 0.00068 0.00049 2.65383 R21 2.06240 -0.00049 -0.00018 -0.00151 -0.00169 2.06071 R22 2.65341 0.00041 -0.00019 0.00073 0.00054 2.65395 R23 2.05662 0.00005 -0.00014 -0.00012 -0.00026 2.05636 R24 2.05924 -0.00003 -0.00013 -0.00030 -0.00043 2.05881 A1 1.97129 -0.00011 -0.00010 -0.00113 -0.00124 1.97005 A2 2.06406 0.00000 -0.00012 -0.00007 -0.00019 2.06387 A3 2.06867 0.00006 -0.00023 0.00007 -0.00016 2.06851 A4 2.05303 0.00008 0.00002 0.00021 0.00024 2.05327 A5 2.10325 -0.00018 -0.00017 -0.00136 -0.00153 2.10171 A6 2.05302 0.00008 0.00002 0.00022 0.00024 2.05326 A7 2.06398 0.00001 -0.00012 0.00000 -0.00012 2.06386 A8 2.06860 0.00006 -0.00023 0.00016 -0.00007 2.06853 A9 1.97123 -0.00011 -0.00010 -0.00109 -0.00119 1.97004 A10 1.97128 -0.00011 -0.00010 -0.00107 -0.00118 1.97011 A11 2.06403 0.00001 -0.00012 0.00004 -0.00008 2.06395 A12 2.06865 0.00007 -0.00023 0.00019 -0.00004 2.06862 A13 2.05303 0.00008 0.00002 0.00023 0.00025 2.05327 A14 2.10322 -0.00017 -0.00017 -0.00132 -0.00149 2.10174 A15 2.05302 0.00008 0.00002 0.00022 0.00024 2.05326 A16 2.06398 0.00001 -0.00012 -0.00004 -0.00016 2.06382 A17 2.06861 0.00005 -0.00023 0.00004 -0.00019 2.06842 A18 1.97124 -0.00011 -0.00010 -0.00114 -0.00125 1.96999 D1 2.86723 -0.00002 -0.00015 0.00132 0.00117 2.86840 D2 -0.68723 -0.00004 -0.00046 -0.00109 -0.00155 -0.68878 D3 0.37577 0.00009 0.00061 0.00354 0.00415 0.37992 D4 3.10449 0.00008 0.00030 0.00113 0.00144 3.10593 D5 0.68740 0.00003 0.00046 0.00100 0.00146 0.68886 D6 -3.10468 -0.00007 -0.00031 -0.00088 -0.00119 -3.10587 D7 -2.86705 0.00002 0.00015 -0.00141 -0.00126 -2.86831 D8 -0.37595 -0.00009 -0.00062 -0.00329 -0.00391 -0.37986 D9 2.86722 -0.00002 -0.00015 0.00136 0.00122 2.86843 D10 -0.68730 -0.00003 -0.00046 -0.00090 -0.00136 -0.68866 D11 0.37584 0.00008 0.00062 0.00311 0.00373 0.37956 D12 3.10450 0.00007 0.00030 0.00085 0.00115 3.10566 D13 0.68747 0.00003 0.00047 0.00084 0.00131 0.68877 D14 -3.10458 -0.00009 -0.00030 -0.00140 -0.00170 -3.10628 D15 -2.86705 0.00002 0.00015 -0.00141 -0.00126 -2.86832 D16 -0.37592 -0.00010 -0.00061 -0.00366 -0.00427 -0.38019 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.007396 0.001800 NO RMS Displacement 0.002892 0.001200 NO Predicted change in Energy=-1.964042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010363 -0.010130 -0.003436 2 1 0 0.021699 0.005388 1.084575 3 1 0 1.009136 0.016632 -0.437802 4 6 0 -1.027657 0.663891 -0.667068 5 1 0 -0.899203 0.868979 -1.730357 6 6 0 -2.338772 0.619946 -0.165683 7 1 0 -2.480356 0.676564 0.911759 8 1 0 -3.126173 1.125740 -0.723446 9 6 0 -0.491448 -1.939938 -0.221282 10 1 0 -0.349650 -1.996597 -1.298688 11 1 0 0.295880 -2.445564 0.336722 12 6 0 -1.802587 -1.983537 0.279922 13 1 0 -1.931235 -2.188466 1.343219 14 6 0 -2.840465 -1.309441 -0.383989 15 1 0 -2.851631 -1.325201 -1.471995 16 1 0 -3.839337 -1.336282 0.050171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088180 0.000000 3 H 1.089467 1.814605 0.000000 4 C 1.404350 2.145467 2.149427 0.000000 5 H 2.140654 3.085076 2.457428 1.090479 0.000000 6 C 2.437572 2.740922 3.412701 1.404400 2.140696 7 H 2.740951 2.596271 3.799129 2.145504 3.085100 8 H 3.412693 3.799109 4.290979 2.149477 2.457477 9 C 2.005849 2.398515 2.475238 2.695584 3.214589 10 H 2.398613 3.134612 2.576921 2.817239 2.949555 11 H 2.475594 2.577135 2.677878 3.525345 4.085001 12 C 2.694702 2.816258 3.524428 2.916536 3.604743 13 H 3.213787 2.948532 4.084149 3.604670 4.456448 14 C 3.155987 3.475261 4.071952 2.694521 3.213521 15 H 3.475211 4.069710 4.216112 2.816252 2.948415 16 H 4.072069 4.216358 5.057291 3.524297 4.083852 6 7 8 9 10 6 C 0.000000 7 H 1.088179 0.000000 8 H 1.089462 1.814589 0.000000 9 C 3.157325 3.476437 4.073368 0.000000 10 H 3.476579 4.070844 4.217698 1.088174 0.000000 11 H 4.073224 4.217326 5.058519 1.089455 1.814620 12 C 2.695215 2.816865 3.525086 1.404347 2.145509 13 H 3.214039 2.948913 4.084475 2.140657 3.085109 14 C 2.005464 2.398511 2.475271 2.437597 2.740988 15 H 2.398556 3.134835 2.577365 2.740921 2.596289 16 H 2.474897 2.576958 2.677431 3.412690 3.799125 11 12 13 14 15 11 H 0.000000 12 C 2.149479 0.000000 13 H 2.457474 1.090480 0.000000 14 C 3.412749 1.404412 2.140708 0.000000 15 H 3.799144 2.145486 3.085090 1.088177 0.000000 16 H 4.290996 2.149437 2.457447 1.089478 1.814573 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 -0.960835 1.225783 0.253966 2 1 0 -0.819139 1.304093 1.330035 3 1 0 -1.308088 2.155130 -0.196219 4 6 0 -1.433503 0.010552 -0.267569 5 1 0 -1.818342 0.013432 -1.287880 6 6 0 -0.979324 -1.211719 0.254078 7 1 0 -0.838914 -1.292103 1.330162 8 1 0 -1.340593 -2.135725 -0.196060 9 6 0 0.979603 1.211762 -0.253908 10 1 0 0.839182 1.292365 -1.329969 11 1 0 1.340766 2.135672 0.196496 12 6 0 1.433431 -0.010631 0.267615 13 1 0 1.818169 -0.013737 1.287965 14 6 0 0.960614 -1.225761 -0.254185 15 1 0 0.819107 -1.303846 -1.330293 16 1 0 1.307938 -2.155198 0.195786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5090541 3.9967945 2.4335827 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8607663280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556885865 A.U. after 13 cycles Convg = 0.2634D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007927 -0.001138867 -0.000109684 2 1 -0.000012468 -0.000122494 -0.000027566 3 1 -0.000012815 -0.000177462 0.000028289 4 6 0.000211034 0.000551905 -0.000234339 5 1 0.000016321 0.000042110 -0.000067704 6 6 -0.000575787 -0.001144386 -0.000164184 7 1 -0.000048398 -0.000107495 -0.000022330 8 1 -0.000089222 -0.000167133 0.000018505 9 6 0.000530606 0.001107777 0.000152935 10 1 0.000046276 0.000107053 0.000022588 11 1 0.000090604 0.000169955 -0.000015644 12 6 -0.000169378 -0.000579180 0.000223522 13 1 -0.000017747 -0.000041229 0.000067038 14 6 -0.000009712 0.001196624 0.000137998 15 1 0.000015711 0.000126865 0.000021603 16 1 0.000017048 0.000175957 -0.000031028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196624 RMS 0.000381639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000483091 RMS 0.000184542 Search for a local minimum. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 6 Trust test= 1.66D+00 RLast= 3.27D-02 DXMaxT set to 1.70D-01 Eigenvalues --- 0.00611 0.02206 0.02227 0.02227 0.02284 Eigenvalues --- 0.02349 0.02352 0.02439 0.02535 0.02692 Eigenvalues --- 0.02790 0.03011 0.03234 0.03553 0.04823 Eigenvalues --- 0.07900 0.13660 0.14263 0.15294 0.15417 Eigenvalues --- 0.15754 0.15942 0.16000 0.16000 0.16057 Eigenvalues --- 0.16769 0.18092 0.26555 0.32987 0.33676 Eigenvalues --- 0.34791 0.35009 0.36459 0.36501 0.36666 Eigenvalues --- 0.36668 0.39076 0.41163 0.44769 0.47363 Eigenvalues --- 0.47490 0.535161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.84305246D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01093728 RMS(Int)= 0.00005805 Iteration 2 RMS(Cart)= 0.00006189 RMS(Int)= 0.00002778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05636 0.00012 -0.00047 0.00007 -0.00040 2.05596 R2 2.05879 0.00007 -0.00090 0.00046 -0.00043 2.05836 R3 2.65384 0.00041 0.00099 0.00177 0.00276 2.65660 R4 3.79051 -0.00027 -0.02323 -0.02290 -0.04612 3.74438 R5 4.53272 -0.00029 -0.01888 -0.01226 -0.03113 4.50159 R6 4.67820 -0.00027 -0.01700 -0.02702 -0.04403 4.63417 R7 4.53254 -0.00028 -0.01942 -0.00974 -0.02917 4.50337 R8 4.67752 -0.00015 -0.01853 -0.01123 -0.02976 4.64776 R9 2.06071 0.00008 -0.00338 0.00066 -0.00272 2.05798 R10 2.65393 0.00048 0.00102 0.00226 0.00328 2.65721 R11 2.05636 0.00014 -0.00051 0.00027 -0.00024 2.05612 R12 2.05878 0.00014 -0.00093 0.00103 0.00010 2.05889 R13 3.78978 -0.00029 -0.02374 -0.02359 -0.04733 3.74245 R14 4.53261 -0.00031 -0.01855 -0.01339 -0.03194 4.50067 R15 4.67688 -0.00015 -0.01928 -0.01054 -0.02982 4.64706 R16 4.53253 -0.00030 -0.01886 -0.01330 -0.03215 4.50038 R17 4.67758 -0.00026 -0.01765 -0.02661 -0.04427 4.63331 R18 2.05635 0.00014 -0.00051 0.00023 -0.00028 2.05607 R19 2.05877 0.00014 -0.00095 0.00106 0.00012 2.05889 R20 2.65383 0.00045 0.00099 0.00200 0.00299 2.65682 R21 2.06071 0.00008 -0.00338 0.00065 -0.00273 2.05798 R22 2.65395 0.00042 0.00109 0.00184 0.00293 2.65688 R23 2.05636 0.00015 -0.00052 0.00025 -0.00027 2.05609 R24 2.05881 0.00006 -0.00086 0.00040 -0.00045 2.05836 A1 1.97005 -0.00005 -0.00248 -0.00194 -0.00444 1.96562 A2 2.06387 -0.00007 -0.00037 -0.00161 -0.00201 2.06186 A3 2.06851 0.00011 -0.00032 -0.00017 -0.00051 2.06800 A4 2.05327 0.00010 0.00047 -0.00008 0.00035 2.05361 A5 2.10171 -0.00024 -0.00306 -0.00344 -0.00654 2.09517 A6 2.05326 0.00009 0.00048 -0.00015 0.00029 2.05355 A7 2.06386 -0.00009 -0.00024 -0.00334 -0.00364 2.06022 A8 2.06853 0.00004 -0.00014 -0.00261 -0.00281 2.06571 A9 1.97004 -0.00004 -0.00239 -0.00325 -0.00572 1.96432 A10 1.97011 -0.00004 -0.00236 -0.00312 -0.00554 1.96456 A11 2.06395 -0.00009 -0.00017 -0.00323 -0.00345 2.06050 A12 2.06862 0.00004 -0.00008 -0.00255 -0.00269 2.06593 A13 2.05327 0.00009 0.00050 -0.00020 0.00025 2.05352 A14 2.10174 -0.00024 -0.00297 -0.00370 -0.00671 2.09503 A15 2.05326 0.00010 0.00048 -0.00011 0.00032 2.05358 A16 2.06382 -0.00009 -0.00032 -0.00206 -0.00240 2.06141 A17 2.06842 0.00011 -0.00038 -0.00027 -0.00068 2.06775 A18 1.96999 -0.00005 -0.00250 -0.00209 -0.00462 1.96537 D1 2.86840 -0.00004 0.00234 -0.00405 -0.00171 2.86669 D2 -0.68878 -0.00014 -0.00309 -0.01373 -0.01682 -0.70560 D3 0.37992 0.00001 0.00831 0.00259 0.01089 0.39081 D4 3.10593 -0.00010 0.00287 -0.00709 -0.00422 3.10171 D5 0.68886 0.00017 0.00292 0.01512 0.01801 0.70687 D6 -3.10587 0.00002 -0.00237 -0.00075 -0.00311 -3.10898 D7 -2.86831 0.00006 -0.00252 0.00545 0.00291 -2.86540 D8 -0.37986 -0.00009 -0.00781 -0.01041 -0.01820 -0.39806 D9 2.86843 -0.00006 0.00243 -0.00454 -0.00209 2.86634 D10 -0.68866 -0.00017 -0.00271 -0.01511 -0.01780 -0.70645 D11 0.37956 0.00009 0.00745 0.01080 0.01823 0.39780 D12 3.10566 -0.00002 0.00231 0.00024 0.00253 3.10819 D13 0.68877 0.00016 0.00261 0.01587 0.01848 0.70725 D14 -3.10628 0.00010 -0.00340 0.00806 0.00466 -3.10162 D15 -2.86832 0.00005 -0.00253 0.00528 0.00276 -2.86556 D16 -0.38019 -0.00001 -0.00854 -0.00253 -0.01106 -0.39125 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.034223 0.001800 NO RMS Displacement 0.010918 0.001200 NO Predicted change in Energy=-6.899031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012359 -0.018437 -0.002558 2 1 0 0.024213 0.003070 1.085132 3 1 0 1.012441 0.011458 -0.433121 4 6 0 -1.024578 0.658754 -0.667751 5 1 0 -0.897050 0.859787 -1.730449 6 6 0 -2.337338 0.601872 -0.167109 7 1 0 -2.477190 0.665236 0.910056 8 1 0 -3.125051 1.111177 -0.721332 9 6 0 -0.493064 -1.921828 -0.221110 10 1 0 -0.353801 -1.983441 -1.298423 11 1 0 0.295275 -2.431261 0.332102 12 6 0 -1.805250 -1.979107 0.280412 13 1 0 -1.931933 -2.180957 1.343054 14 6 0 -2.842572 -1.300772 -0.383328 15 1 0 -2.855633 -1.322531 -1.471068 16 1 0 -3.842261 -1.331036 0.048114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087967 0.000000 3 H 1.089239 1.811562 0.000000 4 C 1.405813 2.145340 2.150231 0.000000 5 H 2.141006 3.083859 2.459446 1.089039 0.000000 6 C 2.435762 2.739269 3.411799 1.406135 2.141257 7 H 2.738272 2.593479 3.795929 2.144667 3.083336 8 H 3.411160 3.795929 4.290838 2.149313 2.458761 9 C 1.981442 2.383081 2.459489 2.672340 3.190405 10 H 2.382138 3.125773 2.568070 2.798015 2.926723 11 H 2.452297 2.562518 2.658340 3.505697 4.062850 12 C 2.688494 2.814877 3.522905 2.909772 3.595512 13 H 3.204284 2.943298 4.078090 3.595912 4.445618 14 C 3.152776 3.474885 4.072535 2.688073 3.204341 15 H 3.475998 4.072455 4.221238 2.814884 2.943779 16 H 4.072295 4.219581 5.059843 3.522934 4.078880 6 7 8 9 10 6 C 0.000000 7 H 1.088053 0.000000 8 H 1.089517 1.811081 0.000000 9 C 3.126231 3.450970 4.046813 0.000000 10 H 3.449368 4.049896 4.193987 1.088023 0.000000 11 H 4.047192 4.196295 5.035596 1.089516 1.811203 12 C 2.672984 2.800090 3.506454 1.405929 2.144632 13 H 3.192034 2.930120 4.064894 2.141051 3.083329 14 C 1.980420 2.381498 2.451844 2.435613 2.738141 15 H 2.381652 3.124770 2.560787 2.739212 2.593409 16 H 2.459116 2.567385 2.659106 3.411545 3.795807 11 12 13 14 15 11 H 0.000000 12 C 2.149260 0.000000 13 H 2.458685 1.089036 0.000000 14 C 3.411147 1.405961 2.141117 0.000000 15 H 3.795908 2.145245 3.083731 1.088036 0.000000 16 H 4.290728 2.150203 2.459387 1.089237 1.811469 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 -1.182111 -1.011682 -0.254292 2 1 0 -1.061952 -1.117322 -1.330431 3 1 0 -1.714545 -1.850505 0.192174 4 6 0 -1.403552 0.275877 0.264809 5 1 0 -1.779604 0.352350 1.283996 6 6 0 -0.697635 1.375413 -0.254726 7 1 0 -0.547781 1.424677 -1.331284 8 1 0 -0.867821 2.355959 0.188685 9 6 0 0.697733 -1.375158 0.255792 10 1 0 0.546577 -1.423113 1.332196 11 1 0 0.867618 -2.356222 -0.186585 12 6 0 1.403861 -0.276393 -0.264532 13 1 0 1.780248 -0.353974 -1.283509 14 6 0 1.181773 1.011871 0.252940 15 1 0 1.062374 1.118484 1.329137 16 1 0 1.714475 1.850097 -0.194323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5178469 4.0476825 2.4537392 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4685870989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556865853 A.U. after 14 cycles Convg = 0.6892D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990712 -0.000818188 -0.000244104 2 1 -0.000019804 0.000047939 0.000312451 3 1 0.000212892 -0.000241236 -0.000285111 4 6 -0.000222050 0.000345771 0.000759763 5 1 0.000178931 0.000381399 -0.000919964 6 6 -0.001115490 0.000239859 -0.000305543 7 1 0.000013150 0.000073204 0.000276670 8 1 -0.000097084 0.000099400 -0.000146180 9 6 0.001110427 -0.000395682 0.000392123 10 1 0.000002717 -0.000057522 -0.000278930 11 1 0.000092651 -0.000117608 0.000135056 12 6 0.000289668 -0.000269578 -0.000677300 13 1 -0.000175016 -0.000385896 0.000924220 14 6 0.000947231 0.000934082 0.000052368 15 1 -0.000004817 -0.000087336 -0.000282174 16 1 -0.000222696 0.000251392 0.000286655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115490 RMS 0.000471090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001399734 RMS 0.000598248 Search for a local minimum. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 Trust test=-2.90D-01 RLast= 1.28D-01 DXMaxT set to 8.48D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.71463. Iteration 1 RMS(Cart)= 0.00777965 RMS(Int)= 0.00002227 Iteration 2 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05596 0.00051 0.00029 0.00000 0.00029 2.05625 R2 2.05836 0.00105 0.00031 0.00000 0.00031 2.05867 R3 2.65660 0.00074 -0.00198 0.00000 -0.00198 2.65463 R4 3.74438 -0.00004 0.03296 0.00000 0.03296 3.77734 R5 4.50159 -0.00002 0.02225 0.00000 0.02225 4.52384 R6 4.63417 0.00140 0.03146 0.00000 0.03146 4.66563 R7 4.50337 -0.00034 0.02084 0.00000 0.02085 4.52422 R8 4.64776 -0.00122 0.02127 0.00000 0.02127 4.66903 R9 2.05798 0.00098 0.00195 0.00000 0.00195 2.05993 R10 2.65721 0.00016 -0.00234 0.00000 -0.00234 2.65487 R11 2.05612 0.00029 0.00017 0.00000 0.00017 2.05629 R12 2.05889 -0.00062 -0.00007 0.00000 -0.00008 2.05881 R13 3.74245 -0.00010 0.03382 0.00000 0.03382 3.77627 R14 4.50067 -0.00019 0.02283 0.00000 0.02283 4.52350 R15 4.64706 -0.00128 0.02131 0.00000 0.02131 4.66837 R16 4.50038 -0.00001 0.02298 0.00000 0.02297 4.52335 R17 4.63331 0.00131 0.03164 0.00000 0.03164 4.66495 R18 2.05607 0.00030 0.00020 0.00000 0.00020 2.05627 R19 2.05889 -0.00067 -0.00008 0.00000 -0.00008 2.05880 R20 2.65682 0.00018 -0.00214 0.00000 -0.00214 2.65468 R21 2.05798 0.00098 0.00195 0.00000 0.00195 2.05993 R22 2.65688 0.00085 -0.00209 0.00000 -0.00209 2.65479 R23 2.05609 0.00040 0.00019 0.00000 0.00019 2.05628 R24 2.05836 0.00110 0.00032 0.00000 0.00032 2.05868 A1 1.96562 0.00015 0.00317 0.00000 0.00318 1.96879 A2 2.06186 -0.00013 0.00144 0.00000 0.00144 2.06330 A3 2.06800 -0.00061 0.00037 0.00000 0.00037 2.06837 A4 2.05361 -0.00012 -0.00025 0.00000 -0.00024 2.05337 A5 2.09517 -0.00011 0.00468 0.00000 0.00468 2.09985 A6 2.05355 0.00019 -0.00021 0.00000 -0.00020 2.05335 A7 2.06022 -0.00014 0.00260 0.00000 0.00261 2.06283 A8 2.06571 0.00069 0.00201 0.00000 0.00202 2.06774 A9 1.96432 -0.00001 0.00409 0.00000 0.00410 1.96842 A10 1.96456 -0.00003 0.00396 0.00000 0.00398 1.96854 A11 2.06050 -0.00012 0.00247 0.00000 0.00248 2.06298 A12 2.06593 0.00073 0.00192 0.00000 0.00193 2.06786 A13 2.05352 0.00018 -0.00018 0.00000 -0.00017 2.05335 A14 2.09503 -0.00006 0.00480 0.00000 0.00480 2.09983 A15 2.05358 -0.00015 -0.00023 0.00000 -0.00022 2.05336 A16 2.06141 -0.00006 0.00172 0.00000 0.00172 2.06314 A17 2.06775 -0.00064 0.00048 0.00000 0.00049 2.06824 A18 1.96537 0.00014 0.00330 0.00000 0.00331 1.96868 D1 2.86669 -0.00025 0.00122 0.00000 0.00122 2.86791 D2 -0.70560 -0.00032 0.01202 0.00000 0.01202 -0.69358 D3 0.39081 0.00060 -0.00778 0.00000 -0.00778 0.38303 D4 3.10171 0.00052 0.00301 0.00000 0.00301 3.10472 D5 0.70687 0.00012 -0.01287 0.00000 -0.01286 0.69401 D6 -3.10898 0.00094 0.00222 0.00000 0.00222 -3.10676 D7 -2.86540 -0.00003 -0.00208 0.00000 -0.00208 -2.86748 D8 -0.39806 0.00079 0.01301 0.00000 0.01301 -0.38506 D9 2.86634 0.00002 0.00150 0.00000 0.00149 2.86783 D10 -0.70645 -0.00010 0.01272 0.00000 0.01271 -0.69374 D11 0.39780 -0.00085 -0.01303 0.00000 -0.01303 0.38477 D12 3.10819 -0.00096 -0.00181 0.00000 -0.00181 3.10638 D13 0.70725 0.00024 -0.01320 0.00000 -0.01320 0.69405 D14 -3.10162 -0.00057 -0.00333 0.00000 -0.00333 -3.10495 D15 -2.86556 0.00021 -0.00197 0.00000 -0.00197 -2.86753 D16 -0.39125 -0.00061 0.00790 0.00000 0.00790 -0.38335 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.024451 0.001800 NO RMS Displacement 0.007799 0.001200 NO Predicted change in Energy=-3.400534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010946 -0.012496 -0.003182 2 1 0 0.022425 0.004732 1.084740 3 1 0 1.010097 0.015166 -0.436459 4 6 0 -1.026770 0.662419 -0.667265 5 1 0 -0.898583 0.866348 -1.730388 6 6 0 -2.338365 0.614785 -0.166088 7 1 0 -2.479447 0.673324 0.911281 8 1 0 -3.125856 1.121582 -0.722842 9 6 0 -0.491907 -1.934767 -0.221238 10 1 0 -0.350842 -1.992838 -1.298623 11 1 0 0.295711 -2.441481 0.335400 12 6 0 -1.803356 -1.982265 0.280066 13 1 0 -1.931437 -2.186312 1.343179 14 6 0 -2.841080 -1.306971 -0.383803 15 1 0 -2.852782 -1.324447 -1.471736 16 1 0 -3.840189 -1.334795 0.049578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088119 0.000000 3 H 1.089402 1.813739 0.000000 4 C 1.404767 2.145434 2.149659 0.000000 5 H 2.140760 3.084735 2.458013 1.090068 0.000000 6 C 2.437065 2.740450 3.412454 1.404895 2.140862 7 H 2.740191 2.595470 3.798222 2.145274 3.084607 8 H 3.412268 3.798208 4.290953 2.149438 2.457852 9 C 1.998883 2.394112 2.470744 2.688939 3.207673 10 H 2.393911 3.132097 2.574405 2.811739 2.943023 11 H 2.468946 2.572966 2.672308 3.519729 4.078671 12 C 2.692937 2.815872 3.524011 2.914597 3.602102 13 H 3.211077 2.947040 4.082431 3.602163 4.453351 14 C 3.155089 3.475175 4.072147 2.692688 3.210903 15 H 3.475457 4.070516 4.217605 2.815871 2.947096 16 H 4.072161 4.217307 5.058052 3.523926 4.082444 6 7 8 9 10 6 C 0.000000 7 H 1.088143 0.000000 8 H 1.089477 1.813598 0.000000 9 C 3.148438 3.469157 4.065780 0.000000 10 H 3.468800 4.064855 4.210919 1.088131 0.000000 11 H 4.065786 4.211312 5.051972 1.089472 1.813655 12 C 2.688858 2.812061 3.519759 1.404799 2.145266 13 H 3.207744 2.943530 4.078878 2.140776 3.084611 14 C 1.998316 2.393656 2.468586 2.437040 2.740181 15 H 2.393733 3.131969 2.572638 2.740432 2.595461 16 H 2.470394 2.574236 2.672207 3.412374 3.798184 11 12 13 14 15 11 H 0.000000 12 C 2.149424 0.000000 13 H 2.457828 1.090068 0.000000 14 C 3.412305 1.404854 2.140830 0.000000 15 H 3.798226 2.145421 3.084709 1.088136 0.000000 16 H 4.290934 2.149658 2.458010 1.089409 1.813691 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 -1.016236 -1.179684 -0.254062 2 1 0 -0.879228 -1.264880 -1.330154 3 1 0 -1.408849 -2.091243 0.195059 4 6 0 -1.431502 0.057099 0.266796 5 1 0 -1.815692 0.073110 1.286792 6 6 0 -0.915191 1.255285 -0.254263 7 1 0 -0.772161 1.328381 -1.330485 8 1 0 -1.232870 2.196100 0.193965 9 6 0 0.915406 -1.255250 0.254449 10 1 0 0.771937 -1.328190 1.330612 11 1 0 1.232951 -2.196153 -0.193675 12 6 0 1.431563 -0.057172 -0.266753 13 1 0 1.815830 -0.073317 -1.286717 14 6 0 1.015973 1.179715 0.253833 15 1 0 0.879264 1.265051 1.329969 16 1 0 1.408741 2.091179 -0.195365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5111544 4.0115364 2.4393205 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0329351595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556888333 A.U. after 13 cycles Convg = 0.7124D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224688 -0.001216670 -0.000158108 2 1 -0.000004304 -0.000058168 0.000076151 3 1 0.000056477 -0.000196510 -0.000057628 4 6 0.000055562 0.000564489 0.000052689 5 1 0.000054518 0.000144746 -0.000313212 6 6 -0.000565864 -0.000666824 -0.000176128 7 1 -0.000030688 -0.000089815 0.000051299 8 1 -0.000085374 -0.000100641 -0.000031199 9 6 0.000532732 0.000596324 0.000192796 10 1 0.000033191 0.000094360 -0.000052067 11 1 0.000085061 0.000097461 0.000030242 12 6 -0.000006532 -0.000563043 -0.000037406 13 1 -0.000054678 -0.000145335 0.000313723 14 6 0.000211220 0.001291150 0.000124490 15 1 -0.000000414 0.000050276 -0.000071652 16 1 -0.000056219 0.000198199 0.000056010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291150 RMS 0.000347937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000587333 RMS 0.000232407 Search for a local minimum. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 8 Eigenvalues --- 0.00226 0.02227 0.02227 0.02266 0.02351 Eigenvalues --- 0.02353 0.02456 0.02542 0.02756 0.02796 Eigenvalues --- 0.02906 0.03025 0.03282 0.04835 0.07807 Eigenvalues --- 0.09891 0.13631 0.14374 0.15277 0.15404 Eigenvalues --- 0.15751 0.15999 0.16000 0.16113 0.16566 Eigenvalues --- 0.18041 0.18357 0.26425 0.32961 0.33676 Eigenvalues --- 0.33976 0.35001 0.36501 0.36666 0.36668 Eigenvalues --- 0.38044 0.39177 0.40517 0.44776 0.47355 Eigenvalues --- 0.48542 0.498231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.36073996D-06. Quartic linear search produced a step of -0.72246. Iteration 1 RMS(Cart)= 0.00376505 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05625 0.00023 0.00008 0.00045 0.00053 2.05678 R2 2.05867 0.00032 0.00009 0.00068 0.00077 2.05944 R3 2.65463 0.00055 -0.00057 0.00203 0.00146 2.65609 R4 3.77734 -0.00018 0.00951 -0.01378 -0.00426 3.77308 R5 4.52384 -0.00027 0.00642 -0.00966 -0.00324 4.52059 R6 4.66563 0.00018 0.00908 -0.00774 0.00133 4.66696 R7 4.52422 -0.00028 0.00601 -0.01043 -0.00441 4.51980 R8 4.66903 -0.00042 0.00614 -0.01336 -0.00722 4.66181 R9 2.05993 0.00034 0.00056 0.00022 0.00079 2.06072 R10 2.65487 0.00032 -0.00068 0.00219 0.00151 2.65638 R11 2.05629 0.00019 0.00005 0.00048 0.00053 2.05682 R12 2.05881 -0.00006 -0.00002 0.00061 0.00059 2.05940 R13 3.77627 -0.00021 0.00976 -0.01436 -0.00460 3.77168 R14 4.52350 -0.00026 0.00658 -0.01132 -0.00473 4.51877 R15 4.66837 -0.00044 0.00615 -0.01348 -0.00734 4.66103 R16 4.52335 -0.00027 0.00663 -0.00997 -0.00334 4.52001 R17 4.66495 0.00016 0.00913 -0.00792 0.00120 4.66616 R18 2.05627 0.00019 0.00006 0.00046 0.00052 2.05679 R19 2.05880 -0.00007 -0.00002 0.00061 0.00059 2.05939 R20 2.65468 0.00030 -0.00062 0.00202 0.00140 2.65609 R21 2.05993 0.00034 0.00056 0.00022 0.00078 2.06071 R22 2.65479 0.00059 -0.00060 0.00213 0.00153 2.65632 R23 2.05628 0.00022 0.00006 0.00053 0.00058 2.05686 R24 2.05868 0.00033 0.00009 0.00067 0.00076 2.05945 A1 1.96879 0.00002 0.00091 -0.00169 -0.00078 1.96801 A2 2.06330 -0.00012 0.00041 -0.00139 -0.00098 2.06232 A3 2.06837 -0.00010 0.00010 -0.00034 -0.00024 2.06813 A4 2.05337 0.00008 -0.00008 0.00049 0.00041 2.05378 A5 2.09985 -0.00025 0.00134 -0.00230 -0.00096 2.09890 A6 2.05335 0.00011 -0.00007 0.00056 0.00050 2.05385 A7 2.06283 -0.00008 0.00074 -0.00133 -0.00059 2.06225 A8 2.06774 0.00022 0.00057 -0.00007 0.00051 2.06824 A9 1.96842 -0.00004 0.00117 -0.00146 -0.00029 1.96813 A10 1.96854 -0.00004 0.00113 -0.00138 -0.00025 1.96829 A11 2.06298 -0.00007 0.00070 -0.00125 -0.00054 2.06243 A12 2.06786 0.00024 0.00055 0.00000 0.00055 2.06841 A13 2.05335 0.00011 -0.00006 0.00056 0.00051 2.05386 A14 2.09983 -0.00024 0.00138 -0.00239 -0.00101 2.09883 A15 2.05336 0.00007 -0.00007 0.00049 0.00042 2.05378 A16 2.06314 -0.00012 0.00049 -0.00159 -0.00110 2.06204 A17 2.06824 -0.00010 0.00014 -0.00041 -0.00028 2.06796 A18 1.96868 0.00002 0.00095 -0.00177 -0.00082 1.96786 D1 2.86791 -0.00010 0.00035 -0.00335 -0.00299 2.86492 D2 -0.69358 -0.00023 0.00347 -0.00646 -0.00299 -0.69657 D3 0.38303 0.00020 -0.00225 0.00270 0.00045 0.38348 D4 3.10472 0.00008 0.00087 -0.00042 0.00045 3.10518 D5 0.69401 0.00016 -0.00372 0.00712 0.00340 0.69741 D6 -3.10676 0.00031 0.00064 0.00207 0.00272 -3.10404 D7 -2.86748 0.00003 -0.00060 0.00398 0.00338 -2.86410 D8 -0.38506 0.00018 0.00376 -0.00106 0.00269 -0.38237 D9 2.86783 -0.00002 0.00043 -0.00368 -0.00325 2.86459 D10 -0.69374 -0.00015 0.00367 -0.00702 -0.00335 -0.69710 D11 0.38477 -0.00020 -0.00376 0.00098 -0.00278 0.38199 D12 3.10638 -0.00032 -0.00052 -0.00236 -0.00288 3.10350 D13 0.69405 0.00022 -0.00381 0.00704 0.00323 0.69728 D14 -3.10495 -0.00009 -0.00096 0.00043 -0.00053 -3.10549 D15 -2.86753 0.00010 -0.00057 0.00372 0.00315 -2.86438 D16 -0.38335 -0.00021 0.00228 -0.00290 -0.00062 -0.38396 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.007506 0.001800 NO RMS Displacement 0.003761 0.001200 NO Predicted change in Energy=-1.684559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007762 -0.015170 -0.004430 2 1 0 0.019068 0.002532 1.083768 3 1 0 1.007708 0.011971 -0.436932 4 6 0 -1.028594 0.663738 -0.668206 5 1 0 -0.899447 0.870113 -1.731167 6 6 0 -2.341040 0.616815 -0.166944 7 1 0 -2.481701 0.676227 0.910715 8 1 0 -3.128769 1.123975 -0.723643 9 6 0 -0.489294 -1.936832 -0.220469 10 1 0 -0.348695 -1.995524 -1.298157 11 1 0 0.298651 -2.443887 0.336004 12 6 0 -1.801501 -1.983676 0.280998 13 1 0 -1.930472 -2.190285 1.343933 14 6 0 -2.837876 -1.304195 -0.382415 15 1 0 -2.849472 -1.322212 -1.470650 16 1 0 -3.837761 -1.331607 0.050216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088401 0.000000 3 H 1.089811 1.813843 0.000000 4 C 1.405542 2.145741 2.150538 0.000000 5 H 2.142049 3.085487 2.459409 1.090484 0.000000 6 C 2.437763 2.740755 3.413627 1.405696 2.142229 7 H 2.740976 2.595700 3.799127 2.145850 3.085557 8 H 3.413611 3.799111 4.292924 2.150727 2.459558 9 C 1.996627 2.391777 2.466922 2.693376 3.213934 10 H 2.392194 3.130662 2.571298 2.816163 2.950035 11 H 2.469651 2.573379 2.670474 3.525244 4.085490 12 C 2.688850 2.811393 3.519898 2.916706 3.606469 13 H 3.210289 2.945647 4.080970 3.606596 4.459292 14 C 3.146762 3.466894 4.064946 2.688483 3.210024 15 H 3.467268 4.063068 4.210280 2.811319 2.945634 16 H 4.064977 4.209903 5.051840 3.519794 4.081003 6 7 8 9 10 6 C 0.000000 7 H 1.088423 0.000000 8 H 1.089789 1.813918 0.000000 9 C 3.154828 3.475247 4.072904 0.000000 10 H 3.474680 4.070268 4.217837 1.088404 0.000000 11 H 4.072938 4.218502 5.059614 1.089782 1.813992 12 C 2.693382 2.816789 3.525398 1.405542 2.145813 13 H 3.214207 2.951003 4.085963 2.142099 3.085545 14 C 1.995885 2.391886 2.469223 2.437682 2.740901 15 H 2.391230 3.130482 2.572908 2.740647 2.595571 16 H 2.466512 2.571139 2.670469 3.413473 3.799010 11 12 13 14 15 11 H 0.000000 12 C 2.150687 0.000000 13 H 2.459517 1.090483 0.000000 14 C 3.413623 1.405661 2.142151 0.000000 15 H 3.799057 2.145704 3.085447 1.088445 0.000000 16 H 4.292872 2.150538 2.459427 1.089813 1.813790 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 -0.901229 -1.264454 -0.254721 2 1 0 -0.756180 -1.335542 -1.331068 3 1 0 -1.209274 -2.209336 0.192486 4 6 0 -1.432082 -0.071627 0.265766 5 1 0 -1.819842 -0.092072 1.284775 6 6 0 -1.026912 1.170067 -0.253865 7 1 0 -0.890790 1.256665 -1.330265 8 1 0 -1.429740 2.077923 0.194651 9 6 0 1.027149 -1.169954 0.254150 10 1 0 0.890342 -1.256340 1.330460 11 1 0 1.429795 -2.077986 -0.194156 12 6 0 1.432222 0.071510 -0.265689 13 1 0 1.820165 0.091737 -1.284632 14 6 0 0.900876 1.264455 0.254346 15 1 0 0.756189 1.335762 1.330773 16 1 0 1.209188 2.209213 -0.192943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5096835 4.0124785 2.4387854 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0003336661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556887578 A.U. after 10 cycles Convg = 0.5687D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036482 -0.000577014 -0.000128216 2 1 -0.000011871 -0.000074227 -0.000122516 3 1 -0.000185498 -0.000046231 0.000036294 4 6 0.000206729 0.000257491 0.000177038 5 1 0.000002238 -0.000016449 -0.000045384 6 6 -0.000096156 -0.001166084 -0.000101656 7 1 -0.000029853 -0.000033293 -0.000108423 8 1 0.000063400 -0.000245198 0.000026047 9 6 0.000076436 0.001061696 0.000124476 10 1 0.000034894 0.000038874 0.000105673 11 1 -0.000063907 0.000237858 -0.000028839 12 6 -0.000156117 -0.000239183 -0.000143934 13 1 -0.000002515 0.000015334 0.000046759 14 6 -0.000056157 0.000672520 0.000056462 15 1 0.000001209 0.000063631 0.000142542 16 1 0.000180686 0.000050275 -0.000036324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166084 RMS 0.000283505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000612502 RMS 0.000191411 Search for a local minimum. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 Trust test=-4.48D-02 RLast= 1.86D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.67854. Iteration 1 RMS(Cart)= 0.00254765 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 -0.00003 -0.00036 0.00000 -0.00036 2.05642 R2 2.05944 -0.00029 -0.00052 0.00000 -0.00052 2.05892 R3 2.65609 -0.00026 -0.00099 0.00000 -0.00099 2.65510 R4 3.77308 -0.00024 0.00289 0.00000 0.00289 3.77597 R5 4.52059 -0.00018 0.00220 0.00000 0.00220 4.52279 R6 4.66696 -0.00057 -0.00090 0.00000 -0.00090 4.66606 R7 4.51980 -0.00018 0.00299 0.00000 0.00299 4.52280 R8 4.66181 0.00019 0.00490 0.00000 0.00490 4.66671 R9 2.06072 0.00005 -0.00053 0.00000 -0.00053 2.06018 R10 2.65638 0.00005 -0.00103 0.00000 -0.00103 2.65535 R11 2.05682 0.00000 -0.00036 0.00000 -0.00036 2.05646 R12 2.05940 0.00019 -0.00040 0.00000 -0.00040 2.05900 R13 3.77168 -0.00028 0.00312 0.00000 0.00312 3.77479 R14 4.51877 -0.00014 0.00321 0.00000 0.00321 4.52198 R15 4.66103 0.00017 0.00498 0.00000 0.00498 4.66601 R16 4.52001 -0.00018 0.00227 0.00000 0.00227 4.52228 R17 4.66616 -0.00061 -0.00082 0.00000 -0.00082 4.66534 R18 2.05679 0.00000 -0.00035 0.00000 -0.00035 2.05644 R19 2.05939 0.00017 -0.00040 0.00000 -0.00040 2.05899 R20 2.65609 0.00004 -0.00095 0.00000 -0.00095 2.65514 R21 2.06071 0.00005 -0.00053 0.00000 -0.00053 2.06018 R22 2.65632 -0.00020 -0.00104 0.00000 -0.00104 2.65528 R23 2.05686 -0.00007 -0.00040 0.00000 -0.00040 2.05647 R24 2.05945 -0.00027 -0.00052 0.00000 -0.00052 2.05893 A1 1.96801 -0.00001 0.00053 0.00000 0.00053 1.96854 A2 2.06232 0.00000 0.00067 0.00000 0.00067 2.06299 A3 2.06813 0.00011 0.00016 0.00000 0.00016 2.06830 A4 2.05378 0.00005 -0.00028 0.00000 -0.00028 2.05351 A5 2.09890 -0.00009 0.00065 0.00000 0.00065 2.09955 A6 2.05385 0.00000 -0.00034 0.00000 -0.00034 2.05351 A7 2.06225 -0.00003 0.00040 0.00000 0.00040 2.06265 A8 2.06824 -0.00028 -0.00034 0.00000 -0.00034 2.06790 A9 1.96813 0.00004 0.00019 0.00000 0.00019 1.96833 A10 1.96829 0.00004 0.00017 0.00000 0.00017 1.96846 A11 2.06243 -0.00002 0.00037 0.00000 0.00037 2.06280 A12 2.06841 -0.00026 -0.00037 0.00000 -0.00037 2.06804 A13 2.05386 -0.00001 -0.00034 0.00000 -0.00034 2.05352 A14 2.09883 -0.00007 0.00068 0.00000 0.00068 2.09951 A15 2.05378 0.00004 -0.00028 0.00000 -0.00028 2.05350 A16 2.06204 0.00002 0.00075 0.00000 0.00075 2.06278 A17 2.06796 0.00010 0.00019 0.00000 0.00019 2.06815 A18 1.96786 -0.00002 0.00056 0.00000 0.00056 1.96841 D1 2.86492 -0.00001 0.00203 0.00000 0.00203 2.86695 D2 -0.69657 -0.00011 0.00203 0.00000 0.00203 -0.69454 D3 0.38348 -0.00016 -0.00031 0.00000 -0.00031 0.38318 D4 3.10518 -0.00026 -0.00031 0.00000 -0.00031 3.10487 D5 0.69741 0.00017 -0.00231 0.00000 -0.00231 0.69510 D6 -3.10404 -0.00023 -0.00184 0.00000 -0.00184 -3.10588 D7 -2.86410 0.00009 -0.00229 0.00000 -0.00229 -2.86639 D8 -0.38237 -0.00032 -0.00183 0.00000 -0.00183 -0.38419 D9 2.86459 -0.00008 0.00220 0.00000 0.00220 2.86679 D10 -0.69710 -0.00016 0.00228 0.00000 0.00228 -0.69482 D11 0.38199 0.00030 0.00188 0.00000 0.00188 0.38388 D12 3.10350 0.00022 0.00196 0.00000 0.00196 3.10545 D13 0.69728 0.00009 -0.00219 0.00000 -0.00219 0.69509 D14 -3.10549 0.00024 0.00036 0.00000 0.00036 -3.10512 D15 -2.86438 0.00000 -0.00214 0.00000 -0.00214 -2.86652 D16 -0.38396 0.00016 0.00042 0.00000 0.00042 -0.38354 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.005091 0.001800 NO RMS Displacement 0.002551 0.001200 NO Predicted change in Energy=-5.805797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009923 -0.013356 -0.003583 2 1 0 0.021345 0.004024 1.084428 3 1 0 1.009329 0.014139 -0.436610 4 6 0 -1.027357 0.662844 -0.667568 5 1 0 -0.898863 0.867559 -1.730640 6 6 0 -2.339226 0.615439 -0.166364 7 1 0 -2.480172 0.674258 0.911099 8 1 0 -3.126793 1.122353 -0.723099 9 6 0 -0.491067 -1.935432 -0.220991 10 1 0 -0.350152 -1.993703 -1.298473 11 1 0 0.296657 -2.442256 0.335594 12 6 0 -1.802759 -1.982720 0.280366 13 1 0 -1.931126 -2.187590 1.343422 14 6 0 -2.840050 -1.306079 -0.383357 15 1 0 -2.851717 -1.323728 -1.471387 16 1 0 -3.839409 -1.333770 0.049783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088210 0.000000 3 H 1.089533 1.813773 0.000000 4 C 1.405016 2.145533 2.149942 0.000000 5 H 2.141175 3.084977 2.458462 1.090202 0.000000 6 C 2.437289 2.740548 3.412831 1.405153 2.141301 7 H 2.740443 2.595543 3.798513 2.145459 3.084913 8 H 3.412701 3.798498 4.291587 2.149853 2.458400 9 C 1.998158 2.393361 2.469515 2.690367 3.209688 10 H 2.393359 3.131636 2.573407 2.813163 2.945280 11 H 2.469173 2.573099 2.671718 3.521504 4.080866 12 C 2.691623 2.814431 3.522689 2.915276 3.603507 13 H 3.210823 2.946590 4.081960 3.603589 4.455262 14 C 3.152413 3.472513 4.069832 2.691336 3.210620 15 H 3.472825 4.068121 4.215250 2.814407 2.946625 16 H 4.069852 4.214926 5.056055 3.522597 4.081980 6 7 8 9 10 6 C 0.000000 7 H 1.088233 0.000000 8 H 1.089577 1.813701 0.000000 9 C 3.150495 3.471117 4.068073 0.000000 10 H 3.470693 4.066597 4.213146 1.088219 0.000000 11 H 4.068088 4.213627 5.054432 1.089571 1.813763 12 C 2.690315 2.813582 3.521574 1.405038 2.145442 13 H 3.209825 2.945935 4.081159 2.141201 3.084912 14 C 1.997534 2.393087 2.468791 2.437247 2.740412 15 H 2.392928 3.131491 2.572726 2.740501 2.595495 16 H 2.469146 2.573240 2.671649 3.412728 3.798449 11 12 13 14 15 11 H 0.000000 12 C 2.149830 0.000000 13 H 2.458371 1.090201 0.000000 14 C 3.412729 1.405114 2.141255 0.000000 15 H 3.798493 2.145512 3.084947 1.088236 0.000000 16 H 4.291558 2.149941 2.458467 1.089539 1.813723 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 -0.980381 -1.207871 -0.254274 2 1 0 -0.840656 -1.288656 -1.330449 3 1 0 -1.346382 -2.130892 0.194233 4 6 0 -1.432947 0.016092 0.266466 5 1 0 -1.818656 0.020554 1.286146 6 6 0 -0.951617 1.229248 -0.254136 7 1 0 -0.810646 1.306714 -1.330415 8 1 0 -1.296765 2.160409 0.194184 9 6 0 0.951840 -1.229189 0.254354 10 1 0 0.810354 -1.306475 1.330564 11 1 0 1.296838 -2.160465 -0.193828 12 6 0 1.433032 -0.016181 -0.266412 13 1 0 1.818851 -0.020806 -1.286050 14 6 0 0.980089 1.207894 0.253998 15 1 0 0.840685 1.288843 1.330228 16 1 0 1.346279 2.130808 -0.194587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5105779 4.0119198 2.4391489 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0223737351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556919491 A.U. after 10 cycles Convg = 0.5339D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106039 -0.001013230 -0.000145713 2 1 -0.000014676 -0.000061211 0.000009857 3 1 -0.000025241 -0.000147471 -0.000029669 4 6 0.000088413 0.000413719 0.000111508 5 1 0.000035213 0.000084612 -0.000225393 6 6 -0.000443676 -0.000807783 -0.000153131 7 1 -0.000022706 -0.000074154 -0.000001458 8 1 -0.000033379 -0.000148307 -0.000014447 9 6 0.000415040 0.000726884 0.000171714 10 1 0.000025948 0.000079099 0.000000059 11 1 0.000033002 0.000143884 0.000012888 12 6 -0.000039139 -0.000406788 -0.000090534 13 1 -0.000035423 -0.000085385 0.000226151 14 6 0.000090837 0.001093814 0.000099984 15 1 0.000007996 0.000052434 -0.000000398 16 1 0.000023830 0.000149882 0.000028582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093814 RMS 0.000305315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000339528 RMS 0.000144000 Search for a local minimum. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 Eigenvalues --- 0.00465 0.02189 0.02227 0.02239 0.02267 Eigenvalues --- 0.02353 0.02409 0.02550 0.02581 0.02799 Eigenvalues --- 0.02852 0.03026 0.03276 0.04836 0.07506 Eigenvalues --- 0.11948 0.13623 0.14451 0.15277 0.15404 Eigenvalues --- 0.15751 0.16000 0.16006 0.16149 0.16570 Eigenvalues --- 0.18088 0.21164 0.27341 0.32965 0.33454 Eigenvalues --- 0.33679 0.35000 0.36501 0.36667 0.36689 Eigenvalues --- 0.37118 0.40004 0.41919 0.44781 0.47330 Eigenvalues --- 0.49289 0.521041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03444247D-05. Quartic linear search produced a step of 0.03246. Iteration 1 RMS(Cart)= 0.00300034 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05642 0.00014 0.00001 0.00045 0.00046 2.05687 R2 2.05892 0.00012 0.00001 0.00052 0.00053 2.05945 R3 2.65510 0.00029 0.00002 0.00134 0.00135 2.65645 R4 3.77597 -0.00023 -0.00004 -0.01198 -0.01202 3.76395 R5 4.52279 -0.00023 -0.00003 -0.00947 -0.00950 4.51329 R6 4.66606 -0.00007 0.00001 -0.01207 -0.01206 4.65401 R7 4.52280 -0.00023 -0.00005 -0.00751 -0.00755 4.51524 R8 4.66671 -0.00023 -0.00008 -0.00668 -0.00676 4.65995 R9 2.06018 0.00024 0.00001 0.00062 0.00063 2.06081 R10 2.65535 0.00024 0.00002 0.00116 0.00117 2.65653 R11 2.05646 0.00012 0.00001 0.00037 0.00038 2.05684 R12 2.05900 0.00003 0.00001 0.00009 0.00010 2.05910 R13 3.77479 -0.00026 -0.00005 -0.01284 -0.01289 3.76191 R14 4.52198 -0.00021 -0.00005 -0.00546 -0.00551 4.51647 R15 4.66601 -0.00025 -0.00008 -0.00814 -0.00821 4.65780 R16 4.52228 -0.00023 -0.00003 -0.00923 -0.00927 4.51301 R17 4.66534 -0.00010 0.00001 -0.01332 -0.01331 4.65203 R18 2.05644 0.00012 0.00001 0.00038 0.00039 2.05682 R19 2.05899 0.00001 0.00001 0.00005 0.00005 2.05904 R20 2.65514 0.00022 0.00001 0.00109 0.00111 2.65624 R21 2.06018 0.00024 0.00001 0.00062 0.00063 2.06081 R22 2.65528 0.00034 0.00002 0.00153 0.00155 2.65683 R23 2.05647 0.00011 0.00001 0.00035 0.00036 2.05682 R24 2.05893 0.00014 0.00001 0.00059 0.00060 2.05953 A1 1.96854 0.00002 -0.00001 -0.00098 -0.00100 1.96754 A2 2.06299 -0.00009 -0.00001 -0.00138 -0.00139 2.06160 A3 2.06830 -0.00004 0.00000 -0.00127 -0.00128 2.06702 A4 2.05351 0.00004 0.00000 -0.00045 -0.00045 2.05305 A5 2.09955 -0.00014 -0.00001 -0.00208 -0.00210 2.09744 A6 2.05351 0.00005 0.00001 -0.00047 -0.00047 2.05304 A7 2.06265 -0.00006 -0.00001 -0.00078 -0.00078 2.06186 A8 2.06790 0.00006 0.00001 -0.00009 -0.00008 2.06782 A9 1.96833 -0.00001 0.00000 -0.00086 -0.00087 1.96746 A10 1.96846 -0.00001 0.00000 -0.00083 -0.00083 1.96763 A11 2.06280 -0.00006 -0.00001 -0.00068 -0.00069 2.06211 A12 2.06804 0.00007 0.00001 0.00005 0.00005 2.06809 A13 2.05352 0.00005 0.00001 -0.00041 -0.00041 2.05311 A14 2.09951 -0.00012 -0.00001 -0.00190 -0.00192 2.09759 A15 2.05350 0.00004 0.00000 -0.00044 -0.00045 2.05305 A16 2.06278 -0.00007 -0.00001 -0.00123 -0.00125 2.06153 A17 2.06815 -0.00005 0.00000 -0.00137 -0.00138 2.06677 A18 1.96841 0.00001 -0.00001 -0.00100 -0.00101 1.96740 D1 2.86695 -0.00007 -0.00003 0.00107 0.00104 2.86799 D2 -0.69454 -0.00017 -0.00003 -0.00683 -0.00686 -0.70140 D3 0.38318 0.00008 0.00000 0.00717 0.00717 0.39034 D4 3.10487 -0.00001 0.00000 -0.00073 -0.00073 3.10414 D5 0.69510 0.00014 0.00004 0.00479 0.00482 0.69992 D6 -3.10588 0.00012 0.00003 0.00175 0.00178 -3.10410 D7 -2.86639 0.00004 0.00004 -0.00311 -0.00307 -2.86946 D8 -0.38419 0.00002 0.00003 -0.00614 -0.00611 -0.39030 D9 2.86679 -0.00004 -0.00003 0.00283 0.00279 2.86958 D10 -0.69482 -0.00013 -0.00003 -0.00442 -0.00445 -0.69927 D11 0.38388 -0.00004 -0.00003 0.00544 0.00541 0.38929 D12 3.10545 -0.00013 -0.00003 -0.00181 -0.00184 3.10362 D13 0.69509 0.00016 0.00003 0.00569 0.00573 0.70081 D14 -3.10512 0.00000 -0.00001 -0.00034 -0.00035 -3.10547 D15 -2.86652 0.00007 0.00003 -0.00154 -0.00151 -2.86803 D16 -0.38354 -0.00009 -0.00001 -0.00758 -0.00758 -0.39113 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.008397 0.001800 NO RMS Displacement 0.002999 0.001200 NO Predicted change in Energy=-2.110439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009727 -0.016692 -0.004155 2 1 0 0.022023 0.002623 1.084054 3 1 0 1.009387 0.012582 -0.437188 4 6 0 -1.027028 0.662703 -0.667212 5 1 0 -0.899814 0.864839 -1.731270 6 6 0 -2.339273 0.611780 -0.165598 7 1 0 -2.479411 0.670396 0.912183 8 1 0 -3.127776 1.118990 -0.720841 9 6 0 -0.490987 -1.932350 -0.220460 10 1 0 -0.349869 -1.991692 -1.298064 11 1 0 0.297047 -2.438902 0.335986 12 6 0 -1.803491 -1.981853 0.280201 13 1 0 -1.931700 -2.183147 1.344300 14 6 0 -2.839617 -1.302571 -0.384377 15 1 0 -2.850887 -1.322718 -1.472557 16 1 0 -3.839764 -1.332005 0.047620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088451 0.000000 3 H 1.089814 1.813606 0.000000 4 C 1.405732 2.145495 2.150013 0.000000 5 H 2.141795 3.085328 2.458869 1.090533 0.000000 6 C 2.436974 2.740150 3.412671 1.405773 2.141824 7 H 2.739996 2.594732 3.798057 2.145685 3.085576 8 H 3.412820 3.798047 4.291936 2.150399 2.459548 9 C 1.991796 2.389364 2.465939 2.687235 3.205301 10 H 2.388332 3.128911 2.570174 2.811108 2.941067 11 H 2.462794 2.568325 2.667396 3.518457 4.076854 12 C 2.688954 2.813686 3.522030 2.914475 3.600876 13 H 3.206400 2.943188 4.079818 3.600483 4.451308 14 C 3.149098 3.471139 4.067831 2.688452 3.205405 15 H 3.470594 4.067727 4.213873 2.813705 2.942622 16 H 4.068330 4.215309 5.055414 3.521552 4.078465 6 7 8 9 10 6 C 0.000000 7 H 1.088433 0.000000 8 H 1.089630 1.813389 0.000000 9 C 3.145119 3.465689 4.063707 0.000000 10 H 3.466738 4.062863 4.210261 1.088423 0.000000 11 H 4.063057 4.208142 5.050237 1.089599 1.813455 12 C 2.685653 2.809039 3.517250 1.405623 2.145700 13 H 3.202737 2.937588 4.074250 2.141735 3.085601 14 C 1.990715 2.388183 2.461748 2.437120 2.740174 15 H 2.390015 3.130093 2.569763 2.740169 2.594815 16 H 2.464799 2.570533 2.665490 3.412710 3.798081 11 12 13 14 15 11 H 0.000000 12 C 2.150410 0.000000 13 H 2.459557 1.090534 0.000000 14 C 3.413039 1.405933 2.141974 0.000000 15 H 3.798182 2.145614 3.085438 1.088425 0.000000 16 H 4.292037 2.150071 2.458969 1.089854 1.813533 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 -1.001212 1.188684 0.253544 2 1 0 -0.864624 1.272717 1.330115 3 1 0 -1.387718 2.103809 -0.194622 4 6 0 -1.432356 -0.044576 -0.265369 5 1 0 -1.815772 -0.057504 -1.286195 6 6 0 -0.922927 -1.247032 0.254993 7 1 0 -0.779853 -1.320630 1.331469 8 1 0 -1.249283 -2.185893 -0.191468 9 6 0 0.923936 1.247316 -0.254015 10 1 0 0.781282 1.322071 -1.330456 11 1 0 1.249984 2.185625 0.193751 12 6 0 1.431963 0.044135 0.265640 13 1 0 1.814883 0.055873 1.286668 14 6 0 1.000517 -1.188600 -0.254807 15 1 0 0.864414 -1.271412 -1.331509 16 1 0 1.387167 -2.104219 0.192323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5112808 4.0247506 2.4440132 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1501376177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556925845 A.U. after 13 cycles Convg = 0.7185D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158967 -0.000600421 -0.000094663 2 1 0.000031112 -0.000028399 -0.000088844 3 1 -0.000140891 -0.000246644 0.000026227 4 6 0.000024467 0.000036693 -0.000018905 5 1 0.000040994 0.000205110 0.000015029 6 6 -0.000456349 -0.000692950 -0.000128045 7 1 0.000013086 0.000036782 -0.000096998 8 1 0.000025620 -0.000034288 -0.000007408 9 6 0.000296721 0.000606846 0.000047586 10 1 -0.000026485 -0.000044025 0.000097889 11 1 -0.000016387 0.000051299 0.000025142 12 6 0.000085565 -0.000164707 -0.000050282 13 1 -0.000047411 -0.000199154 -0.000018289 14 6 0.000180792 0.000778749 0.000266373 15 1 -0.000011189 0.000059143 0.000062882 16 1 0.000159321 0.000235966 -0.000037693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778749 RMS 0.000232890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000377692 RMS 0.000128701 Search for a local minimum. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 Trust test= 3.01D-01 RLast= 3.69D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00440 0.01845 0.02227 0.02240 0.02266 Eigenvalues --- 0.02353 0.02514 0.02528 0.02727 0.02798 Eigenvalues --- 0.02896 0.03073 0.03275 0.04858 0.07639 Eigenvalues --- 0.12020 0.13611 0.14473 0.15251 0.15384 Eigenvalues --- 0.15749 0.16000 0.16023 0.16077 0.16882 Eigenvalues --- 0.18133 0.21463 0.25374 0.32969 0.33661 Eigenvalues --- 0.33706 0.34993 0.36501 0.36667 0.36696 Eigenvalues --- 0.36922 0.39721 0.42169 0.44856 0.47307 Eigenvalues --- 0.49258 0.511151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.29576873D-05. Quartic linear search produced a step of -0.55655. Iteration 1 RMS(Cart)= 0.00342191 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05687 -0.00001 -0.00025 0.00018 -0.00008 2.05680 R2 2.05945 0.00008 -0.00030 0.00008 -0.00021 2.05924 R3 2.65645 0.00015 -0.00075 0.00108 0.00032 2.65677 R4 3.76395 -0.00016 0.00669 -0.01133 -0.00464 3.75931 R5 4.51329 -0.00014 0.00529 -0.00669 -0.00140 4.51189 R6 4.65401 0.00011 0.00671 -0.00519 0.00152 4.65553 R7 4.51524 -0.00014 0.00420 -0.00960 -0.00539 4.50985 R8 4.65995 -0.00038 0.00376 -0.01142 -0.00766 4.65229 R9 2.06081 0.00003 -0.00035 0.00010 -0.00025 2.06056 R10 2.65653 0.00008 -0.00065 0.00145 0.00080 2.65732 R11 2.05684 0.00000 -0.00021 0.00020 -0.00001 2.05683 R12 2.05910 -0.00011 -0.00006 0.00027 0.00022 2.05932 R13 3.76191 -0.00020 0.00717 -0.01235 -0.00518 3.75673 R14 4.51647 -0.00030 0.00306 -0.01129 -0.00822 4.50825 R15 4.65780 -0.00036 0.00457 -0.01156 -0.00699 4.65081 R16 4.51301 -0.00018 0.00516 -0.00737 -0.00221 4.51080 R17 4.65203 0.00015 0.00741 -0.00548 0.00193 4.65396 R18 2.05682 -0.00002 -0.00022 0.00018 -0.00003 2.05679 R19 2.05904 -0.00008 -0.00003 0.00025 0.00022 2.05926 R20 2.65624 -0.00005 -0.00062 0.00126 0.00065 2.65689 R21 2.06081 0.00003 -0.00035 0.00010 -0.00025 2.06056 R22 2.65683 0.00016 -0.00086 0.00128 0.00042 2.65725 R23 2.05682 0.00010 -0.00020 0.00019 -0.00001 2.05682 R24 2.05953 0.00005 -0.00033 0.00011 -0.00022 2.05930 A1 1.96754 -0.00001 0.00056 -0.00079 -0.00023 1.96731 A2 2.06160 -0.00004 0.00077 -0.00064 0.00014 2.06174 A3 2.06702 -0.00005 0.00071 -0.00015 0.00056 2.06758 A4 2.05305 0.00002 0.00025 0.00084 0.00109 2.05415 A5 2.09744 -0.00004 0.00117 -0.00123 -0.00006 2.09738 A6 2.05304 0.00003 0.00026 0.00090 0.00116 2.05420 A7 2.06186 -0.00008 0.00044 -0.00156 -0.00113 2.06074 A8 2.06782 0.00008 0.00005 -0.00126 -0.00121 2.06660 A9 1.96746 -0.00001 0.00048 -0.00138 -0.00090 1.96656 A10 1.96763 0.00001 0.00046 -0.00126 -0.00080 1.96683 A11 2.06211 -0.00007 0.00038 -0.00139 -0.00101 2.06110 A12 2.06809 0.00006 -0.00003 -0.00108 -0.00112 2.06697 A13 2.05311 0.00004 0.00023 0.00087 0.00110 2.05420 A14 2.09759 -0.00009 0.00107 -0.00126 -0.00019 2.09740 A15 2.05305 0.00004 0.00025 0.00077 0.00102 2.05407 A16 2.06153 -0.00012 0.00070 -0.00083 -0.00014 2.06140 A17 2.06677 -0.00003 0.00077 -0.00034 0.00043 2.06720 A18 1.96740 0.00000 0.00056 -0.00095 -0.00039 1.96701 D1 2.86799 -0.00011 -0.00058 -0.00604 -0.00662 2.86137 D2 -0.70140 -0.00009 0.00382 -0.00451 -0.00070 -0.70209 D3 0.39034 0.00006 -0.00399 -0.00327 -0.00726 0.38308 D4 3.10414 0.00008 0.00041 -0.00175 -0.00134 3.10280 D5 0.69992 0.00015 -0.00268 0.00703 0.00435 0.70427 D6 -3.10410 0.00014 -0.00099 -0.00005 -0.00104 -3.10514 D7 -2.86946 0.00016 0.00171 0.00855 0.01026 -2.85921 D8 -0.39030 0.00015 0.00340 0.00147 0.00487 -0.38544 D9 2.86958 -0.00013 -0.00155 -0.00796 -0.00952 2.86007 D10 -0.69927 -0.00015 0.00248 -0.00680 -0.00432 -0.70359 D11 0.38929 -0.00013 -0.00301 -0.00164 -0.00465 0.38464 D12 3.10362 -0.00015 0.00102 -0.00047 0.00055 3.10417 D13 0.70081 0.00019 -0.00319 0.00551 0.00232 0.70314 D14 -3.10547 -0.00006 0.00019 0.00184 0.00203 -3.10344 D15 -2.86803 0.00017 0.00084 0.00670 0.00754 -2.86049 D16 -0.39113 -0.00008 0.00422 0.00303 0.00725 -0.38388 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.014329 0.001800 NO RMS Displacement 0.003420 0.001200 NO Predicted change in Energy=-1.017687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008190 -0.017561 -0.004753 2 1 0 0.020081 0.001640 1.083423 3 1 0 1.008058 0.010412 -0.437111 4 6 0 -1.028055 0.662399 -0.668391 5 1 0 -0.898542 0.870597 -1.730867 6 6 0 -2.341090 0.611306 -0.167683 7 1 0 -2.481115 0.673594 0.909904 8 1 0 -3.128141 1.120162 -0.723704 9 6 0 -0.489274 -1.931659 -0.219781 10 1 0 -0.349186 -1.992898 -1.297394 11 1 0 0.298077 -2.440193 0.336050 12 6 0 -1.802000 -1.982331 0.281140 13 1 0 -1.931351 -2.190730 1.343597 14 6 0 -2.838290 -1.301511 -0.382079 15 1 0 -2.850719 -1.321305 -1.470249 16 1 0 -3.838077 -1.329940 0.050520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088410 0.000000 3 H 1.089702 1.813339 0.000000 4 C 1.405904 2.145703 2.150426 0.000000 5 H 2.142536 3.085317 2.459440 1.090401 0.000000 6 C 2.437445 2.740818 3.413276 1.406194 2.142831 7 H 2.740609 2.595691 3.798498 2.145349 3.084967 8 H 3.412899 3.798434 4.292065 2.150109 2.459222 9 C 1.989341 2.386510 2.461885 2.687131 3.209910 10 H 2.387592 3.127751 2.568161 2.811958 2.947761 11 H 2.463600 2.568734 2.665955 3.520455 4.082324 12 C 2.686791 2.810655 3.518997 2.914652 3.606052 13 H 3.209755 2.946568 4.081185 3.606159 4.459904 14 C 3.145370 3.466436 4.064303 2.686236 3.209347 15 H 3.467102 4.063609 4.210820 2.810723 2.946753 16 H 4.064378 4.210152 5.051668 3.518873 4.081246 6 7 8 9 10 6 C 0.000000 7 H 1.088430 0.000000 8 H 1.089745 1.812937 0.000000 9 C 3.146205 3.468568 4.065854 0.000000 10 H 3.467824 4.065398 4.212226 1.088405 0.000000 11 H 4.065783 4.212942 5.053531 1.089714 1.813053 12 C 2.686822 2.812558 3.520487 1.405966 2.145355 13 H 3.209868 2.948674 4.082652 2.142627 3.084998 14 C 1.987974 2.387013 2.462767 2.437478 2.740703 15 H 2.385663 3.127516 2.568084 2.740917 2.595878 16 H 2.461101 2.567885 2.665789 3.413152 3.798519 11 12 13 14 15 11 H 0.000000 12 C 2.150111 0.000000 13 H 2.459213 1.090402 0.000000 14 C 3.413078 1.406155 2.142710 0.000000 15 H 3.798624 2.145724 3.085266 1.088421 0.000000 16 H 4.292081 2.150444 2.459393 1.089736 1.813198 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 0.949931 -1.227494 0.254661 2 1 0 0.808142 -1.305159 1.330997 3 1 0 1.297826 -2.158454 -0.192254 4 6 0 1.433041 -0.013495 -0.264355 5 1 0 1.824367 -0.017469 -1.282109 6 6 0 0.972529 1.209847 0.254052 7 1 0 0.834521 1.290399 1.330688 8 1 0 1.340009 2.133403 -0.192653 9 6 0 -0.973087 -1.209790 -0.254422 10 1 0 -0.834058 -1.290139 -1.330916 11 1 0 -1.340154 -2.133544 0.192139 12 6 0 -1.433150 0.013344 0.264255 13 1 0 -1.824623 0.017113 1.281954 14 6 0 -0.949293 1.227573 -0.254207 15 1 0 -0.808209 1.305611 -1.330621 16 1 0 -1.297638 2.158327 0.192870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5116411 4.0278004 2.4442918 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1726198271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556951167 A.U. after 12 cycles Convg = 0.8891D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131960 -0.000621373 -0.000102746 2 1 0.000017646 -0.000007227 -0.000085246 3 1 -0.000074274 -0.000022399 0.000002437 4 6 0.000157490 0.000296873 0.000245428 5 1 -0.000016681 -0.000098556 -0.000096696 6 6 -0.000135569 -0.000626675 -0.000038766 7 1 -0.000044190 -0.000079289 -0.000058099 8 1 -0.000006630 -0.000186880 -0.000019828 9 6 0.000031138 0.000471898 0.000062998 10 1 0.000046415 0.000089481 0.000058742 11 1 0.000008320 0.000171656 0.000027094 12 6 -0.000050335 -0.000297340 -0.000225045 13 1 0.000017599 0.000096641 0.000097008 14 6 0.000119598 0.000796379 0.000065603 15 1 -0.000023853 -0.000012798 0.000076130 16 1 0.000085284 0.000029607 -0.000009014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796379 RMS 0.000213091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284540 RMS 0.000087563 Search for a local minimum. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 Trust test= 2.49D+00 RLast= 2.79D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00444 0.01750 0.02227 0.02237 0.02266 Eigenvalues --- 0.02353 0.02499 0.02629 0.02648 0.02806 Eigenvalues --- 0.03010 0.03075 0.03317 0.04857 0.07704 Eigenvalues --- 0.12008 0.13596 0.14454 0.15268 0.15395 Eigenvalues --- 0.15748 0.15862 0.16000 0.16059 0.16834 Eigenvalues --- 0.18134 0.21655 0.26235 0.32995 0.33682 Eigenvalues --- 0.34363 0.34992 0.36500 0.36541 0.36667 Eigenvalues --- 0.37258 0.39768 0.42563 0.44876 0.47278 Eigenvalues --- 0.48963 0.520021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.10579867D-05. Quartic linear search produced a step of 0.01643. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.00479820 RMS(Int)= 0.00001498 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 -0.00004 0.00000 0.00001 0.00001 2.05680 R2 2.05924 -0.00004 0.00000 0.00023 0.00023 2.05947 R3 2.65677 -0.00009 0.00001 0.00142 0.00142 2.65820 R4 3.75931 -0.00019 -0.00008 -0.02354 -0.02362 3.73569 R5 4.51189 -0.00012 -0.00002 -0.01525 -0.01527 4.49663 R6 4.65553 -0.00024 0.00003 -0.02152 -0.02149 4.63404 R7 4.50985 -0.00008 -0.00009 -0.01307 -0.01316 4.49669 R8 4.65229 -0.00005 -0.00013 -0.01912 -0.01925 4.63304 R9 2.06056 0.00007 0.00000 0.00014 0.00014 2.06070 R10 2.65732 0.00004 0.00001 0.00196 0.00197 2.65929 R11 2.05683 0.00001 0.00000 0.00023 0.00023 2.05707 R12 2.05932 0.00010 0.00000 0.00030 0.00030 2.05962 R13 3.75673 -0.00025 -0.00009 -0.02684 -0.02693 3.72980 R14 4.50825 -0.00004 -0.00014 -0.01503 -0.01517 4.49308 R15 4.65081 -0.00010 -0.00011 -0.02135 -0.02146 4.62935 R16 4.51080 -0.00012 -0.00004 -0.01620 -0.01623 4.49457 R17 4.65396 -0.00028 0.00003 -0.02384 -0.02381 4.63014 R18 2.05679 0.00001 0.00000 0.00019 0.00019 2.05698 R19 2.05926 0.00008 0.00000 0.00025 0.00026 2.05952 R20 2.65689 -0.00003 0.00001 0.00138 0.00139 2.65828 R21 2.06056 0.00007 0.00000 0.00014 0.00014 2.06070 R22 2.65725 -0.00003 0.00001 0.00187 0.00187 2.65912 R23 2.05682 -0.00005 0.00000 0.00011 0.00011 2.05693 R24 2.05930 -0.00002 0.00000 0.00026 0.00026 2.05956 A1 1.96731 0.00000 0.00000 -0.00197 -0.00199 1.96532 A2 2.06174 0.00001 0.00000 -0.00138 -0.00139 2.06035 A3 2.06758 -0.00005 0.00001 -0.00199 -0.00200 2.06558 A4 2.05415 -0.00004 0.00002 -0.00079 -0.00079 2.05336 A5 2.09738 0.00004 0.00000 -0.00250 -0.00252 2.09486 A6 2.05420 -0.00005 0.00002 -0.00065 -0.00064 2.05356 A7 2.06074 0.00004 -0.00002 -0.00145 -0.00148 2.05925 A8 2.06660 -0.00009 -0.00002 -0.00182 -0.00185 2.06475 A9 1.96656 0.00000 -0.00001 -0.00213 -0.00216 1.96439 A10 1.96683 0.00001 -0.00001 -0.00178 -0.00181 1.96502 A11 2.06110 0.00005 -0.00002 -0.00108 -0.00111 2.05999 A12 2.06697 -0.00008 -0.00002 -0.00145 -0.00148 2.06549 A13 2.05420 -0.00004 0.00002 -0.00061 -0.00061 2.05359 A14 2.09740 0.00005 0.00000 -0.00263 -0.00265 2.09475 A15 2.05407 -0.00005 0.00002 -0.00084 -0.00084 2.05323 A16 2.06140 0.00001 0.00000 -0.00188 -0.00190 2.05950 A17 2.06720 -0.00007 0.00001 -0.00245 -0.00246 2.06474 A18 1.96701 0.00000 -0.00001 -0.00233 -0.00236 1.96466 D1 2.86137 0.00000 -0.00011 -0.00211 -0.00221 2.85916 D2 -0.70209 -0.00012 -0.00001 -0.01242 -0.01242 -0.71451 D3 0.38308 0.00006 -0.00012 0.00698 0.00685 0.38993 D4 3.10280 -0.00006 -0.00002 -0.00333 -0.00336 3.09944 D5 0.70427 0.00009 0.00007 0.01237 0.01243 0.71671 D6 -3.10514 0.00002 -0.00002 0.00321 0.00319 -3.10195 D7 -2.85921 -0.00004 0.00017 0.00203 0.00219 -2.85702 D8 -0.38544 -0.00010 0.00008 -0.00714 -0.00705 -0.39249 D9 2.86007 0.00004 -0.00016 -0.00114 -0.00129 2.85877 D10 -0.70359 -0.00007 -0.00007 -0.01187 -0.01193 -0.71552 D11 0.38464 0.00008 -0.00008 0.00624 0.00615 0.39079 D12 3.10417 -0.00004 0.00001 -0.00449 -0.00449 3.09968 D13 0.70314 0.00011 0.00004 0.01389 0.01392 0.71705 D14 -3.10344 0.00003 0.00003 0.00266 0.00270 -3.10074 D15 -2.86049 0.00000 0.00012 0.00321 0.00333 -2.85715 D16 -0.38388 -0.00008 0.00012 -0.00802 -0.00789 -0.39176 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.013306 0.001800 NO RMS Displacement 0.004801 0.001200 NO Predicted change in Energy=-2.784749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006764 -0.023670 -0.004593 2 1 0 0.020896 -0.000740 1.083487 3 1 0 1.006606 0.005728 -0.437218 4 6 0 -1.028136 0.660858 -0.667233 5 1 0 -0.899014 0.866915 -1.730250 6 6 0 -2.342509 0.604363 -0.167684 7 1 0 -2.482797 0.671053 0.909729 8 1 0 -3.129084 1.114014 -0.723964 9 6 0 -0.488150 -1.925409 -0.219874 10 1 0 -0.347563 -1.989712 -1.297345 11 1 0 0.298947 -2.434473 0.336096 12 6 0 -1.801918 -1.981161 0.279839 13 1 0 -1.930925 -2.187859 1.342745 14 6 0 -2.836589 -1.294470 -0.381956 15 1 0 -2.851612 -1.318596 -1.470065 16 1 0 -3.836352 -1.324859 0.050907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088414 0.000000 3 H 1.089822 1.812239 0.000000 4 C 1.406658 2.145507 2.149948 0.000000 5 H 2.142770 3.084830 2.458650 1.090475 0.000000 6 C 2.437233 2.741762 3.412855 1.407237 2.143414 7 H 2.741630 2.598071 3.799060 2.145449 3.084837 8 H 3.412530 3.798938 4.291206 2.150012 2.459041 9 C 1.976840 2.379544 2.451698 2.679644 3.201112 10 H 2.379512 3.124121 2.560346 2.808156 2.941398 11 H 2.452226 2.561047 2.655820 3.514099 4.074808 12 C 2.680299 2.809016 3.514215 2.911348 3.601004 13 H 3.202136 2.942840 4.075436 3.601420 4.454187 14 C 3.137195 3.462150 4.057551 2.678655 3.200575 15 H 3.463344 4.063086 4.207903 2.808530 2.942243 16 H 4.057797 4.206884 5.046085 3.513528 4.074844 6 7 8 9 10 6 C 0.000000 7 H 1.088553 0.000000 8 H 1.089905 1.811865 0.000000 9 C 3.137055 3.463558 4.057922 0.000000 10 H 3.461960 4.063258 4.206987 1.088505 0.000000 11 H 4.057783 4.208497 5.046472 1.089849 1.812158 12 C 2.679076 2.809732 3.514128 1.406702 2.145398 13 H 3.201140 2.943713 4.075443 2.142956 3.084862 14 C 1.973726 2.378424 2.450167 2.437114 2.741633 15 H 2.377635 3.123803 2.559540 2.741742 2.598170 16 H 2.449745 2.559952 2.654950 3.412395 3.798877 11 12 13 14 15 11 H 0.000000 12 C 2.149952 0.000000 13 H 2.458961 1.090475 0.000000 14 C 3.412740 1.407147 2.143121 0.000000 15 H 3.799134 2.145463 3.084669 1.088480 0.000000 16 H 4.291069 2.149899 2.458509 1.089872 1.811935 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 -0.955510 -1.218305 -0.254774 2 1 0 -0.817585 -1.298586 -1.331424 3 1 0 -1.314386 -2.145370 0.191848 4 6 0 -1.431717 0.000225 0.262042 5 1 0 -1.822013 -0.000005 1.280278 6 6 0 -0.953346 1.218927 -0.253946 7 1 0 -0.817632 1.299485 -1.330997 8 1 0 -1.313082 2.145835 0.192510 9 6 0 0.954599 -1.218761 0.254521 10 1 0 0.816523 -1.298986 1.331248 11 1 0 1.313591 -2.146000 -0.191713 12 6 0 1.432127 -0.000460 -0.261735 13 1 0 1.822985 -0.000500 -1.279756 14 6 0 0.953925 1.218353 0.253901 15 1 0 0.817372 1.299184 1.330751 16 1 0 1.313760 2.145070 -0.192793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5137453 4.0554940 2.4541429 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4683691242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556979635 A.U. after 13 cycles Convg = 0.3243D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037956 -0.000100717 -0.000205385 2 1 -0.000000388 -0.000037803 0.000022855 3 1 -0.000038815 0.000016016 0.000023575 4 6 0.000143523 0.000116588 0.000105333 5 1 -0.000016376 -0.000010831 -0.000035436 6 6 -0.000172556 -0.000360890 -0.000088933 7 1 -0.000016745 -0.000039096 -0.000023654 8 1 0.000044557 -0.000062619 0.000023646 9 6 -0.000016847 -0.000023300 0.000115403 10 1 0.000026743 0.000052727 0.000031940 11 1 -0.000036496 0.000039562 -0.000016743 12 6 0.000141892 -0.000092528 -0.000008663 13 1 0.000018290 0.000006814 0.000037941 14 6 -0.000058783 0.000504270 0.000072869 15 1 -0.000020616 0.000000474 -0.000017684 16 1 0.000040573 -0.000008668 -0.000037065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504270 RMS 0.000111900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170107 RMS 0.000050823 Search for a local minimum. Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 Trust test= 1.02D+00 RLast= 7.09D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00451 0.01755 0.02227 0.02235 0.02265 Eigenvalues --- 0.02355 0.02477 0.02587 0.02720 0.02823 Eigenvalues --- 0.03006 0.03085 0.03340 0.04867 0.07552 Eigenvalues --- 0.11780 0.13548 0.14483 0.15231 0.15348 Eigenvalues --- 0.15599 0.15762 0.16002 0.16062 0.16893 Eigenvalues --- 0.18132 0.21580 0.25751 0.32968 0.33689 Eigenvalues --- 0.34343 0.34971 0.36200 0.36501 0.36669 Eigenvalues --- 0.37120 0.39950 0.42963 0.44916 0.47232 Eigenvalues --- 0.49139 0.504821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.54571785D-06. Quartic linear search produced a step of 0.35499. Iteration 1 RMS(Cart)= 0.00279593 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 0.00008 0.00000 0.00028 0.00028 2.05709 R2 2.05947 -0.00006 0.00008 -0.00020 -0.00012 2.05934 R3 2.65820 -0.00006 0.00051 0.00003 0.00053 2.65873 R4 3.73569 0.00000 -0.00839 -0.00092 -0.00931 3.72638 R5 4.49663 -0.00007 -0.00542 -0.00205 -0.00747 4.48915 R6 4.63404 0.00002 -0.00763 0.00157 -0.00605 4.62798 R7 4.49669 -0.00010 -0.00467 -0.00477 -0.00944 4.48724 R8 4.63304 0.00003 -0.00683 0.00177 -0.00506 4.62798 R9 2.06070 0.00003 0.00005 0.00005 0.00010 2.06080 R10 2.65929 0.00006 0.00070 0.00039 0.00109 2.66038 R11 2.05707 0.00004 0.00008 0.00008 0.00016 2.05722 R12 2.05962 -0.00002 0.00011 -0.00009 0.00002 2.05964 R13 3.72980 -0.00014 -0.00956 -0.00452 -0.01408 3.71572 R14 4.49308 -0.00002 -0.00538 -0.00078 -0.00616 4.48692 R15 4.62935 -0.00006 -0.00762 -0.00233 -0.00994 4.61940 R16 4.49457 -0.00011 -0.00576 -0.00367 -0.00943 4.48514 R17 4.63014 -0.00009 -0.00845 -0.00194 -0.01040 4.61975 R18 2.05698 0.00001 0.00007 -0.00002 0.00005 2.05703 R19 2.05952 -0.00006 0.00009 -0.00016 -0.00007 2.05945 R20 2.65828 -0.00005 0.00049 0.00007 0.00057 2.65885 R21 2.06070 0.00003 0.00005 0.00006 0.00011 2.06081 R22 2.65912 0.00017 0.00067 0.00073 0.00140 2.66052 R23 2.05693 0.00003 0.00004 0.00012 0.00016 2.05709 R24 2.05956 -0.00002 0.00009 -0.00007 0.00002 2.05958 A1 1.96532 -0.00001 -0.00071 -0.00035 -0.00107 1.96425 A2 2.06035 -0.00002 -0.00049 -0.00044 -0.00094 2.05941 A3 2.06558 0.00000 -0.00071 -0.00012 -0.00083 2.06475 A4 2.05336 0.00001 -0.00028 0.00027 -0.00001 2.05335 A5 2.09486 0.00000 -0.00089 -0.00026 -0.00116 2.09370 A6 2.05356 -0.00003 -0.00023 -0.00009 -0.00032 2.05323 A7 2.05925 -0.00001 -0.00053 -0.00055 -0.00109 2.05817 A8 2.06475 -0.00004 -0.00066 -0.00069 -0.00136 2.06339 A9 1.96439 0.00000 -0.00077 -0.00048 -0.00126 1.96313 A10 1.96502 -0.00001 -0.00064 -0.00015 -0.00080 1.96422 A11 2.05999 0.00003 -0.00039 0.00005 -0.00035 2.05964 A12 2.06549 0.00000 -0.00053 -0.00019 -0.00072 2.06477 A13 2.05359 -0.00004 -0.00022 0.00006 -0.00016 2.05343 A14 2.09475 0.00005 -0.00094 0.00029 -0.00066 2.09409 A15 2.05323 -0.00001 -0.00030 0.00033 0.00003 2.05325 A16 2.05950 0.00001 -0.00067 -0.00036 -0.00104 2.05846 A17 2.06474 -0.00003 -0.00087 -0.00048 -0.00136 2.06338 A18 1.96466 -0.00002 -0.00084 -0.00062 -0.00147 1.96319 D1 2.85916 -0.00001 -0.00079 -0.00195 -0.00274 2.85642 D2 -0.71451 -0.00006 -0.00441 -0.00216 -0.00656 -0.72108 D3 0.38993 0.00002 0.00243 -0.00043 0.00200 0.39193 D4 3.09944 -0.00003 -0.00119 -0.00063 -0.00183 3.09762 D5 0.71671 0.00007 0.00441 0.00207 0.00648 0.72319 D6 -3.10195 -0.00001 0.00113 -0.00073 0.00041 -3.10154 D7 -2.85702 0.00003 0.00078 0.00196 0.00273 -2.85429 D8 -0.39249 -0.00005 -0.00250 -0.00084 -0.00334 -0.39583 D9 2.85877 0.00000 -0.00046 -0.00172 -0.00217 2.85660 D10 -0.71552 -0.00001 -0.00424 0.00008 -0.00415 -0.71968 D11 0.39079 -0.00002 0.00218 -0.00121 0.00098 0.39177 D12 3.09968 -0.00003 -0.00159 0.00059 -0.00100 3.09868 D13 0.71705 0.00002 0.00494 -0.00023 0.00470 0.72176 D14 -3.10074 -0.00004 0.00096 -0.00267 -0.00171 -3.10245 D15 -2.85715 0.00001 0.00118 0.00150 0.00268 -2.85448 D16 -0.39176 -0.00006 -0.00280 -0.00094 -0.00374 -0.39550 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007239 0.001800 NO RMS Displacement 0.002796 0.001200 NO Predicted change in Energy=-5.138432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006358 -0.026289 -0.006653 2 1 0 0.022326 -0.002935 1.081543 3 1 0 1.005800 0.004811 -0.439919 4 6 0 -1.028564 0.661127 -0.666861 5 1 0 -0.900291 0.869274 -1.729627 6 6 0 -2.343334 0.600532 -0.167214 7 1 0 -2.482822 0.667823 0.910349 8 1 0 -3.129653 1.112259 -0.721965 9 6 0 -0.487457 -1.923603 -0.218316 10 1 0 -0.345888 -1.990467 -1.295528 11 1 0 0.298472 -2.433166 0.338779 12 6 0 -1.802041 -1.979540 0.280074 13 1 0 -1.931991 -2.185808 1.343007 14 6 0 -2.835695 -1.290854 -0.382809 15 1 0 -2.850659 -1.317957 -1.470932 16 1 0 -3.835996 -1.323225 0.048693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088564 0.000000 3 H 1.089757 1.811664 0.000000 4 C 1.406940 2.145289 2.149625 0.000000 5 H 2.143056 3.084583 2.458419 1.090528 0.000000 6 C 2.437157 2.742246 3.412616 1.407814 2.143765 7 H 2.742025 2.599036 3.799117 2.145345 3.084552 8 H 3.412115 3.798852 4.290450 2.149682 2.458552 9 C 1.971916 2.374548 2.449021 2.678585 3.202289 10 H 2.375557 3.120310 2.557394 2.809310 2.945153 11 H 2.449022 2.556165 2.655262 3.513828 4.076941 12 C 2.677257 2.806712 3.512835 2.909996 3.601082 13 H 3.200360 2.941540 4.075323 3.600111 4.454101 14 C 3.133350 3.459964 4.054515 2.675190 3.197790 15 H 3.460500 4.061829 4.205350 2.807727 2.941910 16 H 4.055711 4.206733 5.044344 3.511602 4.072817 6 7 8 9 10 6 C 0.000000 7 H 1.088636 0.000000 8 H 1.089914 1.811178 0.000000 9 C 3.133392 3.459892 4.056023 0.000000 10 H 3.460658 4.061882 4.207758 1.088531 0.000000 11 H 4.054441 4.204571 5.044528 1.089814 1.811669 12 C 2.673917 2.805216 3.510820 1.407001 2.145466 13 H 3.195882 2.938336 4.071333 2.143166 3.084761 14 C 1.966276 2.373435 2.444666 2.437550 2.742563 15 H 2.374375 3.122359 2.558268 2.742367 2.599406 16 H 2.444483 2.556913 2.650362 3.412398 3.799078 11 12 13 14 15 11 H 0.000000 12 C 2.149739 0.000000 13 H 2.458582 1.090532 0.000000 14 C 3.413000 1.407886 2.143844 0.000000 15 H 3.799443 2.145533 3.084699 1.088563 0.000000 16 H 4.290681 2.149712 2.458564 1.089883 1.811126 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 -0.951818 1.219323 0.253314 2 1 0 -0.813608 1.301143 1.329964 3 1 0 -1.311955 2.145835 -0.193280 4 6 0 -1.431980 0.000606 -0.260157 5 1 0 -1.825033 -0.000158 -1.277388 6 6 0 -0.950117 -1.217834 0.254773 7 1 0 -0.814143 -1.297893 1.331912 8 1 0 -1.312921 -2.144613 -0.189485 9 6 0 0.953816 1.218289 -0.253648 10 1 0 0.816938 1.300267 -1.330423 11 1 0 1.315017 2.144290 0.193285 12 6 0 1.431004 -0.001255 0.260799 13 1 0 1.822737 -0.002582 1.278543 14 6 0 0.948892 -1.219256 -0.255134 15 1 0 0.813995 -1.299137 -1.332348 16 1 0 1.310200 -2.146387 0.189534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145314 4.0675933 2.4580667 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5920515991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556984237 A.U. after 13 cycles Convg = 0.3144D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039137 0.000375282 0.000144936 2 1 0.000032004 0.000016869 -0.000035936 3 1 0.000041086 -0.000026496 -0.000026435 4 6 0.000302883 -0.000132384 -0.000072649 5 1 -0.000014435 -0.000025838 -0.000004435 6 6 -0.000320515 -0.000302602 0.000001667 7 1 -0.000022969 0.000010286 -0.000022767 8 1 -0.000000852 -0.000013662 0.000012215 9 6 -0.000321228 -0.000223332 -0.000043423 10 1 -0.000002563 0.000010135 0.000012112 11 1 0.000012126 0.000042715 0.000025135 12 6 0.000258500 -0.000254449 -0.000078048 13 1 0.000005367 0.000036726 -0.000003716 14 6 0.000059459 0.000442986 0.000117064 15 1 0.000009271 0.000024087 -0.000027934 16 1 0.000001005 0.000019676 0.000002214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442986 RMS 0.000143793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000261929 RMS 0.000078737 Search for a local minimum. Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 14 Trust test= 8.96D-01 RLast= 3.22D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00295 0.01771 0.02225 0.02243 0.02264 Eigenvalues --- 0.02361 0.02517 0.02661 0.02814 0.02900 Eigenvalues --- 0.03047 0.03255 0.03721 0.05446 0.07589 Eigenvalues --- 0.11781 0.13664 0.14472 0.15217 0.15324 Eigenvalues --- 0.15492 0.15749 0.16003 0.16339 0.16889 Eigenvalues --- 0.18602 0.21709 0.25392 0.32950 0.33699 Eigenvalues --- 0.34206 0.34925 0.36187 0.36501 0.36689 Eigenvalues --- 0.37588 0.39817 0.42983 0.45239 0.47789 Eigenvalues --- 0.49495 0.511851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.83624908D-06. Quartic linear search produced a step of 0.23447. Iteration 1 RMS(Cart)= 0.00409102 RMS(Int)= 0.00001216 Iteration 2 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05709 -0.00013 0.00007 -0.00015 -0.00009 2.05700 R2 2.05934 0.00004 -0.00003 0.00023 0.00020 2.05954 R3 2.65873 -0.00011 0.00012 0.00037 0.00049 2.65922 R4 3.72638 0.00011 -0.00218 -0.00795 -0.01013 3.71625 R5 4.48915 0.00001 -0.00175 -0.00675 -0.00850 4.48065 R6 4.62798 -0.00003 -0.00142 -0.00819 -0.00961 4.61837 R7 4.48724 0.00017 -0.00221 -0.00056 -0.00278 4.48447 R8 4.62798 0.00002 -0.00119 -0.00825 -0.00944 4.61854 R9 2.06080 0.00000 0.00002 0.00033 0.00036 2.06115 R10 2.66038 0.00026 0.00026 0.00173 0.00198 2.66236 R11 2.05722 -0.00001 0.00004 0.00013 0.00017 2.05739 R12 2.05964 0.00001 0.00000 -0.00002 -0.00002 2.05962 R13 3.71572 -0.00012 -0.00330 -0.01681 -0.02012 3.69561 R14 4.48692 -0.00016 -0.00144 -0.01379 -0.01523 4.47169 R15 4.61940 -0.00006 -0.00233 -0.01186 -0.01419 4.60521 R16 4.48514 -0.00001 -0.00221 -0.00926 -0.01147 4.47367 R17 4.61975 -0.00003 -0.00244 -0.01286 -0.01530 4.60445 R18 2.05703 -0.00002 0.00001 0.00004 0.00005 2.05708 R19 2.05945 0.00002 -0.00002 -0.00010 -0.00012 2.05933 R20 2.65885 -0.00025 0.00013 -0.00016 -0.00002 2.65882 R21 2.06081 -0.00001 0.00003 0.00031 0.00033 2.06114 R22 2.66052 0.00010 0.00033 0.00152 0.00185 2.66237 R23 2.05709 0.00012 0.00004 0.00053 0.00056 2.05765 R24 2.05958 0.00003 0.00001 0.00018 0.00018 2.05976 A1 1.96425 -0.00003 -0.00025 -0.00048 -0.00073 1.96352 A2 2.05941 0.00011 -0.00022 0.00031 0.00009 2.05949 A3 2.06475 0.00001 -0.00019 -0.00090 -0.00110 2.06365 A4 2.05335 -0.00003 0.00000 -0.00032 -0.00033 2.05302 A5 2.09370 0.00007 -0.00027 -0.00058 -0.00085 2.09284 A6 2.05323 -0.00003 -0.00008 -0.00046 -0.00054 2.05269 A7 2.05817 0.00003 -0.00026 -0.00088 -0.00114 2.05702 A8 2.06339 -0.00001 -0.00032 -0.00145 -0.00177 2.06162 A9 1.96313 -0.00002 -0.00030 -0.00138 -0.00169 1.96144 A10 1.96422 0.00001 -0.00019 -0.00031 -0.00049 1.96373 A11 2.05964 0.00001 -0.00008 -0.00005 -0.00013 2.05951 A12 2.06477 0.00000 -0.00017 -0.00040 -0.00057 2.06420 A13 2.05343 0.00002 -0.00004 -0.00057 -0.00062 2.05281 A14 2.09409 -0.00007 -0.00015 -0.00167 -0.00183 2.09226 A15 2.05325 0.00002 0.00001 -0.00050 -0.00051 2.05274 A16 2.05846 -0.00007 -0.00024 -0.00196 -0.00222 2.05623 A17 2.06338 -0.00001 -0.00032 -0.00201 -0.00235 2.06103 A18 1.96319 0.00001 -0.00034 -0.00164 -0.00200 1.96118 D1 2.85642 0.00009 -0.00064 0.00100 0.00036 2.85678 D2 -0.72108 0.00010 -0.00154 -0.00250 -0.00403 -0.72511 D3 0.39193 -0.00005 0.00047 0.00281 0.00327 0.39521 D4 3.09762 -0.00003 -0.00043 -0.00069 -0.00112 3.09650 D5 0.72319 0.00000 0.00152 0.00611 0.00763 0.73082 D6 -3.10154 -0.00002 0.00010 0.00003 0.00013 -3.10141 D7 -2.85429 0.00002 0.00064 0.00266 0.00329 -2.85099 D8 -0.39583 -0.00001 -0.00078 -0.00343 -0.00421 -0.40004 D9 2.85660 0.00005 -0.00051 0.00088 0.00037 2.85697 D10 -0.71968 -0.00002 -0.00097 -0.00607 -0.00705 -0.72672 D11 0.39177 0.00001 0.00023 0.00215 0.00238 0.39415 D12 3.09868 -0.00006 -0.00024 -0.00480 -0.00504 3.09364 D13 0.72176 0.00012 0.00110 0.01069 0.01179 0.73355 D14 -3.10245 0.00001 -0.00040 0.00165 0.00125 -3.10120 D15 -2.85448 0.00005 0.00063 0.00372 0.00434 -2.85013 D16 -0.39550 -0.00006 -0.00088 -0.00532 -0.00619 -0.40170 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.010966 0.001800 NO RMS Displacement 0.004090 0.001200 NO Predicted change in Energy=-3.890348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005278 -0.029049 -0.004717 2 1 0 0.021096 -0.003610 1.083388 3 1 0 1.005137 0.002593 -0.437247 4 6 0 -1.028584 0.658822 -0.666668 5 1 0 -0.899534 0.864225 -1.730067 6 6 0 -2.345046 0.596578 -0.168728 7 1 0 -2.485567 0.669952 0.908395 8 1 0 -3.129633 1.108783 -0.725469 9 6 0 -0.486909 -1.920859 -0.219526 10 1 0 -0.345385 -1.985897 -1.296886 11 1 0 0.299448 -2.431147 0.336180 12 6 0 -1.801320 -1.980537 0.278849 13 1 0 -1.930073 -2.188314 1.341815 14 6 0 -2.834100 -1.285051 -0.380363 15 1 0 -2.852340 -1.314505 -1.468673 16 1 0 -3.833903 -1.320002 0.052338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088518 0.000000 3 H 1.089863 1.811273 0.000000 4 C 1.407201 2.145539 2.149254 0.000000 5 H 2.143235 3.084838 2.457960 1.090716 0.000000 6 C 2.437690 2.743473 3.413012 1.408862 2.144509 7 H 2.743481 2.601474 3.800150 2.145635 3.084595 8 H 3.412010 3.799536 4.289878 2.149495 2.458123 9 C 1.966554 2.373077 2.444027 2.673593 3.195103 10 H 2.371059 3.119211 2.552838 2.803297 2.935630 11 H 2.443936 2.555139 2.649392 3.509598 4.070186 12 C 2.674418 2.806550 3.510242 2.908150 3.597448 13 H 3.197055 2.940540 4.071928 3.599009 4.451569 14 C 3.127414 3.454968 4.049816 2.668427 3.191181 15 H 3.458547 4.060553 4.204607 2.804161 2.937456 16 H 4.050818 4.202019 5.040363 3.507496 4.069193 6 7 8 9 10 6 C 0.000000 7 H 1.088726 0.000000 8 H 1.089905 1.810222 0.000000 9 C 3.129336 3.461090 4.052000 0.000000 10 H 3.455512 4.061673 4.201857 1.088560 0.000000 11 H 4.051592 4.207203 5.041508 1.089753 1.811343 12 C 2.671607 2.808846 3.509554 1.406989 2.145394 13 H 3.195241 2.943826 4.072279 2.142906 3.084632 14 C 1.955631 2.367364 2.436572 2.437094 2.743155 15 H 2.366314 3.118180 2.549818 2.742863 2.600981 16 H 2.436974 2.551619 2.645747 3.411350 3.799155 11 12 13 14 15 11 H 0.000000 12 C 2.149317 0.000000 13 H 2.457852 1.090709 0.000000 14 C 3.412637 1.408863 2.144539 0.000000 15 H 3.799757 2.145244 3.084309 1.088861 0.000000 16 H 4.289499 2.149187 2.457902 1.089980 1.810240 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 -0.926660 -1.235783 -0.255629 2 1 0 -0.788156 -1.314329 -1.332438 3 1 0 -1.271048 -2.168956 0.189776 4 6 0 -1.429862 -0.026706 0.259284 5 1 0 -1.821310 -0.034465 1.277307 6 6 0 -0.967700 1.201560 -0.253220 7 1 0 -0.837983 1.286668 -1.330835 8 1 0 -1.348525 2.120221 0.192792 9 6 0 0.972112 -1.200843 0.255037 10 1 0 0.834137 -1.284899 1.331540 11 1 0 1.350506 -2.120690 -0.190228 12 6 0 1.431378 0.026026 -0.258269 13 1 0 1.824957 0.032954 -1.275468 14 6 0 0.921043 1.235714 0.252719 15 1 0 0.786949 1.315653 1.330330 16 1 0 1.268609 2.168026 -0.192310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155488 4.0839424 2.4636104 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7618319425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556980677 A.U. after 13 cycles Convg = 0.4977D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120360 0.001086904 -0.000229508 2 1 -0.000040256 -0.000075045 0.000023813 3 1 0.000025015 -0.000017275 0.000003151 4 6 0.000584576 -0.000010149 0.000005302 5 1 0.000000643 -0.000011625 0.000128902 6 6 -0.000264117 -0.000669175 0.000131070 7 1 0.000032488 0.000076572 0.000027435 8 1 -0.000053755 0.000032361 -0.000013579 9 6 -0.000358769 -0.000681138 -0.000029974 10 1 0.000013637 -0.000037259 0.000007201 11 1 0.000067107 -0.000092740 0.000017685 12 6 0.000447805 0.000094518 0.000361633 13 1 -0.000003931 0.000001355 -0.000116965 14 6 -0.000230867 0.000336950 -0.000355556 15 1 -0.000052232 -0.000058431 0.000064953 16 1 -0.000046985 0.000024175 -0.000025563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086904 RMS 0.000267396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000480587 RMS 0.000147223 Search for a local minimum. Step number 15 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 Trust test=-9.15D-01 RLast= 4.47D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.79216. Iteration 1 RMS(Cart)= 0.00323678 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05700 0.00010 0.00007 0.00000 0.00007 2.05707 R2 2.05954 -0.00012 -0.00016 0.00000 -0.00016 2.05938 R3 2.65922 -0.00048 -0.00039 0.00000 -0.00039 2.65883 R4 3.71625 0.00034 0.00803 0.00000 0.00803 3.72428 R5 4.48065 0.00015 0.00673 0.00000 0.00673 4.48739 R6 4.61837 0.00014 0.00761 0.00000 0.00761 4.62598 R7 4.48447 -0.00014 0.00220 0.00000 0.00220 4.48667 R8 4.61854 0.00024 0.00748 0.00000 0.00748 4.62602 R9 2.06115 -0.00013 -0.00028 0.00000 -0.00028 2.06087 R10 2.66236 0.00028 -0.00157 0.00000 -0.00157 2.66079 R11 2.05739 0.00005 -0.00013 0.00000 -0.00013 2.05726 R12 2.05962 0.00019 0.00001 0.00000 0.00001 2.05964 R13 3.69561 -0.00017 0.01594 0.00000 0.01594 3.71154 R14 4.47169 0.00018 0.01207 0.00000 0.01207 4.48375 R15 4.60521 -0.00002 0.01124 0.00000 0.01124 4.61645 R16 4.47367 -0.00003 0.00909 0.00000 0.00909 4.48276 R17 4.60445 -0.00022 0.01212 0.00000 0.01212 4.61657 R18 2.05708 -0.00009 -0.00004 0.00000 -0.00004 2.05704 R19 2.05933 0.00001 0.00009 0.00000 0.00009 2.05943 R20 2.65882 -0.00009 0.00002 0.00000 0.00002 2.65884 R21 2.06114 -0.00012 -0.00027 0.00000 -0.00027 2.06088 R22 2.66237 0.00038 -0.00146 0.00000 -0.00146 2.66090 R23 2.05765 -0.00017 -0.00045 0.00000 -0.00045 2.05720 R24 2.05976 0.00005 -0.00015 0.00000 -0.00015 2.05962 A1 1.96352 -0.00002 0.00058 0.00000 0.00058 1.96410 A2 2.05949 -0.00005 -0.00007 0.00000 -0.00007 2.05943 A3 2.06365 0.00019 0.00087 0.00000 0.00087 2.06452 A4 2.05302 0.00008 0.00026 0.00000 0.00026 2.05328 A5 2.09284 -0.00015 0.00068 0.00000 0.00068 2.09352 A6 2.05269 0.00005 0.00043 0.00000 0.00043 2.05312 A7 2.05702 -0.00010 0.00090 0.00000 0.00090 2.05793 A8 2.06162 -0.00010 0.00141 0.00000 0.00141 2.06303 A9 1.96144 0.00002 0.00134 0.00000 0.00134 1.96278 A10 1.96373 -0.00004 0.00039 0.00000 0.00039 1.96412 A11 2.05951 0.00006 0.00011 0.00000 0.00011 2.05962 A12 2.06420 0.00006 0.00046 0.00000 0.00046 2.06465 A13 2.05281 0.00001 0.00049 0.00000 0.00049 2.05330 A14 2.09226 0.00006 0.00145 0.00000 0.00145 2.09371 A15 2.05274 -0.00003 0.00040 0.00000 0.00040 2.05315 A16 2.05623 0.00009 0.00176 0.00000 0.00176 2.05800 A17 2.06103 0.00005 0.00186 0.00000 0.00186 2.06289 A18 1.96118 -0.00007 0.00159 0.00000 0.00159 1.96278 D1 2.85678 0.00002 -0.00028 0.00000 -0.00028 2.85650 D2 -0.72511 -0.00003 0.00320 0.00000 0.00320 -0.72192 D3 0.39521 -0.00016 -0.00259 0.00000 -0.00259 0.39261 D4 3.09650 -0.00020 0.00088 0.00000 0.00088 3.09738 D5 0.73082 0.00011 -0.00604 0.00000 -0.00604 0.72477 D6 -3.10141 -0.00015 -0.00010 0.00000 -0.00011 -3.10152 D7 -2.85099 0.00007 -0.00261 0.00000 -0.00261 -2.85360 D8 -0.40004 -0.00019 0.00333 0.00000 0.00333 -0.39670 D9 2.85697 0.00004 -0.00029 0.00000 -0.00029 2.85668 D10 -0.72672 0.00012 0.00558 0.00000 0.00558 -0.72114 D11 0.39415 -0.00008 -0.00189 0.00000 -0.00189 0.39226 D12 3.09364 0.00000 0.00399 0.00000 0.00399 3.09763 D13 0.73355 -0.00012 -0.00934 0.00000 -0.00934 0.72421 D14 -3.10120 -0.00003 -0.00099 0.00000 -0.00099 -3.10220 D15 -2.85013 -0.00003 -0.00344 0.00000 -0.00344 -2.85357 D16 -0.40170 0.00006 0.00491 0.00000 0.00490 -0.39679 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.008687 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-4.169910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006134 -0.026863 -0.006250 2 1 0 0.022069 -0.003075 1.081927 3 1 0 1.005663 0.004350 -0.439362 4 6 0 -1.028567 0.660648 -0.666822 5 1 0 -0.900132 0.868226 -1.729719 6 6 0 -2.343690 0.599711 -0.167531 7 1 0 -2.483394 0.668265 0.909944 8 1 0 -3.129650 1.111538 -0.722696 9 6 0 -0.487342 -1.923033 -0.218568 10 1 0 -0.345785 -1.989518 -1.295812 11 1 0 0.298677 -2.432748 0.338236 12 6 0 -1.801890 -1.979748 0.279822 13 1 0 -1.931591 -2.186330 1.342763 14 6 0 -2.835365 -1.289648 -0.382300 15 1 0 -2.851008 -1.317240 -1.470463 16 1 0 -3.835563 -1.322554 0.049452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088554 0.000000 3 H 1.089779 1.811583 0.000000 4 C 1.406994 2.145341 2.149548 0.000000 5 H 2.143093 3.084636 2.458324 1.090567 0.000000 6 C 2.437268 2.742501 3.412698 1.408032 2.143920 7 H 2.742328 2.599543 3.799332 2.145406 3.084562 8 H 3.412094 3.798995 4.290332 2.149644 2.458464 9 C 1.970802 2.374242 2.447983 2.677548 3.200797 10 H 2.374622 3.120082 2.556448 2.808060 2.943174 11 H 2.447965 2.555953 2.654041 3.512950 4.075538 12 C 2.676667 2.806676 3.512296 2.909614 3.600331 13 H 3.199674 2.941330 4.074618 3.599884 4.453579 14 C 3.132117 3.458925 4.053539 2.673785 3.196417 15 H 3.460094 4.061563 4.205196 2.806986 2.940985 16 H 4.054695 4.205753 5.043519 3.510750 4.072066 6 7 8 9 10 6 C 0.000000 7 H 1.088654 0.000000 8 H 1.089912 1.810981 0.000000 9 C 3.132550 3.460143 4.055188 0.000000 10 H 3.459588 4.061839 4.206532 1.088537 0.000000 11 H 4.053851 4.205121 5.043903 1.089801 1.811601 12 C 2.673439 2.805971 3.510561 1.406998 2.145451 13 H 3.195753 2.939479 4.071535 2.143113 3.084735 14 C 1.964064 2.372173 2.442983 2.437457 2.742686 15 H 2.372700 3.121491 2.556513 2.742470 2.599731 16 H 2.442922 2.555811 2.649402 3.412183 3.799095 11 12 13 14 15 11 H 0.000000 12 C 2.149651 0.000000 13 H 2.458432 1.090569 0.000000 14 C 3.412926 1.408089 2.143989 0.000000 15 H 3.799508 2.145475 3.084621 1.088625 0.000000 16 H 4.290439 2.149605 2.458429 1.089903 1.810944 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 -0.947170 1.222354 0.253797 2 1 0 -0.808928 1.303555 1.330479 3 1 0 -1.304467 2.150111 -0.192550 4 6 0 -1.431583 0.005384 -0.259975 5 1 0 -1.824318 0.006218 -1.277370 6 6 0 -0.953241 -1.214907 0.254450 7 1 0 -0.818518 -1.295970 1.331690 8 1 0 -1.319384 -2.140195 -0.190173 9 6 0 0.957091 1.215122 -0.253939 10 1 0 0.819945 1.297461 -1.330658 11 1 0 1.321453 2.140038 0.192645 12 6 0 1.431121 -0.005749 0.260275 13 1 0 1.823246 -0.008054 1.277906 14 6 0 0.943684 -1.222298 -0.254632 15 1 0 0.808994 -1.302246 -1.331930 16 1 0 1.302564 -2.150359 0.190112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147378 4.0709839 2.4592164 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6271983080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556985370 A.U. after 13 cycles Convg = 0.3951D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055363 0.000523286 0.000066961 2 1 0.000016917 -0.000001927 -0.000023522 3 1 0.000037690 -0.000024534 -0.000020362 4 6 0.000359595 -0.000110640 -0.000055633 5 1 -0.000011489 -0.000023313 0.000023360 6 6 -0.000308857 -0.000376722 0.000027996 7 1 -0.000011377 0.000023921 -0.000012590 8 1 -0.000011620 -0.000004183 0.000006828 9 6 -0.000329915 -0.000320966 -0.000040392 10 1 0.000000567 0.000000707 0.000011222 11 1 0.000023319 0.000014728 0.000023754 12 6 0.000298728 -0.000178341 0.000011843 13 1 0.000003648 0.000029813 -0.000027449 14 6 0.000000207 0.000420795 0.000020019 15 1 -0.000003351 0.000006857 -0.000008418 16 1 -0.000008697 0.000020518 -0.000003616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523286 RMS 0.000157161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000265152 RMS 0.000074778 Search for a local minimum. Step number 16 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 Eigenvalues --- 0.00214 0.01784 0.02104 0.02242 0.02260 Eigenvalues --- 0.02324 0.02387 0.02531 0.02877 0.02906 Eigenvalues --- 0.03057 0.03156 0.03914 0.05861 0.07929 Eigenvalues --- 0.11826 0.13869 0.14465 0.15209 0.15303 Eigenvalues --- 0.15421 0.15702 0.16005 0.16625 0.16932 Eigenvalues --- 0.20003 0.21759 0.25015 0.32936 0.33726 Eigenvalues --- 0.34127 0.34664 0.36501 0.36585 0.37126 Eigenvalues --- 0.38343 0.39930 0.42931 0.45495 0.47436 Eigenvalues --- 0.49181 0.517101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.44405471D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.00350158 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05707 -0.00008 0.00000 -0.00006 -0.00006 2.05700 R2 2.05938 0.00000 0.00000 0.00001 0.00001 2.05940 R3 2.65883 -0.00018 0.00000 -0.00046 -0.00046 2.65837 R4 3.72428 0.00015 0.00000 -0.00314 -0.00314 3.72113 R5 4.48739 0.00004 0.00000 -0.00663 -0.00663 4.48075 R6 4.62598 0.00001 0.00000 -0.00512 -0.00512 4.62086 R7 4.48667 0.00011 0.00000 -0.00396 -0.00396 4.48271 R8 4.62602 0.00006 0.00000 -0.00482 -0.00482 4.62120 R9 2.06087 -0.00003 0.00000 0.00054 0.00054 2.06141 R10 2.66079 0.00027 0.00000 0.00286 0.00286 2.66366 R11 2.05726 0.00000 0.00000 0.00020 0.00020 2.05746 R12 2.05964 0.00005 0.00000 0.00005 0.00005 2.05968 R13 3.71154 -0.00013 0.00000 -0.02516 -0.02517 3.68638 R14 4.48375 -0.00009 0.00000 -0.01547 -0.01547 4.46828 R15 4.61645 -0.00005 0.00000 -0.01968 -0.01968 4.59678 R16 4.48276 -0.00001 0.00000 -0.01433 -0.01433 4.46843 R17 4.61657 -0.00007 0.00000 -0.02032 -0.02032 4.59625 R18 2.05704 -0.00003 0.00000 -0.00016 -0.00015 2.05688 R19 2.05943 0.00001 0.00000 -0.00025 -0.00025 2.05917 R20 2.65884 -0.00022 0.00000 -0.00079 -0.00079 2.65805 R21 2.06088 -0.00004 0.00000 0.00053 0.00053 2.06140 R22 2.66090 0.00016 0.00000 0.00292 0.00292 2.66382 R23 2.05720 0.00006 0.00000 0.00054 0.00054 2.05774 R24 2.05962 0.00004 0.00000 0.00026 0.00026 2.05988 A1 1.96410 -0.00003 0.00000 0.00019 0.00019 1.96429 A2 2.05943 0.00008 0.00000 0.00101 0.00101 2.06044 A3 2.06452 0.00005 0.00000 0.00006 0.00006 2.06458 A4 2.05328 -0.00001 0.00000 -0.00030 -0.00030 2.05298 A5 2.09352 0.00002 0.00000 -0.00044 -0.00045 2.09307 A6 2.05312 -0.00001 0.00000 -0.00077 -0.00078 2.05235 A7 2.05793 0.00000 0.00000 -0.00163 -0.00165 2.05628 A8 2.06303 -0.00003 0.00000 -0.00245 -0.00246 2.06056 A9 1.96278 -0.00002 0.00000 -0.00191 -0.00193 1.96085 A10 1.96412 0.00000 0.00000 0.00051 0.00051 1.96463 A11 2.05962 0.00002 0.00000 0.00106 0.00106 2.06067 A12 2.06465 0.00001 0.00000 0.00030 0.00030 2.06495 A13 2.05330 0.00002 0.00000 -0.00061 -0.00062 2.05269 A14 2.09371 -0.00004 0.00000 -0.00088 -0.00088 2.09283 A15 2.05315 0.00001 0.00000 -0.00051 -0.00052 2.05263 A16 2.05800 -0.00004 0.00000 -0.00230 -0.00232 2.05568 A17 2.06289 0.00000 0.00000 -0.00263 -0.00265 2.06025 A18 1.96278 -0.00001 0.00000 -0.00225 -0.00228 1.96050 D1 2.85650 0.00008 0.00000 0.00054 0.00054 2.85703 D2 -0.72192 0.00008 0.00000 -0.00341 -0.00341 -0.72532 D3 0.39261 -0.00007 0.00000 -0.00146 -0.00146 0.39115 D4 3.09738 -0.00007 0.00000 -0.00541 -0.00541 3.09198 D5 0.72477 0.00002 0.00000 0.00932 0.00932 0.73409 D6 -3.10152 -0.00005 0.00000 -0.00037 -0.00036 -3.10188 D7 -2.85360 0.00003 0.00000 0.00550 0.00549 -2.84811 D8 -0.39670 -0.00004 0.00000 -0.00419 -0.00419 -0.40089 D9 2.85668 0.00005 0.00000 0.00067 0.00067 2.85735 D10 -0.72114 0.00001 0.00000 -0.00442 -0.00442 -0.72556 D11 0.39226 -0.00001 0.00000 -0.00236 -0.00236 0.38990 D12 3.09763 -0.00005 0.00000 -0.00745 -0.00745 3.09018 D13 0.72421 0.00007 0.00000 0.01111 0.01110 0.73531 D14 -3.10220 0.00000 0.00000 -0.00048 -0.00047 -3.10266 D15 -2.85357 0.00004 0.00000 0.00599 0.00598 -2.84759 D16 -0.39679 -0.00004 0.00000 -0.00559 -0.00558 -0.40237 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.013086 0.001800 NO RMS Displacement 0.003502 0.001200 NO Predicted change in Energy=-6.581430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005985 -0.027877 -0.006140 2 1 0 0.022935 -0.005175 1.082011 3 1 0 1.005091 0.002284 -0.440317 4 6 0 -1.028863 0.659411 -0.666196 5 1 0 -0.900518 0.866947 -1.729404 6 6 0 -2.345859 0.593973 -0.168140 7 1 0 -2.485943 0.668046 0.909025 8 1 0 -3.130445 1.106836 -0.724341 9 6 0 -0.486981 -1.922457 -0.218409 10 1 0 -0.343555 -1.986876 -1.295448 11 1 0 0.299135 -2.430799 0.339250 12 6 0 -1.801500 -1.979792 0.278808 13 1 0 -1.931337 -2.187774 1.341744 14 6 0 -2.833711 -1.282723 -0.381267 15 1 0 -2.852116 -1.314145 -1.469567 16 1 0 -3.833752 -1.317897 0.051013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088520 0.000000 3 H 1.089785 1.811676 0.000000 4 C 1.406751 2.145735 2.149373 0.000000 5 H 2.142917 3.085031 2.457790 1.090851 0.000000 6 C 2.438055 2.744638 3.413655 1.409546 2.145011 7 H 2.744365 2.603385 3.801483 2.145804 3.084549 8 H 3.411828 3.800431 4.289913 2.149468 2.457696 9 C 1.969139 2.372146 2.445434 2.675853 3.199202 10 H 2.371112 3.116692 2.550853 2.805074 2.939869 11 H 2.445254 2.551790 2.650658 3.510541 4.073527 12 C 2.675476 2.805853 3.510373 2.907816 3.598417 13 H 3.199244 2.941153 4.073660 3.598992 4.452624 14 C 3.127176 3.454524 4.048596 2.666560 3.189951 15 H 3.459023 4.060772 4.203615 2.804385 2.938266 16 H 4.051049 4.202408 5.039711 3.505929 4.067836 6 7 8 9 10 6 C 0.000000 7 H 1.088759 0.000000 8 H 1.089937 1.809918 0.000000 9 C 3.128957 3.460876 4.052220 0.000000 10 H 3.455550 4.061790 4.202853 1.088455 0.000000 11 H 4.050023 4.205251 5.040645 1.089667 1.811728 12 C 2.668399 2.806543 3.507090 1.406582 2.145678 13 H 3.192130 2.941180 4.069523 2.142577 3.084833 14 C 1.950746 2.364592 2.432231 2.437811 2.744528 15 H 2.364512 3.117830 2.548329 2.743958 2.603029 16 H 2.432509 2.548872 2.641050 3.411592 3.800258 11 12 13 14 15 11 H 0.000000 12 C 2.149355 0.000000 13 H 2.457451 1.090847 0.000000 14 C 3.413495 1.409632 2.145264 0.000000 15 H 3.801200 2.145622 3.084563 1.088909 0.000000 16 H 4.289801 2.149429 2.458019 1.090039 1.809913 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 0.928071 1.236105 -0.254719 2 1 0 0.786855 1.316424 -1.331047 3 1 0 1.271297 2.168785 0.192424 4 6 0 1.430312 0.026312 0.258215 5 1 0 1.823946 0.032864 1.275547 6 6 0 0.964722 -1.201674 -0.253741 7 1 0 0.835402 -1.286509 -1.331458 8 1 0 1.346213 -2.120474 0.191492 9 6 0 -0.973760 1.201308 0.254531 10 1 0 -0.834396 1.287064 1.330616 11 1 0 -1.350770 2.120595 -0.192847 12 6 0 -1.430856 -0.026283 -0.257871 13 1 0 -1.825245 -0.034191 -1.274897 14 6 0 -0.918602 -1.235879 0.253535 15 1 0 -0.786065 -1.315517 1.331410 16 1 0 -1.266564 -2.168378 -0.190935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5144883 4.0865377 2.4638414 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7745856039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556993028 A.U. after 13 cycles Convg = 0.5135D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247366 0.001626930 -0.000093224 2 1 -0.000016682 -0.000010103 -0.000022001 3 1 0.000052312 0.000052810 0.000006990 4 6 0.000997222 -0.000174700 -0.000140863 5 1 -0.000016672 -0.000067489 0.000203770 6 6 -0.000551347 -0.001073168 0.000132284 7 1 0.000030061 0.000136161 0.000045459 8 1 -0.000041439 0.000120511 0.000027656 9 6 -0.000862255 -0.001000595 -0.000051279 10 1 -0.000005693 -0.000067333 -0.000020323 11 1 0.000065369 -0.000148726 0.000014838 12 6 0.000790579 -0.000176691 0.000373728 13 1 0.000001006 0.000067901 -0.000199196 14 6 -0.000116637 0.000860344 -0.000281666 15 1 -0.000041866 -0.000088037 0.000053835 16 1 -0.000036592 -0.000057814 -0.000050007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626930 RMS 0.000428123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000762572 RMS 0.000204644 Search for a local minimum. Step number 17 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 17 Trust test= 1.16D+00 RLast= 5.00D-02 DXMaxT set to 7.07D-02 Eigenvalues --- -0.11022 0.00002 0.01826 0.02233 0.02244 Eigenvalues --- 0.02262 0.02365 0.02516 0.02646 0.02897 Eigenvalues --- 0.02958 0.03070 0.03218 0.04336 0.07403 Eigenvalues --- 0.11494 0.13499 0.14361 0.14949 0.15200 Eigenvalues --- 0.15370 0.15400 0.15994 0.16215 0.16907 Eigenvalues --- 0.18126 0.21470 0.24537 0.32194 0.32938 Eigenvalues --- 0.33736 0.34083 0.35581 0.36501 0.36621 Eigenvalues --- 0.37586 0.39069 0.39931 0.42944 0.45962 Eigenvalues --- 0.48733 0.497991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10230077D-01. Skip linear search -- no minimum in search direction. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.01225642 RMS(Int)= 0.00010089 Iteration 2 RMS(Cart)= 0.00009561 RMS(Int)= 0.00003592 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05700 -0.00006 0.00000 0.00053 0.00056 2.05756 R2 2.05940 -0.00014 0.00000 -0.00328 -0.00327 2.05612 R3 2.65837 -0.00076 0.00000 -0.01393 -0.01393 2.64445 R4 3.72113 0.00049 0.00000 0.03200 0.03199 3.75313 R5 4.48075 0.00022 0.00000 0.01577 0.01583 4.49658 R6 4.62086 0.00019 0.00000 0.02226 0.02227 4.64313 R7 4.48271 0.00007 0.00000 -0.00175 -0.00181 4.48089 R8 4.62120 0.00031 0.00000 0.02381 0.02381 4.64501 R9 2.06141 -0.00022 0.00000 -0.00372 -0.00372 2.05768 R10 2.66366 0.00051 0.00000 0.00841 0.00842 2.67208 R11 2.05746 0.00005 0.00000 0.00166 0.00163 2.05909 R12 2.05968 0.00020 0.00000 0.00378 0.00378 2.06346 R13 3.68638 -0.00034 0.00000 -0.01733 -0.01734 3.66903 R14 4.46828 0.00005 0.00000 0.00956 0.00951 4.47779 R15 4.59678 -0.00005 0.00000 -0.00894 -0.00892 4.58786 R16 4.46843 0.00001 0.00000 -0.00049 -0.00044 4.46799 R17 4.59625 -0.00022 0.00000 -0.01134 -0.01135 4.58490 R18 2.05688 -0.00010 0.00000 -0.00170 -0.00174 2.05514 R19 2.05917 0.00000 0.00000 -0.00074 -0.00075 2.05842 R20 2.65805 -0.00049 0.00000 -0.00736 -0.00737 2.65069 R21 2.06140 -0.00021 0.00000 -0.00346 -0.00346 2.05794 R22 2.66382 0.00043 0.00000 0.00980 0.00979 2.67361 R23 2.05774 -0.00008 0.00000 -0.00263 -0.00260 2.05514 R24 2.05988 0.00005 0.00000 0.00201 0.00200 2.06187 A1 1.96429 -0.00003 0.00000 0.00108 0.00103 1.96532 A2 2.06044 0.00003 0.00000 0.00068 0.00060 2.06104 A3 2.06458 0.00017 0.00000 0.00890 0.00886 2.07344 A4 2.05298 0.00009 0.00000 0.00292 0.00293 2.05591 A5 2.09307 -0.00017 0.00000 -0.00613 -0.00612 2.08696 A6 2.05235 0.00008 0.00000 0.00270 0.00268 2.05503 A7 2.05628 -0.00011 0.00000 -0.00692 -0.00696 2.04932 A8 2.06056 -0.00013 0.00000 -0.00491 -0.00499 2.05557 A9 1.96085 0.00000 0.00000 -0.00189 -0.00199 1.95886 A10 1.96463 -0.00003 0.00000 0.00003 -0.00002 1.96461 A11 2.06067 0.00005 0.00000 0.00347 0.00346 2.06414 A12 2.06495 0.00006 0.00000 0.00547 0.00543 2.07038 A13 2.05269 0.00008 0.00000 0.00259 0.00258 2.05527 A14 2.09283 -0.00009 0.00000 0.00133 0.00130 2.09414 A15 2.05263 0.00002 0.00000 -0.00070 -0.00069 2.05194 A16 2.05568 -0.00001 0.00000 0.00053 0.00050 2.05618 A17 2.06025 -0.00002 0.00000 -0.00177 -0.00176 2.05849 A18 1.96050 -0.00004 0.00000 -0.00262 -0.00262 1.95787 D1 2.85703 0.00009 0.00000 0.00381 0.00378 2.86082 D2 -0.72532 0.00008 0.00000 0.00330 0.00327 -0.72205 D3 0.39115 -0.00016 0.00000 -0.01285 -0.01287 0.37828 D4 3.09198 -0.00017 0.00000 -0.01336 -0.01338 3.07860 D5 0.73409 0.00011 0.00000 0.00731 0.00724 0.74133 D6 -3.10188 -0.00025 0.00000 -0.01353 -0.01351 -3.11539 D7 -2.84811 0.00011 0.00000 0.00685 0.00679 -2.84132 D8 -0.40089 -0.00026 0.00000 -0.01398 -0.01396 -0.41485 D9 2.85735 0.00008 0.00000 0.00427 0.00433 2.86168 D10 -0.72556 0.00012 0.00000 0.01201 0.01207 -0.71349 D11 0.38990 -0.00004 0.00000 -0.00944 -0.00946 0.38044 D12 3.09018 -0.00001 0.00000 -0.00171 -0.00172 3.08846 D13 0.73531 0.00001 0.00000 -0.00562 -0.00558 0.72973 D14 -3.10266 -0.00011 0.00000 -0.01226 -0.01224 -3.11490 D15 -2.84759 0.00006 0.00000 0.00292 0.00295 -2.84464 D16 -0.40237 -0.00006 0.00000 -0.00372 -0.00371 -0.40608 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.029219 0.001800 NO RMS Displacement 0.012286 0.001200 NO Predicted change in Energy=-3.638544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008049 -0.017186 -0.015483 2 1 0 0.023292 -0.004701 1.073153 3 1 0 1.006174 0.005914 -0.448001 4 6 0 -1.025292 0.664665 -0.667828 5 1 0 -0.901154 0.880758 -1.727806 6 6 0 -2.343449 0.582503 -0.162742 7 1 0 -2.472505 0.654589 0.916806 8 1 0 -3.131172 1.105529 -0.708878 9 6 0 -0.490851 -1.929420 -0.212786 10 1 0 -0.343120 -1.996837 -1.288130 11 1 0 0.296566 -2.429779 0.349463 12 6 0 -1.802688 -1.975373 0.281674 13 1 0 -1.937743 -2.175554 1.343580 14 6 0 -2.836400 -1.281584 -0.390486 15 1 0 -2.851674 -1.322441 -1.477143 16 1 0 -3.839468 -1.319102 0.037226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088815 0.000000 3 H 1.088052 1.811099 0.000000 4 C 1.399382 2.139765 2.146889 0.000000 5 H 2.136587 3.079612 2.457875 1.088880 0.000000 6 C 2.431226 2.733809 3.410837 1.414002 2.149093 7 H 2.733788 2.586139 3.792715 2.146065 3.084522 8 H 3.405289 3.789312 4.288921 2.151924 2.462055 9 C 1.986069 2.371187 2.458034 2.687371 3.218809 10 H 2.379489 3.111033 2.556839 2.816687 2.963996 11 H 2.457037 2.545468 2.659341 3.515362 4.087693 12 C 2.683574 2.800748 3.513920 2.911306 3.606696 13 H 3.208070 2.937923 4.078629 3.597940 4.455218 14 C 3.135318 3.456950 4.052941 2.672997 3.195203 15 H 3.466721 4.062743 4.207927 2.817668 2.953209 16 H 4.062161 4.209716 5.046916 3.514544 4.072888 6 7 8 9 10 6 C 0.000000 7 H 1.089622 0.000000 8 H 1.091938 1.811088 0.000000 9 C 3.121599 3.446743 4.053185 0.000000 10 H 3.452653 4.052911 4.211109 1.087535 0.000000 11 H 4.038053 4.183654 5.036653 1.089270 1.810621 12 C 2.651916 2.787248 3.498288 1.402683 2.143615 13 H 3.168672 2.911669 4.049983 2.139241 3.082313 14 C 1.941568 2.364360 2.426225 2.439849 2.744775 15 H 2.369547 3.127844 2.561910 2.745998 2.604492 16 H 2.427789 2.556894 2.633855 3.412950 3.800045 11 12 13 14 15 11 H 0.000000 12 C 2.148941 0.000000 13 H 2.458665 1.089016 0.000000 14 C 3.417799 1.414815 2.147965 0.000000 15 H 3.804484 2.149448 3.085377 1.087532 0.000000 16 H 4.293934 2.153815 2.461022 1.091097 1.808055 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 -1.109093 1.085741 0.247069 2 1 0 -0.970891 1.188888 1.322140 3 1 0 -1.577047 1.960267 -0.200236 4 6 0 -1.424994 -0.180448 -0.258147 5 1 0 -1.821220 -0.238741 -1.270702 6 6 0 -0.769358 -1.321602 0.258873 7 1 0 -0.631098 -1.374780 1.338379 8 1 0 -1.020106 -2.292258 -0.173886 9 6 0 0.798120 1.329411 -0.250559 10 1 0 0.648999 1.398414 -1.325610 11 1 0 1.030627 2.292630 0.201834 12 6 0 1.416797 0.179522 0.261801 13 1 0 1.803007 0.221918 1.279150 14 6 0 1.087328 -1.093214 -0.260975 15 1 0 0.975280 -1.185526 -1.338773 16 1 0 1.569645 -1.967279 0.179336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5209723 4.0749692 2.4622196 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7376914475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556959235 A.U. after 15 cycles Convg = 0.5341D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001854358 0.002353980 0.003218649 2 1 0.000250592 -0.000043657 -0.000284612 3 1 0.000991697 0.000097525 -0.000654054 4 6 -0.001799875 -0.000559259 -0.000357829 5 1 -0.000171801 0.000186500 -0.001101252 6 6 -0.002568305 -0.001472734 -0.001301276 7 1 -0.000201551 0.000048581 -0.000477747 8 1 0.000699979 -0.000340820 0.000809449 9 6 -0.001800335 -0.003348291 -0.000365714 10 1 -0.000039125 0.000361636 -0.000540496 11 1 0.000060281 -0.000055760 0.000435634 12 6 0.000046672 -0.000763746 -0.002081747 13 1 -0.000160824 -0.000082498 0.000940672 14 6 0.001944336 0.003738159 0.002884654 15 1 0.000247205 -0.000085330 -0.000971236 16 1 0.000646698 -0.000034286 -0.000153095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003738159 RMS 0.001341859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002903195 RMS 0.000884558 Search for a local minimum. Step number 18 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 Trust test=-9.29D-02 RLast= 7.07D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.81821. Iteration 1 RMS(Cart)= 0.01006423 RMS(Int)= 0.00006417 Iteration 2 RMS(Cart)= 0.00006153 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 -0.00112 -0.00046 0.00000 -0.00046 2.05710 R2 2.05612 0.00104 0.00268 0.00000 0.00268 2.05880 R3 2.64445 0.00290 0.01139 0.00000 0.01139 2.65584 R4 3.75313 0.00094 -0.02618 0.00000 -0.02618 3.72695 R5 4.49658 -0.00013 -0.01295 0.00000 -0.01296 4.48362 R6 4.64313 0.00086 -0.01822 0.00000 -0.01822 4.62491 R7 4.48089 0.00151 0.00148 0.00000 0.00149 4.48238 R8 4.64501 0.00021 -0.01948 0.00000 -0.01948 4.62553 R9 2.05768 0.00109 0.00305 0.00000 0.00305 2.06073 R10 2.67208 0.00041 -0.00689 0.00000 -0.00689 2.66519 R11 2.05909 -0.00047 -0.00133 0.00000 -0.00133 2.05776 R12 2.06346 -0.00141 -0.00309 0.00000 -0.00309 2.06037 R13 3.66903 -0.00108 0.01419 0.00000 0.01419 3.68322 R14 4.47779 -0.00144 -0.00778 0.00000 -0.00778 4.47002 R15 4.58786 -0.00142 0.00730 0.00000 0.00729 4.59515 R16 4.46799 0.00002 0.00036 0.00000 0.00035 4.46834 R17 4.58490 0.00054 0.00929 0.00000 0.00929 4.59419 R18 2.05514 0.00057 0.00142 0.00000 0.00143 2.05657 R19 2.05842 -0.00023 0.00061 0.00000 0.00061 2.05904 R20 2.65069 -0.00122 0.00603 0.00000 0.00603 2.65672 R21 2.05794 0.00096 0.00283 0.00000 0.00283 2.06077 R22 2.67361 -0.00097 -0.00801 0.00000 -0.00801 2.66560 R23 2.05514 0.00182 0.00213 0.00000 0.00213 2.05726 R24 2.06187 0.00023 -0.00163 0.00000 -0.00163 2.06024 A1 1.96532 -0.00010 -0.00084 0.00000 -0.00083 1.96449 A2 2.06104 0.00125 -0.00049 0.00000 -0.00048 2.06056 A3 2.07344 -0.00037 -0.00725 0.00000 -0.00724 2.06620 A4 2.05591 -0.00039 -0.00239 0.00000 -0.00239 2.05351 A5 2.08696 0.00129 0.00500 0.00000 0.00500 2.09196 A6 2.05503 -0.00071 -0.00220 0.00000 -0.00219 2.05284 A7 2.04932 0.00024 0.00570 0.00000 0.00570 2.05502 A8 2.05557 0.00041 0.00408 0.00000 0.00410 2.05967 A9 1.95886 -0.00038 0.00163 0.00000 0.00164 1.96051 A10 1.96461 0.00029 0.00002 0.00000 0.00002 1.96463 A11 2.06414 0.00000 -0.00283 0.00000 -0.00283 2.06130 A12 2.07038 0.00019 -0.00445 0.00000 -0.00444 2.06594 A13 2.05527 0.00032 -0.00211 0.00000 -0.00211 2.05316 A14 2.09414 -0.00054 -0.00107 0.00000 -0.00106 2.09307 A15 2.05194 0.00006 0.00057 0.00000 0.00057 2.05250 A16 2.05618 -0.00104 -0.00041 0.00000 -0.00040 2.05578 A17 2.05849 -0.00083 0.00144 0.00000 0.00144 2.05993 A18 1.95787 0.00038 0.00215 0.00000 0.00215 1.96002 D1 2.86082 0.00087 -0.00310 0.00000 -0.00309 2.85773 D2 -0.72205 0.00114 -0.00268 0.00000 -0.00267 -0.72472 D3 0.37828 -0.00034 0.01053 0.00000 0.01053 0.38881 D4 3.07860 -0.00007 0.01094 0.00000 0.01095 3.08955 D5 0.74133 -0.00020 -0.00593 0.00000 -0.00592 0.73542 D6 -3.11539 0.00004 0.01105 0.00000 0.01105 -3.10434 D7 -2.84132 0.00015 -0.00556 0.00000 -0.00555 -2.84686 D8 -0.41485 0.00039 0.01142 0.00000 0.01142 -0.40343 D9 2.86168 0.00038 -0.00354 0.00000 -0.00355 2.85813 D10 -0.71349 0.00000 -0.00987 0.00000 -0.00988 -0.72338 D11 0.38044 -0.00048 0.00774 0.00000 0.00774 0.38819 D12 3.08846 -0.00085 0.00141 0.00000 0.00141 3.08987 D13 0.72973 0.00115 0.00457 0.00000 0.00456 0.73429 D14 -3.11490 -0.00087 0.01002 0.00000 0.01001 -3.10489 D15 -2.84464 0.00084 -0.00241 0.00000 -0.00242 -2.84706 D16 -0.40608 -0.00118 0.00303 0.00000 0.00303 -0.40305 Item Value Threshold Converged? Maximum Force 0.002903 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.023927 0.001800 NO RMS Displacement 0.010055 0.001200 NO Predicted change in Energy=-6.826515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006367 -0.025928 -0.007841 2 1 0 0.023009 -0.005083 1.080403 3 1 0 1.005300 0.002940 -0.441714 4 6 0 -1.028211 0.660367 -0.666496 5 1 0 -0.900627 0.869456 -1.729124 6 6 0 -2.345432 0.591899 -0.167151 7 1 0 -2.483513 0.665611 0.910459 8 1 0 -3.130593 1.106612 -0.721540 9 6 0 -0.487678 -1.923729 -0.217391 10 1 0 -0.343470 -1.988696 -1.294126 11 1 0 0.298678 -2.430617 0.341112 12 6 0 -1.801715 -1.978997 0.279331 13 1 0 -1.932506 -2.185564 1.342085 14 6 0 -2.834205 -1.282518 -0.382941 15 1 0 -2.852038 -1.315646 -1.470947 16 1 0 -3.834802 -1.318124 0.048503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088571 0.000000 3 H 1.089470 1.811574 0.000000 4 C 1.405411 2.144655 2.148931 0.000000 5 H 2.141767 3.084049 2.457810 1.090492 0.000000 6 C 2.436811 2.742679 3.413160 1.410356 2.145753 7 H 2.742445 2.600263 3.799911 2.145861 3.084555 8 H 3.410650 3.798430 4.289755 2.149924 2.458499 9 C 1.972217 2.371976 2.447725 2.677951 3.202771 10 H 2.372630 3.115672 2.551940 2.807191 2.944262 11 H 2.447395 2.550639 2.652231 3.511423 4.076112 12 C 2.676959 2.804937 3.511027 2.908460 3.599936 13 H 3.200868 2.940580 4.074578 3.598815 4.453116 14 C 3.128669 3.454980 4.049401 2.667736 3.190913 15 H 3.460424 4.061140 4.204408 2.806798 2.940975 16 H 4.053088 4.203760 5.041042 3.507506 4.068765 6 7 8 9 10 6 C 0.000000 7 H 1.088918 0.000000 8 H 1.090300 1.810142 0.000000 9 C 3.127644 3.458335 4.052423 0.000000 10 H 3.455054 4.060213 4.204384 1.088291 0.000000 11 H 4.047870 4.201354 5.039952 1.089595 1.811533 12 C 2.665424 2.803056 3.505516 1.405874 2.145307 13 H 3.187884 2.935832 4.066003 2.141973 3.084380 14 C 1.949078 2.364546 2.431140 2.438185 2.744578 15 H 2.365431 3.119661 2.550792 2.744333 2.603301 16 H 2.431649 2.550324 2.639739 3.411846 3.800227 11 12 13 14 15 11 H 0.000000 12 C 2.149286 0.000000 13 H 2.457678 1.090514 0.000000 14 C 3.414284 1.410575 2.145755 0.000000 15 H 3.801806 2.146319 3.084712 1.088657 0.000000 16 H 4.290562 2.150227 2.458564 1.090232 1.809575 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 -0.968414 1.206244 0.253328 2 1 0 -0.827888 1.291302 1.329434 3 1 0 -1.339342 2.127872 -0.193841 4 6 0 -1.431498 -0.018117 -0.258213 5 1 0 -1.826348 -0.025133 -1.274686 6 6 0 -0.924574 -1.230172 0.254674 7 1 0 -0.792778 -1.308721 1.332729 8 1 0 -1.278466 -2.161448 -0.188316 9 6 0 0.937327 1.230912 -0.253803 10 1 0 0.795665 1.313038 -1.329705 11 1 0 1.284088 2.161500 0.194502 12 6 0 1.430449 0.018162 0.258592 13 1 0 1.823816 0.021425 1.275682 14 6 0 0.956576 -1.207197 -0.254889 15 1 0 0.828068 -1.290059 -1.332754 16 1 0 1.333990 -2.128767 0.188816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155453 4.0845020 2.4635321 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7670605509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.557010408 A.U. after 14 cycles Convg = 0.4383D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164811 0.001681360 0.000503472 2 1 0.000024874 -0.000006900 -0.000066787 3 1 0.000220942 0.000061383 -0.000113361 4 6 0.000464000 -0.000277267 -0.000159359 5 1 -0.000050755 -0.000025468 -0.000030914 6 6 -0.000847345 -0.001047561 -0.000116152 7 1 -0.000009125 0.000117947 -0.000056057 8 1 0.000099861 0.000035847 0.000169530 9 6 -0.001095670 -0.001507345 -0.000128390 10 1 -0.000014483 0.000016331 -0.000106380 11 1 0.000057107 -0.000126703 0.000093191 12 6 0.000677375 -0.000241865 -0.000086667 13 1 -0.000020892 0.000044936 0.000006092 14 6 0.000227172 0.001430472 0.000298002 15 1 0.000014969 -0.000097729 -0.000136320 16 1 0.000087160 -0.000057439 -0.000069898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681360 RMS 0.000493139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000670317 RMS 0.000213043 Search for a local minimum. Step number 19 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 Eigenvalues --- 0.00000 0.00475 0.01934 0.02222 0.02251 Eigenvalues --- 0.02270 0.02340 0.02509 0.02708 0.02919 Eigenvalues --- 0.03070 0.03101 0.03831 0.05893 0.07252 Eigenvalues --- 0.11371 0.13867 0.14300 0.14664 0.15242 Eigenvalues --- 0.15342 0.15559 0.15996 0.16505 0.16892 Eigenvalues --- 0.18514 0.23169 0.26370 0.31915 0.33054 Eigenvalues --- 0.33734 0.34301 0.36312 0.36501 0.36773 Eigenvalues --- 0.38685 0.39343 0.40253 0.45655 0.47687 Eigenvalues --- 0.49681 5.044341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.09297198D-04. Quartic linear search produced a step of 0.47981. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.051 Iteration 1 RMS(Cart)= 0.00725872 RMS(Int)= 0.00003599 Iteration 2 RMS(Cart)= 0.00003467 RMS(Int)= 0.00001584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05710 -0.00027 0.00005 -0.00035 -0.00030 2.05680 R2 2.05880 0.00008 -0.00029 -0.00201 -0.00229 2.05651 R3 2.65584 -0.00009 -0.00122 -0.00551 -0.00672 2.64912 R4 3.72695 0.00056 0.00279 0.01287 0.01566 3.74261 R5 4.48362 0.00015 0.00138 -0.00206 -0.00066 4.48296 R6 4.62491 0.00031 0.00194 0.00347 0.00542 4.63033 R7 4.48238 0.00036 -0.00015 -0.00395 -0.00413 4.47826 R8 4.62553 0.00027 0.00208 0.01482 0.01689 4.64242 R9 2.06073 0.00002 -0.00032 -0.00243 -0.00275 2.05798 R10 2.66519 0.00045 0.00073 0.00390 0.00464 2.66983 R11 2.05776 -0.00005 0.00014 -0.00009 0.00005 2.05781 R12 2.06037 -0.00009 0.00033 0.00022 0.00055 2.06092 R13 3.68322 -0.00048 -0.00151 -0.02255 -0.02406 3.65917 R14 4.47002 -0.00019 0.00083 -0.00897 -0.00815 4.46186 R15 4.59515 -0.00031 -0.00078 -0.00974 -0.01051 4.58464 R16 4.46834 0.00001 -0.00004 -0.01458 -0.01461 4.45374 R17 4.59419 -0.00007 -0.00099 -0.02127 -0.02227 4.57192 R18 2.05657 0.00002 -0.00015 -0.00143 -0.00159 2.05498 R19 2.05904 -0.00004 -0.00006 -0.00134 -0.00141 2.05763 R20 2.65672 -0.00067 -0.00064 -0.00404 -0.00469 2.65203 R21 2.06077 0.00000 -0.00030 -0.00236 -0.00266 2.05811 R22 2.66560 0.00018 0.00085 0.00462 0.00547 2.67107 R23 2.05726 0.00025 -0.00023 -0.00071 -0.00093 2.05634 R24 2.06024 0.00008 0.00018 -0.00025 -0.00008 2.06016 A1 1.96449 -0.00002 0.00009 0.00055 0.00062 1.96510 A2 2.06056 0.00023 0.00006 0.00179 0.00181 2.06237 A3 2.06620 0.00006 0.00078 0.00430 0.00505 2.07125 A4 2.05351 0.00000 0.00025 0.00107 0.00132 2.05483 A5 2.09196 0.00012 -0.00053 -0.00226 -0.00279 2.08917 A6 2.05284 -0.00009 0.00024 -0.00008 0.00015 2.05298 A7 2.05502 -0.00003 -0.00060 -0.00306 -0.00370 2.05133 A8 2.05967 -0.00002 -0.00043 -0.00307 -0.00355 2.05612 A9 1.96051 -0.00008 -0.00017 -0.00246 -0.00267 1.95783 A10 1.96463 0.00002 0.00000 0.00046 0.00044 1.96507 A11 2.06130 0.00007 0.00030 0.00263 0.00292 2.06423 A12 2.06594 0.00010 0.00048 0.00260 0.00306 2.06900 A13 2.05316 0.00010 0.00023 0.00012 0.00035 2.05350 A14 2.09307 -0.00014 0.00012 -0.00029 -0.00018 2.09289 A15 2.05250 0.00002 -0.00006 -0.00004 -0.00010 2.05241 A16 2.05578 -0.00022 0.00005 -0.00126 -0.00123 2.05454 A17 2.05993 -0.00018 -0.00015 -0.00118 -0.00134 2.05859 A18 1.96002 0.00005 -0.00023 -0.00279 -0.00303 1.95699 D1 2.85773 0.00022 0.00033 0.00591 0.00623 2.86396 D2 -0.72472 0.00027 0.00029 0.00278 0.00307 -0.72166 D3 0.38881 -0.00017 -0.00112 -0.00449 -0.00562 0.38319 D4 3.08955 -0.00012 -0.00117 -0.00762 -0.00879 3.08076 D5 0.73542 0.00004 0.00064 0.00486 0.00547 0.74089 D6 -3.10434 -0.00018 -0.00118 -0.00858 -0.00976 -3.11409 D7 -2.84686 0.00011 0.00060 0.00202 0.00259 -2.84427 D8 -0.40343 -0.00011 -0.00122 -0.01142 -0.01263 -0.41607 D9 2.85813 0.00015 0.00037 0.00684 0.00723 2.86536 D10 -0.72338 0.00012 0.00105 0.00631 0.00737 -0.71600 D11 0.38819 -0.00015 -0.00082 -0.00209 -0.00293 0.38526 D12 3.08987 -0.00017 -0.00015 -0.00262 -0.00278 3.08709 D13 0.73429 0.00021 -0.00049 0.00201 0.00153 0.73582 D14 -3.10489 -0.00028 -0.00107 -0.00668 -0.00774 -3.11263 D15 -2.84706 0.00020 0.00026 0.00152 0.00178 -2.84527 D16 -0.40305 -0.00029 -0.00032 -0.00717 -0.00749 -0.41054 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.021905 0.001800 NO RMS Displacement 0.007259 0.001200 NO Predicted change in Energy=-5.471165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010614 -0.019602 -0.011816 2 1 0 0.026216 -0.005900 1.076400 3 1 0 1.008765 0.006721 -0.444606 4 6 0 -1.024931 0.660918 -0.667355 5 1 0 -0.900506 0.872074 -1.728455 6 6 0 -2.343173 0.580308 -0.165580 7 1 0 -2.476788 0.654431 0.912591 8 1 0 -3.129159 1.100235 -0.714483 9 6 0 -0.492118 -1.924488 -0.214438 10 1 0 -0.344747 -1.986185 -1.290086 11 1 0 0.295291 -2.426955 0.345121 12 6 0 -1.804231 -1.976005 0.280756 13 1 0 -1.936206 -2.178438 1.342714 14 6 0 -2.837242 -1.278903 -0.386207 15 1 0 -2.854015 -1.317887 -1.473545 16 1 0 -3.839204 -1.318341 0.041611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088414 0.000000 3 H 1.088258 1.810807 0.000000 4 C 1.401854 2.142485 2.147909 0.000000 5 H 2.138241 3.081698 2.458134 1.089037 0.000000 6 C 2.433895 2.738642 3.412088 1.412812 2.146857 7 H 2.737885 2.593819 3.796128 2.145731 3.083368 8 H 3.406750 3.793044 4.288475 2.150115 2.459083 9 C 1.980502 2.369792 2.456663 2.678311 3.206211 10 H 2.372278 3.107957 2.553136 2.803141 2.944602 11 H 2.450264 2.543360 2.656217 3.507571 4.075934 12 C 2.684544 2.804443 3.517144 2.908537 3.600723 13 H 3.207091 2.939719 4.079496 3.596213 4.450885 14 C 3.136286 3.458200 4.055614 2.669535 3.190498 15 H 3.468183 4.064389 4.211219 2.812678 2.945692 16 H 4.063333 4.211266 5.049257 3.512866 4.070258 6 7 8 9 10 6 C 0.000000 7 H 1.088945 0.000000 8 H 1.090593 1.808784 0.000000 9 C 3.114931 3.443825 4.043882 0.000000 10 H 3.441672 4.046015 4.196458 1.087448 0.000000 11 H 4.033105 4.183465 5.028985 1.088849 1.810477 12 C 2.650361 2.787605 3.494165 1.403393 2.144234 13 H 3.170371 2.915884 4.050296 2.138832 3.082424 14 C 1.936348 2.356817 2.419355 2.438420 2.744043 15 H 2.361117 3.118651 2.549351 2.744426 2.603211 16 H 2.426088 2.550806 2.631607 3.411152 3.798771 11 12 13 14 15 11 H 0.000000 12 C 2.148370 0.000000 13 H 2.456936 1.089106 0.000000 14 C 3.415498 1.413472 2.147137 0.000000 15 H 3.802066 2.147728 3.084516 1.088166 0.000000 16 H 4.291293 2.151935 2.460495 1.090189 1.807290 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 -1.209338 0.975005 0.250149 2 1 0 -1.082397 1.091805 1.324807 3 1 0 -1.764429 1.797299 -0.197077 4 6 0 -1.397521 -0.318184 -0.257239 5 1 0 -1.782878 -0.413593 -1.271338 6 6 0 -0.633930 -1.389885 0.256983 7 1 0 -0.490024 -1.433443 1.335498 8 1 0 -0.786626 -2.378173 -0.178177 9 6 0 0.658880 1.397785 -0.253244 10 1 0 0.497973 1.447922 -1.327553 11 1 0 0.797147 2.380280 0.195283 12 6 0 1.393373 0.317290 0.259165 13 1 0 1.774846 0.402090 1.275747 14 6 0 1.188030 -0.982526 -0.256795 15 1 0 1.083750 -1.088516 -1.334754 16 1 0 1.755669 -1.802576 0.183449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5215802 4.0883690 2.4663244 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8893439247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.557012930 A.U. after 15 cycles Convg = 0.7647D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127815 0.002868383 0.001957780 2 1 0.000084725 0.000080860 -0.000036955 3 1 0.000854194 -0.000068413 -0.000621298 4 6 -0.000110791 -0.000707608 0.000112967 5 1 0.000037405 0.000262111 -0.000964276 6 6 -0.002600774 -0.001689354 -0.000489666 7 1 -0.000032211 0.000429201 0.000052351 8 1 0.000151326 0.000183595 0.000298109 9 6 -0.001419550 -0.003114428 -0.000326087 10 1 -0.000069126 -0.000122812 -0.000601754 11 1 0.000297215 -0.000375033 0.000443362 12 6 0.000992468 -0.000520818 -0.001259742 13 1 -0.000245955 -0.000204463 0.000879431 14 6 0.001743843 0.003125572 0.001011393 15 1 0.000118046 -0.000260365 -0.000598749 16 1 0.000071368 0.000113573 0.000143132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125572 RMS 0.001076147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001710279 RMS 0.000714821 Search for a local minimum. Step number 20 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 Trust test= 4.61D-02 RLast= 5.46D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00000 0.00538 0.01871 0.02212 0.02251 Eigenvalues --- 0.02265 0.02328 0.02508 0.02789 0.02907 Eigenvalues --- 0.03055 0.03185 0.03508 0.05958 0.07456 Eigenvalues --- 0.12244 0.13890 0.14452 0.14609 0.15277 Eigenvalues --- 0.15367 0.15561 0.15997 0.16585 0.16888 Eigenvalues --- 0.20156 0.23314 0.26714 0.32765 0.33464 Eigenvalues --- 0.33708 0.34844 0.36501 0.36663 0.37370 Eigenvalues --- 0.38448 0.39730 0.40281 0.46426 0.47444 Eigenvalues --- 0.49291 4.949171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.10047133D-05. Quartic linear search produced a step of -0.76367. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.070 Iteration 1 RMS(Cart)= 0.00161131 RMS(Int)= 0.00001122 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00001111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 -0.00058 0.00023 -0.00023 -0.00001 2.05680 R2 2.05651 0.00127 0.00175 -0.00227 -0.00053 2.05598 R3 2.64912 0.00115 0.00513 -0.00717 -0.00204 2.64708 R4 3.74261 0.00089 -0.01196 0.01753 0.00558 3.74818 R5 4.48296 0.00043 0.00051 0.00124 0.00174 4.48469 R6 4.63033 0.00146 -0.00414 0.00763 0.00349 4.63382 R7 4.47826 0.00098 0.00315 -0.00302 0.00015 4.47841 R8 4.64242 -0.00039 -0.01290 0.01633 0.00344 4.64586 R9 2.05798 0.00099 0.00210 -0.00239 -0.00028 2.05770 R10 2.66983 0.00089 -0.00354 0.00461 0.00107 2.67089 R11 2.05781 -0.00012 -0.00004 0.00020 0.00016 2.05797 R12 2.06092 -0.00076 -0.00042 0.00074 0.00032 2.06124 R13 3.65917 -0.00110 0.01837 -0.02035 -0.00198 3.65719 R14 4.46186 -0.00074 0.00623 -0.00515 0.00109 4.46295 R15 4.58464 -0.00171 0.00803 -0.00939 -0.00137 4.58327 R16 4.45374 0.00036 0.01115 -0.01149 -0.00034 4.45340 R17 4.57192 0.00093 0.01701 -0.01859 -0.00158 4.57034 R18 2.05498 0.00036 0.00122 -0.00151 -0.00029 2.05469 R19 2.05763 -0.00029 0.00108 -0.00140 -0.00032 2.05731 R20 2.65203 -0.00112 0.00358 -0.00487 -0.00129 2.65074 R21 2.05811 0.00092 0.00203 -0.00228 -0.00025 2.05786 R22 2.67107 0.00022 -0.00418 0.00550 0.00133 2.67240 R23 2.05634 0.00104 0.00071 -0.00108 -0.00038 2.05596 R24 2.06016 0.00106 0.00006 0.00014 0.00020 2.06036 A1 1.96510 0.00007 -0.00047 0.00091 0.00047 1.96557 A2 2.06237 0.00068 -0.00138 0.00149 0.00014 2.06251 A3 2.07125 -0.00046 -0.00386 0.00489 0.00105 2.07230 A4 2.05483 -0.00032 -0.00101 0.00139 0.00038 2.05521 A5 2.08917 0.00068 0.00213 -0.00282 -0.00070 2.08847 A6 2.05298 -0.00023 -0.00011 0.00039 0.00029 2.05327 A7 2.05133 -0.00001 0.00282 -0.00366 -0.00081 2.05051 A8 2.05612 0.00051 0.00271 -0.00331 -0.00057 2.05555 A9 1.95783 -0.00024 0.00204 -0.00200 0.00008 1.95791 A10 1.96507 0.00010 -0.00034 0.00074 0.00042 1.96549 A11 2.06423 0.00000 -0.00223 0.00290 0.00068 2.06490 A12 2.06900 0.00058 -0.00234 0.00329 0.00097 2.06997 A13 2.05350 0.00038 -0.00026 0.00056 0.00030 2.05380 A14 2.09289 -0.00034 0.00014 0.00008 0.00023 2.09312 A15 2.05241 -0.00011 0.00007 -0.00021 -0.00014 2.05226 A16 2.05454 -0.00066 0.00094 -0.00104 -0.00009 2.05445 A17 2.05859 -0.00095 0.00102 -0.00158 -0.00055 2.05804 A18 1.95699 0.00031 0.00231 -0.00245 -0.00012 1.95687 D1 2.86396 0.00046 -0.00476 0.00531 0.00055 2.86451 D2 -0.72166 0.00070 -0.00234 0.00289 0.00056 -0.72110 D3 0.38319 -0.00003 0.00429 -0.00654 -0.00224 0.38095 D4 3.08076 0.00021 0.00671 -0.00895 -0.00223 3.07853 D5 0.74089 -0.00004 -0.00417 0.00496 0.00081 0.74169 D6 -3.11409 0.00024 0.00745 -0.00845 -0.00101 -3.11510 D7 -2.84427 0.00018 -0.00198 0.00281 0.00084 -2.84343 D8 -0.41607 0.00046 0.00965 -0.01061 -0.00097 -0.41704 D9 2.86536 0.00031 -0.00552 0.00643 0.00089 2.86625 D10 -0.71600 0.00012 -0.00563 0.00745 0.00180 -0.71420 D11 0.38526 -0.00080 0.00223 -0.00477 -0.00253 0.38273 D12 3.08709 -0.00099 0.00213 -0.00376 -0.00162 3.08546 D13 0.73582 0.00073 -0.00117 0.00086 -0.00031 0.73551 D14 -3.11263 -0.00099 0.00591 -0.00735 -0.00144 -3.11408 D15 -2.84527 0.00066 -0.00136 0.00207 0.00070 -2.84457 D16 -0.41054 -0.00106 0.00572 -0.00614 -0.00043 -0.41097 Item Value Threshold Converged? Maximum Force 0.001710 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.004405 0.001800 NO RMS Displacement 0.001612 0.001200 NO Predicted change in Energy=-1.428463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010638 -0.018070 -0.013209 2 1 0 0.026058 -0.005998 1.075025 3 1 0 1.008463 0.006940 -0.446126 4 6 0 -1.024559 0.661917 -0.667546 5 1 0 -0.900663 0.874405 -1.728286 6 6 0 -2.342957 0.579309 -0.164920 7 1 0 -2.475248 0.652928 0.913535 8 1 0 -3.129345 1.100106 -0.712754 9 6 0 -0.492636 -1.926124 -0.213524 10 1 0 -0.344340 -1.987497 -1.288908 11 1 0 0.295002 -2.426862 0.346936 12 6 0 -1.804326 -1.975916 0.281031 13 1 0 -1.937178 -2.177739 1.342860 14 6 0 -2.837249 -1.278544 -0.387272 15 1 0 -2.853612 -1.318623 -1.474378 16 1 0 -3.839484 -1.318249 0.040157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088410 0.000000 3 H 1.087979 1.810853 0.000000 4 C 1.400775 2.141602 2.147371 0.000000 5 H 2.137399 3.080987 2.457885 1.088886 0.000000 6 C 2.432959 2.737204 3.411555 1.413376 2.147419 7 H 2.736553 2.591678 3.795026 2.145786 3.083438 8 H 3.405756 3.791595 4.288072 2.150390 2.459526 9 C 1.983452 2.369871 2.458483 2.680865 3.209978 10 H 2.373196 3.106721 2.553064 2.805028 2.948395 11 H 2.452110 2.542248 2.657322 3.508699 4.078545 12 C 2.685857 2.803803 3.517422 2.909639 3.602540 13 H 3.208906 2.939811 4.080452 3.596977 4.452177 14 C 3.136746 3.457776 4.055297 2.670166 3.191218 15 H 3.468484 4.063858 4.210706 2.814063 2.947516 16 H 4.064081 4.211339 5.049276 3.513646 4.070847 6 7 8 9 10 6 C 0.000000 7 H 1.089030 0.000000 8 H 1.090760 1.809041 0.000000 9 C 3.115004 3.442750 4.044692 0.000000 10 H 3.441848 4.045167 4.197797 1.087294 0.000000 11 H 4.032107 4.180960 5.028777 1.088681 1.810465 12 C 2.649183 2.785861 3.493594 1.402710 2.143922 13 H 3.168496 2.913162 4.048589 2.138304 3.082131 14 C 1.935299 2.356635 2.418519 2.438598 2.744114 15 H 2.361693 3.119664 2.550755 2.744634 2.603505 16 H 2.425361 2.551366 2.630516 3.411050 3.798729 11 12 13 14 15 11 H 0.000000 12 C 2.148225 0.000000 13 H 2.456940 1.088973 0.000000 14 C 3.415947 1.414174 2.147566 0.000000 15 H 3.802518 2.148138 3.084600 1.087967 0.000000 16 H 4.291516 2.152305 2.460595 1.090297 1.807142 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 -1.206008 0.980136 0.249194 2 1 0 -1.076883 1.096937 1.323588 3 1 0 -1.755821 1.805434 -0.198340 4 6 0 -1.400117 -0.311457 -0.257047 5 1 0 -1.786899 -0.406051 -1.270518 6 6 0 -0.639813 -1.386009 0.257646 7 1 0 -0.496164 -1.428810 1.336311 8 1 0 -0.797822 -2.374196 -0.176261 9 6 0 0.667542 1.394943 -0.252630 10 1 0 0.506098 1.446529 -1.326633 11 1 0 0.809176 2.376257 0.197024 12 6 0 1.394985 0.310390 0.259390 13 1 0 1.776829 0.392280 1.275929 14 6 0 1.182762 -0.988601 -0.257788 15 1 0 1.078654 -1.093222 -1.335697 16 1 0 1.746723 -1.811569 0.182006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5228846 4.0853787 2.4655836 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8752872821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.557027244 A.U. after 9 cycles Convg = 0.9076D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000452540 0.003058577 0.002408720 2 1 0.000125648 0.000070083 -0.000056807 3 1 0.001015882 -0.000048737 -0.000692984 4 6 -0.000455259 -0.000829589 0.000000095 5 1 0.000008567 0.000271211 -0.001070137 6 6 -0.002856827 -0.001885759 -0.000640776 7 1 -0.000064695 0.000453194 -0.000003261 8 1 0.000208601 0.000171971 0.000394160 9 6 -0.001547817 -0.003353879 -0.000435770 10 1 -0.000070567 -0.000102902 -0.000679426 11 1 0.000342978 -0.000418463 0.000513369 12 6 0.000873861 -0.000503238 -0.001466768 13 1 -0.000259663 -0.000201893 0.000965222 14 6 0.001958228 0.003471282 0.001399160 15 1 0.000139189 -0.000261401 -0.000740911 16 1 0.000129334 0.000109544 0.000106114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471282 RMS 0.001200478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001841231 RMS 0.000796100 Search for a local minimum. Step number 21 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 Trust test= 1.00D+00 RLast= 1.06D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00000 0.00031 0.01757 0.02234 0.02258 Eigenvalues --- 0.02279 0.02381 0.02525 0.02801 0.02916 Eigenvalues --- 0.03028 0.03091 0.04241 0.06135 0.08463 Eigenvalues --- 0.12295 0.13960 0.14755 0.15051 0.15312 Eigenvalues --- 0.15460 0.15914 0.16008 0.16611 0.16836 Eigenvalues --- 0.21205 0.25389 0.29817 0.32902 0.33700 Eigenvalues --- 0.35222 0.36501 0.36615 0.36887 0.38273 Eigenvalues --- 0.38755 0.40057 0.42823 0.46858 0.84850 Eigenvalues --- 0.92102 7.399011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.40621988D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.054 Iteration 1 RMS(Cart)= 0.00724616 RMS(Int)= 0.00003859 Iteration 2 RMS(Cart)= 0.00003544 RMS(Int)= 0.00001620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 -0.00072 0.00000 -0.00017 -0.00016 2.05664 R2 2.05598 0.00142 0.00000 -0.00258 -0.00258 2.05340 R3 2.64708 0.00163 0.00000 -0.00932 -0.00931 2.63777 R4 3.74818 0.00089 0.00000 0.02359 0.02359 3.77177 R5 4.48469 0.00045 0.00000 0.00510 0.00512 4.48981 R6 4.63382 0.00148 0.00000 0.01323 0.01323 4.64704 R7 4.47841 0.00120 0.00000 -0.00113 -0.00115 4.47726 R8 4.64586 -0.00035 0.00000 0.01514 0.01514 4.66100 R9 2.05770 0.00109 0.00000 -0.00143 -0.00143 2.05626 R10 2.67089 0.00093 0.00000 0.00520 0.00521 2.67610 R11 2.05797 -0.00018 0.00000 0.00059 0.00058 2.05855 R12 2.06124 -0.00086 0.00000 0.00113 0.00113 2.06237 R13 3.65719 -0.00127 0.00000 -0.01487 -0.01488 3.64231 R14 4.46295 -0.00089 0.00000 0.00074 0.00073 4.46368 R15 4.58327 -0.00184 0.00000 -0.00939 -0.00938 4.57389 R16 4.45340 0.00039 0.00000 -0.00556 -0.00554 4.44785 R17 4.57034 0.00094 0.00000 -0.01279 -0.01279 4.55755 R18 2.05469 0.00043 0.00000 -0.00147 -0.00148 2.05321 R19 2.05731 -0.00021 0.00000 -0.00174 -0.00174 2.05557 R20 2.65074 -0.00112 0.00000 -0.00611 -0.00611 2.64463 R21 2.05786 0.00100 0.00000 -0.00129 -0.00129 2.05657 R22 2.67240 0.00006 0.00000 0.00631 0.00631 2.67872 R23 2.05596 0.00128 0.00000 -0.00164 -0.00163 2.05433 R24 2.06036 0.00108 0.00000 0.00070 0.00069 2.06106 A1 1.96557 0.00004 0.00000 0.00203 0.00200 1.96757 A2 2.06251 0.00085 0.00000 0.00108 0.00104 2.06355 A3 2.07230 -0.00047 0.00000 0.00481 0.00478 2.07708 A4 2.05521 -0.00040 0.00000 0.00164 0.00164 2.05686 A5 2.08847 0.00094 0.00000 -0.00334 -0.00334 2.08514 A6 2.05327 -0.00036 0.00000 0.00104 0.00103 2.05430 A7 2.05051 0.00004 0.00000 -0.00409 -0.00411 2.04641 A8 2.05555 0.00053 0.00000 -0.00327 -0.00330 2.05225 A9 1.95791 -0.00030 0.00000 -0.00029 -0.00032 1.95760 A10 1.96549 0.00013 0.00000 0.00181 0.00176 1.96726 A11 2.06490 0.00001 0.00000 0.00316 0.00313 2.06804 A12 2.06997 0.00055 0.00000 0.00421 0.00418 2.07415 A13 2.05380 0.00037 0.00000 0.00122 0.00122 2.05502 A14 2.09312 -0.00032 0.00000 0.00065 0.00064 2.09376 A15 2.05226 -0.00012 0.00000 -0.00078 -0.00078 2.05149 A16 2.05445 -0.00077 0.00000 -0.00074 -0.00076 2.05369 A17 2.05804 -0.00100 0.00000 -0.00297 -0.00297 2.05506 A18 1.95687 0.00033 0.00000 -0.00108 -0.00109 1.95578 D1 2.86451 0.00058 0.00000 0.00329 0.00328 2.86779 D2 -0.72110 0.00089 0.00000 0.00196 0.00196 -0.71915 D3 0.38095 -0.00010 0.00000 -0.01002 -0.01003 0.37092 D4 3.07853 0.00022 0.00000 -0.01134 -0.01135 3.06717 D5 0.74169 -0.00009 0.00000 0.00533 0.00531 0.74700 D6 -3.11510 0.00017 0.00000 -0.00550 -0.00550 -3.12060 D7 -2.84343 0.00022 0.00000 0.00416 0.00414 -2.83929 D8 -0.41704 0.00048 0.00000 -0.00667 -0.00667 -0.42370 D9 2.86625 0.00033 0.00000 0.00487 0.00489 2.87115 D10 -0.71420 0.00014 0.00000 0.00736 0.00739 -0.70681 D11 0.38273 -0.00081 0.00000 -0.01038 -0.01039 0.37234 D12 3.08546 -0.00100 0.00000 -0.00788 -0.00790 3.07756 D13 0.73551 0.00083 0.00000 0.00074 0.00075 0.73626 D14 -3.11408 -0.00110 0.00000 -0.00652 -0.00651 -3.12058 D15 -2.84457 0.00076 0.00000 0.00373 0.00373 -2.84084 D16 -0.41097 -0.00117 0.00000 -0.00353 -0.00353 -0.41449 Item Value Threshold Converged? Maximum Force 0.001841 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.017643 0.001800 NO RMS Displacement 0.007256 0.001200 NO Predicted change in Energy=-7.616366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011437 -0.011111 -0.019338 2 1 0 0.026319 -0.006744 1.068876 3 1 0 1.007582 0.008095 -0.452994 4 6 0 -1.022491 0.665821 -0.668292 5 1 0 -0.901264 0.883741 -1.727460 6 6 0 -2.341787 0.572557 -0.162146 7 1 0 -2.468124 0.644889 0.917420 8 1 0 -3.129622 1.097679 -0.704941 9 6 0 -0.495543 -1.932218 -0.209252 10 1 0 -0.342773 -1.991455 -1.283337 11 1 0 0.293008 -2.425196 0.354999 12 6 0 -1.805217 -1.975202 0.282118 13 1 0 -1.941912 -2.174119 1.343308 14 6 0 -2.837590 -1.275779 -0.391946 15 1 0 -2.852516 -1.321415 -1.477988 16 1 0 -3.840944 -1.317559 0.033594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088325 0.000000 3 H 1.086614 1.810852 0.000000 4 C 1.395846 2.137780 2.144797 0.000000 5 H 2.133416 3.077803 2.456565 1.088127 0.000000 6 C 2.428729 2.731105 3.409029 1.416130 2.149919 7 H 2.730581 2.582598 3.789996 2.145874 3.083422 8 H 3.400841 3.784989 4.285688 2.151243 2.461076 9 C 1.995934 2.369262 2.466497 2.690391 3.224778 10 H 2.375904 3.099712 2.551690 2.810945 2.962416 11 H 2.459110 2.535676 2.661648 3.511702 4.088030 12 C 2.692353 2.801489 3.519331 2.913922 3.609583 13 H 3.217295 2.940538 4.085128 3.599602 4.456801 14 C 3.139296 3.456360 4.054307 2.672221 3.193193 15 H 3.470848 4.062335 4.209342 2.820232 2.955053 16 H 4.068225 4.212573 5.049983 3.517118 4.072930 6 7 8 9 10 6 C 0.000000 7 H 1.089337 0.000000 8 H 1.091358 1.809600 0.000000 9 C 3.112031 3.435396 4.045288 0.000000 10 H 3.439082 4.038658 4.200454 1.086511 0.000000 11 H 4.024439 4.167204 5.024790 1.087758 1.810109 12 C 2.641278 2.776316 3.488686 1.399478 2.142349 13 H 3.157613 2.899152 4.038643 2.135637 3.080565 14 C 1.927426 2.353701 2.411752 2.439155 2.744245 15 H 2.362078 3.122834 2.554683 2.745559 2.604928 16 H 2.420397 2.552839 2.623888 3.410057 3.798111 11 12 13 14 15 11 H 0.000000 12 C 2.147174 0.000000 13 H 2.456555 1.088291 0.000000 14 C 3.417562 1.417515 2.149503 0.000000 15 H 3.804273 2.149940 3.084804 1.087102 0.000000 16 H 4.291820 2.153705 2.460766 1.090665 1.806069 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 -1.228991 0.956985 0.244975 2 1 0 -1.094199 1.079618 1.317935 3 1 0 -1.786994 1.774035 -0.204236 4 6 0 -1.399213 -0.334785 -0.255765 5 1 0 -1.788226 -0.441027 -1.266410 6 6 0 -0.610716 -1.391678 0.260641 7 1 0 -0.467295 -1.425640 1.339961 8 1 0 -0.754940 -2.385364 -0.166971 9 6 0 0.651553 1.406630 -0.250125 10 1 0 0.484725 1.458039 -1.322521 11 1 0 0.770529 2.387880 0.203981 12 6 0 1.389955 0.332754 0.259866 13 1 0 1.770324 0.416659 1.276064 14 6 0 1.196180 -0.970914 -0.261909 15 1 0 1.097362 -1.073765 -1.339614 16 1 0 1.776101 -1.784380 0.175716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5302374 4.0759934 2.4639328 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8729626411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.557111453 A.U. after 10 cycles Convg = 0.9899D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001839325 0.003975937 0.004429043 2 1 0.000260926 0.000020144 -0.000106013 3 1 0.001817747 0.000023325 -0.001059346 4 6 -0.001929923 -0.001256459 -0.000516828 5 1 -0.000094630 0.000354166 -0.001598309 6 6 -0.004168129 -0.002789773 -0.001265418 7 1 -0.000214595 0.000602629 -0.000161462 8 1 0.000382064 0.000204370 0.000773300 9 6 -0.002170361 -0.004645967 -0.000945331 10 1 -0.000060784 -0.000059818 -0.001098363 11 1 0.000635667 -0.000682877 0.000878419 12 6 0.000509337 -0.000493902 -0.002336243 13 1 -0.000342688 -0.000228452 0.001405134 14 6 0.002986933 0.005146659 0.003004620 15 1 0.000249981 -0.000297091 -0.001389231 16 1 0.000299130 0.000127107 -0.000013972 ------------------------------------------------------------------- Cartesian Forces: Max 0.005146659 RMS 0.001850262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003844338 RMS 0.001264473 Search for a local minimum. Step number 22 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 22 Trust test= 1.11D+00 RLast= 5.00D-02 DXMaxT set to 7.07D-02 Eigenvalues --- -5.80973 -1.22120 -0.02325 0.00000 0.00001 Eigenvalues --- 0.02012 0.02233 0.02262 0.02276 0.02375 Eigenvalues --- 0.02512 0.02770 0.02911 0.03079 0.03209 Eigenvalues --- 0.05242 0.06254 0.08866 0.12896 0.13987 Eigenvalues --- 0.14813 0.15092 0.15305 0.15526 0.15985 Eigenvalues --- 0.16439 0.16642 0.19138 0.23810 0.29109 Eigenvalues --- 0.31600 0.33010 0.33721 0.34362 0.36241 Eigenvalues --- 0.36501 0.36679 0.38295 0.39234 0.42134 Eigenvalues --- 0.45243 0.470981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.80974216D+00. Skip linear search -- no minimum in search direction. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.01976986 RMS(Int)= 0.00024135 Iteration 2 RMS(Cart)= 0.00031422 RMS(Int)= 0.00005887 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 -0.00126 0.00000 -0.00905 -0.00903 2.04761 R2 2.05340 0.00223 0.00000 0.00646 0.00655 2.05995 R3 2.63777 0.00384 0.00000 0.02622 0.02628 2.66404 R4 3.77177 0.00100 0.00000 -0.00170 -0.00149 3.77028 R5 4.48981 0.00056 0.00000 0.00227 0.00223 4.49204 R6 4.64704 0.00179 0.00000 -0.00349 -0.00349 4.64356 R7 4.47726 0.00213 0.00000 0.01756 0.01753 4.49478 R8 4.66100 -0.00023 0.00000 0.00986 0.00971 4.67072 R9 2.05626 0.00161 0.00000 0.01415 0.01415 2.07042 R10 2.67610 0.00129 0.00000 -0.00425 -0.00420 2.67189 R11 2.05855 -0.00040 0.00000 -0.00247 -0.00243 2.05612 R12 2.06237 -0.00133 0.00000 -0.00162 -0.00158 2.06079 R13 3.64231 -0.00204 0.00000 -0.01446 -0.01448 3.62783 R14 4.46368 -0.00154 0.00000 -0.00761 -0.00755 4.45613 R15 4.57389 -0.00261 0.00000 -0.00397 -0.00390 4.56998 R16 4.44785 0.00053 0.00000 0.00226 0.00219 4.45004 R17 4.55755 0.00122 0.00000 -0.00385 -0.00392 4.55363 R18 2.05321 0.00078 0.00000 0.00628 0.00630 2.05951 R19 2.05557 0.00013 0.00000 0.01135 0.01135 2.06691 R20 2.64463 -0.00113 0.00000 -0.00505 -0.00510 2.63953 R21 2.05657 0.00145 0.00000 0.01312 0.01312 2.06969 R22 2.67872 -0.00043 0.00000 -0.01682 -0.01687 2.66185 R23 2.05433 0.00232 0.00000 0.01439 0.01435 2.06867 R24 2.06106 0.00136 0.00000 -0.00208 -0.00212 2.05894 A1 1.96757 -0.00008 0.00000 0.00197 0.00193 1.96949 A2 2.06355 0.00156 0.00000 0.00977 0.00971 2.07326 A3 2.07708 -0.00060 0.00000 -0.00176 -0.00188 2.07520 A4 2.05686 -0.00077 0.00000 -0.01079 -0.01084 2.04601 A5 2.08514 0.00201 0.00000 0.03025 0.03035 2.11548 A6 2.05430 -0.00088 0.00000 -0.01580 -0.01585 2.03845 A7 2.04641 0.00021 0.00000 0.00381 0.00377 2.05018 A8 2.05225 0.00075 0.00000 -0.00333 -0.00337 2.04889 A9 1.95760 -0.00058 0.00000 -0.00149 -0.00149 1.95611 A10 1.96726 0.00023 0.00000 0.00499 0.00500 1.97226 A11 2.06804 0.00005 0.00000 0.00204 0.00202 2.07006 A12 2.07415 0.00055 0.00000 -0.00653 -0.00652 2.06762 A13 2.05502 0.00040 0.00000 -0.00706 -0.00702 2.04800 A14 2.09376 -0.00026 0.00000 0.01359 0.01352 2.10728 A15 2.05149 -0.00021 0.00000 -0.00602 -0.00600 2.04549 A16 2.05369 -0.00128 0.00000 -0.00867 -0.00867 2.04503 A17 2.05506 -0.00131 0.00000 -0.00402 -0.00401 2.05105 A18 1.95578 0.00042 0.00000 0.00460 0.00455 1.96034 D1 2.86779 0.00110 0.00000 0.00950 0.00945 2.87724 D2 -0.71915 0.00172 0.00000 0.01410 0.01412 -0.70502 D3 0.37092 -0.00032 0.00000 -0.00755 -0.00750 0.36342 D4 3.06717 0.00031 0.00000 -0.00294 -0.00282 3.06435 D5 0.74700 -0.00028 0.00000 -0.00323 -0.00319 0.74381 D6 -3.12060 0.00002 0.00000 -0.00520 -0.00526 -3.12585 D7 -2.83929 0.00038 0.00000 0.00261 0.00267 -2.83663 D8 -0.42370 0.00067 0.00000 0.00063 0.00059 -0.42311 D9 2.87115 0.00046 0.00000 0.00235 0.00233 2.87348 D10 -0.70681 0.00024 0.00000 0.00198 0.00195 -0.70486 D11 0.37234 -0.00099 0.00000 -0.00028 -0.00027 0.37207 D12 3.07756 -0.00120 0.00000 -0.00064 -0.00065 3.07691 D13 0.73626 0.00124 0.00000 0.00631 0.00625 0.74251 D14 -3.12058 -0.00164 0.00000 -0.00324 -0.00318 -3.12376 D15 -2.84084 0.00117 0.00000 0.00567 0.00561 -2.83523 D16 -0.41449 -0.00171 0.00000 -0.00387 -0.00382 -0.41832 Item Value Threshold Converged? Maximum Force 0.003844 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.063152 0.001800 NO RMS Displacement 0.019795 0.001200 NO Predicted change in Energy=-1.499192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029180 -0.013039 -0.003445 2 1 0 0.059738 -0.010434 1.079667 3 1 0 1.021133 0.010158 -0.454845 4 6 0 -1.031215 0.649779 -0.654314 5 1 0 -0.913015 0.854534 -1.724118 6 6 0 -2.354575 0.574006 -0.162273 7 1 0 -2.496184 0.663828 0.912780 8 1 0 -3.129124 1.098381 -0.722939 9 6 0 -0.496720 -1.925844 -0.216093 10 1 0 -0.337580 -1.975903 -1.293093 11 1 0 0.287510 -2.430147 0.355726 12 6 0 -1.805850 -1.967520 0.269131 13 1 0 -1.940515 -2.175189 1.336030 14 6 0 -2.839199 -1.270007 -0.386449 15 1 0 -2.857666 -1.315695 -1.480034 16 1 0 -3.837353 -1.324927 0.046889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083546 0.000000 3 H 1.090079 1.810920 0.000000 4 C 1.409751 2.152383 2.158944 0.000000 5 H 2.145025 3.091218 2.462714 1.095617 0.000000 6 C 2.460109 2.777209 3.434957 1.413905 2.143863 7 H 2.770394 2.648626 3.830040 2.145254 3.081562 8 H 3.424589 3.827232 4.298923 2.146433 2.443964 9 C 1.995147 2.378536 2.471636 2.666750 3.190289 10 H 2.377086 3.106593 2.548176 2.789870 2.920322 11 H 2.457265 2.535938 2.674007 3.499309 4.068924 12 C 2.694742 2.822689 3.525222 2.881505 3.568499 13 H 3.216953 2.958530 4.093206 3.573338 4.427130 14 C 3.155038 3.484230 4.067637 2.650687 3.164367 15 H 3.494440 4.094755 4.225397 2.807281 2.924233 16 H 4.083340 4.240500 5.063505 3.502223 4.054413 6 7 8 9 10 6 C 0.000000 7 H 1.088053 0.000000 8 H 1.090524 1.806938 0.000000 9 C 3.115087 3.461013 4.041334 0.000000 10 H 3.442246 4.061234 4.191541 1.089845 0.000000 11 H 4.034088 4.199041 5.028660 1.093762 1.820901 12 C 2.635633 2.795504 3.483534 1.396782 2.143928 13 H 3.158232 2.923684 4.045789 2.134432 3.085677 14 C 1.919765 2.354861 2.409677 2.438514 2.752888 15 H 2.358084 3.126457 2.544532 2.746615 2.611830 16 H 2.418331 2.550225 2.639441 3.404421 3.803647 11 12 13 14 15 11 H 0.000000 12 C 2.145618 0.000000 13 H 2.447467 1.095233 0.000000 14 C 3.416586 1.408588 2.143343 0.000000 15 H 3.808432 2.142608 3.083846 1.094695 0.000000 16 H 4.281517 2.142270 2.445981 1.089545 1.814211 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 1.518394 0.416494 -0.250356 2 1 0 1.460106 0.589206 -1.318460 3 1 0 2.348691 0.944313 0.218989 4 6 0 1.139105 -0.843596 0.255321 5 1 0 1.440296 -1.083442 1.281057 6 6 0 0.012538 -1.528889 -0.254923 7 1 0 -0.127370 -1.530912 -1.333941 8 1 0 -0.233301 -2.492740 0.192063 9 6 0 -0.048871 1.543926 0.252823 10 1 0 0.129307 1.525658 1.327849 11 1 0 0.216001 2.499794 -0.208127 12 6 0 -1.142855 0.839999 -0.255788 13 1 0 -1.458569 1.071545 -1.278649 14 6 0 -1.479266 -0.430995 0.249704 15 1 0 -1.436989 -0.564394 1.335418 16 1 0 -2.332444 -0.940656 -0.196885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4890574 4.1191071 2.4664240 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8554448551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556816913 A.U. after 15 cycles Convg = 0.6286D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008647919 0.006844274 -0.005735885 2 1 -0.000351950 0.000325552 0.003063653 3 1 -0.000835624 0.000258981 -0.000378323 4 6 0.009152698 0.000804104 -0.002482801 5 1 0.000331513 -0.000434882 0.003110985 6 6 -0.001352344 -0.003888967 0.000103561 7 1 -0.000276791 0.000043615 0.000956384 8 1 0.000179609 0.000074339 0.000256211 9 6 0.003556395 -0.006082123 -0.000987373 10 1 -0.000070503 -0.000276668 0.001219424 11 1 -0.001967200 0.000759335 -0.001962511 12 6 0.001915478 -0.005596390 0.008559867 13 1 0.000326220 0.000312039 -0.002705323 14 6 -0.000621490 0.005954436 -0.006019537 15 1 -0.000717123 0.000380286 0.003336068 16 1 -0.000620970 0.000522069 -0.000334401 ------------------------------------------------------------------- Cartesian Forces: Max 0.009152698 RMS 0.003368278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009274040 RMS 0.002407020 Search for a local minimum. Step number 23 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 Trust test=-1.96D-02 RLast= 7.07D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.70236. Iteration 1 RMS(Cart)= 0.01385623 RMS(Int)= 0.00011769 Iteration 2 RMS(Cart)= 0.00015754 RMS(Int)= 0.00001230 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04761 0.00358 0.00634 0.00000 0.00634 2.05394 R2 2.05995 0.00030 -0.00460 0.00000 -0.00462 2.05533 R3 2.66404 -0.00927 -0.01846 0.00000 -0.01847 2.64558 R4 3.77028 0.00346 0.00104 0.00000 0.00100 3.77128 R5 4.49204 0.00096 -0.00157 0.00000 -0.00156 4.49048 R6 4.64356 0.00358 0.00245 0.00000 0.00245 4.64601 R7 4.49478 -0.00095 -0.01231 0.00000 -0.01230 4.48248 R8 4.67072 -0.00146 -0.00682 0.00000 -0.00679 4.66392 R9 2.07042 -0.00308 -0.00994 0.00000 -0.00994 2.06048 R10 2.67189 0.00103 0.00295 0.00000 0.00294 2.67484 R11 2.05612 0.00178 0.00170 0.00000 0.00170 2.05782 R12 2.06079 -0.00082 0.00111 0.00000 0.00110 2.06189 R13 3.62783 0.00033 0.01017 0.00000 0.01017 3.63800 R14 4.45613 -0.00070 0.00530 0.00000 0.00529 4.46142 R15 4.56998 -0.00162 0.00274 0.00000 0.00273 4.57271 R16 4.45004 -0.00134 -0.00154 0.00000 -0.00153 4.44852 R17 4.55363 0.00094 0.00275 0.00000 0.00277 4.55640 R18 2.05951 -0.00173 -0.00442 0.00000 -0.00443 2.05508 R19 2.06691 -0.00495 -0.00797 0.00000 -0.00797 2.05894 R20 2.63953 0.00162 0.00358 0.00000 0.00359 2.64312 R21 2.06969 -0.00274 -0.00921 0.00000 -0.00921 2.06048 R22 2.66185 0.00691 0.01185 0.00000 0.01186 2.67371 R23 2.06867 -0.00291 -0.01008 0.00000 -0.01007 2.05860 R24 2.05894 0.00144 0.00149 0.00000 0.00149 2.06044 A1 1.96949 0.00096 -0.00135 0.00000 -0.00134 1.96815 A2 2.07326 -0.00080 -0.00682 0.00000 -0.00681 2.06645 A3 2.07520 -0.00155 0.00132 0.00000 0.00135 2.07655 A4 2.04601 0.00168 0.00761 0.00000 0.00763 2.05364 A5 2.11548 -0.00551 -0.02131 0.00000 -0.02134 2.09415 A6 2.03845 0.00324 0.01113 0.00000 0.01114 2.04959 A7 2.05018 -0.00062 -0.00265 0.00000 -0.00264 2.04754 A8 2.04889 0.00053 0.00236 0.00000 0.00237 2.05126 A9 1.95611 -0.00016 0.00104 0.00000 0.00104 1.95715 A10 1.97226 -0.00068 -0.00351 0.00000 -0.00351 1.96875 A11 2.07006 0.00018 -0.00142 0.00000 -0.00142 2.06864 A12 2.06762 0.00216 0.00458 0.00000 0.00458 2.07220 A13 2.04800 0.00181 0.00493 0.00000 0.00493 2.05293 A14 2.10728 -0.00380 -0.00950 0.00000 -0.00948 2.09780 A15 2.04549 0.00153 0.00421 0.00000 0.00420 2.04970 A16 2.04503 0.00047 0.00609 0.00000 0.00609 2.05111 A17 2.05105 -0.00014 0.00282 0.00000 0.00282 2.05387 A18 1.96034 -0.00091 -0.00320 0.00000 -0.00319 1.95715 D1 2.87724 -0.00065 -0.00663 0.00000 -0.00662 2.87061 D2 -0.70502 -0.00124 -0.00992 0.00000 -0.00992 -0.71495 D3 0.36342 0.00136 0.00527 0.00000 0.00526 0.36868 D4 3.06435 0.00078 0.00198 0.00000 0.00196 3.06631 D5 0.74381 0.00132 0.00224 0.00000 0.00223 0.74604 D6 -3.12585 0.00092 0.00369 0.00000 0.00370 -3.12215 D7 -2.83663 0.00038 -0.00187 0.00000 -0.00188 -2.83851 D8 -0.42311 -0.00002 -0.00042 0.00000 -0.00041 -0.42352 D9 2.87348 0.00091 -0.00164 0.00000 -0.00164 2.87184 D10 -0.70486 0.00018 -0.00137 0.00000 -0.00136 -0.70622 D11 0.37207 -0.00156 0.00019 0.00000 0.00019 0.37225 D12 3.07691 -0.00230 0.00046 0.00000 0.00046 3.07737 D13 0.74251 0.00079 -0.00439 0.00000 -0.00438 0.73813 D14 -3.12376 -0.00035 0.00223 0.00000 0.00222 -3.12154 D15 -2.83523 0.00013 -0.00394 0.00000 -0.00393 -2.83915 D16 -0.41832 -0.00102 0.00269 0.00000 0.00268 -0.41564 Item Value Threshold Converged? Maximum Force 0.009274 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.044448 0.001800 NO RMS Displacement 0.013890 0.001200 NO Predicted change in Energy=-5.206678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016712 -0.011689 -0.014559 2 1 0 0.036217 -0.007833 1.072160 3 1 0 1.011653 0.008719 -0.453451 4 6 0 -1.025089 0.661034 -0.664201 5 1 0 -0.904764 0.874999 -1.726565 6 6 0 -2.345610 0.573021 -0.162189 7 1 0 -2.476496 0.650593 0.916080 8 1 0 -3.129531 1.097927 -0.710325 9 6 0 -0.495861 -1.930355 -0.211317 10 1 0 -0.341205 -1.986841 -1.286282 11 1 0 0.291421 -2.426713 0.355186 12 6 0 -1.805379 -1.972946 0.278228 13 1 0 -1.941462 -2.174473 1.341124 14 6 0 -2.838072 -1.274043 -0.390293 15 1 0 -2.854076 -1.319683 -1.478585 16 1 0 -3.839892 -1.319732 0.037611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086900 0.000000 3 H 1.087635 1.810867 0.000000 4 C 1.399979 2.142125 2.149011 0.000000 5 H 2.136890 3.081834 2.458438 1.090356 0.000000 6 C 2.438082 2.744833 3.416794 1.415464 2.148138 7 H 2.742407 2.602233 3.801947 2.145688 3.082900 8 H 3.407958 3.797620 4.289727 2.149809 2.456018 9 C 1.995676 2.372026 2.468043 2.683371 3.214528 10 H 2.376260 3.101800 2.550704 2.804625 2.949844 11 H 2.458560 2.535776 2.665325 3.508066 4.082383 12 C 2.693004 2.807752 3.521082 2.904285 3.597373 13 H 3.217135 2.945825 4.087507 3.591819 4.448004 14 C 3.143963 3.464620 4.058306 2.665793 3.184601 15 H 3.477880 4.071983 4.214192 2.816320 2.945835 16 H 4.072726 4.220852 5.054049 3.512704 4.067449 6 7 8 9 10 6 C 0.000000 7 H 1.088951 0.000000 8 H 1.091105 1.808799 0.000000 9 C 3.113017 3.443143 4.044220 0.000000 10 H 3.440075 4.045482 4.197889 1.087502 0.000000 11 H 4.027408 4.176815 5.026063 1.089546 1.813318 12 C 2.639652 2.782123 3.487244 1.398680 2.142823 13 H 3.157849 2.906531 4.040860 2.135282 3.082092 14 C 1.925148 2.354054 2.411142 2.439002 2.746857 15 H 2.360882 3.123936 2.551654 2.745919 2.607029 16 H 2.419775 2.552006 2.628516 3.408426 3.799807 11 12 13 14 15 11 H 0.000000 12 C 2.146718 0.000000 13 H 2.453867 1.090357 0.000000 14 C 3.417325 1.414864 2.147670 0.000000 15 H 3.805573 2.147769 3.084524 1.089367 0.000000 16 H 4.288823 2.150308 2.456371 1.090336 1.808503 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 1.303341 0.862024 -0.246651 2 1 0 1.183075 0.998636 -1.318204 3 1 0 1.924404 1.630185 0.208497 4 6 0 1.362023 -0.443398 0.255713 5 1 0 1.736088 -0.578830 1.270904 6 6 0 0.497461 -1.438987 -0.258943 7 1 0 0.355846 -1.468529 -1.338242 8 1 0 0.564356 -2.438091 0.174447 9 6 0 -0.536872 1.452559 0.250950 10 1 0 -0.365148 1.490845 1.324125 11 1 0 -0.580652 2.441064 -0.205177 12 6 0 -1.356381 0.440117 -0.258632 13 1 0 -1.728972 0.555744 -1.276810 14 6 0 -1.268756 -0.874031 0.258257 15 1 0 -1.180795 -0.985264 1.338354 16 1 0 -1.913099 -1.635461 -0.182060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176816 4.0888847 2.4646802 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8655829732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.557187585 A.U. after 15 cycles Convg = 0.2603D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001350553 0.004739349 0.001375034 2 1 0.000057568 0.000112136 0.000830204 3 1 0.001021723 0.000098132 -0.000863951 4 6 0.001465655 -0.000563183 -0.001051556 5 1 0.000017040 0.000107544 -0.000179858 6 6 -0.003321974 -0.003192935 -0.000840360 7 1 -0.000227619 0.000406850 0.000177980 8 1 0.000325347 0.000147116 0.000621589 9 6 -0.000445928 -0.005008062 -0.000970315 10 1 -0.000050914 -0.000098474 -0.000400789 11 1 -0.000163196 -0.000252582 0.000023035 12 6 0.000868670 -0.002120031 0.000918411 13 1 -0.000130479 -0.000067662 0.000169525 14 6 0.001940329 0.005533986 0.000261407 15 1 -0.000039049 -0.000090076 0.000043302 16 1 0.000033381 0.000247892 -0.000113658 ------------------------------------------------------------------- Cartesian Forces: Max 0.005533986 RMS 0.001595365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002327946 RMS 0.000961065 Search for a local minimum. Step number 24 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 24 Eigenvalues --- -0.56822 -0.00159 0.00000 0.00002 0.01855 Eigenvalues --- 0.02187 0.02244 0.02301 0.02390 0.02480 Eigenvalues --- 0.02720 0.02921 0.03055 0.03268 0.04942 Eigenvalues --- 0.05874 0.10008 0.13440 0.13825 0.14677 Eigenvalues --- 0.14891 0.15314 0.15384 0.15560 0.15984 Eigenvalues --- 0.16482 0.18968 0.21942 0.28791 0.31116 Eigenvalues --- 0.33064 0.33216 0.33798 0.34252 0.36500 Eigenvalues --- 0.36643 0.37385 0.38438 0.40458 0.42764 Eigenvalues --- 0.47096 0.482671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.68250510D-01. Quartic linear search produced a step of 0.03499. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.01328204 RMS(Int)= 0.00010890 Iteration 2 RMS(Cart)= 0.00014422 RMS(Int)= 0.00002648 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05394 0.00018 -0.00009 -0.00678 -0.00690 2.04705 R2 2.05533 0.00167 0.00007 0.00552 0.00557 2.06091 R3 2.64558 -0.00012 0.00027 0.01952 0.01978 2.66536 R4 3.77128 0.00175 -0.00002 0.00575 0.00573 3.77701 R5 4.49048 0.00064 0.00002 -0.00272 -0.00275 4.48773 R6 4.64601 0.00233 -0.00004 0.00909 0.00904 4.65504 R7 4.48248 0.00119 0.00018 0.00415 0.00438 4.48686 R8 4.66392 -0.00063 0.00010 -0.00598 -0.00586 4.65807 R9 2.06048 0.00021 0.00015 -0.00724 -0.00709 2.05338 R10 2.67484 0.00122 -0.00004 0.01008 0.01002 2.68486 R11 2.05782 0.00026 -0.00003 -0.00446 -0.00446 2.05336 R12 2.06189 -0.00116 -0.00002 -0.00702 -0.00704 2.05485 R13 3.63800 -0.00135 -0.00015 -0.00285 -0.00292 3.63508 R14 4.46142 -0.00129 -0.00008 -0.00901 -0.00907 4.45235 R15 4.57271 -0.00232 -0.00004 -0.01119 -0.01129 4.56143 R16 4.44852 -0.00007 0.00002 -0.00199 -0.00201 4.44651 R17 4.55640 0.00110 -0.00004 0.00618 0.00614 4.56254 R18 2.05508 0.00003 0.00007 -0.00036 -0.00027 2.05481 R19 2.05894 -0.00140 0.00012 -0.00247 -0.00234 2.05661 R20 2.64312 -0.00031 -0.00005 0.00156 0.00152 2.64465 R21 2.06048 0.00020 0.00014 -0.00792 -0.00778 2.05270 R22 2.67371 0.00177 -0.00018 0.00220 0.00204 2.67575 R23 2.05860 0.00072 0.00015 0.00781 0.00795 2.06656 R24 2.06044 0.00138 -0.00002 0.00136 0.00137 2.06181 A1 1.96815 0.00026 0.00002 -0.00869 -0.00868 1.95947 A2 2.06645 0.00080 0.00010 0.00785 0.00798 2.07443 A3 2.07655 -0.00092 -0.00002 0.00210 0.00209 2.07863 A4 2.05364 0.00001 -0.00011 0.00612 0.00601 2.05965 A5 2.09415 -0.00031 0.00032 -0.01143 -0.01114 2.08301 A6 2.04959 0.00036 -0.00016 0.00586 0.00572 2.05531 A7 2.04754 -0.00005 0.00004 0.00081 0.00083 2.04836 A8 2.05126 0.00068 -0.00003 0.00697 0.00693 2.05819 A9 1.95715 -0.00044 -0.00002 -0.00587 -0.00588 1.95127 A10 1.96875 -0.00004 0.00005 -0.00384 -0.00379 1.96496 A11 2.06864 0.00010 0.00002 -0.00061 -0.00062 2.06803 A12 2.07220 0.00102 -0.00007 0.00651 0.00643 2.07864 A13 2.05293 0.00083 -0.00007 0.00938 0.00931 2.06224 A14 2.09780 -0.00136 0.00014 -0.01698 -0.01680 2.08100 A15 2.04970 0.00033 -0.00006 0.00723 0.00715 2.05685 A16 2.05111 -0.00077 -0.00009 -0.00311 -0.00320 2.04791 A17 2.05387 -0.00098 -0.00004 0.00080 0.00071 2.05458 A18 1.95715 0.00004 0.00005 -0.00562 -0.00559 1.95155 D1 2.87061 0.00056 0.00010 0.00134 0.00148 2.87209 D2 -0.71495 0.00079 0.00015 0.00427 0.00445 -0.71049 D3 0.36868 0.00023 -0.00008 0.00234 0.00225 0.37093 D4 3.06631 0.00045 -0.00003 0.00527 0.00522 3.07153 D5 0.74604 0.00023 -0.00003 -0.00273 -0.00273 0.74331 D6 -3.12215 0.00030 -0.00005 -0.00250 -0.00255 -3.12470 D7 -2.83851 0.00037 0.00003 0.00027 0.00033 -2.83819 D8 -0.42352 0.00044 0.00001 0.00050 0.00050 -0.42302 D9 2.87184 0.00060 0.00002 0.00082 0.00080 2.87264 D10 -0.70622 0.00019 0.00002 0.00187 0.00186 -0.70437 D11 0.37225 -0.00115 0.00000 -0.00120 -0.00119 0.37106 D12 3.07737 -0.00156 -0.00001 -0.00014 -0.00013 3.07724 D13 0.73813 0.00114 0.00007 0.00270 0.00274 0.74086 D14 -3.12154 -0.00124 -0.00003 -0.01059 -0.01066 -3.13220 D15 -2.83915 0.00085 0.00006 0.00429 0.00434 -2.83481 D16 -0.41564 -0.00153 -0.00004 -0.00900 -0.00905 -0.42469 Item Value Threshold Converged? Maximum Force 0.002328 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.038925 0.001800 NO RMS Displacement 0.013256 0.001200 NO Predicted change in Energy=-9.299514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011367 -0.013426 -0.011082 2 1 0 0.031131 -0.008478 1.071977 3 1 0 1.012800 -0.001247 -0.442774 4 6 0 -1.030465 0.666160 -0.675991 5 1 0 -0.909163 0.874571 -1.735500 6 6 0 -2.353611 0.582656 -0.165221 7 1 0 -2.479664 0.664974 0.910891 8 1 0 -3.141603 1.102355 -0.705019 9 6 0 -0.496085 -1.936415 -0.209671 10 1 0 -0.350130 -1.984025 -1.286136 11 1 0 0.298817 -2.434282 0.342305 12 6 0 -1.802755 -1.981623 0.289462 13 1 0 -1.940739 -2.189766 1.346607 14 6 0 -2.825014 -1.269482 -0.383396 15 1 0 -2.833478 -1.315442 -1.475972 16 1 0 -3.832841 -1.314544 0.032142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083251 0.000000 3 H 1.090584 1.805048 0.000000 4 C 1.410445 2.153489 2.162119 0.000000 5 H 2.146982 3.089636 2.476316 1.086604 0.000000 6 C 2.443808 2.750835 3.427930 1.420765 2.153467 7 H 2.741441 2.604530 3.804415 2.149040 3.084443 8 H 3.415807 3.802355 4.306481 2.155925 2.469324 9 C 1.998708 2.374346 2.464944 2.697483 3.224970 10 H 2.374806 3.099813 2.549558 2.803322 2.947205 11 H 2.463342 2.547274 2.654389 3.523728 4.089621 12 C 2.693542 2.805133 3.519291 2.922206 3.613422 13 H 3.223430 2.953254 4.088386 3.616050 4.466956 14 C 3.124317 3.444678 4.042371 2.655697 3.177362 15 H 3.454605 4.050455 4.193860 2.795992 2.926858 16 H 4.058660 4.209198 5.042870 3.503991 4.057668 6 7 8 9 10 6 C 0.000000 7 H 1.086592 0.000000 8 H 1.087382 1.800175 0.000000 9 C 3.130192 3.457958 4.059342 0.000000 10 H 3.443580 4.047103 4.201876 1.087358 0.000000 11 H 4.049059 4.201028 5.043925 1.088310 1.809885 12 C 2.661899 2.801581 3.506056 1.399487 2.143044 13 H 3.184716 2.937658 4.060703 2.138507 3.082808 14 C 1.923600 2.352991 2.414391 2.428763 2.729572 15 H 2.356081 3.121594 2.556375 2.729933 2.578771 16 H 2.413802 2.553778 2.619660 3.402814 3.783562 11 12 13 14 15 11 H 0.000000 12 C 2.150418 0.000000 13 H 2.466581 1.086241 0.000000 14 C 3.411996 1.415943 2.149832 0.000000 15 H 3.790674 2.150104 3.086807 1.093575 0.000000 16 H 4.291924 2.152315 2.464525 1.091063 1.809181 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 0.885120 1.279935 -0.254875 2 1 0 0.719781 1.360137 -1.322425 3 1 0 1.170369 2.233026 0.191918 4 6 0 1.436011 0.088401 0.260994 5 1 0 1.832356 0.105572 1.272589 6 6 0 1.003607 -1.160995 -0.259208 7 1 0 0.884389 -1.239149 -1.336409 8 1 0 1.431705 -2.065442 0.166360 9 6 0 -1.043433 1.150812 0.253893 10 1 0 -0.886583 1.241587 1.326043 11 1 0 -1.450998 2.058416 -0.187201 12 6 0 -1.433626 -0.090668 -0.260928 13 1 0 -1.832731 -0.124354 -1.270631 14 6 0 -0.846028 -1.269912 0.257731 15 1 0 -0.716462 -1.331519 1.341854 16 1 0 -1.161738 -2.223706 -0.167737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5159260 4.0682770 2.4590829 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5751759960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.557067387 A.U. after 15 cycles Convg = 0.5099D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003858896 0.007844935 -0.006523074 2 1 -0.001081517 0.000630397 0.003109795 3 1 -0.000980036 0.000575003 -0.000834203 4 6 0.003941364 -0.004989357 0.008977209 5 1 0.000457087 0.000250362 -0.002230143 6 6 0.002842847 -0.006009261 -0.001913836 7 1 0.000198065 0.000418014 0.001803892 8 1 -0.001149144 0.000927708 -0.001509442 9 6 -0.000557921 -0.004029069 -0.000776781 10 1 -0.000318653 -0.000248783 -0.000420532 11 1 0.000341024 -0.000564903 0.000923179 12 6 0.001699167 0.001082078 -0.003645109 13 1 -0.000264258 -0.000362742 0.002642490 14 6 -0.001610738 0.004771859 -0.002370030 15 1 0.000018207 -0.000315424 0.002855573 16 1 0.000323402 0.000019182 -0.000088986 ------------------------------------------------------------------- Cartesian Forces: Max 0.008977209 RMS 0.002875581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009959130 RMS 0.001812318 Search for a local minimum. Step number 25 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 25 24 Trust test=-1.29D-01 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.67839. Iteration 1 RMS(Cart)= 0.00897087 RMS(Int)= 0.00004872 Iteration 2 RMS(Cart)= 0.00006715 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04705 0.00275 0.00468 0.00000 0.00468 2.05173 R2 2.06091 -0.00100 -0.00378 0.00000 -0.00378 2.05713 R3 2.66536 -0.00996 -0.01342 0.00000 -0.01341 2.65194 R4 3.77701 0.00058 -0.00389 0.00000 -0.00389 3.77312 R5 4.48773 0.00154 0.00186 0.00000 0.00187 4.48961 R6 4.65504 0.00095 -0.00613 0.00000 -0.00613 4.64892 R7 4.48686 0.00061 -0.00297 0.00000 -0.00298 4.48388 R8 4.65807 0.00074 0.00397 0.00000 0.00397 4.66204 R9 2.05338 0.00228 0.00481 0.00000 0.00481 2.05819 R10 2.68486 -0.00268 -0.00680 0.00000 -0.00679 2.67806 R11 2.05336 0.00203 0.00302 0.00000 0.00302 2.05638 R12 2.05485 0.00305 0.00477 0.00000 0.00477 2.05963 R13 3.63508 -0.00268 0.00198 0.00000 0.00197 3.63704 R14 4.45235 0.00029 0.00615 0.00000 0.00615 4.45850 R15 4.56143 0.00006 0.00766 0.00000 0.00767 4.56909 R16 4.44651 -0.00038 0.00136 0.00000 0.00137 4.44788 R17 4.56254 -0.00164 -0.00416 0.00000 -0.00416 4.55837 R18 2.05481 -0.00046 0.00018 0.00000 0.00018 2.05499 R19 2.05661 0.00039 0.00158 0.00000 0.00158 2.05819 R20 2.64465 -0.00003 -0.00103 0.00000 -0.00104 2.64361 R21 2.05270 0.00268 0.00528 0.00000 0.00528 2.05797 R22 2.67575 0.00124 -0.00138 0.00000 -0.00139 2.67436 R23 2.06656 -0.00302 -0.00539 0.00000 -0.00539 2.06116 R24 2.06181 -0.00036 -0.00093 0.00000 -0.00094 2.06087 A1 1.95947 0.00163 0.00589 0.00000 0.00589 1.96536 A2 2.07443 -0.00092 -0.00541 0.00000 -0.00542 2.06901 A3 2.07863 -0.00082 -0.00141 0.00000 -0.00142 2.07722 A4 2.05965 -0.00090 -0.00408 0.00000 -0.00408 2.05557 A5 2.08301 0.00154 0.00756 0.00000 0.00756 2.09057 A6 2.05531 -0.00051 -0.00388 0.00000 -0.00388 2.05143 A7 2.04836 -0.00059 -0.00056 0.00000 -0.00055 2.04781 A8 2.05819 -0.00162 -0.00470 0.00000 -0.00470 2.05349 A9 1.95127 0.00073 0.00399 0.00000 0.00399 1.95526 A10 1.96496 0.00048 0.00257 0.00000 0.00257 1.96753 A11 2.06803 0.00042 0.00042 0.00000 0.00042 2.06845 A12 2.07864 -0.00020 -0.00436 0.00000 -0.00436 2.07428 A13 2.06224 -0.00112 -0.00631 0.00000 -0.00631 2.05592 A14 2.08100 0.00221 0.01140 0.00000 0.01139 2.09238 A15 2.05685 -0.00096 -0.00485 0.00000 -0.00485 2.05200 A16 2.04791 -0.00024 0.00217 0.00000 0.00217 2.05008 A17 2.05458 0.00006 -0.00048 0.00000 -0.00047 2.05411 A18 1.95155 0.00009 0.00379 0.00000 0.00380 1.95535 D1 2.87209 0.00005 -0.00100 0.00000 -0.00101 2.87108 D2 -0.71049 0.00023 -0.00302 0.00000 -0.00303 -0.71352 D3 0.37093 -0.00034 -0.00153 0.00000 -0.00152 0.36941 D4 3.07153 -0.00016 -0.00354 0.00000 -0.00354 3.06799 D5 0.74331 0.00065 0.00185 0.00000 0.00185 0.74516 D6 -3.12470 -0.00109 0.00173 0.00000 0.00173 -3.12297 D7 -2.83819 0.00074 -0.00022 0.00000 -0.00023 -2.83841 D8 -0.42302 -0.00101 -0.00034 0.00000 -0.00034 -0.42336 D9 2.87264 0.00075 -0.00054 0.00000 -0.00053 2.87211 D10 -0.70437 0.00083 -0.00126 0.00000 -0.00125 -0.70562 D11 0.37106 -0.00058 0.00081 0.00000 0.00081 0.37187 D12 3.07724 -0.00050 0.00009 0.00000 0.00009 3.07733 D13 0.74086 0.00013 -0.00186 0.00000 -0.00185 0.73901 D14 -3.13220 0.00004 0.00723 0.00000 0.00724 -3.12496 D15 -2.83481 0.00016 -0.00294 0.00000 -0.00294 -2.83776 D16 -0.42469 0.00008 0.00614 0.00000 0.00615 -0.41855 Item Value Threshold Converged? Maximum Force 0.009959 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.026385 0.001800 NO RMS Displacement 0.008987 0.001200 NO Predicted change in Energy=-3.364135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014995 -0.012260 -0.013454 2 1 0 0.034593 -0.008052 1.072091 3 1 0 1.012033 0.005492 -0.450052 4 6 0 -1.026830 0.662706 -0.667979 5 1 0 -0.906191 0.874889 -1.729427 6 6 0 -2.348205 0.576146 -0.163153 7 1 0 -2.477541 0.655237 0.914424 8 1 0 -3.133444 1.099379 -0.708613 9 6 0 -0.495919 -1.932325 -0.210778 10 1 0 -0.344056 -1.985969 -1.286236 11 1 0 0.293834 -2.429173 0.351070 12 6 0 -1.804528 -1.975738 0.281854 13 1 0 -1.941224 -2.179386 1.342908 14 6 0 -2.833871 -1.272576 -0.388094 15 1 0 -2.847441 -1.318323 -1.477771 16 1 0 -3.837641 -1.318065 0.035831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085730 0.000000 3 H 1.088585 1.809002 0.000000 4 C 1.403347 2.145782 2.153227 0.000000 5 H 2.140136 3.084341 2.464191 1.089150 0.000000 6 C 2.439948 2.746787 3.420403 1.417170 2.149852 7 H 2.742124 2.603003 3.802774 2.146769 3.083396 8 H 3.410521 3.799179 4.295163 2.151779 2.460307 9 C 1.996652 2.372766 2.467044 2.687952 3.217929 10 H 2.375798 3.101167 2.550313 2.804265 2.949054 11 H 2.460101 2.539469 2.661803 3.513165 4.084771 12 C 2.693161 2.806889 3.520508 2.910049 3.602546 13 H 3.219153 2.948201 4.087802 3.599621 4.454114 14 C 3.137641 3.458214 4.053181 2.662527 3.182253 15 H 3.470383 4.065061 4.207639 2.809779 2.939721 16 H 4.068213 4.217127 5.050467 3.509908 4.064305 6 7 8 9 10 6 C 0.000000 7 H 1.088189 0.000000 8 H 1.089908 1.806023 0.000000 9 C 3.118598 3.447953 4.049149 0.000000 10 H 3.441273 4.046064 4.199251 1.087452 0.000000 11 H 4.034444 4.184670 5.031882 1.089147 1.812210 12 C 2.646834 2.788390 3.493335 1.398938 2.142894 13 H 3.166515 2.916560 4.047275 2.136325 3.082330 14 C 1.924641 2.353717 2.412187 2.435720 2.741309 15 H 2.359336 3.123197 2.553172 2.740789 2.597956 16 H 2.417861 2.552590 2.625667 3.406646 3.794614 11 12 13 14 15 11 H 0.000000 12 C 2.147910 0.000000 13 H 2.457971 1.089033 0.000000 14 C 3.415643 1.415209 2.148370 0.000000 15 H 3.800822 2.148521 3.085270 1.090721 0.000000 16 H 4.289874 2.150956 2.459009 1.090566 1.808725 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 1.186112 1.014128 -0.249275 2 1 0 1.048956 1.134626 -1.319545 3 1 0 1.707312 1.855926 0.203210 4 6 0 1.407688 -0.275663 0.257406 5 1 0 1.795456 -0.362936 1.271441 6 6 0 0.671390 -1.370890 -0.259039 7 1 0 0.535009 -1.417071 -1.337660 8 1 0 0.858401 -2.354393 0.171831 9 6 0 -0.712279 1.376848 0.251888 10 1 0 -0.543632 1.432266 1.324753 11 1 0 -0.876207 2.354445 -0.199414 12 6 0 -1.403051 0.273014 -0.259396 13 1 0 -1.790391 0.342160 -1.274866 14 6 0 -1.148848 -1.019419 0.258111 15 1 0 -1.045151 -1.116780 1.339517 16 1 0 -1.695828 -1.856346 -0.177436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5162627 4.0829066 2.4628652 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7708755565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.557205086 A.U. after 15 cycles Convg = 0.9897D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002245848 0.005887561 -0.001204459 2 1 -0.000271599 0.000308709 0.001563451 3 1 0.000378714 0.000245866 -0.000849636 4 6 0.002258493 -0.002237052 0.002188951 5 1 0.000156743 0.000156387 -0.000825479 6 6 -0.001341341 -0.004037864 -0.001228804 7 1 -0.000091692 0.000421766 0.000695188 8 1 -0.000145184 0.000417249 -0.000068138 9 6 -0.000457078 -0.004784853 -0.000908618 10 1 -0.000153518 -0.000147321 -0.000406193 11 1 0.000004849 -0.000361103 0.000322772 12 6 0.001157775 -0.000942455 -0.000527214 13 1 -0.000168557 -0.000165130 0.000951322 14 6 0.000839659 0.005240571 -0.000546681 15 1 -0.000039374 -0.000177101 0.000949736 16 1 0.000117957 0.000174769 -0.000106200 ------------------------------------------------------------------- Cartesian Forces: Max 0.005887561 RMS 0.001696238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003384537 RMS 0.000866105 Search for a local minimum. Step number 26 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 25 24 26 Eigenvalues --- -0.04917 -0.00056 0.00002 0.00005 0.00877 Eigenvalues --- 0.02206 0.02232 0.02263 0.02302 0.02471 Eigenvalues --- 0.02644 0.02851 0.02929 0.03085 0.04583 Eigenvalues --- 0.06269 0.10225 0.11440 0.13690 0.14570 Eigenvalues --- 0.14726 0.15290 0.15367 0.15985 0.16157 Eigenvalues --- 0.16921 0.19304 0.20671 0.24274 0.29569 Eigenvalues --- 0.33036 0.33696 0.33927 0.35187 0.36503 Eigenvalues --- 0.36712 0.37424 0.37668 0.39505 0.42548 Eigenvalues --- 0.45834 0.485831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.97686475D-02. Quartic linear search produced a step of 0.12051. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.00946647 RMS(Int)= 0.00005147 Iteration 2 RMS(Cart)= 0.00004945 RMS(Int)= 0.00002127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05173 0.00098 -0.00027 0.00231 0.00204 2.05377 R2 2.05713 0.00082 0.00022 -0.00091 -0.00070 2.05643 R3 2.65194 -0.00338 0.00077 -0.00873 -0.00797 2.64397 R4 3.77312 0.00134 0.00022 0.01084 0.01107 3.78420 R5 4.48961 0.00095 -0.00011 0.00699 0.00688 4.49649 R6 4.64892 0.00190 0.00035 0.01777 0.01811 4.66703 R7 4.48388 0.00106 0.00017 0.01078 0.01095 4.49483 R8 4.66204 -0.00022 -0.00023 0.00232 0.00209 4.66413 R9 2.05819 0.00085 -0.00027 0.00089 0.00062 2.05881 R10 2.67806 -0.00008 0.00039 -0.00109 -0.00071 2.67736 R11 2.05638 0.00082 -0.00017 0.00117 0.00100 2.05738 R12 2.05963 0.00018 -0.00027 -0.00071 -0.00099 2.05864 R13 3.63704 -0.00181 -0.00012 -0.02096 -0.02107 3.61598 R14 4.45850 -0.00078 -0.00035 -0.01057 -0.01093 4.44757 R15 4.56909 -0.00158 -0.00044 -0.01559 -0.01604 4.55306 R16 4.44788 -0.00015 -0.00008 -0.00577 -0.00585 4.44204 R17 4.55837 0.00024 0.00024 -0.00072 -0.00048 4.55789 R18 2.05499 -0.00013 -0.00001 -0.00137 -0.00138 2.05361 R19 2.05819 -0.00082 -0.00009 -0.00291 -0.00299 2.05520 R20 2.64361 -0.00023 0.00006 -0.00251 -0.00245 2.64116 R21 2.05797 0.00097 -0.00030 0.00118 0.00088 2.05886 R22 2.67436 0.00158 0.00008 0.00349 0.00357 2.67793 R23 2.06116 -0.00047 0.00031 -0.00167 -0.00135 2.05981 R24 2.06087 0.00084 0.00005 -0.00037 -0.00032 2.06056 A1 1.96536 0.00067 -0.00034 0.00371 0.00337 1.96873 A2 2.06901 0.00029 0.00031 0.00083 0.00114 2.07015 A3 2.07722 -0.00090 0.00008 -0.00414 -0.00405 2.07316 A4 2.05557 -0.00034 0.00023 -0.00067 -0.00043 2.05514 A5 2.09057 0.00042 -0.00043 0.00335 0.00291 2.09348 A6 2.05143 0.00003 0.00022 -0.00120 -0.00098 2.05044 A7 2.04781 -0.00021 0.00003 -0.00168 -0.00166 2.04615 A8 2.05349 -0.00007 0.00027 -0.00405 -0.00379 2.04969 A9 1.95526 -0.00007 -0.00023 -0.00111 -0.00136 1.95390 A10 1.96753 0.00013 -0.00015 0.00282 0.00265 1.97017 A11 2.06845 0.00019 -0.00002 0.00282 0.00278 2.07123 A12 2.07428 0.00064 0.00025 0.00084 0.00106 2.07534 A13 2.05592 0.00018 0.00036 -0.00150 -0.00115 2.05477 A14 2.09238 -0.00014 -0.00065 0.00202 0.00137 2.09375 A15 2.05200 -0.00011 0.00028 -0.00052 -0.00024 2.05176 A16 2.05008 -0.00059 -0.00012 -0.00513 -0.00533 2.04476 A17 2.05411 -0.00066 0.00003 -0.00613 -0.00618 2.04793 A18 1.95535 0.00004 -0.00022 -0.00256 -0.00287 1.95248 D1 2.87108 0.00038 0.00006 0.00423 0.00429 2.87537 D2 -0.71352 0.00066 0.00017 0.00751 0.00768 -0.70584 D3 0.36941 0.00003 0.00009 0.00225 0.00233 0.37174 D4 3.06799 0.00031 0.00020 0.00552 0.00572 3.07371 D5 0.74516 0.00032 -0.00011 0.00418 0.00406 0.74922 D6 -3.12297 -0.00018 -0.00010 -0.00563 -0.00572 -3.12869 D7 -2.83841 0.00051 0.00001 0.00758 0.00758 -2.83083 D8 -0.42336 0.00000 0.00002 -0.00223 -0.00220 -0.42556 D9 2.87211 0.00065 0.00003 0.00437 0.00440 2.87651 D10 -0.70562 0.00044 0.00007 0.00421 0.00429 -0.70133 D11 0.37187 -0.00099 -0.00005 -0.00730 -0.00734 0.36453 D12 3.07733 -0.00119 -0.00001 -0.00746 -0.00746 3.06986 D13 0.73901 0.00079 0.00011 0.00817 0.00826 0.74727 D14 -3.12496 -0.00087 -0.00041 -0.01197 -0.01236 -3.13732 D15 -2.83776 0.00066 0.00017 0.00777 0.00792 -2.82984 D16 -0.41855 -0.00100 -0.00035 -0.01237 -0.01270 -0.43124 Item Value Threshold Converged? Maximum Force 0.003385 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.022946 0.001800 NO RMS Displacement 0.009481 0.001200 NO Predicted change in Energy=-3.289022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006550 -0.013209 -0.011128 2 1 0 0.023183 -0.011122 1.075553 3 1 0 1.002920 0.008111 -0.448170 4 6 0 -1.031119 0.658480 -0.666601 5 1 0 -0.908300 0.868596 -1.728545 6 6 0 -2.353590 0.578562 -0.164610 7 1 0 -2.483847 0.667379 0.912631 8 1 0 -3.131813 1.107210 -0.713845 9 6 0 -0.491715 -1.942061 -0.214370 10 1 0 -0.339945 -1.990016 -1.289372 11 1 0 0.296050 -2.439646 0.346548 12 6 0 -1.798341 -1.976027 0.280579 13 1 0 -1.933184 -2.181234 1.342049 14 6 0 -2.826055 -1.262547 -0.384948 15 1 0 -2.843550 -1.315071 -1.473546 16 1 0 -3.828679 -1.315421 0.040397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086810 0.000000 3 H 1.088216 1.811626 0.000000 4 C 1.399131 2.143600 2.146628 0.000000 5 H 2.136364 3.082941 2.456126 1.089476 0.000000 6 C 2.438034 2.744956 3.416429 1.416796 2.149157 7 H 2.742007 2.602327 3.800521 2.145802 3.081987 8 H 3.405653 3.795604 4.286563 2.148605 2.455721 9 C 2.002510 2.378560 2.468150 2.694120 3.219637 10 H 2.379440 3.104957 2.550180 2.807151 2.947467 11 H 2.469684 2.550222 2.668849 3.519408 4.086677 12 C 2.682420 2.794778 3.509266 2.902828 3.594528 13 H 3.208424 2.933901 4.076619 3.593379 4.447515 14 C 3.118370 3.437627 4.034801 2.644138 3.166198 15 H 3.457828 4.051709 4.194942 2.798387 2.928928 16 H 4.050604 4.196378 5.033368 3.496066 4.053110 6 7 8 9 10 6 C 0.000000 7 H 1.088716 0.000000 8 H 1.089385 1.805197 0.000000 9 C 3.134102 3.471008 4.064191 0.000000 10 H 3.452166 4.062866 4.209343 1.086722 0.000000 11 H 4.048636 4.207361 5.045282 1.087563 1.811875 12 C 2.651871 2.803035 3.503338 1.397642 2.142864 13 H 3.172260 2.932955 4.059221 2.134825 3.082102 14 C 1.913492 2.350624 2.411931 2.437207 2.743709 15 H 2.353554 3.123032 2.554934 2.740396 2.599521 16 H 2.409375 2.549679 2.631282 3.404837 3.794026 11 12 13 14 15 11 H 0.000000 12 C 2.146106 0.000000 13 H 2.455053 1.089500 0.000000 14 C 3.415873 1.417101 2.150284 0.000000 15 H 3.799276 2.146224 3.083274 1.090004 0.000000 16 H 4.286141 2.148571 2.456997 1.090399 1.806240 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 0.733483 1.367874 -0.253461 2 1 0 0.560795 1.425124 -1.324936 3 1 0 0.914908 2.341694 0.197066 4 6 0 1.406512 0.253007 0.258076 5 1 0 1.796250 0.317520 1.273408 6 6 0 1.127647 -1.038086 -0.254393 7 1 0 1.028509 -1.134810 -1.334263 8 1 0 1.666218 -1.878487 0.181984 9 6 0 -1.173760 1.027898 0.253378 10 1 0 -1.032896 1.142657 1.324803 11 1 0 -1.682843 1.875602 -0.199419 12 6 0 -1.404903 -0.251586 -0.259357 13 1 0 -1.790821 -0.328504 -1.275310 14 6 0 -0.688282 -1.360467 0.255436 15 1 0 -0.564923 -1.414364 1.337095 16 1 0 -0.899380 -2.338274 -0.178501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5189090 4.0947225 2.4679445 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9523077841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.557405852 A.U. after 15 cycles Convg = 0.6640D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404136 0.006817488 -0.000042071 2 1 -0.000172268 0.000020495 0.000732025 3 1 0.000814294 0.000043517 -0.000544388 4 6 0.003007205 -0.000434813 0.000519854 5 1 0.000144556 0.000181784 -0.000671090 6 6 -0.001860424 -0.006125890 -0.000149270 7 1 -0.000132144 0.000351128 0.000513959 8 1 -0.000762332 0.000112641 -0.000267916 9 6 -0.003096322 -0.004709950 -0.000716088 10 1 0.000004514 -0.000010785 -0.000813753 11 1 0.000885359 -0.000572700 0.000849096 12 6 0.001535205 -0.001253974 -0.000018807 13 1 -0.000179791 -0.000120453 0.000655634 14 6 -0.000294652 0.005529714 -0.000236244 15 1 -0.000106925 -0.000069854 0.000306676 16 1 -0.000190411 0.000241652 -0.000117617 ------------------------------------------------------------------- Cartesian Forces: Max 0.006817488 RMS 0.001884046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002408118 RMS 0.000883024 Search for a local minimum. Step number 27 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 25 24 26 27 Trust test= 6.10D-01 RLast= 5.05D-02 DXMaxT set to 5.00D-02 Maximum step size ( 0.050) exceeded in linear search. -- Step size scaled by 0.495 Quartic linear search produced a step of 0.98995. Iteration 1 RMS(Cart)= 0.00940080 RMS(Int)= 0.00006224 Iteration 2 RMS(Cart)= 0.00004849 RMS(Int)= 0.00004198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05377 0.00032 0.00202 0.00000 0.00202 2.05580 R2 2.05643 -0.00023 -0.00069 0.00000 -0.00069 2.05574 R3 2.64397 -0.00164 -0.00789 0.00000 -0.00789 2.63608 R4 3.78420 0.00226 0.01096 0.00000 0.01098 3.79517 R5 4.49649 0.00060 0.00681 0.00000 0.00681 4.50330 R6 4.66703 0.00057 0.01793 0.00000 0.01791 4.68494 R7 4.49483 0.00075 0.01084 0.00000 0.01084 4.50566 R8 4.66413 0.00196 0.00207 0.00000 0.00207 4.66620 R9 2.05881 0.00070 0.00061 0.00000 0.00061 2.05942 R10 2.67736 0.00241 -0.00070 0.00000 -0.00071 2.67665 R11 2.05738 0.00084 0.00099 0.00000 0.00098 2.05836 R12 2.05864 0.00182 -0.00098 0.00000 -0.00098 2.05766 R13 3.61598 -0.00181 -0.02086 0.00000 -0.02084 3.59514 R14 4.44757 -0.00061 -0.01082 0.00000 -0.01083 4.43674 R15 4.55306 -0.00016 -0.01587 0.00000 -0.01589 4.53717 R16 4.44204 -0.00047 -0.00579 0.00000 -0.00578 4.43626 R17 4.55789 -0.00170 -0.00048 0.00000 -0.00047 4.55741 R18 2.05361 0.00048 -0.00137 0.00000 -0.00136 2.05224 R19 2.05520 0.00099 -0.00296 0.00000 -0.00295 2.05224 R20 2.64116 -0.00023 -0.00243 0.00000 -0.00242 2.63874 R21 2.05886 0.00068 0.00087 0.00000 0.00087 2.05973 R22 2.67793 0.00173 0.00354 0.00000 0.00355 2.68148 R23 2.05981 0.00007 -0.00134 0.00000 -0.00133 2.05848 R24 2.06056 0.00022 -0.00031 0.00000 -0.00030 2.06025 A1 1.96873 0.00007 0.00334 0.00000 0.00334 1.97207 A2 2.07015 0.00013 0.00113 0.00000 0.00113 2.07128 A3 2.07316 0.00095 -0.00401 0.00000 -0.00401 2.06915 A4 2.05514 0.00027 -0.00043 0.00000 -0.00043 2.05471 A5 2.09348 -0.00047 0.00288 0.00000 0.00286 2.09634 A6 2.05044 0.00011 -0.00097 0.00000 -0.00097 2.04947 A7 2.04615 -0.00031 -0.00164 0.00000 -0.00167 2.04448 A8 2.04969 -0.00056 -0.00376 0.00000 -0.00378 2.04591 A9 1.95390 -0.00015 -0.00135 0.00000 -0.00139 1.95251 A10 1.97017 0.00012 0.00262 0.00000 0.00258 1.97275 A11 2.07123 0.00021 0.00275 0.00000 0.00271 2.07394 A12 2.07534 0.00016 0.00105 0.00000 0.00100 2.07634 A13 2.05477 0.00021 -0.00113 0.00000 -0.00114 2.05363 A14 2.09375 -0.00049 0.00136 0.00000 0.00137 2.09513 A15 2.05176 0.00015 -0.00024 0.00000 -0.00025 2.05151 A16 2.04476 -0.00044 -0.00527 0.00000 -0.00542 2.03933 A17 2.04793 0.00035 -0.00612 0.00000 -0.00627 2.04166 A18 1.95248 -0.00019 -0.00284 0.00000 -0.00303 1.94945 D1 2.87537 0.00070 0.00425 0.00000 0.00424 2.87961 D2 -0.70584 0.00050 0.00760 0.00000 0.00760 -0.69824 D3 0.37174 -0.00124 0.00231 0.00000 0.00231 0.37405 D4 3.07371 -0.00143 0.00567 0.00000 0.00566 3.07938 D5 0.74922 0.00063 0.00402 0.00000 0.00401 0.75323 D6 -3.12869 -0.00081 -0.00566 0.00000 -0.00564 -3.13433 D7 -2.83083 0.00048 0.00750 0.00000 0.00748 -2.82335 D8 -0.42556 -0.00096 -0.00218 0.00000 -0.00217 -0.42772 D9 2.87651 0.00057 0.00436 0.00000 0.00436 2.88088 D10 -0.70133 0.00030 0.00424 0.00000 0.00425 -0.69708 D11 0.36453 -0.00030 -0.00727 0.00000 -0.00727 0.35725 D12 3.06986 -0.00058 -0.00739 0.00000 -0.00738 3.06248 D13 0.74727 0.00061 0.00817 0.00000 0.00812 0.75539 D14 -3.13732 0.00016 -0.01223 0.00000 -0.01219 3.13368 D15 -2.82984 0.00035 0.00784 0.00000 0.00779 -2.82205 D16 -0.43124 -0.00010 -0.01257 0.00000 -0.01252 -0.44377 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.022706 0.001800 NO RMS Displacement 0.009416 0.001200 NO Predicted change in Energy=-8.082043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001900 -0.014201 -0.008853 2 1 0 0.011821 -0.014244 1.078941 3 1 0 0.993790 0.010614 -0.446349 4 6 0 -1.035436 0.654303 -0.665208 5 1 0 -0.910465 0.862392 -1.727631 6 6 0 -2.358954 0.580976 -0.166035 7 1 0 -2.490026 0.679395 0.910798 8 1 0 -3.130142 1.114956 -0.718992 9 6 0 -0.487597 -1.951655 -0.217931 10 1 0 -0.335865 -1.994038 -1.292443 11 1 0 0.298180 -2.449983 0.342090 12 6 0 -1.792193 -1.976261 0.279313 13 1 0 -1.925221 -2.183017 1.341185 14 6 0 -2.818192 -1.252574 -0.381821 15 1 0 -2.839572 -1.311851 -1.469296 16 1 0 -3.819661 -1.312829 0.044854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087881 0.000000 3 H 1.087850 1.814220 0.000000 4 C 1.394954 2.141439 2.140092 0.000000 5 H 2.132629 3.081550 2.448142 1.089799 0.000000 6 C 2.436113 2.743142 3.412446 1.416422 2.148464 7 H 2.741825 2.601662 3.798170 2.144821 3.080553 8 H 3.400764 3.792043 4.277935 2.145434 2.451144 9 C 2.008319 2.384294 2.469248 2.700223 3.221316 10 H 2.383043 3.108687 2.549998 2.810078 2.945972 11 H 2.479162 2.560815 2.675827 3.525588 4.088569 12 C 2.671679 2.782693 3.497994 2.895630 3.586533 13 H 3.197738 2.919671 4.065455 3.587160 4.440932 14 C 3.099061 3.417055 4.016344 2.625778 3.150192 15 H 3.445166 4.038284 4.182105 2.786974 2.918136 16 H 4.032942 4.175633 5.016184 3.482199 4.041870 6 7 8 9 10 6 C 0.000000 7 H 1.089236 0.000000 8 H 1.088865 1.804349 0.000000 9 C 3.149427 3.493733 4.078997 0.000000 10 H 3.463002 4.079451 4.219323 1.086000 0.000000 11 H 4.062667 4.229719 5.058466 1.086001 1.811517 12 C 2.656880 2.817490 3.513168 1.396362 2.142808 13 H 3.177970 2.949176 4.070970 2.133338 3.081844 14 C 1.902464 2.347565 2.411680 2.438698 2.746079 15 H 2.347823 3.122833 2.556713 2.739899 2.601001 16 H 2.400966 2.546909 2.636862 3.402911 3.793316 11 12 13 14 15 11 H 0.000000 12 C 2.144297 0.000000 13 H 2.452136 1.089962 0.000000 14 C 3.416081 1.418977 2.152179 0.000000 15 H 3.797624 2.143847 3.081196 1.089299 0.000000 16 H 4.282298 2.146099 2.454914 1.090240 1.803670 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 -0.330960 1.507773 0.257572 2 1 0 -0.149497 1.510413 1.330208 3 1 0 -0.240931 2.494723 -0.191030 4 6 0 -1.279419 0.624707 -0.258679 5 1 0 -1.632302 0.797091 -1.275250 6 6 0 -1.373559 -0.693947 0.249792 7 1 0 -1.316311 -0.814924 1.330774 8 1 0 -2.125719 -1.345629 -0.192015 9 6 0 1.420437 0.669079 -0.254823 10 1 0 1.313157 0.820846 -1.324801 11 1 0 2.141952 1.341713 0.199466 12 6 0 1.282325 -0.621822 0.259302 13 1 0 1.632322 -0.801866 1.275718 14 6 0 0.281042 -1.487080 -0.252809 15 1 0 0.155654 -1.508381 -1.334657 16 1 0 0.222479 -2.486250 0.179454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5276318 4.1015602 2.4730182 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1380378084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.557503675 A.U. after 15 cycles Convg = 0.7096D-08 -V/T = 2.0100 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002823983 0.007895128 0.001126638 2 1 -0.000010881 -0.000262728 -0.000085812 3 1 0.001228619 -0.000174653 -0.000248161 4 6 0.003761211 0.001209916 -0.001116928 5 1 0.000117086 0.000202123 -0.000513195 6 6 -0.002344649 -0.007944410 0.000891685 7 1 -0.000125857 0.000264466 0.000327845 8 1 -0.001381573 -0.000196025 -0.000477727 9 6 -0.005333232 -0.004634516 -0.000555002 10 1 0.000105914 0.000173583 -0.001209600 11 1 0.001755372 -0.000816543 0.001371546 12 6 0.001742668 -0.001638063 0.000544445 13 1 -0.000179733 -0.000081870 0.000368198 14 6 -0.001441607 0.005662940 0.000027671 15 1 -0.000216233 0.000062153 -0.000328287 16 1 -0.000501087 0.000278499 -0.000123317 ------------------------------------------------------------------- Cartesian Forces: Max 0.007944410 RMS 0.002329213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004789107 RMS 0.001540504 Search for a local minimum. Step number 28 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 25 24 26 27 28 Eigenvalues --- -0.33561 -0.00020 0.00001 0.00007 0.00206 Eigenvalues --- 0.02072 0.02237 0.02257 0.02310 0.02428 Eigenvalues --- 0.02576 0.02938 0.03017 0.03208 0.05202 Eigenvalues --- 0.06131 0.09248 0.12250 0.13922 0.14554 Eigenvalues --- 0.15108 0.15304 0.15472 0.15915 0.16023 Eigenvalues --- 0.16348 0.19245 0.20694 0.21624 0.29316 Eigenvalues --- 0.32935 0.33664 0.34722 0.36004 0.36506 Eigenvalues --- 0.36706 0.37091 0.38729 0.40209 0.43048 Eigenvalues --- 0.46768 0.485101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.35846646D-01. Quartic linear search produced a step of 0.06966. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.00845675 RMS(Int)= 0.00002996 Iteration 2 RMS(Cart)= 0.00003581 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05580 -0.00035 0.00014 0.00367 0.00382 2.05961 R2 2.05574 -0.00122 -0.00005 0.00603 0.00599 2.06173 R3 2.63608 0.00003 -0.00055 -0.00143 -0.00197 2.63411 R4 3.79517 0.00317 0.00076 0.01387 0.01466 3.80983 R5 4.50330 0.00023 0.00047 0.00656 0.00704 4.51034 R6 4.68494 -0.00067 0.00125 0.00287 0.00411 4.68904 R7 4.50566 0.00049 0.00075 0.00383 0.00457 4.51023 R8 4.66620 0.00403 0.00014 0.00807 0.00820 4.67440 R9 2.05942 0.00055 0.00004 0.00950 0.00954 2.06896 R10 2.67665 0.00479 -0.00005 0.02299 0.02295 2.69960 R11 2.05836 0.00081 0.00007 0.00657 0.00664 2.06499 R12 2.05766 0.00344 -0.00007 0.01146 0.01139 2.06905 R13 3.59514 -0.00173 -0.00145 -0.00782 -0.00928 3.58586 R14 4.43674 -0.00051 -0.00075 0.00342 0.00266 4.43940 R15 4.53717 0.00130 -0.00111 -0.00175 -0.00286 4.53431 R16 4.43626 -0.00074 -0.00040 0.00393 0.00354 4.43979 R17 4.55741 -0.00359 -0.00003 -0.01037 -0.01040 4.54701 R18 2.05224 0.00109 -0.00010 0.00542 0.00532 2.05757 R19 2.05224 0.00276 -0.00021 0.00561 0.00541 2.05765 R20 2.63874 -0.00005 -0.00017 0.00246 0.00229 2.64103 R21 2.05973 0.00039 0.00006 0.00934 0.00940 2.06913 R22 2.68148 0.00194 0.00025 0.01994 0.02018 2.70166 R23 2.05848 0.00064 -0.00009 0.00323 0.00314 2.06162 R24 2.06025 -0.00044 -0.00002 0.01126 0.01123 2.07149 A1 1.97207 -0.00057 0.00023 0.00063 0.00084 1.97291 A2 2.07128 0.00008 0.00008 0.00013 0.00018 2.07146 A3 2.06915 0.00274 -0.00028 0.00583 0.00553 2.07468 A4 2.05471 0.00086 -0.00003 0.00182 0.00178 2.05649 A5 2.09634 -0.00133 0.00020 -0.00586 -0.00566 2.09068 A6 2.04947 0.00019 -0.00007 0.00297 0.00289 2.05236 A7 2.04448 -0.00046 -0.00012 -0.00318 -0.00330 2.04119 A8 2.04591 -0.00099 -0.00026 0.00002 -0.00025 2.04566 A9 1.95251 -0.00022 -0.00010 0.00043 0.00033 1.95283 A10 1.97275 0.00015 0.00018 -0.00023 -0.00007 1.97268 A11 2.07394 0.00014 0.00019 -0.00006 0.00012 2.07406 A12 2.07634 -0.00025 0.00007 0.00512 0.00517 2.08151 A13 2.05363 0.00025 -0.00008 0.00269 0.00261 2.05624 A14 2.09513 -0.00088 0.00010 -0.00234 -0.00225 2.09288 A15 2.05151 0.00043 -0.00002 -0.00108 -0.00109 2.05042 A16 2.03933 -0.00022 -0.00038 0.00102 0.00063 2.03997 A17 2.04166 0.00142 -0.00044 -0.00094 -0.00138 2.04028 A18 1.94945 -0.00045 -0.00021 0.00087 0.00066 1.95010 D1 2.87961 0.00102 0.00030 0.00251 0.00280 2.88242 D2 -0.69824 0.00037 0.00053 0.00061 0.00113 -0.69711 D3 0.37405 -0.00250 0.00016 -0.00863 -0.00847 0.36557 D4 3.07938 -0.00315 0.00039 -0.01054 -0.01014 3.06924 D5 0.75323 0.00089 0.00028 0.00259 0.00286 0.75609 D6 -3.13433 -0.00140 -0.00039 -0.00082 -0.00121 -3.13554 D7 -2.82335 0.00041 0.00052 0.00042 0.00094 -2.82241 D8 -0.42772 -0.00188 -0.00015 -0.00299 -0.00314 -0.43086 D9 2.88088 0.00052 0.00030 0.00365 0.00396 2.88484 D10 -0.69708 0.00015 0.00030 0.00161 0.00192 -0.69516 D11 0.35725 0.00038 -0.00051 -0.00463 -0.00513 0.35212 D12 3.06248 0.00002 -0.00051 -0.00667 -0.00718 3.05530 D13 0.75539 0.00047 0.00057 0.00173 0.00230 0.75769 D14 3.13368 0.00121 -0.00085 0.00331 0.00247 3.13614 D15 -2.82205 0.00006 0.00054 0.00061 0.00116 -2.82089 D16 -0.44377 0.00080 -0.00087 0.00220 0.00133 -0.44243 Item Value Threshold Converged? Maximum Force 0.004789 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.022288 0.001800 NO RMS Displacement 0.008452 0.001200 NO Predicted change in Energy=-8.647079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003418 -0.009383 -0.011176 2 1 0 0.013712 -0.012342 1.078672 3 1 0 1.003229 0.006526 -0.447580 4 6 0 -1.028633 0.658057 -0.668731 5 1 0 -0.902910 0.868642 -1.735755 6 6 0 -2.362211 0.576267 -0.163085 7 1 0 -2.488945 0.674606 0.917825 8 1 0 -3.140888 1.111976 -0.715779 9 6 0 -0.486770 -1.954257 -0.215501 10 1 0 -0.334235 -1.994325 -1.292836 11 1 0 0.306241 -2.446202 0.345523 12 6 0 -1.792622 -1.980118 0.281782 13 1 0 -1.929129 -2.186227 1.348443 14 6 0 -2.824590 -1.250480 -0.386492 15 1 0 -2.845648 -1.311213 -1.475558 16 1 0 -3.831455 -1.309545 0.042869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089901 0.000000 3 H 1.091019 1.819050 0.000000 4 C 1.393909 2.142273 2.145195 0.000000 5 H 2.136944 3.088256 2.456828 1.094847 0.000000 6 C 2.441774 2.744709 3.425161 1.428565 2.165256 7 H 2.746407 2.600204 3.808666 2.156373 3.097522 8 H 3.411827 3.799426 4.297400 2.160990 2.471458 9 C 2.016078 2.386713 2.473586 2.706145 3.233126 10 H 2.386767 3.110205 2.550819 2.811908 2.952313 11 H 2.481336 2.558663 2.670334 3.528034 4.096578 12 C 2.682421 2.787475 3.506495 2.906393 3.602426 13 H 3.212780 2.928000 4.078307 3.601366 4.460675 14 C 3.111078 3.425733 4.029391 2.635836 3.162916 15 H 3.457795 4.048097 4.196073 2.798310 2.931501 16 H 4.049641 4.188190 5.034556 3.497663 4.060095 6 7 8 9 10 6 C 0.000000 7 H 1.092748 0.000000 8 H 1.094894 1.812453 0.000000 9 C 3.150171 3.493430 4.086124 0.000000 10 H 3.463664 4.080808 4.226039 1.088817 0.000000 11 H 4.063820 4.228479 5.066526 1.088863 1.816211 12 C 2.656584 2.817263 3.517668 1.397573 2.146280 13 H 3.178624 2.946725 4.075232 2.140124 3.091418 14 C 1.897554 2.349437 2.406174 2.447436 2.752568 15 H 2.349229 3.130335 2.556614 2.750555 2.609066 16 H 2.399455 2.550438 2.629866 3.416040 3.805730 11 12 13 14 15 11 H 0.000000 12 C 2.150935 0.000000 13 H 2.463801 1.094934 0.000000 14 C 3.430407 1.429656 2.165057 0.000000 15 H 3.812996 2.155119 3.095260 1.090961 0.000000 16 H 4.301641 2.159534 2.468186 1.096183 1.810370 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 -0.388530 1.500621 0.257269 2 1 0 -0.202900 1.505621 1.331233 3 1 0 -0.325052 2.492979 -0.191641 4 6 0 -1.304596 0.585678 -0.259145 5 1 0 -1.668121 0.746755 -1.279241 6 6 0 -1.342956 -0.746894 0.254256 7 1 0 -1.278281 -0.861773 1.339022 8 1 0 -2.074834 -1.432054 -0.185860 9 6 0 1.398230 0.719575 -0.254615 10 1 0 1.281283 0.868850 -1.326792 11 1 0 2.091023 1.425558 0.200630 12 6 0 1.308186 -0.577005 0.259176 13 1 0 1.665655 -0.748054 1.279881 14 6 0 0.329746 -1.482305 -0.257550 15 1 0 0.204675 -1.507689 -1.341020 16 1 0 0.306078 -2.488206 0.177447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4959801 4.0861432 2.4608548 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4721837315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.557660254 A.U. after 12 cycles Convg = 0.8234D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003947037 0.009494243 0.001544384 2 1 0.000019870 -0.000359893 -0.001547473 3 1 -0.000851469 0.000104478 0.000488962 4 6 -0.001722560 0.000628177 -0.000885655 5 1 -0.000724576 -0.000519467 0.002822228 6 6 0.000100873 -0.008100317 -0.002408813 7 1 0.000279331 0.000404611 -0.002081840 8 1 0.001835913 -0.001503762 0.001666345 9 6 -0.006730427 -0.006887055 -0.000755777 10 1 -0.000196041 0.000326911 0.000787740 11 1 -0.000045556 -0.000196744 0.000507063 12 6 -0.000077708 0.000677238 -0.000595880 13 1 0.000227210 0.000685724 -0.002940421 14 6 0.000888871 0.005517379 0.004226370 15 1 -0.000085138 -0.000298728 0.000899337 16 1 0.003134370 0.000027205 -0.001726571 ------------------------------------------------------------------- Cartesian Forces: Max 0.009494243 RMS 0.002799109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004610556 RMS 0.001756637 Search for a local minimum. Step number 29 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 25 24 26 27 28 29 Trust test= 1.81D-01 RLast= 5.08D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00009 0.00001 0.00003 0.00096 0.02097 Eigenvalues --- 0.02235 0.02258 0.02317 0.02430 0.02581 Eigenvalues --- 0.02886 0.02968 0.03190 0.03842 0.05039 Eigenvalues --- 0.10693 0.12523 0.13992 0.14576 0.15164 Eigenvalues --- 0.15286 0.15514 0.15863 0.16019 0.16299 Eigenvalues --- 0.20715 0.20840 0.24371 0.30428 0.32950 Eigenvalues --- 0.33650 0.33769 0.35671 0.36490 0.36541 Eigenvalues --- 0.36935 0.37666 0.39843 0.42746 0.46058 Eigenvalues --- 0.47757 0.599511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.06936298D-03. Quartic linear search produced a step of -0.20261. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.051 Iteration 1 RMS(Cart)= 0.00436128 RMS(Int)= 0.00002104 Iteration 2 RMS(Cart)= 0.00002283 RMS(Int)= 0.00001316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05961 -0.00196 -0.00077 -0.00085 -0.00163 2.05799 R2 2.06173 -0.00317 -0.00121 0.00029 -0.00092 2.06081 R3 2.63411 -0.00115 0.00040 -0.00443 -0.00403 2.63008 R4 3.80983 0.00373 -0.00297 0.02101 0.01803 3.82786 R5 4.51034 0.00017 -0.00143 0.00681 0.00538 4.51572 R6 4.68904 -0.00006 -0.00083 0.01503 0.01420 4.70325 R7 4.51023 0.00077 -0.00093 0.00700 0.00608 4.51631 R8 4.67440 0.00365 -0.00166 0.01095 0.00929 4.68369 R9 2.06896 -0.00294 -0.00193 0.00327 0.00134 2.07030 R10 2.69960 -0.00301 -0.00465 0.00584 0.00119 2.70078 R11 2.06499 -0.00138 -0.00134 0.00116 -0.00019 2.06481 R12 2.06905 -0.00066 -0.00231 0.00146 -0.00085 2.06820 R13 3.58586 -0.00195 0.00188 -0.01841 -0.01653 3.56933 R14 4.43940 -0.00099 -0.00054 -0.00461 -0.00515 4.43425 R15 4.53431 -0.00007 0.00058 -0.01273 -0.01215 4.52216 R16 4.43979 -0.00111 -0.00072 -0.00377 -0.00448 4.43531 R17 4.54701 -0.00346 0.00211 -0.00773 -0.00562 4.54139 R18 2.05757 -0.00091 -0.00108 0.00044 -0.00064 2.05693 R19 2.05765 0.00035 -0.00110 0.00031 -0.00079 2.05686 R20 2.64103 -0.00380 -0.00046 -0.00572 -0.00618 2.63485 R21 2.06913 -0.00303 -0.00190 0.00324 0.00134 2.07046 R22 2.70166 -0.00461 -0.00409 0.00510 0.00101 2.70267 R23 2.06162 -0.00027 -0.00064 0.00150 0.00087 2.06248 R24 2.07149 -0.00351 -0.00228 0.00173 -0.00054 2.07094 A1 1.97291 -0.00045 -0.00017 0.00290 0.00272 1.97563 A2 2.07146 0.00052 -0.00004 0.00268 0.00264 2.07410 A3 2.07468 0.00198 -0.00112 0.00144 0.00031 2.07499 A4 2.05649 0.00076 -0.00036 -0.00070 -0.00106 2.05543 A5 2.09068 -0.00032 0.00115 0.00238 0.00353 2.09421 A6 2.05236 -0.00058 -0.00059 -0.00166 -0.00224 2.05012 A7 2.04119 -0.00094 0.00067 -0.00324 -0.00259 2.03860 A8 2.04566 -0.00163 0.00005 -0.00383 -0.00379 2.04187 A9 1.95283 -0.00009 -0.00007 -0.00067 -0.00075 1.95208 A10 1.97268 0.00039 0.00001 0.00273 0.00272 1.97540 A11 2.07406 0.00027 -0.00002 0.00277 0.00272 2.07678 A12 2.08151 -0.00060 -0.00105 0.00272 0.00165 2.08317 A13 2.05624 0.00025 -0.00053 0.00008 -0.00045 2.05580 A14 2.09288 -0.00050 0.00046 0.00170 0.00215 2.09504 A15 2.05042 0.00014 0.00022 -0.00183 -0.00161 2.04881 A16 2.03997 -0.00101 -0.00013 -0.00429 -0.00446 2.03551 A17 2.04028 0.00022 0.00028 -0.00567 -0.00543 2.03485 A18 1.95010 -0.00016 -0.00013 -0.00052 -0.00070 1.94940 D1 2.88242 0.00117 -0.00057 0.00496 0.00440 2.88682 D2 -0.69711 0.00068 -0.00023 0.00460 0.00438 -0.69273 D3 0.36557 -0.00215 0.00172 -0.00800 -0.00629 0.35929 D4 3.06924 -0.00264 0.00205 -0.00836 -0.00631 3.06293 D5 0.75609 0.00134 -0.00058 0.00623 0.00565 0.76174 D6 -3.13554 -0.00213 0.00025 -0.00409 -0.00383 -3.13937 D7 -2.82241 0.00119 -0.00019 0.00610 0.00591 -2.81651 D8 -0.43086 -0.00229 0.00064 -0.00422 -0.00357 -0.43444 D9 2.88484 0.00042 -0.00080 0.00508 0.00428 2.88912 D10 -0.69516 0.00019 -0.00039 0.00450 0.00411 -0.69105 D11 0.35212 0.00018 0.00104 -0.01039 -0.00936 0.34276 D12 3.05530 -0.00005 0.00145 -0.01097 -0.00952 3.04578 D13 0.75769 0.00103 -0.00046 0.00692 0.00644 0.76412 D14 3.13614 -0.00022 -0.00050 -0.00656 -0.00704 3.12910 D15 -2.82089 0.00083 -0.00024 0.00680 0.00655 -2.81434 D16 -0.44243 -0.00042 -0.00027 -0.00667 -0.00693 -0.44936 Item Value Threshold Converged? Maximum Force 0.004611 0.000450 NO RMS Force 0.001757 0.000300 NO Maximum Displacement 0.012854 0.001800 NO RMS Displacement 0.004368 0.001200 NO Predicted change in Energy=-2.755205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002275 -0.006123 -0.011353 2 1 0 0.014063 -0.014520 1.077590 3 1 0 0.999898 0.007439 -0.451606 4 6 0 -1.030803 0.657743 -0.666390 5 1 0 -0.905847 0.868665 -1.734165 6 6 0 -2.365730 0.575065 -0.162675 7 1 0 -2.492042 0.679293 0.917632 8 1 0 -3.140120 1.114225 -0.717143 9 6 0 -0.487416 -1.961059 -0.215186 10 1 0 -0.331413 -1.995897 -1.291865 11 1 0 0.304828 -2.450152 0.348595 12 6 0 -1.790761 -1.980505 0.279775 13 1 0 -1.928933 -2.187897 1.346701 14 6 0 -2.820482 -1.244512 -0.386137 15 1 0 -2.842676 -1.310548 -1.475331 16 1 0 -3.826279 -1.309232 0.044179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089039 0.000000 3 H 1.090531 1.819558 0.000000 4 C 1.391777 2.141296 2.143076 0.000000 5 H 2.134953 3.087429 2.453270 1.095557 0.000000 6 C 2.442974 2.747595 3.425366 1.429194 2.164958 7 H 2.748531 2.605288 3.810491 2.155182 3.095789 8 H 3.409980 3.800526 4.293627 2.158743 2.467106 9 C 2.025616 2.389930 2.478504 2.712375 3.238784 10 H 2.389615 3.107978 2.547897 2.814635 2.954881 11 H 2.488851 2.558961 2.676415 3.531730 4.100997 12 C 2.682894 2.785497 3.503515 2.903983 3.599556 13 H 3.214656 2.927665 4.078168 3.599561 4.458813 14 C 3.105161 3.419067 4.020817 2.626798 3.154128 15 H 3.455214 4.044509 4.189329 2.794895 2.926990 16 H 4.044627 4.182397 5.027068 3.491216 4.053970 6 7 8 9 10 6 C 0.000000 7 H 1.092649 0.000000 8 H 1.094444 1.811535 0.000000 9 C 3.156382 3.503321 4.092208 0.000000 10 H 3.467472 4.087400 4.229894 1.088480 0.000000 11 H 4.067581 4.235529 5.070330 1.088444 1.817212 12 C 2.656556 2.823682 3.520222 1.394300 2.144758 13 H 3.178517 2.953298 4.078043 2.137502 3.090463 14 C 1.888808 2.347064 2.403200 2.446602 2.753251 15 H 2.346504 3.131882 2.557898 2.749251 2.609561 16 H 2.393025 2.548988 2.631267 3.411767 3.804026 11 12 13 14 15 11 H 0.000000 12 C 2.148674 0.000000 13 H 2.460626 1.095643 0.000000 14 C 3.429425 1.430192 2.165078 0.000000 15 H 3.812110 2.153083 3.093305 1.091420 0.000000 16 H 4.296558 2.156257 2.463441 1.095896 1.810079 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 -0.296888 1.521769 0.257627 2 1 0 -0.106965 1.515093 1.329956 3 1 0 -0.169460 2.505701 -0.195029 4 6 0 -1.264589 0.664644 -0.258058 5 1 0 -1.616857 0.847896 -1.279122 6 6 0 -1.387021 -0.664486 0.252843 7 1 0 -1.336458 -0.781820 1.337996 8 1 0 -2.162846 -1.297142 -0.189481 9 6 0 1.447539 0.628250 -0.253960 10 1 0 1.337092 0.789377 -1.324768 11 1 0 2.180496 1.288917 0.205391 12 6 0 1.269517 -0.656371 0.258026 13 1 0 1.615424 -0.851764 1.279105 14 6 0 0.231286 -1.494621 -0.256621 15 1 0 0.110777 -1.514031 -1.341194 16 1 0 0.149741 -2.497334 0.178011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5013846 4.0852603 2.4612200 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5448679058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.557969386 A.U. after 11 cycles Convg = 0.3038D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004058376 0.010748438 0.001283498 2 1 0.000064584 -0.000461593 -0.001079802 3 1 -0.000553897 0.000126372 0.000520899 4 6 -0.000435503 0.000879843 -0.002120094 5 1 -0.000722611 -0.000570746 0.003212210 6 6 -0.000122678 -0.009465075 -0.001954961 7 1 0.000126349 0.000316878 -0.001889469 8 1 0.001406242 -0.001554811 0.001570975 9 6 -0.006407476 -0.007575202 -0.001258437 10 1 -0.000090165 0.000402853 0.000664001 11 1 0.000176389 -0.000336467 0.000520326 12 6 -0.000128138 0.000172030 0.001231746 13 1 0.000322545 0.000729604 -0.003308104 14 6 -0.000131403 0.006573605 0.003442782 15 1 -0.000298097 -0.000085057 0.001044141 16 1 0.002735483 0.000099327 -0.001879711 ------------------------------------------------------------------- Cartesian Forces: Max 0.010748438 RMS 0.003019761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004396007 RMS 0.001804589 Search for a local minimum. Step number 30 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 25 24 26 27 28 29 30 Trust test= 1.12D+00 RLast= 4.45D-02 DXMaxT set to 7.07D-02 Eigenvalues --- -4.77820 -0.00004 0.00000 0.00008 0.00147 Eigenvalues --- 0.02024 0.02210 0.02256 0.02298 0.02413 Eigenvalues --- 0.02462 0.02906 0.02986 0.03234 0.03569 Eigenvalues --- 0.05438 0.10995 0.12483 0.13795 0.14630 Eigenvalues --- 0.15038 0.15353 0.15420 0.15854 0.15938 Eigenvalues --- 0.16019 0.19342 0.20849 0.25410 0.30560 Eigenvalues --- 0.32045 0.32911 0.33733 0.34960 0.36305 Eigenvalues --- 0.36508 0.36670 0.37245 0.38614 0.43709 Eigenvalues --- 0.46349 0.478931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.77820145D+00. Skip linear search -- no minimum in search direction. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.01876778 RMS(Int)= 0.00017556 Iteration 2 RMS(Cart)= 0.00015498 RMS(Int)= 0.00003241 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05799 -0.00149 0.00000 0.01014 0.01017 2.06815 R2 2.06081 -0.00331 0.00000 -0.00151 -0.00148 2.05932 R3 2.63008 -0.00129 0.00000 -0.00238 -0.00235 2.62772 R4 3.82786 0.00418 0.00000 0.00865 0.00863 3.83649 R5 4.51572 0.00026 0.00000 0.00235 0.00239 4.51811 R6 4.70325 -0.00029 0.00000 -0.00441 -0.00437 4.69888 R7 4.51631 0.00079 0.00000 0.00054 0.00050 4.51681 R8 4.68369 0.00434 0.00000 0.01302 0.01298 4.69668 R9 2.07030 -0.00333 0.00000 -0.00734 -0.00734 2.06297 R10 2.70078 -0.00163 0.00000 0.02733 0.02736 2.72815 R11 2.06481 -0.00099 0.00000 0.00793 0.00793 2.07274 R12 2.06820 0.00029 0.00000 0.01873 0.01877 2.08697 R13 3.56933 -0.00218 0.00000 -0.00514 -0.00507 3.56426 R14 4.43425 -0.00102 0.00000 -0.00078 -0.00080 4.43345 R15 4.52216 0.00047 0.00000 0.01030 0.01031 4.53248 R16 4.43531 -0.00142 0.00000 -0.00576 -0.00577 4.42954 R17 4.54139 -0.00440 0.00000 -0.01876 -0.01883 4.52256 R18 2.05693 -0.00082 0.00000 0.00175 0.00173 2.05866 R19 2.05686 0.00073 0.00000 0.00724 0.00721 2.06408 R20 2.63485 -0.00248 0.00000 0.02705 0.02702 2.66187 R21 2.07046 -0.00340 0.00000 -0.00706 -0.00706 2.06341 R22 2.70267 -0.00309 0.00000 0.03127 0.03124 2.73391 R23 2.06248 -0.00040 0.00000 -0.00225 -0.00224 2.06024 R24 2.07094 -0.00356 0.00000 0.00033 0.00031 2.07126 A1 1.97563 -0.00065 0.00000 -0.00377 -0.00380 1.97183 A2 2.07410 0.00054 0.00000 0.00083 0.00078 2.07488 A3 2.07499 0.00246 0.00000 0.00968 0.00963 2.08462 A4 2.05543 0.00107 0.00000 0.00593 0.00591 2.06134 A5 2.09421 -0.00091 0.00000 -0.01122 -0.01116 2.08305 A6 2.05012 -0.00034 0.00000 0.00481 0.00479 2.05491 A7 2.03860 -0.00094 0.00000 0.00054 0.00053 2.03912 A8 2.04187 -0.00184 0.00000 -0.00371 -0.00376 2.03811 A9 1.95208 -0.00025 0.00000 -0.00318 -0.00319 1.94888 A10 1.97540 0.00028 0.00000 -0.00257 -0.00257 1.97282 A11 2.07678 0.00042 0.00000 0.00321 0.00323 2.08001 A12 2.08317 -0.00062 0.00000 -0.00020 -0.00018 2.08299 A13 2.05580 0.00023 0.00000 -0.00068 -0.00066 2.05513 A14 2.09504 -0.00067 0.00000 -0.00271 -0.00275 2.09229 A15 2.04881 0.00034 0.00000 0.00400 0.00403 2.05284 A16 2.03551 -0.00074 0.00000 0.00575 0.00569 2.04120 A17 2.03485 0.00086 0.00000 0.01296 0.01292 2.04777 A18 1.94940 -0.00056 0.00000 -0.00824 -0.00831 1.94109 D1 2.88682 0.00130 0.00000 0.00248 0.00244 2.88926 D2 -0.69273 0.00078 0.00000 0.00258 0.00257 -0.69016 D3 0.35929 -0.00256 0.00000 -0.00795 -0.00794 0.35135 D4 3.06293 -0.00308 0.00000 -0.00784 -0.00781 3.05512 D5 0.76174 0.00143 0.00000 0.00116 0.00115 0.76289 D6 -3.13937 -0.00252 0.00000 -0.00825 -0.00830 3.13551 D7 -2.81651 0.00126 0.00000 0.00156 0.00157 -2.81493 D8 -0.43444 -0.00269 0.00000 -0.00785 -0.00788 -0.44232 D9 2.88912 0.00054 0.00000 0.00259 0.00263 2.89175 D10 -0.69105 0.00041 0.00000 0.00514 0.00517 -0.68588 D11 0.34276 0.00032 0.00000 0.00264 0.00262 0.34538 D12 3.04578 0.00019 0.00000 0.00519 0.00515 3.05093 D13 0.76412 0.00088 0.00000 -0.00339 -0.00339 0.76073 D14 3.12910 0.00010 0.00000 0.00585 0.00589 3.13499 D15 -2.81434 0.00072 0.00000 -0.00199 -0.00201 -2.81635 D16 -0.44936 -0.00005 0.00000 0.00725 0.00728 -0.44209 Item Value Threshold Converged? Maximum Force 0.004396 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.056573 0.001800 NO RMS Displacement 0.018720 0.001200 NO Predicted change in Energy=-1.214217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018098 0.002749 -0.015364 2 1 0 0.022987 -0.009740 1.078972 3 1 0 1.019467 0.011032 -0.445177 4 6 0 -1.014225 0.660668 -0.674929 5 1 0 -0.890527 0.876026 -1.737978 6 6 0 -2.359908 0.558816 -0.162139 7 1 0 -2.485234 0.659460 0.922867 8 1 0 -3.145684 1.102880 -0.715493 9 6 0 -0.484884 -1.953953 -0.215295 10 1 0 -0.328154 -1.988372 -1.292807 11 1 0 0.314941 -2.439027 0.348637 12 6 0 -1.799983 -1.982150 0.288565 13 1 0 -1.932354 -2.186588 1.352966 14 6 0 -2.847218 -1.249106 -0.388898 15 1 0 -2.872539 -1.315468 -1.476815 16 1 0 -3.856216 -1.305243 0.035512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094418 0.000000 3 H 1.089746 1.821108 0.000000 4 C 1.390530 2.145093 2.147258 0.000000 5 H 2.134388 3.091003 2.463255 1.091675 0.000000 6 C 2.446562 2.746233 3.435164 1.443672 2.177836 7 H 2.752857 2.600648 3.817713 2.171825 3.109677 8 H 3.421986 3.807690 4.314358 2.177226 2.486498 9 C 2.030184 2.390193 2.485374 2.706974 3.239119 10 H 2.390882 3.108637 2.555812 2.805331 2.952833 11 H 2.486540 2.553441 2.670072 3.524554 4.098377 12 C 2.708804 2.799708 3.529936 2.920655 3.619829 13 H 3.235705 2.938894 4.095863 3.614164 4.474253 14 C 3.149080 3.453802 4.067231 2.662502 3.188236 15 H 3.497044 4.076891 4.239290 2.828686 2.966349 16 H 4.089468 4.220824 5.073059 3.527952 4.086382 6 7 8 9 10 6 C 0.000000 7 H 1.096848 0.000000 8 H 1.104378 1.821275 0.000000 9 C 3.135689 3.482347 4.083416 0.000000 10 H 3.448855 4.071023 4.222275 1.089395 0.000000 11 H 4.050034 4.215607 5.064919 1.092262 1.819615 12 C 2.640674 2.801787 3.512328 1.408601 2.160338 13 H 3.164741 2.930980 4.070785 2.146795 3.100462 14 C 1.886127 2.344010 2.393237 2.471350 2.776554 15 H 2.346082 3.131903 2.550024 2.774886 2.638286 16 H 2.398484 2.554809 2.620672 3.442326 3.831230 11 12 13 14 15 11 H 0.000000 12 C 2.164544 0.000000 13 H 2.474417 1.091909 0.000000 14 C 3.458196 1.446724 2.179435 0.000000 15 H 3.841183 2.170577 3.106518 1.090233 0.000000 16 H 4.333828 2.179526 2.492729 1.096062 1.804123 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 -1.364256 0.773349 0.256197 2 1 0 -1.224474 0.914971 1.332373 3 1 0 -2.025900 1.516466 -0.188270 4 6 0 -1.341967 -0.517700 -0.259818 5 1 0 -1.715464 -0.672788 -1.273821 6 6 0 -0.389098 -1.470472 0.258310 7 1 0 -0.261324 -1.500705 1.347271 8 1 0 -0.412511 -2.484852 -0.177733 9 6 0 0.458419 1.503765 -0.259550 10 1 0 0.260386 1.520841 -1.330659 11 1 0 0.428106 2.495778 0.196551 12 6 0 1.333665 0.530837 0.261517 13 1 0 1.703930 0.672714 1.278886 14 6 0 1.303476 -0.818615 -0.259136 15 1 0 1.238998 -0.929209 -1.341827 16 1 0 2.006821 -1.540202 0.172107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455745 4.0680751 2.4413366 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5767495208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.557265413 A.U. after 15 cycles Convg = 0.6378D-08 -V/T = 2.0109 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002637010 0.010175200 0.005645337 2 1 -0.000105775 -0.000223422 -0.004675357 3 1 -0.000296312 0.000268775 -0.000256924 4 6 -0.009432460 -0.001565127 0.004289601 5 1 -0.000876528 -0.000237850 0.001025441 6 6 -0.001090176 -0.005892491 -0.006638420 7 1 0.001101221 0.000770758 -0.004793676 8 1 0.006301029 -0.003465284 0.004848857 9 6 -0.015663905 -0.009579874 0.003785239 10 1 -0.000915911 0.000263672 0.001459791 11 1 -0.002262732 0.000477960 -0.000412640 12 6 0.004560180 0.003610447 -0.011374398 13 1 -0.000218288 0.000553819 -0.001367583 14 6 0.011804745 0.006029595 0.008546499 15 1 0.000730504 -0.000963793 0.000357670 16 1 0.003727400 -0.000222385 -0.000439437 ------------------------------------------------------------------- Cartesian Forces: Max 0.015663905 RMS 0.005095171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017506204 RMS 0.003994742 Search for a local minimum. Step number 31 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 25 24 26 27 28 29 31 30 Trust test=-5.80D-02 RLast= 7.07D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.89488. Iteration 1 RMS(Cart)= 0.01667372 RMS(Int)= 0.00013805 Iteration 2 RMS(Cart)= 0.00013707 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06815 -0.00549 -0.00910 0.00000 -0.00910 2.05905 R2 2.05932 -0.00130 0.00133 0.00000 0.00133 2.06065 R3 2.62772 -0.00069 0.00211 0.00000 0.00210 2.62983 R4 3.83649 0.00404 -0.00772 0.00000 -0.00772 3.82877 R5 4.51811 -0.00016 -0.00214 0.00000 -0.00215 4.51597 R6 4.69888 0.00219 0.00391 0.00000 0.00390 4.70278 R7 4.51681 0.00153 -0.00045 0.00000 -0.00044 4.51637 R8 4.69668 0.00189 -0.01162 0.00000 -0.01161 4.68506 R9 2.06297 -0.00114 0.00657 0.00000 0.00657 2.06953 R10 2.72815 -0.01150 -0.02448 0.00000 -0.02449 2.70366 R11 2.07274 -0.00470 -0.00710 0.00000 -0.00710 2.06564 R12 2.08697 -0.00823 -0.01680 0.00000 -0.01680 2.07017 R13 3.56426 -0.00305 0.00453 0.00000 0.00453 3.56879 R14 4.43345 -0.00217 0.00071 0.00000 0.00071 4.43417 R15 4.53248 -0.00443 -0.00923 0.00000 -0.00923 4.52324 R16 4.42954 -0.00016 0.00516 0.00000 0.00517 4.43470 R17 4.52256 -0.00060 0.01685 0.00000 0.01685 4.53942 R18 2.05866 -0.00150 -0.00155 0.00000 -0.00155 2.05711 R19 2.06408 -0.00339 -0.00646 0.00000 -0.00645 2.05762 R20 2.66187 -0.01751 -0.02418 0.00000 -0.02418 2.63769 R21 2.06341 -0.00141 0.00631 0.00000 0.00631 2.06972 R22 2.73391 -0.01431 -0.02796 0.00000 -0.02795 2.70596 R23 2.06024 0.00101 0.00201 0.00000 0.00201 2.06225 R24 2.07126 -0.00073 -0.00028 0.00000 -0.00028 2.07098 A1 1.97183 0.00007 0.00340 0.00000 0.00340 1.97523 A2 2.07488 0.00103 -0.00070 0.00000 -0.00070 2.07418 A3 2.08462 0.00031 -0.00862 0.00000 -0.00861 2.07600 A4 2.06134 0.00022 -0.00529 0.00000 -0.00529 2.05605 A5 2.08305 0.00108 0.00999 0.00000 0.00998 2.09303 A6 2.05491 -0.00123 -0.00428 0.00000 -0.00428 2.05063 A7 2.03912 -0.00152 -0.00047 0.00000 -0.00047 2.03865 A8 2.03811 -0.00045 0.00336 0.00000 0.00337 2.04148 A9 1.94888 0.00001 0.00286 0.00000 0.00286 1.95174 A10 1.97282 0.00101 0.00230 0.00000 0.00230 1.97513 A11 2.08001 -0.00063 -0.00289 0.00000 -0.00289 2.07712 A12 2.08299 -0.00004 0.00016 0.00000 0.00016 2.08315 A13 2.05513 0.00128 0.00059 0.00000 0.00059 2.05572 A14 2.09229 -0.00147 0.00246 0.00000 0.00247 2.09475 A15 2.05284 -0.00007 -0.00360 0.00000 -0.00361 2.04923 A16 2.04120 -0.00251 -0.00510 0.00000 -0.00509 2.03611 A17 2.04777 -0.00388 -0.01156 0.00000 -0.01156 2.03621 A18 1.94109 0.00164 0.00743 0.00000 0.00744 1.94853 D1 2.88926 0.00142 -0.00219 0.00000 -0.00218 2.88708 D2 -0.69016 0.00128 -0.00230 0.00000 -0.00230 -0.69246 D3 0.35135 -0.00114 0.00710 0.00000 0.00710 0.35845 D4 3.05512 -0.00128 0.00699 0.00000 0.00699 3.06210 D5 0.76289 0.00105 -0.00103 0.00000 -0.00103 0.76186 D6 3.13551 -0.00139 0.00743 0.00000 0.00743 -3.14024 D7 -2.81493 0.00127 -0.00141 0.00000 -0.00141 -2.81634 D8 -0.44232 -0.00117 0.00705 0.00000 0.00706 -0.43526 D9 2.89175 0.00020 -0.00235 0.00000 -0.00236 2.88939 D10 -0.68588 -0.00046 -0.00462 0.00000 -0.00463 -0.69051 D11 0.34538 -0.00075 -0.00234 0.00000 -0.00234 0.34304 D12 3.05093 -0.00141 -0.00461 0.00000 -0.00461 3.04632 D13 0.76073 0.00244 0.00304 0.00000 0.00304 0.76377 D14 3.13499 -0.00289 -0.00527 0.00000 -0.00527 3.12972 D15 -2.81635 0.00211 0.00180 0.00000 0.00180 -2.81455 D16 -0.44209 -0.00322 -0.00651 0.00000 -0.00651 -0.44860 Item Value Threshold Converged? Maximum Force 0.017506 0.000450 NO RMS Force 0.003995 0.000300 NO Maximum Displacement 0.050588 0.001800 NO RMS Displacement 0.016744 0.001200 NO Predicted change in Energy=-1.027821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003951 -0.005184 -0.011779 2 1 0 0.015022 -0.014010 1.077733 3 1 0 1.001971 0.007815 -0.450941 4 6 0 -1.029053 0.658052 -0.667289 5 1 0 -0.904233 0.869443 -1.734568 6 6 0 -2.365118 0.573368 -0.162610 7 1 0 -2.491322 0.677215 0.918192 8 1 0 -3.140710 1.113038 -0.716961 9 6 0 -0.487149 -1.960309 -0.215190 10 1 0 -0.331061 -1.995108 -1.291957 11 1 0 0.305894 -2.448974 0.348616 12 6 0 -1.791739 -1.980686 0.280693 13 1 0 -1.929301 -2.187769 1.347354 14 6 0 -2.823310 -1.245005 -0.386438 15 1 0 -2.845832 -1.311073 -1.475498 16 1 0 -3.829447 -1.308831 0.043263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089603 0.000000 3 H 1.090448 1.819721 0.000000 4 C 1.391644 2.141695 2.143519 0.000000 5 H 2.134895 3.087807 2.454326 1.095149 0.000000 6 C 2.443351 2.747459 3.426409 1.430714 2.166310 7 H 2.748983 2.604805 3.811262 2.156931 3.097248 8 H 3.411246 3.801290 4.295822 2.160688 2.469148 9 C 2.026097 2.389959 2.479228 2.711802 3.238822 10 H 2.389746 3.108046 2.548723 2.813657 2.954672 11 H 2.488606 2.558372 2.675748 3.530971 4.100726 12 C 2.685637 2.787018 3.506314 2.905735 3.601691 13 H 3.216890 2.928876 4.080050 3.601101 4.460444 14 C 3.109812 3.422758 4.025729 2.630563 3.157721 15 H 3.459636 4.047943 4.194612 2.798454 2.931139 16 H 4.049378 4.186481 5.031937 3.495099 4.057393 6 7 8 9 10 6 C 0.000000 7 H 1.093090 0.000000 8 H 1.095486 1.812559 0.000000 9 C 3.154212 3.501115 4.091286 0.000000 10 H 3.465528 4.085683 4.229104 1.088578 0.000000 11 H 4.065736 4.233426 5.069760 1.088847 1.817467 12 C 2.654895 2.821393 3.519398 1.395805 2.146396 13 H 3.177075 2.950963 4.077282 2.138478 3.091513 14 C 1.888523 2.346744 2.402156 2.449211 2.755707 15 H 2.346460 3.131888 2.557078 2.751957 2.612597 16 H 2.393598 2.549599 2.630161 3.414993 3.806900 11 12 13 14 15 11 H 0.000000 12 C 2.150343 0.000000 13 H 2.462074 1.095250 0.000000 14 C 3.432457 1.431931 2.166585 0.000000 15 H 3.815178 2.154924 3.094692 1.091295 0.000000 16 H 4.300490 2.158706 2.466523 1.095914 1.809458 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 -0.336572 1.515414 0.257466 2 1 0 -0.145629 1.512917 1.330206 3 1 0 -0.233966 2.502543 -0.194335 4 6 0 -1.281581 0.633561 -0.258255 5 1 0 -1.639362 0.807555 -1.278583 6 6 0 -1.367582 -0.699754 0.253427 7 1 0 -1.312998 -0.815641 1.338985 8 1 0 -2.127770 -1.353305 -0.188246 9 6 0 1.430029 0.665679 -0.254533 10 1 0 1.314894 0.823923 -1.325376 11 1 0 2.145690 1.345910 0.204491 12 6 0 1.286242 -0.624475 0.258398 13 1 0 1.637352 -0.810159 1.279092 14 6 0 0.269448 -1.491096 -0.256894 15 1 0 0.148928 -1.514010 -1.341271 16 1 0 0.212953 -2.495705 0.177384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4943752 4.0843395 2.4591168 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4416378579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.557971156 A.U. after 15 cycles Convg = 0.6059D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003917581 0.010710829 0.001741689 2 1 0.000032957 -0.000438272 -0.001463988 3 1 -0.000526503 0.000144684 0.000436028 4 6 -0.001427742 0.000615708 -0.001421411 5 1 -0.000731943 -0.000532913 0.002983428 6 6 -0.000192988 -0.009090731 -0.002488455 7 1 0.000226426 0.000372042 -0.002195338 8 1 0.001927218 -0.001764046 0.001928380 9 6 -0.007443535 -0.007835589 -0.000701122 10 1 -0.000176350 0.000379760 0.000747847 11 1 -0.000081019 -0.000245101 0.000419010 12 6 0.000373956 0.000607425 -0.000127523 13 1 0.000260779 0.000713172 -0.003108821 14 6 0.001173513 0.006476207 0.003998057 15 1 -0.000176489 -0.000174122 0.000978424 16 1 0.002844138 0.000060945 -0.001726207 ------------------------------------------------------------------- Cartesian Forces: Max 0.010710829 RMS 0.003078632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004345849 RMS 0.001850006 Search for a local minimum. Step number 32 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 25 24 26 27 28 29 31 30 32 Eigenvalues --- -0.02385 -0.00014 0.00001 0.00014 0.00764 Eigenvalues --- 0.01705 0.02155 0.02251 0.02277 0.02375 Eigenvalues --- 0.02427 0.02826 0.02976 0.03218 0.03293 Eigenvalues --- 0.05566 0.10656 0.12755 0.13672 0.14363 Eigenvalues --- 0.14929 0.15323 0.15417 0.15851 0.16005 Eigenvalues --- 0.16153 0.18734 0.21789 0.25756 0.29327 Eigenvalues --- 0.32796 0.33670 0.33804 0.35403 0.36449 Eigenvalues --- 0.36512 0.36963 0.37722 0.40677 0.45449 Eigenvalues --- 0.46960 0.496291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.57246262D-02. Quartic linear search produced a step of -0.60253. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.00430972 RMS(Int)= 0.00002220 Iteration 2 RMS(Cart)= 0.00001956 RMS(Int)= 0.00001344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 -0.00191 -0.00064 -0.00080 -0.00145 2.05760 R2 2.06065 -0.00309 0.00010 -0.00044 -0.00034 2.06030 R3 2.62983 -0.00123 0.00015 -0.00262 -0.00247 2.62735 R4 3.82877 0.00417 -0.00055 0.01696 0.01640 3.84517 R5 4.51597 0.00023 -0.00015 0.00815 0.00800 4.52397 R6 4.70278 -0.00001 0.00028 0.01064 0.01092 4.71371 R7 4.51637 0.00085 -0.00003 0.00824 0.00821 4.52458 R8 4.68506 0.00408 -0.00082 0.01192 0.01110 4.69616 R9 2.06953 -0.00310 0.00046 -0.00157 -0.00110 2.06843 R10 2.70366 -0.00272 -0.00173 0.00431 0.00258 2.70624 R11 2.06564 -0.00137 -0.00050 0.00004 -0.00046 2.06518 R12 2.07017 -0.00063 -0.00119 0.00007 -0.00112 2.06905 R13 3.56879 -0.00227 0.00032 -0.02216 -0.02182 3.54697 R14 4.43417 -0.00114 0.00005 -0.00242 -0.00237 4.43180 R15 4.52324 -0.00007 -0.00065 -0.01305 -0.01370 4.50954 R16 4.43470 -0.00128 0.00037 -0.00399 -0.00363 4.43108 R17 4.53942 -0.00398 0.00119 -0.01543 -0.01424 4.52517 R18 2.05711 -0.00090 -0.00011 -0.00086 -0.00097 2.05614 R19 2.05762 0.00027 -0.00046 -0.00051 -0.00097 2.05665 R20 2.63769 -0.00412 -0.00171 -0.00408 -0.00580 2.63189 R21 2.06972 -0.00320 0.00045 -0.00156 -0.00112 2.06861 R22 2.70596 -0.00435 -0.00198 0.00452 0.00254 2.70850 R23 2.06225 -0.00026 0.00014 0.00118 0.00132 2.06357 R24 2.07098 -0.00325 -0.00002 0.00043 0.00041 2.07139 A1 1.97523 -0.00056 0.00024 0.00030 0.00051 1.97574 A2 2.07418 0.00058 -0.00005 0.00356 0.00349 2.07767 A3 2.07600 0.00223 -0.00061 0.00301 0.00238 2.07838 A4 2.05605 0.00097 -0.00038 0.00110 0.00072 2.05677 A5 2.09303 -0.00069 0.00071 0.00045 0.00115 2.09419 A6 2.05063 -0.00043 -0.00030 -0.00049 -0.00080 2.04983 A7 2.03865 -0.00100 -0.00003 -0.00282 -0.00288 2.03578 A8 2.04148 -0.00169 0.00024 -0.00387 -0.00366 2.03782 A9 1.95174 -0.00022 0.00020 -0.00276 -0.00259 1.94916 A10 1.97513 0.00035 0.00016 0.00074 0.00088 1.97600 A11 2.07712 0.00031 -0.00020 0.00328 0.00305 2.08017 A12 2.08315 -0.00054 0.00001 0.00228 0.00228 2.08542 A13 2.05572 0.00035 0.00004 0.00050 0.00054 2.05627 A14 2.09475 -0.00074 0.00017 0.00107 0.00123 2.09599 A15 2.04923 0.00029 -0.00025 -0.00006 -0.00032 2.04891 A16 2.03611 -0.00094 -0.00036 -0.00252 -0.00291 2.03320 A17 2.03621 0.00033 -0.00082 -0.00341 -0.00426 2.03195 A18 1.94853 -0.00031 0.00052 -0.00312 -0.00264 1.94590 D1 2.88708 0.00130 -0.00016 0.00520 0.00506 2.89213 D2 -0.69246 0.00083 -0.00016 0.00769 0.00754 -0.68492 D3 0.35845 -0.00241 0.00050 -0.00688 -0.00639 0.35207 D4 3.06210 -0.00288 0.00050 -0.00440 -0.00391 3.05819 D5 0.76186 0.00139 -0.00007 0.00222 0.00214 0.76401 D6 -3.14024 -0.00240 0.00052 -0.01092 -0.01039 3.13256 D7 -2.81634 0.00127 -0.00010 0.00509 0.00498 -2.81136 D8 -0.43526 -0.00252 0.00050 -0.00805 -0.00755 -0.44281 D9 2.88939 0.00051 -0.00016 0.00538 0.00522 2.89461 D10 -0.69051 0.00033 -0.00033 0.00908 0.00876 -0.68175 D11 0.34304 0.00019 -0.00017 -0.00635 -0.00652 0.33652 D12 3.04632 0.00001 -0.00033 -0.00264 -0.00298 3.04335 D13 0.76377 0.00103 0.00021 0.00141 0.00161 0.76538 D14 3.12972 -0.00024 -0.00037 -0.01107 -0.01143 3.11828 D15 -2.81455 0.00087 0.00013 0.00524 0.00535 -2.80920 D16 -0.44860 -0.00040 -0.00046 -0.00724 -0.00769 -0.45629 Item Value Threshold Converged? Maximum Force 0.004346 0.000450 NO RMS Force 0.001850 0.000300 NO Maximum Displacement 0.011438 0.001800 NO RMS Displacement 0.004309 0.001200 NO Predicted change in Energy=-4.087597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004906 -0.001160 -0.011066 2 1 0 0.017188 -0.013935 1.077627 3 1 0 1.002070 0.009497 -0.451779 4 6 0 -1.030772 0.654996 -0.666705 5 1 0 -0.908325 0.865193 -1.733898 6 6 0 -2.367461 0.567932 -0.160215 7 1 0 -2.490292 0.678054 0.920106 8 1 0 -3.140384 1.112117 -0.712705 9 6 0 -0.488977 -1.964491 -0.215359 10 1 0 -0.330541 -1.996019 -1.291365 11 1 0 0.303840 -2.451182 0.349477 12 6 0 -1.790546 -1.976771 0.280102 13 1 0 -1.929295 -2.182009 1.346359 14 6 0 -2.821167 -1.238952 -0.389019 15 1 0 -2.843984 -1.312376 -1.478304 16 1 0 -3.827694 -1.308910 0.039364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088837 0.000000 3 H 1.090265 1.819237 0.000000 4 C 1.390336 2.142052 2.143667 0.000000 5 H 2.133707 3.087736 2.454720 1.094566 0.000000 6 C 2.444225 2.749068 3.427914 1.432078 2.166545 7 H 2.748532 2.605978 3.811251 2.156085 3.095380 8 H 3.409477 3.800467 4.294622 2.159060 2.466961 9 C 2.034778 2.394302 2.485103 2.712741 3.238660 10 H 2.393982 3.108326 2.550068 2.812188 2.952321 11 H 2.494386 2.559794 2.680387 3.530178 4.099773 12 C 2.685417 2.785080 3.504228 2.898257 3.593225 13 H 3.215562 2.926014 4.077855 3.592822 4.451494 14 C 3.108322 3.421692 4.022400 2.621004 3.145646 15 H 3.462405 4.050314 4.194429 2.795887 2.924707 16 H 4.049885 4.187847 5.030510 3.489732 4.048937 6 7 8 9 10 6 C 0.000000 7 H 1.092845 0.000000 8 H 1.094894 1.810277 0.000000 9 C 3.153555 3.503939 4.091800 0.000000 10 H 3.464446 4.087272 4.229725 1.088064 0.000000 11 H 4.063334 4.233782 5.068334 1.088332 1.817134 12 C 2.646171 2.819103 3.514108 1.392737 2.145109 13 H 3.166060 2.945568 4.069121 2.135602 3.090015 14 C 1.876974 2.344824 2.394619 2.448607 2.755103 15 H 2.345206 3.136763 2.559719 2.750699 2.611457 16 H 2.386346 2.551935 2.626665 3.411994 3.804344 11 12 13 14 15 11 H 0.000000 12 C 2.148565 0.000000 13 H 2.460309 1.094659 0.000000 14 C 3.432280 1.433276 2.167102 0.000000 15 H 3.813982 2.154796 3.093807 1.091996 0.000000 16 H 4.297735 2.157305 2.464641 1.096130 1.808594 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 -0.260215 1.533204 0.257232 2 1 0 -0.066870 1.521805 1.328704 3 1 0 -0.103703 2.511862 -0.197092 4 6 0 -1.243523 0.697434 -0.260096 5 1 0 -1.590011 0.886542 -1.281007 6 6 0 -1.397471 -0.630328 0.253904 7 1 0 -1.355470 -0.743256 1.340086 8 1 0 -2.193806 -1.239819 -0.185600 9 6 0 1.466960 0.586899 -0.254330 10 1 0 1.358979 0.753148 -1.324183 11 1 0 2.215059 1.229254 0.206315 12 6 0 1.248050 -0.688640 0.260252 13 1 0 1.585736 -0.892365 1.281399 14 6 0 0.185597 -1.499671 -0.257145 15 1 0 0.072123 -1.519154 -1.343054 16 1 0 0.081574 -2.501406 0.175533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4944759 4.0948846 2.4638853 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5865430489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.558378212 A.U. after 11 cycles Convg = 0.2642D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003638672 0.012214944 0.000803951 2 1 -0.000130500 -0.000527515 -0.001041208 3 1 -0.000494095 0.000163314 0.000294475 4 6 0.000143606 0.001078385 -0.000964016 5 1 -0.000613754 -0.000467391 0.002645178 6 6 -0.000569798 -0.010280883 -0.002865323 7 1 0.000120434 0.000125812 -0.001881788 8 1 0.001514071 -0.001613389 0.001673574 9 6 -0.007344655 -0.008829738 -0.000693316 10 1 -0.000166960 0.000561239 0.000476518 11 1 0.000131514 -0.000380725 0.000634274 12 6 0.000348283 -0.000515233 0.000073947 13 1 0.000200434 0.000625865 -0.002740692 14 6 0.000544668 0.007591318 0.004112481 15 1 -0.000135524 0.000080119 0.001270886 16 1 0.002813603 0.000173879 -0.001798940 ------------------------------------------------------------------- Cartesian Forces: Max 0.012214944 RMS 0.003321492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005001229 RMS 0.001870173 Search for a local minimum. Step number 33 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 25 24 26 27 28 29 31 30 32 33 Trust test= 9.96D-01 RLast= 4.90D-02 DXMaxT set to 7.07D-02 Eigenvalues --- -0.03307 0.00000 0.00001 0.00004 0.00213 Eigenvalues --- 0.01605 0.02121 0.02248 0.02262 0.02371 Eigenvalues --- 0.02419 0.02737 0.02939 0.03204 0.03428 Eigenvalues --- 0.04845 0.07062 0.11723 0.13608 0.14153 Eigenvalues --- 0.14773 0.15189 0.15430 0.15594 0.16047 Eigenvalues --- 0.16433 0.17811 0.19906 0.21843 0.28411 Eigenvalues --- 0.31449 0.32897 0.33638 0.34864 0.35283 Eigenvalues --- 0.36331 0.36508 0.37332 0.38472 0.42362 Eigenvalues --- 0.45933 0.478311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.48092973D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.017 Iteration 1 RMS(Cart)= 0.00683348 RMS(Int)= 0.00005196 Iteration 2 RMS(Cart)= 0.00004981 RMS(Int)= 0.00003184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 -0.00138 0.00000 0.00059 0.00059 2.05819 R2 2.06030 -0.00329 0.00000 0.00169 0.00169 2.06200 R3 2.62735 -0.00207 0.00000 0.00123 0.00123 2.62858 R4 3.84517 0.00500 0.00000 0.03524 0.03525 3.88042 R5 4.52397 0.00010 0.00000 0.00531 0.00530 4.52927 R6 4.71371 0.00041 0.00000 0.02395 0.02394 4.73765 R7 4.52458 0.00065 0.00000 0.00627 0.00628 4.53085 R8 4.69616 0.00457 0.00000 0.02014 0.02013 4.71630 R9 2.06843 -0.00274 0.00000 -0.00095 -0.00095 2.06748 R10 2.70624 -0.00171 0.00000 0.00652 0.00652 2.71276 R11 2.06518 -0.00069 0.00000 0.00156 0.00157 2.06675 R12 2.06905 -0.00009 0.00000 -0.00246 -0.00245 2.06660 R13 3.54697 -0.00217 0.00000 -0.01727 -0.01724 3.52973 R14 4.43180 -0.00168 0.00000 -0.01350 -0.01350 4.41829 R15 4.50954 0.00021 0.00000 -0.01136 -0.01137 4.49817 R16 4.43108 -0.00190 0.00000 -0.01813 -0.01814 4.41293 R17 4.52517 -0.00403 0.00000 -0.00735 -0.00737 4.51781 R18 2.05614 -0.00057 0.00000 0.00064 0.00064 2.05679 R19 2.05665 0.00035 0.00000 -0.00136 -0.00136 2.05529 R20 2.63189 -0.00339 0.00000 -0.00378 -0.00378 2.62811 R21 2.06861 -0.00281 0.00000 -0.00086 -0.00086 2.06775 R22 2.70850 -0.00332 0.00000 0.00634 0.00634 2.71484 R23 2.06357 -0.00023 0.00000 0.00498 0.00498 2.06855 R24 2.07139 -0.00344 0.00000 0.00173 0.00173 2.07312 A1 1.97574 -0.00043 0.00000 -0.00113 -0.00121 1.97453 A2 2.07767 0.00036 0.00000 0.00544 0.00537 2.08304 A3 2.07838 0.00240 0.00000 0.00655 0.00648 2.08486 A4 2.05677 0.00116 0.00000 0.00206 0.00206 2.05883 A5 2.09419 -0.00136 0.00000 -0.00406 -0.00406 2.09013 A6 2.04983 -0.00012 0.00000 0.00102 0.00102 2.05085 A7 2.03578 -0.00121 0.00000 -0.00409 -0.00411 2.03167 A8 2.03782 -0.00161 0.00000 0.00069 0.00067 2.03849 A9 1.94916 -0.00025 0.00000 -0.00427 -0.00429 1.94486 A10 1.97600 0.00041 0.00000 0.00023 0.00011 1.97612 A11 2.08017 0.00024 0.00000 0.00425 0.00415 2.08432 A12 2.08542 -0.00037 0.00000 0.00815 0.00805 2.09347 A13 2.05627 0.00055 0.00000 0.00280 0.00280 2.05906 A14 2.09599 -0.00129 0.00000 -0.00241 -0.00241 2.09358 A15 2.04891 0.00048 0.00000 0.00000 0.00000 2.04891 A16 2.03320 -0.00114 0.00000 -0.00385 -0.00387 2.02933 A17 2.03195 0.00072 0.00000 0.00010 0.00007 2.03202 A18 1.94590 -0.00041 0.00000 -0.00563 -0.00566 1.94024 D1 2.89213 0.00144 0.00000 0.00784 0.00786 2.89999 D2 -0.68492 0.00064 0.00000 0.00568 0.00570 -0.67922 D3 0.35207 -0.00260 0.00000 -0.01125 -0.01127 0.34080 D4 3.05819 -0.00340 0.00000 -0.01341 -0.01343 3.04477 D5 0.76401 0.00174 0.00000 0.00585 0.00585 0.76986 D6 3.13256 -0.00216 0.00000 -0.00548 -0.00548 3.12708 D7 -2.81136 0.00126 0.00000 0.00396 0.00396 -2.80740 D8 -0.44281 -0.00264 0.00000 -0.00737 -0.00737 -0.45018 D9 2.89461 0.00073 0.00000 0.01006 0.01008 2.90469 D10 -0.68175 0.00022 0.00000 0.01106 0.01108 -0.67066 D11 0.33652 0.00006 0.00000 -0.01363 -0.01366 0.32286 D12 3.04335 -0.00045 0.00000 -0.01263 -0.01265 3.03069 D13 0.76538 0.00133 0.00000 0.00464 0.00463 0.77001 D14 3.11828 0.00016 0.00000 -0.00907 -0.00907 3.10922 D15 -2.80920 0.00084 0.00000 0.00632 0.00631 -2.80288 D16 -0.45629 -0.00033 0.00000 -0.00739 -0.00738 -0.46368 Item Value Threshold Converged? Maximum Force 0.005001 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.021100 0.001800 NO RMS Displacement 0.006835 0.001200 NO Predicted change in Energy=-6.578990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005140 0.006922 -0.013606 2 1 0 0.015339 -0.017491 1.075220 3 1 0 1.004473 0.007742 -0.451747 4 6 0 -1.030523 0.662544 -0.671179 5 1 0 -0.907553 0.876048 -1.737137 6 6 0 -2.370233 0.565852 -0.164653 7 1 0 -2.490588 0.676969 0.916687 8 1 0 -3.144504 1.111635 -0.711078 9 6 0 -0.491372 -1.975656 -0.212191 10 1 0 -0.330519 -1.994736 -1.288476 11 1 0 0.307097 -2.455277 0.349335 12 6 0 -1.790302 -1.982057 0.284684 13 1 0 -1.931458 -2.189806 1.349671 14 6 0 -2.818072 -1.234109 -0.384777 15 1 0 -2.840594 -1.311517 -1.476433 16 1 0 -3.827766 -1.305080 0.038302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089147 0.000000 3 H 1.091162 1.819519 0.000000 4 C 1.390986 2.146202 2.148982 0.000000 5 H 2.135170 3.091843 2.462118 1.094062 0.000000 6 C 2.444917 2.751096 3.432572 1.435529 2.169876 7 H 2.746465 2.605202 3.812601 2.157155 3.096517 8 H 3.409856 3.801367 4.301144 2.161525 2.472296 9 C 2.053430 2.397623 2.495758 2.731566 3.260504 10 H 2.396789 3.100996 2.547987 2.816416 2.962375 11 H 2.507056 2.560242 2.682262 3.542807 4.114179 12 C 2.696039 2.782950 3.508903 2.912877 3.610508 13 H 3.230255 2.929897 4.085831 3.609906 4.469477 14 C 3.106196 3.411740 4.019767 2.621955 3.151464 15 H 3.460687 4.042499 4.192251 2.796732 2.930880 16 H 4.051569 4.183603 5.031320 3.492774 4.054275 6 7 8 9 10 6 C 0.000000 7 H 1.093676 0.000000 8 H 1.093597 1.807251 0.000000 9 C 3.160956 3.508226 4.101142 0.000000 10 H 3.461217 4.082481 4.231009 1.088406 0.000000 11 H 4.069337 4.237912 5.075518 1.087612 1.816886 12 C 2.651426 2.821391 3.520842 1.390736 2.146150 13 H 3.174799 2.952711 4.076479 2.135210 3.092066 14 C 1.867853 2.335224 2.390721 2.448103 2.753751 15 H 2.338060 3.131071 2.559257 2.749225 2.608178 16 H 2.380331 2.547179 2.620864 3.412322 3.803511 11 12 13 14 15 11 H 0.000000 12 C 2.151093 0.000000 13 H 2.466227 1.094204 0.000000 14 C 3.434654 1.436633 2.169735 0.000000 15 H 3.814391 2.157376 3.095930 1.094629 0.000000 16 H 4.303113 2.161078 2.469497 1.097048 1.808030 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 -0.340542 1.520450 0.259667 2 1 0 -0.132789 1.512127 1.328784 3 1 0 -0.222081 2.506480 -0.192380 4 6 0 -1.284046 0.639398 -0.258394 5 1 0 -1.645143 0.814642 -1.276172 6 6 0 -1.363957 -0.699951 0.251999 7 1 0 -1.313655 -0.810055 1.338955 8 1 0 -2.132293 -1.347190 -0.180082 9 6 0 1.447488 0.652492 -0.256256 10 1 0 1.316846 0.820060 -1.323720 11 1 0 2.159043 1.336075 0.201241 12 6 0 1.286519 -0.629271 0.258835 13 1 0 1.638384 -0.821231 1.276982 14 6 0 0.253278 -1.484579 -0.255727 15 1 0 0.141125 -1.507998 -1.344344 16 1 0 0.198127 -2.494149 0.169996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4976519 4.0670859 2.4536514 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2988081405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.558921874 A.U. after 12 cycles Convg = 0.6385D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003132812 0.014594698 0.000074004 2 1 -0.000499524 -0.000234912 -0.001479801 3 1 -0.001229852 0.000566544 0.000236368 4 6 0.001824706 -0.001929198 0.001150872 5 1 -0.000491348 -0.000479457 0.002388775 6 6 -0.000153520 -0.012242202 -0.000870073 7 1 0.000351465 0.000574757 -0.002250994 8 1 0.000971421 -0.001344710 0.000915578 9 6 -0.008173218 -0.009512795 -0.001657171 10 1 -0.000498663 0.000423517 0.000859085 11 1 0.000119383 -0.000733576 0.001125356 12 6 0.001209804 0.000972386 -0.000692468 13 1 0.000294651 0.000600807 -0.002455150 14 6 -0.000197659 0.008913992 0.001530663 15 1 -0.000055663 -0.000229675 0.002823176 16 1 0.003395206 0.000059825 -0.001698220 ------------------------------------------------------------------- Cartesian Forces: Max 0.014594698 RMS 0.003758873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005567183 RMS 0.002210075 Search for a local minimum. Step number 34 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 25 24 26 27 28 29 31 30 32 33 34 Trust test= 8.26D-01 RLast= 7.07D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00000 0.00002 0.00010 0.00113 0.01557 Eigenvalues --- 0.01876 0.02215 0.02254 0.02320 0.02418 Eigenvalues --- 0.02664 0.02895 0.03193 0.03339 0.03692 Eigenvalues --- 0.06724 0.08359 0.13851 0.13988 0.14414 Eigenvalues --- 0.15277 0.15373 0.15726 0.15954 0.16160 Eigenvalues --- 0.17063 0.18454 0.22961 0.24794 0.30787 Eigenvalues --- 0.33016 0.33631 0.33865 0.35084 0.35878 Eigenvalues --- 0.36509 0.36854 0.38735 0.41913 0.45985 Eigenvalues --- 0.47640 1.477661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.06108552D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.106 Iteration 1 RMS(Cart)= 0.00912255 RMS(Int)= 0.00010323 Iteration 2 RMS(Cart)= 0.00010881 RMS(Int)= 0.00006130 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 -0.00209 0.00000 0.00147 0.00148 2.05967 R2 2.06200 -0.00414 0.00000 -0.00107 -0.00106 2.06094 R3 2.62858 -0.00557 0.00000 -0.00683 -0.00682 2.62177 R4 3.88042 0.00455 0.00000 0.04937 0.04936 3.92978 R5 4.52927 0.00067 0.00000 0.01104 0.01107 4.54034 R6 4.73765 0.00012 0.00000 0.02723 0.02725 4.76490 R7 4.53085 0.00118 0.00000 0.00977 0.00974 4.54060 R8 4.71630 0.00496 0.00000 0.02961 0.02959 4.74589 R9 2.06748 -0.00248 0.00000 -0.00180 -0.00180 2.06568 R10 2.71276 -0.00191 0.00000 0.00217 0.00219 2.71494 R11 2.06675 -0.00159 0.00000 0.00210 0.00209 2.06884 R12 2.06660 0.00171 0.00000 -0.00530 -0.00527 2.06133 R13 3.52973 -0.00373 0.00000 -0.02522 -0.02515 3.50458 R14 4.41829 -0.00088 0.00000 -0.01912 -0.01914 4.39915 R15 4.49817 -0.00007 0.00000 -0.01325 -0.01325 4.48492 R16 4.41293 -0.00100 0.00000 -0.02932 -0.02932 4.38362 R17 4.51781 -0.00539 0.00000 -0.01533 -0.01537 4.50243 R18 2.05679 -0.00128 0.00000 -0.00097 -0.00098 2.05581 R19 2.05529 0.00092 0.00000 -0.00397 -0.00398 2.05131 R20 2.62811 -0.00431 0.00000 -0.00953 -0.00955 2.61856 R21 2.06775 -0.00255 0.00000 -0.00129 -0.00129 2.06646 R22 2.71484 -0.00367 0.00000 0.00458 0.00457 2.71941 R23 2.06855 -0.00225 0.00000 0.00331 0.00332 2.07187 R24 2.07312 -0.00374 0.00000 0.00010 0.00011 2.07323 A1 1.97453 0.00008 0.00000 -0.00010 -0.00025 1.97428 A2 2.08304 0.00015 0.00000 0.00494 0.00479 2.08783 A3 2.08486 0.00204 0.00000 0.00984 0.00970 2.09456 A4 2.05883 0.00054 0.00000 0.00224 0.00222 2.06105 A5 2.09013 0.00011 0.00000 -0.00616 -0.00614 2.08399 A6 2.05085 -0.00067 0.00000 0.00142 0.00140 2.05225 A7 2.03167 -0.00099 0.00000 -0.00832 -0.00838 2.02329 A8 2.03849 -0.00273 0.00000 -0.00079 -0.00088 2.03761 A9 1.94486 0.00003 0.00000 -0.00598 -0.00606 1.93881 A10 1.97612 0.00085 0.00000 -0.00016 -0.00036 1.97575 A11 2.08432 0.00033 0.00000 0.00567 0.00550 2.08982 A12 2.09347 -0.00106 0.00000 0.01060 0.01043 2.10390 A13 2.05906 -0.00010 0.00000 0.00302 0.00303 2.06209 A14 2.09358 0.00000 0.00000 -0.00066 -0.00068 2.09290 A15 2.04891 0.00011 0.00000 -0.00229 -0.00228 2.04664 A16 2.02933 -0.00101 0.00000 -0.00524 -0.00528 2.02404 A17 2.03202 0.00006 0.00000 0.00183 0.00181 2.03383 A18 1.94024 -0.00008 0.00000 -0.00783 -0.00787 1.93237 D1 2.89999 0.00139 0.00000 0.01145 0.01146 2.91145 D2 -0.67922 0.00116 0.00000 0.00564 0.00566 -0.67357 D3 0.34080 -0.00291 0.00000 -0.01612 -0.01615 0.32465 D4 3.04477 -0.00314 0.00000 -0.02193 -0.02195 3.02282 D5 0.76986 0.00137 0.00000 0.01053 0.01050 0.78036 D6 3.12708 -0.00309 0.00000 -0.01036 -0.01037 3.11671 D7 -2.80740 0.00144 0.00000 0.00496 0.00494 -2.80246 D8 -0.45018 -0.00302 0.00000 -0.01594 -0.01593 -0.46611 D9 2.90469 0.00066 0.00000 0.01576 0.01582 2.92051 D10 -0.67066 0.00071 0.00000 0.01537 0.01544 -0.65522 D11 0.32286 0.00014 0.00000 -0.01613 -0.01618 0.30668 D12 3.03069 0.00019 0.00000 -0.01651 -0.01657 3.01412 D13 0.77001 0.00094 0.00000 0.00675 0.00676 0.77677 D14 3.10922 -0.00031 0.00000 -0.00989 -0.00987 3.09934 D15 -2.80288 0.00093 0.00000 0.00766 0.00766 -2.79522 D16 -0.46368 -0.00031 0.00000 -0.00898 -0.00897 -0.47265 Item Value Threshold Converged? Maximum Force 0.005567 0.000450 NO RMS Force 0.002210 0.000300 NO Maximum Displacement 0.029179 0.001800 NO RMS Displacement 0.009146 0.001200 NO Predicted change in Energy=-9.579990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005357 0.020562 -0.016999 2 1 0 0.009512 -0.019934 1.072173 3 1 0 1.006351 0.008665 -0.449757 4 6 0 -1.027403 0.672597 -0.675086 5 1 0 -0.902823 0.891489 -1.738786 6 6 0 -2.368244 0.557253 -0.172184 7 1 0 -2.484574 0.668874 0.910665 8 1 0 -3.142781 1.106803 -0.708792 9 6 0 -0.497995 -1.987944 -0.209515 10 1 0 -0.333962 -1.991862 -1.284957 11 1 0 0.307459 -2.456049 0.347659 12 6 0 -1.791073 -1.987039 0.288551 13 1 0 -1.934198 -2.194577 1.352617 14 6 0 -2.816825 -1.230264 -0.379272 15 1 0 -2.841430 -1.315067 -1.472099 16 1 0 -3.828807 -1.301525 0.038402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089932 0.000000 3 H 1.090601 1.819554 0.000000 4 C 1.387379 2.146557 2.151217 0.000000 5 H 2.132569 3.092658 2.466965 1.093111 0.000000 6 C 2.438462 2.745049 3.430144 1.436687 2.171040 7 H 2.735072 2.592490 3.804363 2.153594 3.093717 8 H 3.401362 3.791876 4.299803 2.159744 2.474805 9 C 2.079548 2.402780 2.511418 2.752364 3.285374 10 H 2.402646 3.092335 2.548747 2.819956 2.973765 11 H 2.521477 2.558974 2.683122 3.551942 4.126020 12 C 2.711269 2.779509 3.514757 2.930094 3.631116 13 H 3.247238 2.930141 4.092634 3.626919 4.488241 14 C 3.108137 3.399967 4.019527 2.628768 3.164415 15 H 3.464883 4.034670 4.195578 2.806552 2.949272 16 H 4.056081 4.176584 5.033255 3.500584 4.065598 6 7 8 9 10 6 C 0.000000 7 H 1.094785 0.000000 8 H 1.090808 1.802127 0.000000 9 C 3.158678 3.501425 4.101417 0.000000 10 H 3.445948 4.065145 4.221748 1.087887 0.000000 11 H 4.063202 4.228187 5.070913 1.085506 1.814477 12 C 2.649306 2.814576 3.520464 1.385684 2.144557 13 H 3.175843 2.949167 4.075438 2.132049 3.091706 14 C 1.854543 2.319710 2.382586 2.445377 2.750438 15 H 2.327931 3.121046 2.557128 2.745645 2.603934 16 H 2.373320 2.539740 2.613231 3.409830 3.800236 11 12 13 14 15 11 H 0.000000 12 C 2.151116 0.000000 13 H 2.470492 1.093523 0.000000 14 C 3.433967 1.439049 2.169878 0.000000 15 H 3.811675 2.157472 3.094451 1.096388 0.000000 16 H 4.305492 2.164455 2.472701 1.097104 1.804635 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 -0.557128 1.460878 0.261716 2 1 0 -0.330825 1.473281 1.327824 3 1 0 -0.562060 2.455075 -0.186570 4 6 0 -1.370178 0.462596 -0.255201 5 1 0 -1.760219 0.589620 -1.268426 6 6 0 -1.247572 -0.877749 0.247304 7 1 0 -1.178878 -0.976566 1.335453 8 1 0 -1.924250 -1.623227 -0.172496 9 6 0 1.356688 0.836343 -0.259614 10 1 0 1.186058 0.989295 -1.323094 11 1 0 1.958544 1.617758 0.193688 12 6 0 1.366861 -0.449416 0.256952 13 1 0 1.744735 -0.594267 1.272837 14 6 0 0.449525 -1.434530 -0.251879 15 1 0 0.344670 -1.474881 -1.342496 16 1 0 0.533042 -2.444819 0.167618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147509 4.0370624 2.4451758 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2033987992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559872507 A.U. after 13 cycles Convg = 0.5031D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004196315 0.016352874 0.001602772 2 1 -0.000752443 -0.000125138 -0.002209570 3 1 -0.001042380 0.001037355 -0.000159196 4 6 0.003388431 -0.004852006 0.000877013 5 1 -0.000345339 -0.000351079 0.001743861 6 6 -0.002271038 -0.014081021 0.003316457 7 1 0.000413788 0.001178801 -0.002644937 8 1 -0.000447388 -0.000574472 -0.000313680 9 6 -0.008215614 -0.010710996 -0.003227569 10 1 -0.000807706 0.000499620 0.000650798 11 1 0.000695841 -0.001602339 0.002171921 12 6 0.001748296 0.001940167 -0.000147647 13 1 0.000454724 0.000400044 -0.001931167 14 6 -0.000666355 0.011429170 -0.002161608 15 1 0.000069467 -0.000611117 0.003596357 16 1 0.003581402 0.000070140 -0.001163805 ------------------------------------------------------------------- Cartesian Forces: Max 0.016352874 RMS 0.004410810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006115882 RMS 0.002451369 Search for a local minimum. Step number 35 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 4 5 7 6 9 8 10 11 12 13 15 14 16 18 17 19 20 21 23 22 25 24 26 27 28 29 31 30 32 33 34 35 Trust test= 9.92D-01 RLast= 1.00D-01 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41426. Iteration 1 RMS(Cart)= 0.01294585 RMS(Int)= 0.00026492 Iteration 2 RMS(Cart)= 0.00021520 RMS(Int)= 0.00020655 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05967 -0.00326 0.00210 0.00000 0.00214 2.06182 R2 2.06094 -0.00389 -0.00150 0.00000 -0.00147 2.05947 R3 2.62177 -0.00566 -0.00964 0.00000 -0.00960 2.61217 R4 3.92978 0.00385 0.06980 0.00000 0.06974 3.99952 R5 4.54034 0.00103 0.01565 0.00000 0.01575 4.55610 R6 4.76490 0.00049 0.03854 0.00000 0.03862 4.80352 R7 4.54060 0.00208 0.01378 0.00000 0.01369 4.55429 R8 4.74589 0.00515 0.04185 0.00000 0.04180 4.78769 R9 2.06568 -0.00180 -0.00254 0.00000 -0.00254 2.06314 R10 2.71494 0.00080 0.00309 0.00000 0.00315 2.71809 R11 2.06884 -0.00301 0.00296 0.00000 0.00296 2.07180 R12 2.06133 0.00422 -0.00745 0.00000 -0.00735 2.05398 R13 3.50458 -0.00596 -0.03557 0.00000 -0.03532 3.46926 R14 4.39915 0.00002 -0.02707 0.00000 -0.02715 4.37201 R15 4.48492 -0.00149 -0.01874 0.00000 -0.01875 4.46617 R16 4.38362 0.00076 -0.04146 0.00000 -0.04146 4.34215 R17 4.50243 -0.00612 -0.02174 0.00000 -0.02190 4.48054 R18 2.05581 -0.00129 -0.00139 0.00000 -0.00143 2.05437 R19 2.05131 0.00203 -0.00563 0.00000 -0.00567 2.04564 R20 2.61856 -0.00390 -0.01350 0.00000 -0.01355 2.60501 R21 2.06646 -0.00201 -0.00182 0.00000 -0.00182 2.06464 R22 2.71941 -0.00233 0.00646 0.00000 0.00642 2.72583 R23 2.07187 -0.00355 0.00470 0.00000 0.00475 2.07662 R24 2.07323 -0.00278 0.00015 0.00000 0.00016 2.07338 A1 1.97428 0.00044 -0.00036 0.00000 -0.00087 1.97341 A2 2.08783 0.00040 0.00678 0.00000 0.00628 2.09411 A3 2.09456 0.00149 0.01372 0.00000 0.01323 2.10779 A4 2.06105 -0.00048 0.00314 0.00000 0.00308 2.06413 A5 2.08399 0.00248 -0.00868 0.00000 -0.00859 2.07540 A6 2.05225 -0.00153 0.00198 0.00000 0.00190 2.05414 A7 2.02329 -0.00013 -0.01185 0.00000 -0.01204 2.01125 A8 2.03761 -0.00348 -0.00124 0.00000 -0.00155 2.03606 A9 1.93881 0.00010 -0.00857 0.00000 -0.00884 1.92996 A10 1.97575 0.00143 -0.00051 0.00000 -0.00120 1.97456 A11 2.08982 0.00029 0.00778 0.00000 0.00721 2.09703 A12 2.10390 -0.00158 0.01475 0.00000 0.01418 2.11807 A13 2.06209 -0.00076 0.00428 0.00000 0.00431 2.06640 A14 2.09290 0.00129 -0.00097 0.00000 -0.00104 2.09185 A15 2.04664 -0.00021 -0.00322 0.00000 -0.00318 2.04345 A16 2.02404 -0.00080 -0.00747 0.00000 -0.00761 2.01643 A17 2.03383 -0.00144 0.00255 0.00000 0.00246 2.03629 A18 1.93237 0.00045 -0.01113 0.00000 -0.01125 1.92112 D1 2.91145 0.00157 0.01620 0.00000 0.01622 2.92767 D2 -0.67357 0.00231 0.00800 0.00000 0.00805 -0.66552 D3 0.32465 -0.00325 -0.02284 0.00000 -0.02292 0.30173 D4 3.02282 -0.00251 -0.03104 0.00000 -0.03109 2.99173 D5 0.78036 0.00034 0.01485 0.00000 0.01473 0.79509 D6 3.11671 -0.00367 -0.01467 0.00000 -0.01470 3.10200 D7 -2.80246 0.00134 0.00699 0.00000 0.00692 -2.79553 D8 -0.46611 -0.00268 -0.02253 0.00000 -0.02251 -0.48862 D9 2.92051 0.00054 0.02238 0.00000 0.02259 2.94310 D10 -0.65522 0.00129 0.02183 0.00000 0.02202 -0.63320 D11 0.30668 -0.00020 -0.02289 0.00000 -0.02306 0.28362 D12 3.01412 0.00056 -0.02343 0.00000 -0.02362 2.99050 D13 0.77677 0.00048 0.00956 0.00000 0.00958 0.78635 D14 3.09934 -0.00134 -0.01396 0.00000 -0.01392 3.08542 D15 -2.79522 0.00109 0.01083 0.00000 0.01084 -2.78439 D16 -0.47265 -0.00073 -0.01269 0.00000 -0.01267 -0.48532 Item Value Threshold Converged? Maximum Force 0.006116 0.000450 NO RMS Force 0.002451 0.000300 NO Maximum Displacement 0.041483 0.001800 NO RMS Displacement 0.012994 0.001200 NO Predicted change in Energy=-1.252590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005577 0.039770 -0.021587 2 1 0 0.000985 -0.023393 1.067639 3 1 0 1.008591 0.010298 -0.446809 4 6 0 -1.023028 0.686852 -0.680380 5 1 0 -0.896116 0.913441 -1.740806 6 6 0 -2.365212 0.545106 -0.183075 7 1 0 -2.476045 0.657683 0.901835 8 1 0 -3.140087 1.099772 -0.705864 9 6 0 -0.507372 -2.005297 -0.205879 10 1 0 -0.339153 -1.987783 -1.279771 11 1 0 0.307511 -2.457392 0.344930 12 6 0 -1.792009 -1.994192 0.294002 13 1 0 -1.937797 -2.201435 1.356774 14 6 0 -2.814786 -1.224860 -0.371362 15 1 0 -2.842565 -1.320215 -1.465767 16 1 0 -3.829931 -1.296372 0.038741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091066 0.000000 3 H 1.089825 1.819329 0.000000 4 C 1.382299 2.146770 2.154009 0.000000 5 H 2.128864 3.093511 2.473460 1.091765 0.000000 6 C 2.429420 2.736122 3.426094 1.438353 2.172656 7 H 2.719002 2.574302 3.792180 2.148374 3.089520 8 H 3.389253 3.777981 4.297160 2.157102 2.478149 9 C 2.116454 2.410025 2.533538 2.781855 3.320565 10 H 2.410982 3.079749 2.550013 2.825001 2.989960 11 H 2.541912 2.557464 2.684746 3.564810 4.142647 12 C 2.732748 2.774417 3.522803 2.954446 3.660245 13 H 3.271021 2.930246 4.101935 3.650890 4.514703 14 C 3.110639 3.382722 4.018646 2.638282 3.182609 15 H 3.470897 4.023141 4.199993 2.820614 2.975487 16 H 4.062024 4.165936 5.035320 3.511270 4.081339 6 7 8 9 10 6 C 0.000000 7 H 1.096352 0.000000 8 H 1.086920 1.794740 0.000000 9 C 3.155415 3.492015 4.101540 0.000000 10 H 3.423914 4.040322 4.208040 1.087128 0.000000 11 H 4.054286 4.214501 5.063943 1.082504 1.810624 12 C 2.646545 2.805318 3.519895 1.378512 2.141866 13 H 3.177626 2.944696 4.074057 2.127550 3.090741 14 C 1.835851 2.297769 2.370997 2.441439 2.745181 15 H 2.313566 3.106759 2.553881 2.740398 2.597559 16 H 2.363397 2.529085 2.602274 3.406144 3.795005 11 12 13 14 15 11 H 0.000000 12 C 2.150612 0.000000 13 H 2.476035 1.092560 0.000000 14 C 3.432338 1.442447 2.170083 0.000000 15 H 3.807200 2.157475 3.092230 1.098902 0.000000 16 H 4.308150 2.169157 2.477200 1.097187 1.799724 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 -0.743276 1.384215 0.264686 2 1 0 -0.491956 1.415549 1.325949 3 1 0 -0.848917 2.374221 -0.178539 4 6 0 -1.431226 0.301668 -0.250648 5 1 0 -1.845613 0.384053 -1.257350 6 6 0 -1.124205 -1.015029 0.240173 7 1 0 -1.039934 -1.099750 1.329993 8 1 0 -1.713110 -1.835114 -0.162376 9 6 0 1.266105 0.982061 -0.264501 10 1 0 1.052389 1.117049 -1.321833 11 1 0 1.756620 1.837126 0.182795 12 6 0 1.419835 -0.285743 0.254476 13 1 0 1.816758 -0.387986 1.267238 14 6 0 0.610224 -1.369556 -0.246055 15 1 0 0.515786 -1.424418 -1.339516 16 1 0 0.813241 -2.366428 0.164858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5408135 3.9940174 2.4331945 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0844828458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.561096779 A.U. after 13 cycles Convg = 0.7638D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005764569 0.018385011 0.003838011 2 1 -0.001085982 0.000065323 -0.003272582 3 1 -0.000725300 0.001710504 -0.000717889 4 6 0.005267747 -0.008771523 0.000293221 5 1 -0.000152302 -0.000139858 0.000832034 6 6 -0.005105084 -0.016476851 0.009268954 7 1 0.000494894 0.002064093 -0.003172673 8 1 -0.002509887 0.000518701 -0.002026298 9 6 -0.007703815 -0.012080801 -0.005503598 10 1 -0.001188836 0.000563395 0.000300004 11 1 0.001614686 -0.002855986 0.003684673 12 6 0.001758092 0.003331257 0.000878713 13 1 0.000679618 0.000054890 -0.001208940 14 6 -0.001089651 0.014673210 -0.007519409 15 1 0.000173333 -0.001156168 0.004702108 16 1 0.003807918 0.000114801 -0.000376330 ------------------------------------------------------------------- Cartesian Forces: Max 0.018385011 RMS 0.005601048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009104413 RMS 0.003257036 Search for a local minimum. Step number 36 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 20 21 23 22 25 24 26 27 28 29 31 30 32 33 34 35 36 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00013. Iteration 1 RMS(Cart)= 0.01302012 RMS(Int)= 0.00028865 Iteration 2 RMS(Cart)= 0.00021186 RMS(Int)= 0.00023697 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06182 -0.00484 0.00214 0.00000 0.00219 2.06400 R2 2.05947 -0.00347 -0.00147 0.00000 -0.00144 2.05803 R3 2.61217 -0.00542 -0.00960 0.00000 -0.00955 2.60261 R4 3.99952 0.00274 0.06975 0.00000 0.06966 4.06917 R5 4.55610 0.00142 0.01576 0.00000 0.01587 4.57197 R6 4.80352 0.00110 0.03862 0.00000 0.03872 4.84224 R7 4.55429 0.00328 0.01369 0.00000 0.01360 4.56788 R8 4.78769 0.00537 0.04181 0.00000 0.04175 4.82944 R9 2.06314 -0.00085 -0.00254 0.00000 -0.00254 2.06059 R10 2.71809 0.00445 0.00315 0.00000 0.00322 2.72131 R11 2.07180 -0.00503 0.00296 0.00000 0.00296 2.07477 R12 2.05398 0.00770 -0.00735 0.00000 -0.00722 2.04676 R13 3.46926 -0.00910 -0.03533 0.00000 -0.03503 3.43423 R14 4.37201 0.00138 -0.02715 0.00000 -0.02724 4.34476 R15 4.46617 -0.00351 -0.01875 0.00000 -0.01877 4.44740 R16 4.34215 0.00333 -0.04147 0.00000 -0.04147 4.30069 R17 4.48054 -0.00702 -0.02190 0.00000 -0.02209 4.45845 R18 2.05437 -0.00115 -0.00143 0.00000 -0.00149 2.05289 R19 2.04564 0.00365 -0.00567 0.00000 -0.00573 2.03991 R20 2.60501 -0.00264 -0.01355 0.00000 -0.01362 2.59139 R21 2.06464 -0.00128 -0.00182 0.00000 -0.00182 2.06282 R22 2.72583 -0.00055 0.00642 0.00000 0.00638 2.73221 R23 2.07662 -0.00545 0.00475 0.00000 0.00481 2.08143 R24 2.07338 -0.00136 0.00016 0.00000 0.00017 2.07355 A1 1.97341 0.00094 -0.00087 0.00000 -0.00144 1.97197 A2 2.09411 0.00071 0.00628 0.00000 0.00571 2.09983 A3 2.10779 0.00071 0.01324 0.00000 0.01268 2.12048 A4 2.06413 -0.00190 0.00308 0.00000 0.00302 2.06715 A5 2.07540 0.00583 -0.00859 0.00000 -0.00849 2.06691 A6 2.05414 -0.00273 0.00190 0.00000 0.00180 2.05594 A7 2.01125 0.00121 -0.01204 0.00000 -0.01226 1.99899 A8 2.03606 -0.00443 -0.00155 0.00000 -0.00192 2.03414 A9 1.92996 0.00019 -0.00884 0.00000 -0.00917 1.92079 A10 1.97456 0.00221 -0.00120 0.00000 -0.00197 1.97258 A11 2.09703 0.00024 0.00721 0.00000 0.00654 2.10357 A12 2.11807 -0.00228 0.01418 0.00000 0.01352 2.13159 A13 2.06640 -0.00168 0.00431 0.00000 0.00434 2.07073 A14 2.09185 0.00306 -0.00104 0.00000 -0.00113 2.09073 A15 2.04345 -0.00063 -0.00318 0.00000 -0.00314 2.04031 A16 2.01643 -0.00036 -0.00761 0.00000 -0.00777 2.00866 A17 2.03629 -0.00365 0.00246 0.00000 0.00235 2.03864 A18 1.92112 0.00117 -0.01125 0.00000 -0.01139 1.90973 D1 2.92767 0.00181 0.01622 0.00000 0.01623 2.94390 D2 -0.66552 0.00393 0.00805 0.00000 0.00811 -0.65741 D3 0.30173 -0.00368 -0.02292 0.00000 -0.02301 0.27872 D4 2.99173 -0.00157 -0.03109 0.00000 -0.03114 2.96059 D5 0.79509 -0.00115 0.01473 0.00000 0.01459 0.80968 D6 3.10200 -0.00435 -0.01471 0.00000 -0.01474 3.08726 D7 -2.79553 0.00115 0.00693 0.00000 0.00685 -2.78868 D8 -0.48862 -0.00205 -0.02251 0.00000 -0.02248 -0.51110 D9 2.94310 0.00028 0.02259 0.00000 0.02282 2.96592 D10 -0.63320 0.00202 0.02203 0.00000 0.02224 -0.61096 D11 0.28362 -0.00072 -0.02306 0.00000 -0.02325 0.26037 D12 2.99050 0.00103 -0.02362 0.00000 -0.02383 2.96667 D13 0.78635 -0.00016 0.00958 0.00000 0.00961 0.79596 D14 3.08542 -0.00271 -0.01393 0.00000 -0.01388 3.07154 D15 -2.78439 0.00129 0.01084 0.00000 0.01084 -2.77354 D16 -0.48532 -0.00126 -0.01267 0.00000 -0.01265 -0.49797 Item Value Threshold Converged? Maximum Force 0.009104 0.000450 NO RMS Force 0.003257 0.000300 NO Maximum Displacement 0.041695 0.001800 NO RMS Displacement 0.013070 0.001200 NO Predicted change in Energy=-1.087734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005695 0.058883 -0.025924 2 1 0 -0.007863 -0.026851 1.062844 3 1 0 1.010360 0.012308 -0.443705 4 6 0 -1.018705 0.701138 -0.685402 5 1 0 -0.889405 0.935505 -1.742459 6 6 0 -2.361927 0.532972 -0.194247 7 1 0 -2.467502 0.646795 0.892640 8 1 0 -3.137096 1.092508 -0.703296 9 6 0 -0.516763 -2.022619 -0.202417 10 1 0 -0.344710 -1.983684 -1.274340 11 1 0 0.307042 -2.459031 0.341780 12 6 0 -1.792767 -2.001468 0.299428 13 1 0 -1.941079 -2.208418 1.360917 14 6 0 -2.812419 -1.219488 -0.363309 15 1 0 -2.843647 -1.325505 -1.459197 16 1 0 -3.830649 -1.291063 0.039309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092222 0.000000 3 H 1.089065 1.818791 0.000000 4 C 1.377244 2.146657 2.156388 0.000000 5 H 2.125127 3.094022 2.479549 1.090420 0.000000 6 C 2.420481 2.726774 3.421350 1.440055 2.174239 7 H 2.702981 2.555894 3.779407 2.142938 3.085043 8 H 3.377034 3.763551 4.293672 2.154315 2.481255 9 C 2.153314 2.417220 2.555632 2.811419 3.355754 10 H 2.419381 3.066772 2.551500 2.830086 3.006242 11 H 2.562403 2.556286 2.686850 3.577622 4.159136 12 C 2.754154 2.769079 3.530589 2.978782 3.689332 13 H 3.294527 2.930086 4.110873 3.674740 4.541059 14 C 3.112849 3.364792 4.017141 2.647633 3.200630 15 H 3.477004 4.011093 4.204086 2.834864 3.001910 16 H 4.067449 4.154461 5.036610 3.521520 4.096733 6 7 8 9 10 6 C 0.000000 7 H 1.097918 0.000000 8 H 1.083098 1.787185 0.000000 9 C 3.152101 3.482859 4.101347 0.000000 10 H 3.401370 4.015155 4.193622 1.086341 0.000000 11 H 4.045096 4.200917 5.056452 1.079473 1.806261 12 C 2.644058 2.796510 3.519285 1.371306 2.138674 13 H 3.179759 2.940858 4.072781 2.123019 3.089252 14 C 1.817317 2.275827 2.359308 2.437405 2.739262 15 H 2.299150 3.092344 2.550350 2.734932 2.590764 16 H 2.353465 2.518261 2.591118 3.402270 3.789085 11 12 13 14 15 11 H 0.000000 12 C 2.149501 0.000000 13 H 2.481027 1.091597 0.000000 14 C 3.429964 1.445823 2.170293 0.000000 15 H 3.802005 2.157322 3.089856 1.101447 0.000000 16 H 4.310002 2.173775 2.481665 1.097277 1.794681 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 0.851705 -1.329382 0.267734 2 1 0 0.574994 -1.371487 1.323483 3 1 0 1.007302 -2.314068 -0.170723 4 6 0 1.464383 -0.208027 -0.246065 5 1 0 1.895327 -0.263940 -1.246153 6 6 0 1.043242 1.083251 0.232475 7 1 0 0.949978 1.156749 1.323954 8 1 0 1.580407 1.941146 -0.152972 9 6 0 -1.215653 -1.057104 -0.269533 10 1 0 -0.967447 -1.178570 -1.320141 11 1 0 -1.632619 -1.949713 0.171658 12 6 0 -1.445317 0.190096 0.252222 13 1 0 -1.852691 0.268015 1.261954 14 6 0 -0.695063 1.323871 -0.239791 15 1 0 -0.609980 1.387365 -1.336110 16 1 0 -0.965059 2.308268 0.162802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5688641 3.9505641 2.4212374 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9841412131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.562166519 A.U. after 15 cycles Convg = 0.7307D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007478409 0.020085278 0.006053254 2 1 -0.001415527 0.000166092 -0.004322749 3 1 -0.000339492 0.002489183 -0.001264237 4 6 0.006652069 -0.012755492 -0.000418195 5 1 0.000053423 0.000090741 -0.000063366 6 6 -0.007491128 -0.018145471 0.015293432 7 1 0.000572147 0.002941597 -0.003658789 8 1 -0.004619235 0.001609822 -0.003711615 9 6 -0.006802576 -0.013304811 -0.007781816 10 1 -0.001555116 0.000656965 -0.000140222 11 1 0.002649664 -0.004177190 0.005214922 12 6 0.001249045 0.004762258 0.002071737 13 1 0.000872133 -0.000313625 -0.000482235 14 6 -0.001634001 0.017312377 -0.013009920 15 1 0.000283710 -0.001640862 0.005795722 16 1 0.004046476 0.000223141 0.000424078 ------------------------------------------------------------------- Cartesian Forces: Max 0.020085278 RMS 0.006927772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012123119 RMS 0.004335633 Search for a local minimum. Step number 37 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 31 30 32 33 34 35 36 37 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.510 Quartic linear search produced a step of 1.00016. Iteration 1 RMS(Cart)= 0.01309987 RMS(Int)= 0.00028360 Iteration 2 RMS(Cart)= 0.00020868 RMS(Int)= 0.00023167 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06400 -0.00630 0.00219 0.00000 0.00222 2.06622 R2 2.05803 -0.00306 -0.00144 0.00000 -0.00141 2.05662 R3 2.60261 -0.00489 -0.00956 0.00000 -0.00951 2.59310 R4 4.06917 0.00151 0.06967 0.00000 0.06954 4.13872 R5 4.57197 0.00169 0.01587 0.00000 0.01599 4.58796 R6 4.84224 0.00177 0.03873 0.00000 0.03884 4.88107 R7 4.56788 0.00441 0.01360 0.00000 0.01351 4.58140 R8 4.82944 0.00565 0.04176 0.00000 0.04171 4.87116 R9 2.06059 0.00008 -0.00254 0.00000 -0.00254 2.05805 R10 2.72131 0.00774 0.00322 0.00000 0.00328 2.72459 R11 2.07477 -0.00709 0.00296 0.00000 0.00296 2.07773 R12 2.04676 0.01108 -0.00722 0.00000 -0.00709 2.03966 R13 3.43423 -0.01212 -0.03503 0.00000 -0.03472 3.39951 R14 4.34476 0.00284 -0.02725 0.00000 -0.02734 4.31743 R15 4.44740 -0.00546 -0.01877 0.00000 -0.01880 4.42861 R16 4.30069 0.00603 -0.04147 0.00000 -0.04147 4.25922 R17 4.45845 -0.00774 -0.02209 0.00000 -0.02228 4.43616 R18 2.05289 -0.00085 -0.00149 0.00000 -0.00154 2.05135 R19 2.03991 0.00535 -0.00573 0.00000 -0.00579 2.03412 R20 2.59139 -0.00078 -0.01362 0.00000 -0.01368 2.57771 R21 2.06282 -0.00053 -0.00182 0.00000 -0.00182 2.06100 R22 2.73221 0.00123 0.00638 0.00000 0.00634 2.73855 R23 2.08143 -0.00741 0.00481 0.00000 0.00487 2.08630 R24 2.07355 0.00002 0.00017 0.00000 0.00018 2.07374 A1 1.97197 0.00144 -0.00144 0.00000 -0.00199 1.96997 A2 2.09983 0.00102 0.00571 0.00000 0.00517 2.10499 A3 2.12048 -0.00011 0.01269 0.00000 0.01215 2.13263 A4 2.06715 -0.00339 0.00302 0.00000 0.00295 2.07010 A5 2.06691 0.00932 -0.00849 0.00000 -0.00838 2.05854 A6 2.05594 -0.00394 0.00180 0.00000 0.00170 2.05764 A7 1.99899 0.00274 -0.01227 0.00000 -0.01249 1.98650 A8 2.03414 -0.00523 -0.00192 0.00000 -0.00228 2.03186 A9 1.92079 0.00027 -0.00917 0.00000 -0.00950 1.91129 A10 1.97258 0.00296 -0.00197 0.00000 -0.00272 1.96986 A11 2.10357 0.00015 0.00654 0.00000 0.00588 2.10945 A12 2.13159 -0.00293 0.01352 0.00000 0.01288 2.14447 A13 2.07073 -0.00259 0.00434 0.00000 0.00437 2.07510 A14 2.09073 0.00484 -0.00113 0.00000 -0.00122 2.08951 A15 2.04031 -0.00107 -0.00314 0.00000 -0.00309 2.03722 A16 2.00866 0.00016 -0.00777 0.00000 -0.00793 2.00073 A17 2.03864 -0.00586 0.00235 0.00000 0.00224 2.04089 A18 1.90973 0.00189 -0.01139 0.00000 -0.01153 1.89821 D1 2.94390 0.00211 0.01624 0.00000 0.01624 2.96014 D2 -0.65741 0.00566 0.00811 0.00000 0.00815 -0.64926 D3 0.27872 -0.00407 -0.02302 0.00000 -0.02310 0.25562 D4 2.96059 -0.00052 -0.03115 0.00000 -0.03119 2.92940 D5 0.80968 -0.00276 0.01459 0.00000 0.01445 0.82413 D6 3.08726 -0.00484 -0.01474 0.00000 -0.01477 3.07249 D7 -2.78868 0.00089 0.00685 0.00000 0.00677 -2.78191 D8 -0.51110 -0.00119 -0.02249 0.00000 -0.02245 -0.53355 D9 2.96592 -0.00001 0.02282 0.00000 0.02303 2.98895 D10 -0.61096 0.00270 0.02224 0.00000 0.02243 -0.58853 D11 0.26037 -0.00123 -0.02325 0.00000 -0.02343 0.23694 D12 2.96667 0.00148 -0.02383 0.00000 -0.02403 2.94264 D13 0.79596 -0.00088 0.00961 0.00000 0.00963 0.80560 D14 3.07154 -0.00394 -0.01388 0.00000 -0.01384 3.05770 D15 -2.77354 0.00138 0.01085 0.00000 0.01085 -2.76269 D16 -0.49797 -0.00168 -0.01265 0.00000 -0.01263 -0.51059 Item Value Threshold Converged? Maximum Force 0.012123 0.000450 NO RMS Force 0.004336 0.000300 NO Maximum Displacement 0.041857 0.001800 NO RMS Displacement 0.013152 0.001200 NO Predicted change in Energy=-8.562704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005709 0.077901 -0.030004 2 1 0 -0.017013 -0.030309 1.057790 3 1 0 1.011679 0.014685 -0.440445 4 6 0 -1.014443 0.715442 -0.690152 5 1 0 -0.882703 0.957655 -1.743746 6 6 0 -2.358393 0.520847 -0.205697 7 1 0 -2.458961 0.636213 0.883084 8 1 0 -3.133816 1.085013 -0.701093 9 6 0 -0.526173 -2.039905 -0.199130 10 1 0 -0.350621 -1.979563 -1.268667 11 1 0 0.306068 -2.460966 0.338216 12 6 0 -1.793352 -2.008859 0.304825 13 1 0 -1.944050 -2.215517 1.365045 14 6 0 -2.809723 -1.214138 -0.355119 15 1 0 -2.844684 -1.330925 -1.452390 16 1 0 -3.830959 -1.285589 0.040103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093399 0.000000 3 H 1.088317 1.817949 0.000000 4 C 1.372211 2.146233 2.158375 0.000000 5 H 2.121356 3.094203 2.485249 1.089074 0.000000 6 C 2.411648 2.717027 3.415946 1.441793 2.175789 7 H 2.687013 2.537298 3.766081 2.137284 3.080284 8 H 3.364707 3.748610 4.289366 2.151382 2.484121 9 C 2.190116 2.424370 2.577705 2.841029 3.390917 10 H 2.427842 3.053407 2.553201 2.835205 3.022591 11 H 2.582953 2.555438 2.689433 3.590384 4.175489 12 C 2.775481 2.763512 3.538128 3.003081 3.718350 13 H 3.317753 2.929678 4.119457 3.698449 4.567281 14 C 3.114759 3.346191 4.015021 2.656794 3.218443 15 H 3.483205 3.998541 4.207877 2.849282 3.028507 16 H 4.072351 4.142174 5.037140 3.531312 4.111749 6 7 8 9 10 6 C 0.000000 7 H 1.099485 0.000000 8 H 1.079343 1.779458 0.000000 9 C 3.148733 3.473969 4.100839 0.000000 10 H 3.378328 3.989663 4.178509 1.085528 0.000000 11 H 4.035641 4.187455 5.048458 1.076410 1.801406 12 C 2.641839 2.788158 3.518630 1.364066 2.134996 13 H 3.182232 2.937650 4.071605 2.118456 3.087253 14 C 1.798944 2.253881 2.347516 2.433274 2.732696 15 H 2.284684 3.077800 2.546526 2.729250 2.583571 16 H 2.343518 2.507253 2.579754 3.398211 3.782490 11 12 13 14 15 11 H 0.000000 12 C 2.147808 0.000000 13 H 2.485488 1.090634 0.000000 14 C 3.426871 1.449178 2.170510 0.000000 15 H 3.796116 2.157012 3.087326 1.104022 0.000000 16 H 4.311076 2.178312 2.486094 1.097374 1.789505 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 0.922238 -1.290915 0.270854 2 1 0 0.619656 -1.339200 1.320441 3 1 0 1.102041 -2.272636 -0.163116 4 6 0 1.487793 -0.150458 -0.241463 5 1 0 1.932429 -0.189780 -1.234858 6 6 0 0.988364 1.119375 0.224221 7 1 0 0.889415 1.183716 1.317353 8 1 0 1.494266 1.998719 -0.144288 9 6 0 -1.190114 -1.098696 -0.274695 10 1 0 -0.911687 -1.209657 -1.318024 11 1 0 -1.555233 -2.013104 0.160280 12 6 0 -1.461391 0.130768 0.250190 13 1 0 -1.875894 0.194168 1.256992 14 6 0 -0.742820 1.292751 -0.233099 15 1 0 -0.666364 1.362200 -1.332278 16 1 0 -1.053049 2.268623 0.161443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5987484 3.9069241 2.4093253 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9021829589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.562971754 A.U. after 13 cycles Convg = 0.3333D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009410470 0.020973491 0.008321346 2 1 -0.001736745 0.000290266 -0.005346238 3 1 0.000109468 0.003315741 -0.001784079 4 6 0.007507711 -0.016383119 -0.001349149 5 1 0.000267115 0.000365281 -0.000969310 6 6 -0.009619788 -0.019387900 0.021378847 7 1 0.000631640 0.003811318 -0.004085825 8 1 -0.006781716 0.002723581 -0.005365871 9 6 -0.005216121 -0.014169496 -0.010121045 10 1 -0.001942674 0.000864216 -0.000634600 11 1 0.003799652 -0.005554228 0.006770263 12 6 0.000066664 0.006365335 0.003421620 13 1 0.001040277 -0.000715960 0.000243460 14 6 -0.002175774 0.019283955 -0.018558985 15 1 0.000381416 -0.002130252 0.006842979 16 1 0.004258403 0.000347771 0.001236587 ------------------------------------------------------------------- Cartesian Forces: Max 0.021378847 RMS 0.008270540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015052465 RMS 0.005526346 Search for a local minimum. Step number 38 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00015. Iteration 1 RMS(Cart)= 0.01318449 RMS(Int)= 0.00027886 Iteration 2 RMS(Cart)= 0.00020558 RMS(Int)= 0.00022667 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06622 -0.00764 0.00222 0.00000 0.00226 2.06848 R2 2.05662 -0.00262 -0.00141 0.00000 -0.00139 2.05523 R3 2.59310 -0.00378 -0.00951 0.00000 -0.00947 2.58364 R4 4.13872 0.00006 0.06956 0.00000 0.06941 4.20813 R5 4.58796 0.00182 0.01599 0.00000 0.01610 4.60406 R6 4.88107 0.00241 0.03884 0.00000 0.03896 4.92003 R7 4.58140 0.00544 0.01351 0.00000 0.01343 4.59483 R8 4.87116 0.00591 0.04172 0.00000 0.04168 4.91284 R9 2.05805 0.00104 -0.00254 0.00000 -0.00254 2.05551 R10 2.72459 0.01084 0.00328 0.00000 0.00335 2.72795 R11 2.07773 -0.00912 0.00296 0.00000 0.00296 2.08069 R12 2.03966 0.01439 -0.00710 0.00000 -0.00696 2.03270 R13 3.39951 -0.01505 -0.03473 0.00000 -0.03440 3.36511 R14 4.31743 0.00444 -0.02734 0.00000 -0.02743 4.29000 R15 4.42861 -0.00733 -0.01880 0.00000 -0.01883 4.40978 R16 4.25922 0.00879 -0.04148 0.00000 -0.04148 4.21774 R17 4.43616 -0.00829 -0.02229 0.00000 -0.02248 4.41368 R18 2.05135 -0.00042 -0.00154 0.00000 -0.00158 2.04977 R19 2.03412 0.00718 -0.00579 0.00000 -0.00585 2.02827 R20 2.57771 0.00179 -0.01368 0.00000 -0.01375 2.56396 R21 2.06100 0.00022 -0.00182 0.00000 -0.00182 2.05918 R22 2.73855 0.00287 0.00634 0.00000 0.00630 2.74485 R23 2.08630 -0.00940 0.00487 0.00000 0.00492 2.09122 R24 2.07374 0.00138 0.00018 0.00000 0.00020 2.07394 A1 1.96997 0.00193 -0.00199 0.00000 -0.00252 1.96745 A2 2.10499 0.00124 0.00517 0.00000 0.00464 2.10963 A3 2.13263 -0.00088 0.01215 0.00000 0.01164 2.14427 A4 2.07010 -0.00490 0.00295 0.00000 0.00288 2.07298 A5 2.05854 0.01281 -0.00838 0.00000 -0.00827 2.05027 A6 2.05764 -0.00510 0.00170 0.00000 0.00160 2.05923 A7 1.98650 0.00442 -0.01249 0.00000 -0.01270 1.97380 A8 2.03186 -0.00588 -0.00228 0.00000 -0.00266 2.02920 A9 1.91129 0.00035 -0.00950 0.00000 -0.00983 1.90146 A10 1.96986 0.00376 -0.00272 0.00000 -0.00345 1.96641 A11 2.10945 -0.00004 0.00588 0.00000 0.00522 2.11467 A12 2.14447 -0.00356 0.01288 0.00000 0.01225 2.15672 A13 2.07510 -0.00351 0.00437 0.00000 0.00440 2.07950 A14 2.08951 0.00666 -0.00122 0.00000 -0.00131 2.08820 A15 2.03722 -0.00153 -0.00309 0.00000 -0.00305 2.03417 A16 2.00073 0.00078 -0.00793 0.00000 -0.00809 1.99264 A17 2.04089 -0.00806 0.00225 0.00000 0.00213 2.04302 A18 1.89821 0.00259 -0.01153 0.00000 -0.01167 1.88654 D1 2.96014 0.00239 0.01624 0.00000 0.01624 2.97638 D2 -0.64926 0.00738 0.00815 0.00000 0.00819 -0.64107 D3 0.25562 -0.00440 -0.02310 0.00000 -0.02317 0.23245 D4 2.92940 0.00059 -0.03119 0.00000 -0.03123 2.89818 D5 0.82413 -0.00438 0.01445 0.00000 0.01430 0.83843 D6 3.07249 -0.00515 -0.01478 0.00000 -0.01480 3.05769 D7 -2.78191 0.00058 0.00677 0.00000 0.00669 -2.77522 D8 -0.53355 -0.00019 -0.02245 0.00000 -0.02241 -0.55596 D9 2.98895 -0.00034 0.02304 0.00000 0.02323 3.01219 D10 -0.58853 0.00335 0.02243 0.00000 0.02261 -0.56593 D11 0.23694 -0.00169 -0.02343 0.00000 -0.02359 0.21335 D12 2.94264 0.00201 -0.02403 0.00000 -0.02422 2.91842 D13 0.80560 -0.00166 0.00964 0.00000 0.00966 0.81525 D14 3.05770 -0.00503 -0.01384 0.00000 -0.01380 3.04390 D15 -2.76269 0.00141 0.01085 0.00000 0.01085 -2.75184 D16 -0.51059 -0.00196 -0.01263 0.00000 -0.01261 -0.52320 Item Value Threshold Converged? Maximum Force 0.015052 0.000450 NO RMS Force 0.005526 0.000300 NO Maximum Displacement 0.041968 0.001800 NO RMS Displacement 0.013238 0.001200 NO Predicted change in Energy=-5.444433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005614 0.096825 -0.033822 2 1 0 -0.026446 -0.033765 1.052480 3 1 0 1.012564 0.017419 -0.437029 4 6 0 -1.010252 0.729748 -0.694629 5 1 0 -0.876025 0.979863 -1.744665 6 6 0 -2.354614 0.508726 -0.217422 7 1 0 -2.450434 0.625937 0.873173 8 1 0 -3.130252 1.077285 -0.699258 9 6 0 -0.535606 -2.057152 -0.196019 10 1 0 -0.356871 -1.975420 -1.262755 11 1 0 0.304606 -2.463195 0.334240 12 6 0 -1.793766 -2.016358 0.310191 13 1 0 -1.946713 -2.222723 1.369154 14 6 0 -2.806694 -1.208804 -0.346796 15 1 0 -2.845683 -1.336464 -1.445343 16 1 0 -3.830864 -1.279939 0.041122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094593 0.000000 3 H 1.087580 1.816810 0.000000 4 C 1.367201 2.145510 2.159989 0.000000 5 H 2.117552 3.094067 2.490578 1.087727 0.000000 6 C 2.402924 2.706901 3.409911 1.443567 2.177307 7 H 2.671099 2.518546 3.752237 2.131409 3.075241 8 H 3.352276 3.733179 4.284274 2.148302 2.486746 9 C 2.226846 2.431479 2.599761 2.870663 3.426025 10 H 2.436364 3.039658 2.555109 2.840353 3.038989 11 H 2.603569 2.554916 2.692490 3.603097 4.191704 12 C 2.796723 2.757733 3.545430 3.027318 3.747269 13 H 3.340692 2.929035 4.127693 3.721994 4.593343 14 C 3.116359 3.326931 4.012293 2.665741 3.236014 15 H 3.489499 3.985504 4.211385 2.863845 3.055244 16 H 4.076722 4.129091 5.036920 3.540625 4.126357 6 7 8 9 10 6 C 0.000000 7 H 1.101053 0.000000 8 H 1.075658 1.771555 0.000000 9 C 3.145310 3.465358 4.100016 0.000000 10 H 3.354800 3.963869 4.162713 1.084690 0.000000 11 H 4.025928 4.174138 5.039976 1.073314 1.796071 12 C 2.639882 2.780267 3.517927 1.356791 2.130846 13 H 3.185031 2.935063 4.070522 2.113860 3.084753 14 C 1.780737 2.231932 2.335620 2.429047 2.725494 15 H 2.270169 3.063129 2.542402 2.723354 2.576002 16 H 2.333557 2.496049 2.568176 3.393969 3.775238 11 12 13 14 15 11 H 0.000000 12 C 2.145556 0.000000 13 H 2.489440 1.089671 0.000000 14 C 3.423083 1.452514 2.170734 0.000000 15 H 3.789559 2.156545 3.084639 1.106627 0.000000 16 H 4.311395 2.182769 2.490490 1.097481 1.784196 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 0.972822 -1.262971 0.274041 2 1 0 0.644143 -1.314695 1.316839 3 1 0 1.162988 -2.243777 -0.155712 4 6 0 1.507320 -0.112954 -0.236853 5 1 0 1.964379 -0.141253 -1.223487 6 6 0 0.949070 1.139120 0.215423 7 1 0 0.846342 1.195712 1.310211 8 1 0 1.435340 2.031787 -0.136325 9 6 0 -1.179457 -1.122944 -0.279971 10 1 0 -0.873213 -1.225256 -1.315489 11 1 0 -1.505319 -2.051430 0.148665 12 6 0 -1.473850 0.091576 0.248382 13 1 0 -1.893931 0.145876 1.252357 14 6 0 -0.771049 1.270915 -0.225990 15 1 0 -0.702905 1.345080 -1.328024 16 1 0 -1.106957 2.241505 0.160775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303686 3.8632609 2.3974799 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8384345519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.563489061 A.U. after 12 cycles Convg = 0.5365D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011521144 0.021191043 0.010645644 2 1 -0.002069870 0.000446835 -0.006354388 3 1 0.000624839 0.004191585 -0.002279089 4 6 0.007976891 -0.019450796 -0.002491946 5 1 0.000485574 0.000680854 -0.001883749 6 6 -0.011558165 -0.020400065 0.027519256 7 1 0.000667656 0.004691976 -0.004458065 8 1 -0.008993395 0.003842176 -0.006989455 9 6 -0.003092375 -0.014642966 -0.012551288 10 1 -0.002329098 0.001094434 -0.001190367 11 1 0.005071046 -0.006988492 0.008348049 12 6 -0.001897211 0.007943615 0.004982615 13 1 0.001185736 -0.001147035 0.000960956 14 6 -0.002562283 0.020614032 -0.024186128 15 1 0.000500137 -0.002589482 0.007867212 16 1 0.004469375 0.000522287 0.002060743 ------------------------------------------------------------------- Cartesian Forces: Max 0.027519256 RMS 0.009626618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017845220 RMS 0.006758225 Search for a local minimum. Step number 39 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.906 Quartic linear search produced a step of 1.00015. Iteration 1 RMS(Cart)= 0.01327342 RMS(Int)= 0.00027449 Iteration 2 RMS(Cart)= 0.00020279 RMS(Int)= 0.00022199 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06848 -0.00885 0.00226 0.00000 0.00228 2.07077 R2 2.05523 -0.00217 -0.00139 0.00000 -0.00138 2.05385 R3 2.58364 -0.00217 -0.00947 0.00000 -0.00943 2.57421 R4 4.20813 -0.00144 0.06942 0.00000 0.06925 4.27738 R5 4.60406 0.00179 0.01611 0.00000 0.01622 4.62028 R6 4.92003 0.00308 0.03896 0.00000 0.03909 4.95912 R7 4.59483 0.00632 0.01344 0.00000 0.01336 4.60819 R8 4.91284 0.00622 0.04169 0.00000 0.04165 4.95449 R9 2.05551 0.00203 -0.00254 0.00000 -0.00254 2.05296 R10 2.72795 0.01380 0.00335 0.00000 0.00342 2.73137 R11 2.08069 -0.01111 0.00296 0.00000 0.00296 2.08365 R12 2.03270 0.01759 -0.00697 0.00000 -0.00683 2.02587 R13 3.36511 -0.01785 -0.03441 0.00000 -0.03408 3.33103 R14 4.29000 0.00614 -0.02743 0.00000 -0.02752 4.26248 R15 4.40978 -0.00915 -0.01883 0.00000 -0.01886 4.39092 R16 4.21774 0.01160 -0.04148 0.00000 -0.04149 4.17625 R17 4.41368 -0.00868 -0.02248 0.00000 -0.02268 4.39101 R18 2.04977 0.00014 -0.00158 0.00000 -0.00163 2.04814 R19 2.02827 0.00910 -0.00585 0.00000 -0.00592 2.02235 R20 2.56396 0.00503 -0.01375 0.00000 -0.01381 2.55015 R21 2.05918 0.00098 -0.00182 0.00000 -0.00182 2.05736 R22 2.74485 0.00428 0.00631 0.00000 0.00627 2.75112 R23 2.09122 -0.01144 0.00492 0.00000 0.00498 2.09620 R24 2.07394 0.00274 0.00020 0.00000 0.00022 2.07416 A1 1.96745 0.00244 -0.00252 0.00000 -0.00303 1.96443 A2 2.10963 0.00133 0.00464 0.00000 0.00413 2.11375 A3 2.14427 -0.00157 0.01164 0.00000 0.01114 2.15541 A4 2.07298 -0.00634 0.00288 0.00000 0.00281 2.07579 A5 2.05027 0.01610 -0.00827 0.00000 -0.00816 2.04211 A6 2.05923 -0.00616 0.00160 0.00000 0.00150 2.06073 A7 1.97380 0.00624 -0.01271 0.00000 -0.01292 1.96088 A8 2.02920 -0.00637 -0.00266 0.00000 -0.00303 2.02617 A9 1.90146 0.00042 -0.00983 0.00000 -0.01017 1.89129 A10 1.96641 0.00458 -0.00345 0.00000 -0.00415 1.96226 A11 2.11467 -0.00031 0.00522 0.00000 0.00458 2.11925 A12 2.15672 -0.00416 0.01225 0.00000 0.01163 2.16835 A13 2.07950 -0.00433 0.00440 0.00000 0.00443 2.08393 A14 2.08820 0.00827 -0.00131 0.00000 -0.00140 2.08681 A15 2.03417 -0.00193 -0.00305 0.00000 -0.00300 2.03117 A16 1.99264 0.00149 -0.00809 0.00000 -0.00824 1.98440 A17 2.04302 -0.01024 0.00213 0.00000 0.00202 2.04504 A18 1.88654 0.00330 -0.01167 0.00000 -0.01180 1.87474 D1 2.97638 0.00264 0.01624 0.00000 0.01623 2.99262 D2 -0.64107 0.00897 0.00819 0.00000 0.00822 -0.63286 D3 0.23245 -0.00468 -0.02318 0.00000 -0.02324 0.20921 D4 2.89818 0.00166 -0.03123 0.00000 -0.03126 2.86692 D5 0.83843 -0.00595 0.01431 0.00000 0.01416 0.85259 D6 3.05769 -0.00526 -0.01480 0.00000 -0.01481 3.04287 D7 -2.77522 0.00022 0.00669 0.00000 0.00661 -2.76861 D8 -0.55596 0.00091 -0.02241 0.00000 -0.02236 -0.57832 D9 3.01219 -0.00076 0.02324 0.00000 0.02342 3.03560 D10 -0.56593 0.00385 0.02261 0.00000 0.02276 -0.54316 D11 0.21335 -0.00207 -0.02360 0.00000 -0.02375 0.18960 D12 2.91842 0.00254 -0.02422 0.00000 -0.02440 2.89403 D13 0.81525 -0.00248 0.00966 0.00000 0.00968 0.82493 D14 3.04390 -0.00597 -0.01380 0.00000 -0.01376 3.03013 D15 -2.75184 0.00134 0.01085 0.00000 0.01085 -2.74100 D16 -0.52320 -0.00215 -0.01261 0.00000 -0.01259 -0.53580 Item Value Threshold Converged? Maximum Force 0.017845 0.000450 NO RMS Force 0.006758 0.000300 NO Maximum Displacement 0.042028 0.001800 NO RMS Displacement 0.013328 0.001200 NO Predicted change in Energy=-1.895471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005405 0.115654 -0.037374 2 1 0 -0.036147 -0.037218 1.046916 3 1 0 1.013033 0.020500 -0.433454 4 6 0 -1.006141 0.744041 -0.698832 5 1 0 -0.869386 1.002104 -1.745219 6 6 0 -2.350592 0.496607 -0.229418 7 1 0 -2.441936 0.615967 0.862912 8 1 0 -3.126410 1.069325 -0.697794 9 6 0 -0.545063 -2.074354 -0.193088 10 1 0 -0.363442 -1.971254 -1.256606 11 1 0 0.302674 -2.465716 0.329857 12 6 0 -1.794014 -2.023959 0.315519 13 1 0 -1.949072 -2.230024 1.373242 14 6 0 -2.803330 -1.203477 -0.338346 15 1 0 -2.846650 -1.342111 -1.438058 16 1 0 -3.830364 -1.274104 0.042363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095802 0.000000 3 H 1.086852 1.815381 0.000000 4 C 1.362213 2.144502 2.161250 0.000000 5 H 2.113714 3.093622 2.495550 1.086381 0.000000 6 C 2.394312 2.696415 3.403275 1.445379 2.178795 7 H 2.655242 2.499666 3.737908 2.125312 3.069912 8 H 3.339747 3.717280 4.278422 2.145075 2.489131 9 C 2.263492 2.438551 2.621803 2.900296 3.461053 10 H 2.444946 3.025530 2.557215 2.845523 3.055418 11 H 2.624252 2.554716 2.696020 3.615762 4.207782 12 C 2.817869 2.751759 3.552504 3.051471 3.776060 13 H 3.363335 2.928168 4.135586 3.745353 4.619217 14 C 3.117641 3.307025 4.008963 2.674446 3.253308 15 H 3.495885 3.971998 4.214627 2.878534 3.082087 16 H 4.080552 4.115227 5.035959 3.549438 4.140526 6 7 8 9 10 6 C 0.000000 7 H 1.102621 0.000000 8 H 1.072043 1.763473 0.000000 9 C 3.141830 3.457035 4.098877 0.000000 10 H 3.330798 3.937792 4.146249 1.083829 0.000000 11 H 4.015963 4.160985 5.031023 1.070184 1.790270 12 C 2.638178 2.772841 3.517170 1.349482 2.126239 13 H 3.188143 2.933090 4.069523 2.109233 3.081766 14 C 1.762703 2.209978 2.323620 2.424726 2.717670 15 H 2.255608 3.048331 2.537968 2.717247 2.568086 16 H 2.323576 2.484632 2.556373 3.389548 3.767344 11 12 13 14 15 11 H 0.000000 12 C 2.142768 0.000000 13 H 2.492903 1.088707 0.000000 14 C 3.418625 1.455832 2.170965 0.000000 15 H 3.782360 2.155919 3.081792 1.109261 0.000000 16 H 4.310985 2.187148 2.494851 1.097600 1.778753 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 1.011929 -1.241821 0.277289 2 1 0 0.657144 -1.295196 1.312693 3 1 0 1.204432 -2.223090 -0.148503 4 6 0 1.525060 -0.087397 -0.232246 5 1 0 1.993847 -0.108039 -1.212060 6 6 0 0.919500 1.149647 0.206091 7 1 0 0.814253 1.199508 1.302545 8 1 0 1.393070 2.051127 -0.129082 9 6 0 -1.178026 -1.137265 -0.285348 10 1 0 -0.845515 -1.232094 -1.312543 11 1 0 -1.472386 -2.075574 0.136816 12 6 0 -1.484752 0.064334 0.246796 13 1 0 -1.909520 0.112720 1.248053 14 6 0 -0.788064 1.254962 -0.218476 15 1 0 -0.728184 1.333287 -1.323348 16 1 0 -1.141021 2.222590 0.160791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6636625 3.8197002 2.3857226 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7927369438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.563659302 A.U. after 12 cycles Convg = 0.4423D-08 -V/T = 2.0098 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013758719 0.020788370 0.013045716 2 1 -0.002387811 0.000630744 -0.007332978 3 1 0.001204993 0.005118159 -0.002750948 4 6 0.008048080 -0.022162288 -0.003825900 5 1 0.000706030 0.001032067 -0.002797339 6 6 -0.013185777 -0.020955078 0.033680105 7 1 0.000688968 0.005579149 -0.004777770 8 1 -0.011249015 0.004953749 -0.008583739 9 6 -0.000441580 -0.014765040 -0.015103423 10 1 -0.002704252 0.001316250 -0.001817289 11 1 0.006465276 -0.008484770 0.009946558 12 6 -0.004615475 0.009547148 0.006770280 13 1 0.001306801 -0.001605029 0.001670853 14 6 -0.002915792 0.021272182 -0.029888268 15 1 0.000633705 -0.003018969 0.008867069 16 1 0.004687131 0.000753355 0.002897074 ------------------------------------------------------------------- Cartesian Forces: Max 0.033680105 RMS 0.010995603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020703053 RMS 0.008020932 Search for a local minimum. Step number 40 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 38 39 40 Eigenvalues --- 0.00006 0.00066 0.00103 0.00147 0.01138 Eigenvalues --- 0.01616 0.02215 0.02247 0.02309 0.02449 Eigenvalues --- 0.02541 0.02764 0.03150 0.03584 0.03639 Eigenvalues --- 0.07808 0.08255 0.10792 0.13514 0.13888 Eigenvalues --- 0.14578 0.15172 0.15245 0.15721 0.16114 Eigenvalues --- 0.16474 0.17040 0.22684 0.25046 0.28095 Eigenvalues --- 0.30188 0.33256 0.34055 0.34469 0.35936 Eigenvalues --- 0.36510 0.36814 0.37855 0.41774 0.42980 Eigenvalues --- 0.47762 0.528821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.16155082D-02. Quartic linear search produced a step of -0.07995. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.198 Iteration 1 RMS(Cart)= 0.01895704 RMS(Int)= 0.00026430 Iteration 2 RMS(Cart)= 0.00024660 RMS(Int)= 0.00009501 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07077 -0.00994 -0.00018 0.00105 0.00087 2.07163 R2 2.05385 -0.00169 0.00011 0.00015 0.00026 2.05411 R3 2.57421 -0.00012 0.00075 -0.01163 -0.01089 2.56332 R4 4.27738 -0.00301 -0.00554 0.04151 0.03595 4.31333 R5 4.62028 0.00167 -0.00130 0.02404 0.02276 4.64304 R6 4.95912 0.00374 -0.00313 0.02912 0.02599 4.98511 R7 4.60819 0.00711 -0.00107 0.01883 0.01775 4.62595 R8 4.95449 0.00655 -0.00333 0.04285 0.03953 4.99402 R9 2.05296 0.00303 0.00020 0.00246 0.00266 2.05562 R10 2.73137 0.01654 -0.00027 0.02339 0.02312 2.75449 R11 2.08365 -0.01308 -0.00024 0.00416 0.00393 2.08758 R12 2.02587 0.02070 0.00055 0.01426 0.01484 2.04071 R13 3.33103 -0.02048 0.00272 -0.06718 -0.06430 3.26672 R14 4.26248 0.00796 0.00220 0.00165 0.00381 4.26630 R15 4.39092 -0.01091 0.00151 -0.02319 -0.02174 4.36918 R16 4.17625 0.01447 0.00332 -0.00241 0.00090 4.17715 R17 4.39101 -0.00892 0.00181 -0.04463 -0.04286 4.34815 R18 2.04814 0.00081 0.00013 0.00194 0.00207 2.05021 R19 2.02235 0.01115 0.00047 0.00745 0.00793 2.03028 R20 2.55015 0.00896 0.00110 -0.00657 -0.00546 2.54469 R21 2.05736 0.00174 0.00015 0.00218 0.00233 2.05968 R22 2.75112 0.00551 -0.00050 0.02348 0.02299 2.77411 R23 2.09620 -0.01354 -0.00040 0.00194 0.00157 2.09777 R24 2.07416 0.00405 -0.00002 0.00614 0.00616 2.08033 A1 1.96443 0.00295 0.00024 0.00052 0.00065 1.96508 A2 2.11375 0.00133 -0.00033 0.00464 0.00420 2.11795 A3 2.15541 -0.00224 -0.00089 0.00432 0.00333 2.15874 A4 2.07579 -0.00773 -0.00022 0.00012 -0.00010 2.07569 A5 2.04211 0.01930 0.00065 0.00734 0.00799 2.05010 A6 2.06073 -0.00715 -0.00012 -0.00572 -0.00585 2.05488 A7 1.96088 0.00820 0.00103 -0.01003 -0.00923 1.95165 A8 2.02617 -0.00666 0.00024 -0.02101 -0.02102 2.00515 A9 1.89129 0.00047 0.00081 -0.00768 -0.00725 1.88405 A10 1.96226 0.00540 0.00033 0.00238 0.00268 1.96493 A11 2.11925 -0.00060 -0.00037 0.00635 0.00596 2.12520 A12 2.16835 -0.00474 -0.00093 -0.00290 -0.00387 2.16448 A13 2.08393 -0.00510 -0.00035 -0.00455 -0.00492 2.07901 A14 2.08681 0.00976 0.00011 0.00995 0.01007 2.09688 A15 2.03117 -0.00229 0.00024 -0.00279 -0.00257 2.02861 A16 1.98440 0.00230 0.00066 -0.00651 -0.00602 1.97837 A17 2.04504 -0.01238 -0.00016 -0.01537 -0.01572 2.02932 A18 1.87474 0.00402 0.00094 -0.00698 -0.00625 1.86849 D1 2.99262 0.00286 -0.00130 0.01259 0.01130 3.00392 D2 -0.63286 0.01049 -0.00066 0.01477 0.01413 -0.61873 D3 0.20921 -0.00489 0.00186 -0.02065 -0.01883 0.19038 D4 2.86692 0.00275 0.00250 -0.01848 -0.01600 2.85092 D5 0.85259 -0.00751 -0.00113 0.00799 0.00673 0.85932 D6 3.04287 -0.00520 0.00118 -0.02971 -0.02841 3.01447 D7 -2.76861 -0.00020 -0.00053 0.01176 0.01109 -2.75752 D8 -0.57832 0.00212 0.00179 -0.02594 -0.02404 -0.60236 D9 3.03560 -0.00125 -0.00187 0.01228 0.01042 3.04602 D10 -0.54316 0.00423 -0.00182 0.01822 0.01641 -0.52675 D11 0.18960 -0.00238 0.00190 -0.01343 -0.01153 0.17807 D12 2.89403 0.00309 0.00195 -0.00749 -0.00554 2.88849 D13 0.82493 -0.00335 -0.00077 0.00605 0.00521 0.83015 D14 3.03013 -0.00673 0.00110 -0.02454 -0.02341 3.00672 D15 -2.74100 0.00116 -0.00087 0.01125 0.01034 -2.73065 D16 -0.53580 -0.00222 0.00101 -0.01934 -0.01828 -0.55407 Item Value Threshold Converged? Maximum Force 0.020703 0.000450 NO RMS Force 0.008021 0.000300 NO Maximum Displacement 0.045881 0.001800 NO RMS Displacement 0.018956 0.001200 NO Predicted change in Energy=-4.071776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019172 0.128028 -0.039516 2 1 0 -0.012651 -0.033303 1.044342 3 1 0 1.022492 0.032395 -0.446632 4 6 0 -1.003393 0.733915 -0.693135 5 1 0 -0.878185 0.991011 -1.742663 6 6 0 -2.355422 0.472328 -0.215411 7 1 0 -2.437762 0.606627 0.877998 8 1 0 -3.125679 1.067705 -0.682752 9 6 0 -0.547883 -2.077724 -0.191095 10 1 0 -0.352180 -1.975669 -1.253332 11 1 0 0.295937 -2.466584 0.348392 12 6 0 -1.796249 -2.011045 0.309355 13 1 0 -1.953879 -2.208551 1.369595 14 6 0 -2.814101 -1.188467 -0.355745 15 1 0 -2.859494 -1.346975 -1.453524 16 1 0 -3.842158 -1.281710 0.026746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096261 0.000000 3 H 1.086988 1.816272 0.000000 4 C 1.356450 2.142200 2.158033 0.000000 5 H 2.109668 3.092858 2.492231 1.087789 0.000000 6 C 2.405863 2.707622 3.414281 1.457612 2.187181 7 H 2.665973 2.513632 3.749366 2.131215 3.073743 8 H 3.344672 3.726395 4.281933 2.148400 2.486066 9 C 2.282514 2.447945 2.642722 2.892205 3.454504 10 H 2.456989 3.027767 2.563749 2.842489 3.052428 11 H 2.638007 2.549594 2.721184 3.607801 4.207854 12 C 2.827206 2.762768 3.562648 3.027938 3.750461 13 H 3.367213 2.933574 4.144793 3.717040 4.591347 14 C 3.140158 3.338079 4.027184 2.662338 3.228225 15 H 3.530123 4.008689 4.241027 2.890226 3.078208 16 H 4.111157 4.154413 5.061203 3.555215 4.132941 6 7 8 9 10 6 C 0.000000 7 H 1.104698 0.000000 8 H 1.079897 1.766851 0.000000 9 C 3.125789 3.452585 4.096399 0.000000 10 H 3.329106 3.944676 4.156920 1.084925 0.000000 11 H 3.998097 4.147073 5.026122 1.074379 1.796266 12 C 2.599075 2.754468 3.497193 1.346593 2.128046 13 H 3.140158 2.898454 4.039690 2.104684 3.082113 14 C 1.728675 2.210455 2.300940 2.440007 2.736130 15 H 2.257626 3.070898 2.548651 2.733362 2.592674 16 H 2.312070 2.502553 2.556653 3.396077 3.781551 11 12 13 14 15 11 H 0.000000 12 C 2.141560 0.000000 13 H 2.484171 1.089938 0.000000 14 C 3.435364 1.467997 2.181136 0.000000 15 H 3.802258 2.163151 3.087468 1.110092 0.000000 16 H 4.316388 2.190329 2.495571 1.100861 1.777945 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 1.119458 -1.173097 0.269456 2 1 0 0.769354 -1.267275 1.304032 3 1 0 1.383486 -2.131191 -0.170870 4 6 0 1.516241 0.021791 -0.235283 5 1 0 1.977067 0.050028 -1.220233 6 6 0 0.804469 1.211436 0.215006 7 1 0 0.717318 1.245791 1.315725 8 1 0 1.230103 2.147622 -0.114490 9 6 0 -1.095007 -1.220819 -0.281665 10 1 0 -0.758320 -1.301618 -1.309856 11 1 0 -1.317631 -2.176480 0.155872 12 6 0 -1.471803 -0.042569 0.250373 13 1 0 -1.887437 -0.024222 1.257784 14 6 0 -0.867275 1.207875 -0.224970 15 1 0 -0.838264 1.289731 -1.331660 16 1 0 -1.312169 2.139904 0.156193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6251711 3.8508168 2.3903574 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7755680512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.567564647 A.U. after 12 cycles Convg = 0.8195D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014447303 0.020701041 0.014107858 2 1 -0.002675735 0.000210977 -0.007622653 3 1 0.001131239 0.005410353 -0.002790965 4 6 0.003401770 -0.020647490 -0.005063491 5 1 0.000490897 0.000930870 -0.001892859 6 6 -0.014557471 -0.015297721 0.027456809 7 1 0.000456579 0.004033226 -0.005663782 8 1 -0.007641385 0.002800318 -0.005685145 9 6 0.000578904 -0.017400395 -0.013653184 10 1 -0.002804191 0.001454512 -0.001047254 11 1 0.004060321 -0.007314467 0.008262724 12 6 -0.006880932 0.008155018 0.005772905 13 1 0.000902541 -0.001412895 0.000813592 14 6 0.001497451 0.017940919 -0.024209502 15 1 0.001322106 -0.001474602 0.009000930 16 1 0.006270604 0.001910335 0.002214016 ------------------------------------------------------------------- Cartesian Forces: Max 0.027456809 RMS 0.009776266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017035105 RMS 0.006789515 Search for a local minimum. Step number 41 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 39 40 41 Trust test= 9.59D-01 RLast= 1.33D-01 DXMaxT set to 2.00D-01 Maximum step size ( 0.200) exceeded in linear search. -- Step size scaled by 0.753 Quartic linear search produced a step of 1.50501. Iteration 1 RMS(Cart)= 0.02853371 RMS(Int)= 0.00068520 Iteration 2 RMS(Cart)= 0.00056534 RMS(Int)= 0.00038687 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00038687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07163 -0.00999 0.00131 0.00000 0.00132 2.07295 R2 2.05411 -0.00119 0.00039 0.00000 0.00035 2.05446 R3 2.56332 0.00264 -0.01639 0.00000 -0.01642 2.54690 R4 4.31333 -0.00070 0.05410 0.00000 0.05394 4.36727 R5 4.64304 0.00068 0.03425 0.00000 0.03430 4.67734 R6 4.98511 0.00599 0.03912 0.00000 0.03911 5.02422 R7 4.62595 0.00674 0.02672 0.00000 0.02668 4.65263 R8 4.99402 0.00546 0.05950 0.00000 0.05956 5.05358 R9 2.05562 0.00212 0.00400 0.00000 0.00400 2.05963 R10 2.75449 0.01203 0.03479 0.00000 0.03481 2.78930 R11 2.08758 -0.01297 0.00591 0.00000 0.00592 2.09350 R12 2.04071 0.01351 0.02234 0.00000 0.02251 2.06322 R13 3.26672 -0.01640 -0.09678 0.00000 -0.09601 3.17072 R14 4.26630 0.00501 0.00574 0.00000 0.00553 4.27182 R15 4.36918 -0.01340 -0.03272 0.00000 -0.03302 4.33616 R16 4.17715 0.01223 0.00136 0.00000 0.00133 4.17849 R17 4.34815 -0.00579 -0.06451 0.00000 -0.06475 4.28340 R18 2.05021 0.00039 0.00312 0.00000 0.00310 2.05331 R19 2.03028 0.00693 0.01193 0.00000 0.01193 2.04222 R20 2.54469 0.00734 -0.00821 0.00000 -0.00821 2.53648 R21 2.05968 0.00093 0.00350 0.00000 0.00350 2.06318 R22 2.77411 0.00146 0.03460 0.00000 0.03464 2.80875 R23 2.09777 -0.01209 0.00236 0.00000 0.00251 2.10028 R24 2.08033 0.00415 0.00927 0.00000 0.00949 2.08981 A1 1.96508 0.00337 0.00098 0.00000 0.00049 1.96556 A2 2.11795 0.00121 0.00632 0.00000 0.00583 2.12378 A3 2.15874 -0.00295 0.00502 0.00000 0.00457 2.16331 A4 2.07569 -0.00701 -0.00016 0.00000 -0.00015 2.07554 A5 2.05010 0.01704 0.01203 0.00000 0.01206 2.06216 A6 2.05488 -0.00594 -0.00881 0.00000 -0.00887 2.04601 A7 1.95165 0.00735 -0.01389 0.00000 -0.01474 1.93691 A8 2.00515 -0.00347 -0.03164 0.00000 -0.03266 1.97249 A9 1.88405 -0.00008 -0.01091 0.00000 -0.01240 1.87165 A10 1.96493 0.00500 0.00403 0.00000 0.00379 1.96873 A11 2.12520 -0.00130 0.00896 0.00000 0.00875 2.13395 A12 2.16448 -0.00341 -0.00582 0.00000 -0.00605 2.15843 A13 2.07901 -0.00270 -0.00741 0.00000 -0.00748 2.07153 A14 2.09688 0.00570 0.01516 0.00000 0.01521 2.11210 A15 2.02861 -0.00130 -0.00386 0.00000 -0.00392 2.02469 A16 1.97837 0.00067 -0.00907 0.00000 -0.00973 1.96864 A17 2.02932 -0.01263 -0.02366 0.00000 -0.02437 2.00495 A18 1.86849 0.00392 -0.00941 0.00000 -0.01029 1.85820 D1 3.00392 0.00314 0.01700 0.00000 0.01700 3.02091 D2 -0.61873 0.01053 0.02126 0.00000 0.02132 -0.59741 D3 0.19038 -0.00375 -0.02834 0.00000 -0.02847 0.16191 D4 2.85092 0.00364 -0.02408 0.00000 -0.02415 2.82677 D5 0.85932 -0.00696 0.01013 0.00000 0.00957 0.86888 D6 3.01447 -0.00377 -0.04275 0.00000 -0.04230 2.97217 D7 -2.75752 -0.00006 0.01670 0.00000 0.01613 -2.74139 D8 -0.60236 0.00313 -0.03618 0.00000 -0.03574 -0.63810 D9 3.04602 -0.00111 0.01568 0.00000 0.01573 3.06175 D10 -0.52675 0.00297 0.02470 0.00000 0.02478 -0.50197 D11 0.17807 -0.00322 -0.01735 0.00000 -0.01738 0.16069 D12 2.88849 0.00086 -0.00833 0.00000 -0.00834 2.88015 D13 0.83015 -0.00226 0.00784 0.00000 0.00761 0.83776 D14 3.00672 -0.00707 -0.03523 0.00000 -0.03512 2.97161 D15 -2.73065 0.00131 0.01557 0.00000 0.01542 -2.71524 D16 -0.55407 -0.00350 -0.02751 0.00000 -0.02731 -0.58139 Item Value Threshold Converged? Maximum Force 0.017035 0.000450 NO RMS Force 0.006790 0.000300 NO Maximum Displacement 0.070866 0.001800 NO RMS Displacement 0.028555 0.001200 NO Predicted change in Energy=-4.294678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039064 0.146764 -0.043086 2 1 0 0.022066 -0.027350 1.039834 3 1 0 1.035815 0.050733 -0.466423 4 6 0 -0.999178 0.718712 -0.684479 5 1 0 -0.891307 0.974604 -1.738414 6 6 0 -2.362278 0.434827 -0.194543 7 1 0 -2.430853 0.591139 0.900062 8 1 0 -3.122933 1.065015 -0.659637 9 6 0 -0.552596 -2.082571 -0.188009 10 1 0 -0.335603 -1.982595 -1.247982 11 1 0 0.284910 -2.467094 0.376459 12 6 0 -1.799721 -1.991350 0.299835 13 1 0 -1.961164 -2.175901 1.363735 14 6 0 -2.830310 -1.165492 -0.382089 15 1 0 -2.878524 -1.354211 -1.476309 16 1 0 -3.858824 -1.293248 0.003667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096960 0.000000 3 H 1.087175 1.817304 0.000000 4 C 1.347760 2.138412 2.152892 0.000000 5 H 2.103580 3.091412 2.487026 1.089907 0.000000 6 C 2.423295 2.724406 3.430522 1.476031 2.199694 7 H 2.680949 2.533551 3.765251 2.139331 3.078767 8 H 3.349857 3.737979 4.285007 2.151947 2.480340 9 C 2.311060 2.462065 2.674238 2.879775 3.444532 10 H 2.475141 3.030678 2.574111 2.838121 3.048665 11 H 2.658705 2.541948 2.759305 3.594973 4.207310 12 C 2.840820 2.779173 3.577362 2.992353 3.711678 13 H 3.372659 2.941834 4.158036 3.674151 4.549022 14 C 3.173365 3.384270 4.053793 2.644751 3.190511 15 H 3.580416 4.062630 4.279696 2.907912 3.072639 16 H 4.155641 4.211585 5.097526 3.563580 4.121184 6 7 8 9 10 6 C 0.000000 7 H 1.107834 0.000000 8 H 1.091809 1.770930 0.000000 9 C 3.100368 3.443904 4.091010 0.000000 10 H 3.325819 3.953261 4.171724 1.086565 0.000000 11 H 3.969231 4.123387 5.016242 1.080694 1.805155 12 C 2.539136 2.725408 3.465955 1.342250 2.130599 13 H 3.066761 2.844664 3.993404 2.097781 3.082350 14 C 1.677871 2.211160 2.266677 2.463064 2.764234 15 H 2.260552 3.103536 2.565023 2.756840 2.629344 16 H 2.294599 2.528545 2.557912 3.404544 3.801961 11 12 13 14 15 11 H 0.000000 12 C 2.139601 0.000000 13 H 2.470700 1.091790 0.000000 14 C 3.460370 1.486329 2.196415 0.000000 15 H 3.831263 2.173579 3.095573 1.111421 0.000000 16 H 4.322895 2.194303 2.495991 1.105880 1.776241 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 -1.320742 0.989614 0.257405 2 1 0 -0.993035 1.160133 1.290290 3 1 0 -1.731125 1.884319 -0.204157 4 6 0 -1.478185 -0.253375 -0.239229 5 1 0 -1.913419 -0.373377 -1.231231 6 6 0 -0.561613 -1.311527 0.228613 7 1 0 -0.503444 -1.325264 1.334833 8 1 0 -0.863865 -2.310505 -0.091908 9 6 0 0.893958 1.379014 -0.275952 10 1 0 0.549170 1.422313 -1.305452 11 1 0 0.959877 2.354255 0.184981 12 6 0 1.426737 0.267389 0.255151 13 1 0 1.823263 0.310137 1.271490 14 6 0 1.034154 -1.079717 -0.235112 15 1 0 1.055339 -1.157568 -1.343601 16 1 0 1.651386 -1.912826 0.149498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5789138 3.8916376 2.3975369 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8100647486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.571727086 A.U. after 14 cycles Convg = 0.7597D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016405930 0.019996158 0.016153916 2 1 -0.002906865 -0.000226457 -0.007909258 3 1 0.001086520 0.006032357 -0.002812182 4 6 -0.004413815 -0.018830794 -0.007663273 5 1 0.000200601 0.000735174 -0.000539887 6 6 -0.015952572 -0.002851073 0.017982554 7 1 -0.000055927 0.001189345 -0.006963382 8 1 -0.002761736 -0.000367931 -0.001628092 9 6 0.002454424 -0.020967167 -0.011713204 10 1 -0.002891965 0.001474626 0.000032866 11 1 0.000650308 -0.005597027 0.005630920 12 6 -0.010488756 0.006104057 0.004580390 13 1 0.000274887 -0.001097349 -0.000487934 14 6 0.007475697 0.009247017 -0.015035536 15 1 0.002369004 0.001283250 0.009151725 16 1 0.008554263 0.003875814 0.001220377 ------------------------------------------------------------------- Cartesian Forces: Max 0.020967167 RMS 0.008540641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016552930 RMS 0.005799163 Search for a local minimum. Step number 42 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 40 41 42 Eigenvalues --- 0.00004 0.00019 0.00124 0.01099 0.01495 Eigenvalues --- 0.01906 0.02225 0.02280 0.02323 0.02470 Eigenvalues --- 0.02564 0.02905 0.03405 0.03878 0.04832 Eigenvalues --- 0.07887 0.10154 0.11915 0.13646 0.14362 Eigenvalues --- 0.14556 0.15179 0.15600 0.15705 0.16263 Eigenvalues --- 0.16567 0.17679 0.22531 0.25461 0.27519 Eigenvalues --- 0.31950 0.32749 0.33177 0.34845 0.35811 Eigenvalues --- 0.36474 0.36510 0.37794 0.41094 0.41590 Eigenvalues --- 0.47703 0.733691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08898715D-02. Quartic linear search produced a step of 0.87923. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.255 Iteration 1 RMS(Cart)= 0.02551009 RMS(Int)= 0.00102583 Iteration 2 RMS(Cart)= 0.00079911 RMS(Int)= 0.00075630 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00075630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07295 -0.01005 0.00116 -0.01487 -0.01378 2.05918 R2 2.05446 -0.00029 0.00031 -0.00371 -0.00349 2.05097 R3 2.54690 0.00798 -0.01444 0.00063 -0.01383 2.53307 R4 4.36727 0.00272 0.04743 0.09371 0.14048 4.50775 R5 4.67734 -0.00068 0.03016 0.02540 0.05551 4.73285 R6 5.02422 0.00935 0.03439 0.04879 0.08340 5.10763 R7 4.65263 0.00654 0.02346 0.04836 0.07202 4.72465 R8 5.05358 0.00359 0.05236 0.04905 0.10160 5.15518 R9 2.05963 0.00071 0.00352 -0.01670 -0.01318 2.04644 R10 2.78930 0.00549 0.03060 0.02728 0.05794 2.84724 R11 2.09350 -0.01250 0.00521 -0.00902 -0.00361 2.08989 R12 2.06322 0.00219 0.01979 -0.00652 0.01344 2.07666 R13 3.17072 -0.00904 -0.08441 -0.04033 -0.12393 3.04679 R14 4.27182 0.00009 0.00486 -0.03858 -0.03368 4.23815 R15 4.33616 -0.01655 -0.02903 -0.03519 -0.06450 4.27167 R16 4.17849 0.00860 0.00117 -0.02327 -0.02238 4.15611 R17 4.28340 0.00030 -0.05693 -0.02592 -0.08309 4.20031 R18 2.05331 -0.00022 0.00272 -0.00920 -0.00646 2.04685 R19 2.04222 0.00072 0.01049 -0.00841 0.00198 2.04420 R20 2.53648 0.00547 -0.00722 -0.00995 -0.01719 2.51930 R21 2.06318 -0.00034 0.00308 -0.01735 -0.01427 2.04892 R22 2.80875 -0.00463 0.03046 0.01754 0.04804 2.85680 R23 2.10028 -0.00938 0.00221 0.00251 0.00468 2.10496 R24 2.08981 0.00400 0.00834 -0.00660 0.00195 2.09176 A1 1.96556 0.00387 0.00043 -0.00756 -0.00921 1.95636 A2 2.12378 0.00122 0.00512 0.01608 0.01918 2.14296 A3 2.16331 -0.00404 0.00402 0.00784 0.00989 2.17320 A4 2.07554 -0.00616 -0.00013 0.01161 0.01136 2.08690 A5 2.06216 0.01400 0.01060 -0.00858 0.00186 2.06401 A6 2.04601 -0.00413 -0.00780 0.00709 -0.00087 2.04514 A7 1.93691 0.00652 -0.01296 -0.00516 -0.01935 1.91757 A8 1.97249 0.00244 -0.02871 -0.00246 -0.03235 1.94014 A9 1.87165 -0.00071 -0.01090 -0.01117 -0.02407 1.84757 A10 1.96873 0.00430 0.00334 -0.00156 0.00043 1.96915 A11 2.13395 -0.00215 0.00769 0.00577 0.01212 2.14607 A12 2.15843 -0.00158 -0.00532 0.00816 0.00159 2.16001 A13 2.07153 0.00094 -0.00657 0.01352 0.00690 2.07843 A14 2.11210 -0.00035 0.01338 -0.01835 -0.00502 2.10707 A15 2.02469 0.00011 -0.00344 0.00889 0.00533 2.03002 A16 1.96864 -0.00135 -0.00856 -0.01261 -0.02196 1.94667 A17 2.00495 -0.01210 -0.02143 0.00081 -0.02161 1.98334 A18 1.85820 0.00340 -0.00905 -0.01253 -0.02306 1.83514 D1 3.02091 0.00359 0.01494 0.03339 0.04856 3.06947 D2 -0.59741 0.01079 0.01874 0.05795 0.07706 -0.52036 D3 0.16191 -0.00182 -0.02503 -0.03971 -0.06507 0.09684 D4 2.82677 0.00539 -0.02123 -0.01515 -0.03657 2.79020 D5 0.86888 -0.00658 0.00841 -0.01607 -0.00826 0.86062 D6 2.97217 -0.00111 -0.03719 -0.03590 -0.07236 2.89981 D7 -2.74139 -0.00016 0.01418 0.00940 0.02288 -2.71850 D8 -0.63810 0.00531 -0.03142 -0.01043 -0.04122 -0.67932 D9 3.06175 -0.00090 0.01383 0.02838 0.04225 3.10401 D10 -0.50197 0.00099 0.02179 0.04157 0.06340 -0.43857 D11 0.16069 -0.00451 -0.01529 -0.03782 -0.05334 0.10735 D12 2.88015 -0.00262 -0.00733 -0.02463 -0.03220 2.84795 D13 0.83776 -0.00091 0.00669 -0.00203 0.00405 0.84181 D14 2.97161 -0.00696 -0.03087 -0.02864 -0.05911 2.91250 D15 -2.71524 0.00113 0.01355 0.01212 0.02509 -2.69015 D16 -0.58139 -0.00492 -0.02401 -0.01449 -0.03807 -0.61946 Item Value Threshold Converged? Maximum Force 0.016553 0.000450 NO RMS Force 0.005799 0.000300 NO Maximum Displacement 0.080276 0.001800 NO RMS Displacement 0.025542 0.001200 NO Predicted change in Energy=-4.955779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058742 0.189245 -0.037297 2 1 0 0.043248 -0.014588 1.033026 3 1 0 1.050917 0.070955 -0.461008 4 6 0 -0.991108 0.702980 -0.693557 5 1 0 -0.896937 0.947614 -1.744284 6 6 0 -2.373671 0.395162 -0.179852 7 1 0 -2.422630 0.590187 0.907636 8 1 0 -3.123133 1.055870 -0.637459 9 6 0 -0.569825 -2.106714 -0.190920 10 1 0 -0.342042 -1.970169 -1.241004 11 1 0 0.274599 -2.472845 0.377469 12 6 0 -1.801200 -1.986849 0.305716 13 1 0 -1.963942 -2.171597 1.361632 14 6 0 -2.836203 -1.134615 -0.392754 15 1 0 -2.881556 -1.357970 -1.483086 16 1 0 -3.866693 -1.294681 -0.021637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 H 1.085328 1.804121 0.000000 4 C 1.340442 2.136794 2.150209 0.000000 5 H 2.098154 3.085973 2.491879 1.082931 0.000000 6 C 2.445272 2.735044 3.451371 1.506694 2.221125 7 H 2.685304 2.542052 3.769392 2.150767 3.080288 8 H 3.351949 3.736626 4.292306 2.161761 2.488520 9 C 2.385398 2.500178 2.728002 2.885222 3.442217 10 H 2.504518 3.023898 2.591316 2.804766 3.012417 11 H 2.702840 2.554663 2.788662 3.582593 4.192120 12 C 2.883128 2.796566 3.599583 2.981607 3.692054 13 H 3.409079 2.964705 4.176174 3.665160 4.529314 14 C 3.203070 3.402726 4.070352 2.621376 3.150089 15 H 3.623470 4.085337 4.307066 2.905971 3.053302 16 H 4.196584 4.247186 5.122587 3.565265 4.100591 6 7 8 9 10 6 C 0.000000 7 H 1.105921 0.000000 8 H 1.098924 1.759229 0.000000 9 C 3.084375 3.451519 4.089098 0.000000 10 H 3.293684 3.937121 4.153992 1.083147 0.000000 11 H 3.943273 4.115614 5.002648 1.081743 1.803437 12 C 2.497494 2.718381 3.448946 1.333154 2.126444 13 H 3.021970 2.836187 3.969463 2.087628 3.073248 14 C 1.612290 2.199317 2.222708 2.474305 2.763787 15 H 2.242731 3.117929 2.569060 2.752166 2.623457 16 H 2.260468 2.549823 2.541104 3.399617 3.790291 11 12 13 14 15 11 H 0.000000 12 C 2.133139 0.000000 13 H 2.463816 1.084240 0.000000 14 C 3.472922 1.511752 2.216764 0.000000 15 H 3.829612 2.182309 3.097810 1.113898 0.000000 16 H 4.324078 2.202843 2.510553 1.106914 1.763614 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 -1.472683 0.827247 0.263240 2 1 0 -1.148207 1.051291 1.279064 3 1 0 -1.960730 1.675615 -0.205820 4 6 0 -1.431400 -0.407816 -0.256090 5 1 0 -1.829216 -0.584153 -1.247749 6 6 0 -0.367159 -1.353687 0.236704 7 1 0 -0.355517 -1.363175 1.342523 8 1 0 -0.581644 -2.386850 -0.070220 9 6 0 0.758462 1.470559 -0.282896 10 1 0 0.379741 1.463448 -1.297651 11 1 0 0.691479 2.444448 0.183174 12 6 0 1.382679 0.428084 0.265647 13 1 0 1.767763 0.515955 1.275383 14 6 0 1.127664 -0.975567 -0.234478 15 1 0 1.189573 -1.031433 -1.345250 16 1 0 1.861372 -1.718071 0.133786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614176 3.8717831 2.3922453 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7013104578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.575800960 A.U. after 13 cycles Convg = 0.2713D-08 -V/T = 2.0100 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015923076 0.018125607 0.010654642 2 1 -0.004616720 -0.000575717 -0.003181732 3 1 0.002569198 0.007854629 -0.004203517 4 6 -0.013789244 -0.020302699 0.002160507 5 1 0.000494291 0.001725974 -0.004674572 6 6 -0.008614521 0.014020489 0.006984592 7 1 0.000023206 -0.001892460 -0.005062228 8 1 -0.000536145 -0.002157765 -0.000314644 9 6 0.006681956 -0.021837813 -0.008583528 10 1 -0.002993326 0.001409042 -0.002163440 11 1 0.000125084 -0.006557356 0.005118227 12 6 -0.016804875 0.008964429 -0.003181936 13 1 -0.001086468 -0.001729765 0.004073825 14 6 0.010733495 -0.006263149 -0.009228592 15 1 0.003572613 0.003898526 0.009506578 16 1 0.008318381 0.005318029 0.002095817 ------------------------------------------------------------------- Cartesian Forces: Max 0.021837813 RMS 0.008332618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016141240 RMS 0.005860632 Search for a local minimum. Step number 43 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 Trust test= 8.22D-01 RLast= 3.48D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00013 0.00052 0.00150 0.00948 0.01415 Eigenvalues --- 0.01895 0.02234 0.02268 0.02345 0.02450 Eigenvalues --- 0.02509 0.02924 0.03355 0.04114 0.05083 Eigenvalues --- 0.06568 0.09311 0.10499 0.13441 0.14030 Eigenvalues --- 0.14710 0.15046 0.15462 0.15689 0.15911 Eigenvalues --- 0.16427 0.17171 0.22234 0.24354 0.28258 Eigenvalues --- 0.31892 0.32260 0.33119 0.34534 0.35137 Eigenvalues --- 0.36170 0.36509 0.37407 0.39151 0.41364 Eigenvalues --- 0.47241 0.760101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06186961D-02. Quartic linear search produced a step of 0.48577. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.05946659 RMS(Int)= 0.00241763 Iteration 2 RMS(Cart)= 0.00416680 RMS(Int)= 0.00079403 Iteration 3 RMS(Cart)= 0.00001017 RMS(Int)= 0.00079398 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 -0.00457 -0.00669 0.01993 0.01321 2.07238 R2 2.05097 0.00175 -0.00170 -0.00494 -0.00645 2.04452 R3 2.53307 0.00896 -0.00672 0.00155 -0.00500 2.52807 R4 4.50775 0.00360 0.06824 0.10099 0.16931 4.67706 R5 4.73285 -0.00068 0.02697 0.03271 0.05947 4.79232 R6 5.10763 0.01286 0.04051 0.10535 0.14613 5.25376 R7 4.72465 0.00504 0.03499 0.02696 0.06208 4.78673 R8 5.15518 0.00278 0.04935 0.15696 0.20595 5.36113 R9 2.04644 0.00497 -0.00640 0.02281 0.01641 2.06285 R10 2.84724 -0.00527 0.02815 -0.03163 -0.00331 2.84393 R11 2.08989 -0.00916 -0.00176 0.01249 0.01120 2.10109 R12 2.07666 -0.00500 0.00653 0.01586 0.02274 2.09941 R13 3.04679 -0.00139 -0.06020 0.00424 -0.05511 2.99167 R14 4.23815 -0.00222 -0.01636 0.01065 -0.00531 4.23283 R15 4.27167 -0.01614 -0.03133 0.02667 -0.00479 4.26687 R16 4.15611 0.00541 -0.01087 -0.00646 -0.01797 4.13814 R17 4.20031 0.00579 -0.04036 0.00393 -0.03692 4.16339 R18 2.04685 0.00186 -0.00314 0.01412 0.01104 2.05789 R19 2.04420 -0.00111 0.00096 0.02789 0.02873 2.07293 R20 2.51930 0.00853 -0.00835 0.01217 0.00365 2.52295 R21 2.04892 0.00443 -0.00693 0.02328 0.01635 2.06527 R22 2.85680 -0.01115 0.02334 -0.01992 0.00329 2.86008 R23 2.10496 -0.00860 0.00227 0.00806 0.01003 2.11500 R24 2.09176 0.00424 0.00095 -0.01225 -0.01120 2.08056 A1 1.95636 0.00622 -0.00447 0.01451 0.00746 1.96382 A2 2.14296 -0.00130 0.00932 -0.00628 0.00045 2.14340 A3 2.17320 -0.00472 0.00480 -0.00029 0.00182 2.17503 A4 2.08690 -0.00611 0.00552 -0.02649 -0.02152 2.06538 A5 2.06401 0.01278 0.00090 0.08046 0.08121 2.14523 A6 2.04514 -0.00360 -0.00042 -0.04036 -0.04141 2.00373 A7 1.91757 0.00565 -0.00940 0.01186 0.00155 1.91911 A8 1.94014 0.00759 -0.01572 -0.01228 -0.02877 1.91136 A9 1.84757 0.00033 -0.01169 0.00592 -0.00654 1.84103 A10 1.96915 0.00423 0.00021 0.01647 0.01493 1.98409 A11 2.14607 -0.00317 0.00589 0.01276 0.01688 2.16295 A12 2.16001 -0.00055 0.00077 -0.02389 -0.02477 2.13524 A13 2.07843 0.00228 0.00335 -0.03968 -0.03649 2.04194 A14 2.10707 -0.00221 -0.00244 0.06939 0.06656 2.17363 A15 2.03002 0.00000 0.00259 -0.02054 -0.01813 2.01189 A16 1.94667 -0.00145 -0.01067 0.00418 -0.00654 1.94013 A17 1.98334 -0.01039 -0.01050 0.00785 -0.00299 1.98035 A18 1.83514 0.00363 -0.01120 0.00891 -0.00280 1.83235 D1 3.06947 0.00273 0.02359 0.02326 0.04668 3.11614 D2 -0.52036 0.00933 0.03743 0.04627 0.08418 -0.43617 D3 0.09684 0.00057 -0.03161 -0.04050 -0.07223 0.02461 D4 2.79020 0.00717 -0.01777 -0.01749 -0.03472 2.75548 D5 0.86062 -0.00664 -0.00401 -0.02550 -0.02939 0.83123 D6 2.89981 0.00181 -0.03515 -0.01828 -0.05329 2.84652 D7 -2.71850 -0.00098 0.01112 -0.00045 0.01061 -2.70789 D8 -0.67932 0.00747 -0.02002 0.00676 -0.01329 -0.69261 D9 3.10401 -0.00042 0.02053 0.01462 0.03517 3.13917 D10 -0.43857 -0.00020 0.03080 0.03552 0.06603 -0.37255 D11 0.10735 -0.00535 -0.02591 -0.03518 -0.06116 0.04619 D12 2.84795 -0.00513 -0.01564 -0.01427 -0.03030 2.81765 D13 0.84181 -0.00114 0.00197 -0.02420 -0.02282 0.81900 D14 2.91250 -0.00464 -0.02871 -0.00432 -0.03306 2.87944 D15 -2.69015 -0.00040 0.01219 -0.00881 0.00310 -2.68705 D16 -0.61946 -0.00390 -0.01850 0.01107 -0.00715 -0.62661 Item Value Threshold Converged? Maximum Force 0.016141 0.000450 NO RMS Force 0.005861 0.000300 NO Maximum Displacement 0.194843 0.001800 NO RMS Displacement 0.061823 0.001200 NO Predicted change in Energy=-4.566907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114588 0.238371 -0.053624 2 1 0 0.146354 -0.019059 1.011918 3 1 0 1.079872 0.140827 -0.532420 4 6 0 -0.994429 0.675210 -0.661042 5 1 0 -0.937652 0.933522 -1.720132 6 6 0 -2.378598 0.360295 -0.161293 7 1 0 -2.439061 0.548756 0.932797 8 1 0 -3.107956 1.059376 -0.623410 9 6 0 -0.576832 -2.134806 -0.178397 10 1 0 -0.279249 -1.981563 -1.214667 11 1 0 0.236904 -2.490122 0.465712 12 6 0 -1.821737 -1.963519 0.272528 13 1 0 -1.994672 -2.151332 1.335183 14 6 0 -2.875051 -1.121478 -0.414604 15 1 0 -2.918623 -1.344123 -1.510577 16 1 0 -3.895293 -1.308373 -0.045350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096658 0.000000 3 H 1.081912 1.811629 0.000000 4 C 1.337798 2.140606 2.145887 0.000000 5 H 2.089902 3.089754 2.471725 1.091613 0.000000 6 C 2.498486 2.809932 3.485243 1.504941 2.198840 7 H 2.755083 2.648215 3.833556 2.154826 3.072508 8 H 3.373943 3.798402 4.288346 2.148487 2.434925 9 C 2.474994 2.533028 2.836989 2.881583 3.452792 10 H 2.535989 2.998373 2.610979 2.806498 3.030959 11 H 2.780170 2.532329 2.937474 3.578419 4.228337 12 C 2.950262 2.863739 3.673629 2.918712 3.625623 13 H 3.476844 3.038928 4.265531 3.602047 4.468620 14 C 3.304154 3.518407 4.153157 2.612577 3.111422 15 H 3.718517 4.184837 4.376051 2.915809 3.025860 16 H 4.297863 4.372077 5.204775 3.567729 4.071686 6 7 8 9 10 6 C 0.000000 7 H 1.111847 0.000000 8 H 1.110959 1.769162 0.000000 9 C 3.077691 3.450239 4.099686 0.000000 10 H 3.316801 3.959660 4.195055 1.088988 0.000000 11 H 3.919039 4.075994 4.997320 1.096947 1.829951 12 C 2.428664 2.669938 3.405137 1.335088 2.142742 13 H 2.948748 2.765841 3.922262 2.073998 3.077862 14 C 1.583125 2.189808 2.203173 2.522784 2.849217 15 H 2.239919 3.127787 2.568993 2.807822 2.731334 16 H 2.257933 2.554665 2.561306 3.422407 3.859567 11 12 13 14 15 11 H 0.000000 12 C 2.133690 0.000000 13 H 2.418820 1.092893 0.000000 14 C 3.511752 1.513490 2.213012 0.000000 15 H 3.895688 2.183180 3.098971 1.119208 0.000000 16 H 4.328136 2.197702 2.495758 1.100987 1.761265 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 -1.708947 0.449880 0.236140 2 1 0 -1.457437 0.814319 1.239428 3 1 0 -2.381756 1.114391 -0.289491 4 6 0 -1.265047 -0.717458 -0.243420 5 1 0 -1.580410 -1.020287 -1.243650 6 6 0 -0.005003 -1.377376 0.248152 7 1 0 0.009348 -1.387290 1.359862 8 1 0 -0.001649 -2.445305 -0.058029 9 6 0 0.408194 1.628427 -0.268180 10 1 0 -0.006528 1.569833 -1.273400 11 1 0 0.124551 2.539441 0.273014 12 6 0 1.229400 0.714184 0.253587 13 1 0 1.580416 0.887406 1.273978 14 6 0 1.347518 -0.712754 -0.236872 15 1 0 1.431482 -0.750963 -1.352272 16 1 0 2.245290 -1.230961 0.134123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5163425 3.8313312 2.3563915 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9304762978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.578018817 A.U. after 13 cycles Convg = 0.9498D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005885834 0.011757483 0.017216924 2 1 -0.004016493 0.001238560 -0.006788928 3 1 0.003775200 0.009403619 -0.004987526 4 6 -0.008239543 -0.015087620 -0.011717249 5 1 0.001139030 0.001154412 0.000121684 6 6 -0.016041625 0.027326716 0.009839419 7 1 0.000099751 -0.003138330 -0.007957012 8 1 0.003875019 -0.005037261 0.003462830 9 6 0.007156954 -0.018730747 -0.004577105 10 1 -0.003942550 -0.000630043 0.001503385 11 1 -0.007282760 -0.003640309 -0.002494804 12 6 -0.012611387 -0.002601749 0.006338431 13 1 -0.001458562 -0.000749811 -0.000889810 14 6 0.022463985 -0.013669869 -0.014881427 15 1 0.003681163 0.005907371 0.011733353 16 1 0.005515986 0.006497577 0.004077834 ------------------------------------------------------------------- Cartesian Forces: Max 0.027326716 RMS 0.009392017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021190998 RMS 0.008081137 Search for a local minimum. Step number 44 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 Trust test= 4.86D-01 RLast= 3.95D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00012 0.00047 0.00358 0.01352 0.01875 Eigenvalues --- 0.02197 0.02242 0.02335 0.02364 0.02415 Eigenvalues --- 0.02585 0.02894 0.03698 0.04200 0.05372 Eigenvalues --- 0.08668 0.10388 0.13233 0.13573 0.14300 Eigenvalues --- 0.14918 0.15540 0.15583 0.15843 0.15877 Eigenvalues --- 0.16804 0.20407 0.21938 0.22501 0.27532 Eigenvalues --- 0.31347 0.32257 0.33031 0.34637 0.35636 Eigenvalues --- 0.36143 0.36507 0.37626 0.40060 0.40819 Eigenvalues --- 0.47265 0.666611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.63251207D-02. Quartic linear search produced a step of -0.11184. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.04285204 RMS(Int)= 0.00106266 Iteration 2 RMS(Cart)= 0.00113142 RMS(Int)= 0.00027819 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00027819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07238 -0.00800 -0.00148 0.00986 0.00826 2.08064 R2 2.04452 0.00607 0.00072 -0.00974 -0.00929 2.03522 R3 2.52807 0.00740 0.00056 -0.03622 -0.03593 2.49214 R4 4.67706 0.00794 -0.01894 0.10011 0.08067 4.75773 R5 4.79232 -0.00059 -0.00665 0.05065 0.04364 4.83597 R6 5.25376 0.01651 -0.01634 0.11796 0.10142 5.35518 R7 4.78673 0.00371 -0.00694 0.05145 0.04500 4.83173 R8 5.36113 -0.00266 -0.02303 0.07224 0.04977 5.41090 R9 2.06285 0.00022 -0.00183 -0.02474 -0.02657 2.03628 R10 2.84393 -0.00373 0.00037 0.02144 0.02159 2.86552 R11 2.10109 -0.01182 -0.00125 -0.00326 -0.00437 2.09672 R12 2.09941 -0.01785 -0.00254 0.00155 -0.00127 2.09813 R13 2.99167 0.00569 0.00616 -0.06764 -0.06148 2.93019 R14 4.23283 -0.00579 0.00059 -0.02504 -0.02425 4.20858 R15 4.26687 -0.02119 0.00054 -0.10931 -0.10911 4.15776 R16 4.13814 0.00476 0.00201 0.00981 0.01163 4.14977 R17 4.16339 0.01462 0.00413 -0.04437 -0.03986 4.12353 R18 2.05789 -0.00244 -0.00123 -0.01175 -0.01290 2.04499 R19 2.07293 -0.01328 -0.00321 -0.01578 -0.01890 2.05403 R20 2.52295 -0.00093 -0.00041 0.01437 0.01423 2.53718 R21 2.06527 -0.00050 -0.00183 -0.02404 -0.02587 2.03940 R22 2.86008 -0.01127 -0.00037 0.04012 0.04002 2.90010 R23 2.11500 -0.00846 -0.00112 -0.02338 -0.02465 2.09034 R24 2.08056 0.01137 0.00125 -0.00122 0.00029 2.08085 A1 1.96382 0.00684 -0.00083 0.00815 0.00745 1.97127 A2 2.14340 -0.00092 -0.00005 -0.00237 -0.00232 2.14109 A3 2.17503 -0.00611 -0.00020 -0.00484 -0.00472 2.17030 A4 2.06538 -0.00200 0.00241 0.01651 0.01893 2.08431 A5 2.14523 0.00042 -0.00908 -0.01384 -0.02367 2.12155 A6 2.00373 0.00359 0.00463 0.01444 0.01916 2.02289 A7 1.91911 0.00591 -0.00017 0.00555 0.00523 1.92435 A8 1.91136 0.01492 0.00322 0.00424 0.00775 1.91911 A9 1.84103 0.00013 0.00073 -0.00387 -0.00314 1.83789 A10 1.98409 0.00236 -0.00167 0.00176 -0.00021 1.98387 A11 2.16295 -0.00426 -0.00189 0.00245 0.00028 2.16323 A12 2.13524 0.00213 0.00277 -0.00161 0.00080 2.13604 A13 2.04194 0.01000 0.00408 0.00882 0.01278 2.05472 A14 2.17363 -0.01643 -0.00744 -0.01885 -0.02585 2.14778 A15 2.01189 0.00519 0.00203 0.01555 0.01736 2.02925 A16 1.94013 -0.00160 0.00073 0.00210 0.00290 1.94303 A17 1.98035 -0.01177 0.00033 -0.01549 -0.01542 1.96493 A18 1.83235 0.00309 0.00031 -0.01500 -0.01480 1.81754 D1 3.11614 0.00089 -0.00522 0.01291 0.00819 3.12433 D2 -0.43617 0.00739 -0.00941 0.06529 0.05621 -0.37997 D3 0.02461 0.00581 0.00808 -0.01238 -0.00461 0.02000 D4 2.75548 0.01232 0.00388 0.04001 0.04341 2.79888 D5 0.83123 -0.00667 0.00329 -0.04538 -0.04192 0.78931 D6 2.84652 0.00535 0.00596 -0.04449 -0.03825 2.80828 D7 -2.70789 -0.00154 -0.00119 0.00606 0.00491 -2.70299 D8 -0.69261 0.01048 0.00149 0.00696 0.00859 -0.68402 D9 3.13917 -0.00025 -0.00393 0.02145 0.01716 -3.12685 D10 -0.37255 -0.00270 -0.00738 0.04280 0.03518 -0.33736 D11 0.04619 -0.00640 0.00684 -0.04856 -0.04163 0.00455 D12 2.81765 -0.00885 0.00339 -0.02722 -0.02361 2.79404 D13 0.81900 0.00071 0.00255 -0.01606 -0.01370 0.80529 D14 2.87944 -0.00434 0.00370 -0.04417 -0.04066 2.83878 D15 -2.68705 -0.00068 -0.00035 0.00384 0.00338 -2.68367 D16 -0.62661 -0.00573 0.00080 -0.02427 -0.02358 -0.65018 Item Value Threshold Converged? Maximum Force 0.021191 0.000450 NO RMS Force 0.008081 0.000300 NO Maximum Displacement 0.099682 0.001800 NO RMS Displacement 0.043138 0.001200 NO Predicted change in Energy=-5.661883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080413 0.247632 -0.069888 2 1 0 0.096630 -0.010124 1.000420 3 1 0 1.045554 0.154973 -0.538751 4 6 0 -1.009185 0.663251 -0.685705 5 1 0 -0.961872 0.916708 -1.731956 6 6 0 -2.391917 0.368805 -0.137324 7 1 0 -2.421743 0.563950 0.954507 8 1 0 -3.132041 1.067900 -0.580284 9 6 0 -0.565320 -2.183684 -0.172139 10 1 0 -0.268605 -2.021649 -1.200137 11 1 0 0.243448 -2.530300 0.465985 12 6 0 -1.807091 -1.971329 0.292114 13 1 0 -1.989117 -2.152698 1.340281 14 6 0 -2.832129 -1.088406 -0.432417 15 1 0 -2.865873 -1.316148 -1.514355 16 1 0 -3.862586 -1.266898 -0.087729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101028 0.000000 3 H 1.076994 1.815699 0.000000 4 C 1.318785 2.125860 2.121767 0.000000 5 H 2.072797 3.073325 2.456367 1.077553 0.000000 6 C 2.476216 2.762411 3.467431 1.516366 2.210900 7 H 2.722173 2.583384 3.797266 2.166904 3.077782 8 H 3.354579 3.753009 4.276384 2.163648 2.461471 9 C 2.517682 2.556841 2.863326 2.926739 3.493238 10 H 2.559084 3.003678 2.627191 2.832276 3.065517 11 H 2.833839 2.580400 2.977173 3.618597 4.262113 12 C 2.935559 2.823505 3.653640 2.921266 3.626571 13 H 3.468878 3.009397 4.250334 3.604782 4.462636 14 C 3.224798 3.434144 4.073540 2.540784 3.034328 15 H 3.634899 4.099539 4.291301 2.837599 2.942485 16 H 4.223903 4.294060 5.129813 3.496419 3.985694 6 7 8 9 10 6 C 0.000000 7 H 1.109534 0.000000 8 H 1.110284 1.764673 0.000000 9 C 3.138928 3.502160 4.162624 0.000000 10 H 3.369317 3.995474 4.257793 1.082162 0.000000 11 H 3.964081 4.112940 5.043376 1.086946 1.815733 12 C 2.450034 2.691505 3.428335 1.342618 2.143895 13 H 2.950176 2.777797 3.920088 2.077396 3.071003 14 C 1.550590 2.195963 2.182079 2.530968 2.834077 15 H 2.227086 3.134852 2.574299 2.801197 2.709662 16 H 2.200193 2.552310 2.495513 3.423388 3.837161 11 12 13 14 15 11 H 0.000000 12 C 2.132461 0.000000 13 H 2.427205 1.079204 0.000000 14 C 3.513596 1.534666 2.232900 0.000000 15 H 3.881210 2.193994 3.101203 1.106162 0.000000 16 H 4.331547 2.205802 2.516692 1.101141 1.741012 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 -1.502287 0.880275 0.238805 2 1 0 -1.143663 1.136540 1.247754 3 1 0 -1.962303 1.712295 -0.267203 4 6 0 -1.405482 -0.335103 -0.263867 5 1 0 -1.788487 -0.531411 -1.251739 6 6 0 -0.396086 -1.334950 0.266030 7 1 0 -0.400990 -1.334488 1.375553 8 1 0 -0.691795 -2.363978 -0.027890 9 6 0 0.891471 1.478679 -0.261752 10 1 0 0.466482 1.545246 -1.254740 11 1 0 0.876919 2.419128 0.283037 12 6 0 1.384460 0.347998 0.268479 13 1 0 1.772228 0.392677 1.274621 14 6 0 1.033144 -1.048321 -0.262624 15 1 0 1.098754 -1.087260 -1.366151 16 1 0 1.741525 -1.820215 0.076327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4824610 3.8571211 2.3681746 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3256641024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.581401325 A.U. after 14 cycles Convg = 0.8163D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020750949 0.006329235 0.027570194 2 1 -0.003048712 0.002143812 -0.009667944 3 1 0.007420610 0.007591739 -0.005765226 4 6 -0.026696875 -0.005573103 -0.003267778 5 1 0.000441228 0.002808721 -0.008901622 6 6 -0.003123047 0.031269002 -0.001267938 7 1 0.000134412 -0.005297783 -0.006931508 8 1 0.003817758 -0.004798605 0.002597998 9 6 -0.006893318 -0.013108832 0.001689225 10 1 -0.003182870 0.000347118 -0.002970525 11 1 -0.002679791 -0.006996897 0.001701578 12 6 -0.005056292 0.004131559 -0.014500063 13 1 -0.003415468 -0.001451284 0.007258892 14 6 0.011606485 -0.025927513 0.003895455 15 1 0.005689893 0.005981095 0.004519134 16 1 0.004235039 0.002551734 0.004040128 ------------------------------------------------------------------- Cartesian Forces: Max 0.031269002 RMS 0.010212925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025207903 RMS 0.007145363 Search for a local minimum. Step number 45 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 45 Trust test= 5.97D-01 RLast= 2.55D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00022 0.00065 0.00684 0.01340 0.01795 Eigenvalues --- 0.02001 0.02208 0.02254 0.02342 0.02409 Eigenvalues --- 0.02535 0.02813 0.04240 0.04429 0.06820 Eigenvalues --- 0.08756 0.10624 0.11851 0.13387 0.14241 Eigenvalues --- 0.15080 0.15473 0.15665 0.15859 0.16160 Eigenvalues --- 0.16667 0.17592 0.22229 0.26305 0.27711 Eigenvalues --- 0.31247 0.32180 0.33614 0.35362 0.35946 Eigenvalues --- 0.36503 0.36737 0.38713 0.39188 0.42487 Eigenvalues --- 0.48334 0.654861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.48259398D-02. Quartic linear search produced a step of 0.04373. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.04171200 RMS(Int)= 0.00145030 Iteration 2 RMS(Cart)= 0.00231034 RMS(Int)= 0.00047254 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00047252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08064 -0.01121 0.00036 -0.02877 -0.02836 2.05228 R2 2.03522 0.00642 -0.00041 0.00212 0.00218 2.03740 R3 2.49214 0.02521 -0.00157 0.04516 0.04394 2.53608 R4 4.75773 0.00689 0.00353 0.10499 0.10955 4.86728 R5 4.83597 -0.00129 0.00191 0.03494 0.03672 4.87269 R6 5.35518 0.01063 0.00444 0.08621 0.09090 5.44608 R7 4.83173 0.00503 0.00197 0.09757 0.09932 4.93105 R8 5.41090 0.00426 0.00218 0.11896 0.12018 5.53109 R9 2.03628 0.00932 -0.00116 0.01023 0.00907 2.04535 R10 2.86552 -0.00750 0.00094 0.01535 0.01658 2.88209 R11 2.09672 -0.00625 -0.00019 -0.01872 -0.01844 2.07828 R12 2.09813 -0.01624 -0.00006 0.00218 0.00256 2.10069 R13 2.93019 0.01118 -0.00269 -0.00851 -0.01087 2.91932 R14 4.20858 -0.00845 -0.00106 -0.03637 -0.03693 4.17166 R15 4.15776 -0.00628 -0.00477 -0.03391 -0.03841 4.11935 R16 4.14977 -0.00201 0.00051 -0.00044 -0.00056 4.14921 R17 4.12353 0.01300 -0.00174 -0.01838 -0.02070 4.10283 R18 2.04499 0.00233 -0.00056 0.00295 0.00241 2.04740 R19 2.05403 -0.00373 -0.00083 0.01997 0.01903 2.07306 R20 2.53718 -0.00805 0.00062 0.01489 0.01518 2.55236 R21 2.03940 0.00787 -0.00113 0.00698 0.00585 2.04525 R22 2.90010 -0.01833 0.00175 -0.01488 -0.01347 2.88663 R23 2.09034 0.00065 -0.00108 0.00268 0.00122 2.09156 R24 2.08085 0.00162 0.00001 -0.01711 -0.01729 2.06356 A1 1.97127 0.00469 0.00033 0.00662 0.00595 1.97722 A2 2.14109 -0.00140 -0.00010 0.00925 0.00821 2.14929 A3 2.17030 -0.00323 -0.00021 -0.01333 -0.01469 2.15561 A4 2.08431 -0.00068 0.00083 -0.01512 -0.01522 2.06909 A5 2.12155 -0.00045 -0.00104 0.05912 0.05801 2.17956 A6 2.02289 0.00176 0.00084 -0.02515 -0.02520 1.99768 A7 1.92435 0.00146 0.00023 0.02555 0.02511 1.94946 A8 1.91911 0.01203 0.00034 0.01178 0.01149 1.93061 A9 1.83789 0.00125 -0.00014 0.00260 0.00205 1.83994 A10 1.98387 0.00371 -0.00001 0.02185 0.02151 2.00538 A11 2.16323 -0.00382 0.00001 0.00211 0.00181 2.16504 A12 2.13604 0.00011 0.00003 -0.02430 -0.02452 2.11152 A13 2.05472 0.00622 0.00056 -0.00415 -0.00339 2.05132 A14 2.14778 -0.00842 -0.00113 0.00488 0.00333 2.15112 A15 2.02925 0.00158 0.00076 0.00214 0.00303 2.03228 A16 1.94303 -0.00355 0.00013 -0.00605 -0.00558 1.93745 A17 1.96493 -0.00612 -0.00067 -0.00252 -0.00300 1.96193 A18 1.81754 0.00496 -0.00065 0.01460 0.01399 1.83153 D1 3.12433 0.00377 0.00036 0.04965 0.04954 -3.10932 D2 -0.37997 0.00613 0.00246 0.10476 0.10728 -0.27269 D3 0.02000 0.00192 -0.00020 -0.04071 -0.04046 -0.02046 D4 2.79888 0.00429 0.00190 0.01440 0.01728 2.81617 D5 0.78931 -0.00308 -0.00183 -0.05504 -0.05681 0.73250 D6 2.80828 0.00631 -0.00167 -0.03018 -0.03213 2.77614 D7 -2.70299 -0.00125 0.00021 -0.00057 -0.00008 -2.70306 D8 -0.68402 0.00814 0.00038 0.02429 0.02461 -0.65941 D9 -3.12685 -0.00119 0.00075 0.01699 0.01770 -3.10915 D10 -0.33736 -0.00277 0.00154 0.02682 0.02818 -0.30918 D11 0.00455 -0.00130 -0.00182 -0.02649 -0.02844 -0.02389 D12 2.79404 -0.00288 -0.00103 -0.01666 -0.01795 2.77608 D13 0.80529 -0.00022 -0.00060 -0.01590 -0.01672 0.78857 D14 2.83878 -0.00025 -0.00178 -0.00312 -0.00472 2.83407 D15 -2.68367 -0.00088 0.00015 -0.00738 -0.00754 -2.69122 D16 -0.65018 -0.00091 -0.00103 0.00540 0.00446 -0.64572 Item Value Threshold Converged? Maximum Force 0.025208 0.000450 NO RMS Force 0.007145 0.000300 NO Maximum Displacement 0.145347 0.001800 NO RMS Displacement 0.042071 0.001200 NO Predicted change in Energy=-5.221869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124981 0.277500 -0.055132 2 1 0 0.173544 0.006918 0.995519 3 1 0 1.073019 0.192324 -0.561460 4 6 0 -1.015216 0.626186 -0.671114 5 1 0 -0.983271 0.852758 -1.729002 6 6 0 -2.415491 0.376152 -0.120877 7 1 0 -2.472773 0.588407 0.956702 8 1 0 -3.150929 1.060737 -0.596496 9 6 0 -0.571962 -2.198788 -0.182629 10 1 0 -0.260599 -1.999946 -1.201136 11 1 0 0.225005 -2.551911 0.483397 12 6 0 -1.820876 -1.979894 0.282721 13 1 0 -2.008737 -2.187390 1.328199 14 6 0 -2.832463 -1.080012 -0.424583 15 1 0 -2.849821 -1.281311 -1.512793 16 1 0 -3.855846 -1.259747 -0.088693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086021 0.000000 3 H 1.078146 1.807654 0.000000 4 C 1.342037 2.138763 2.135646 0.000000 5 H 2.088296 3.078422 2.455128 1.082350 0.000000 6 C 2.543236 2.843550 3.521023 1.525138 2.205555 7 H 2.805137 2.709729 3.877413 2.185333 3.082450 8 H 3.411469 3.833689 4.312436 2.180751 2.454499 9 C 2.575652 2.609397 2.926924 2.900960 3.445631 10 H 2.578517 3.006872 2.644573 2.783332 2.989785 11 H 2.881941 2.610081 3.056416 3.601575 4.236320 12 C 2.999389 2.904001 3.715616 2.889730 3.573867 13 H 3.541474 3.112558 4.327940 3.591732 4.431766 14 C 3.275028 3.497741 4.109788 2.504850 2.976007 15 H 3.661162 4.134235 4.297127 2.777183 2.843414 16 H 4.267463 4.360728 5.160012 3.459066 3.924917 6 7 8 9 10 6 C 0.000000 7 H 1.099777 0.000000 8 H 1.111638 1.759380 0.000000 9 C 3.167449 3.560844 4.176944 0.000000 10 H 3.384725 4.031072 4.252926 1.083439 0.000000 11 H 3.988849 4.166967 5.061060 1.097015 1.837969 12 C 2.463212 2.734116 3.433293 1.350649 2.153300 13 H 2.972712 2.838730 3.944538 2.084959 3.080366 14 C 1.544836 2.195665 2.171124 2.533786 2.839683 15 H 2.207546 3.120323 2.532875 2.792801 2.705113 16 H 2.179868 2.534051 2.477784 3.416800 3.835522 11 12 13 14 15 11 H 0.000000 12 C 2.133800 0.000000 13 H 2.415816 1.082299 0.000000 14 C 3.512695 1.527539 2.230932 0.000000 15 H 3.879916 2.184174 3.098328 1.106808 0.000000 16 H 4.318602 2.190357 2.505977 1.091989 1.743735 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 1.670651 0.660015 -0.246669 2 1 0 1.374020 0.991168 -1.237522 3 1 0 2.246601 1.394163 0.293428 4 6 0 1.304952 -0.522557 0.271840 5 1 0 1.617927 -0.764666 1.279269 6 6 0 0.183676 -1.403095 -0.269862 7 1 0 0.194291 -1.444737 -1.368799 8 1 0 0.314110 -2.454387 0.067052 9 6 0 -0.672938 1.599570 0.262067 10 1 0 -0.213103 1.598559 1.243082 11 1 0 -0.528474 2.521410 -0.314806 12 6 0 -1.326378 0.542964 -0.267890 13 1 0 -1.719555 0.649526 -1.270600 14 6 0 -1.173587 -0.884251 0.254688 15 1 0 -1.220659 -0.909178 1.360214 16 1 0 -1.983408 -1.537731 -0.076361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4102331 3.8291764 2.3390978 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3270459012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.584487735 A.U. after 15 cycles Convg = 0.4650D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007543416 0.010427958 0.004456229 2 1 -0.003369273 0.001776593 0.000598911 3 1 0.005602158 0.007663969 -0.005980567 4 6 -0.005714220 -0.001639764 0.006990220 5 1 0.001170290 0.002219666 -0.005719630 6 6 0.006525782 0.024977428 -0.008185074 7 1 0.001645767 -0.004735252 -0.001234750 8 1 0.006390524 -0.004256857 0.002557401 9 6 -0.011037446 -0.011280158 0.010916606 10 1 -0.002887624 -0.000947005 -0.001326434 11 1 -0.006292457 -0.005607528 -0.004622732 12 6 0.005432132 0.002697598 -0.013345492 13 1 -0.002937640 -0.001284875 0.005045916 14 6 0.010827663 -0.025083169 0.000301905 15 1 0.004012358 0.004906849 0.005179322 16 1 -0.001824598 0.000164548 0.004368168 ------------------------------------------------------------------- Cartesian Forces: Max 0.025083169 RMS 0.007682892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016536632 RMS 0.006163355 Search for a local minimum. Step number 46 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 45 46 Trust test= 5.91D-01 RLast= 2.90D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00022 0.00077 0.01339 0.01582 0.01838 Eigenvalues --- 0.02139 0.02253 0.02313 0.02399 0.02469 Eigenvalues --- 0.02640 0.03899 0.03958 0.04337 0.05762 Eigenvalues --- 0.09034 0.10481 0.12625 0.13963 0.14457 Eigenvalues --- 0.14611 0.15398 0.15714 0.15807 0.16013 Eigenvalues --- 0.16647 0.18215 0.20157 0.27474 0.29930 Eigenvalues --- 0.31023 0.33532 0.33746 0.35142 0.35785 Eigenvalues --- 0.36503 0.37118 0.37927 0.39141 0.45714 Eigenvalues --- 0.47306 0.583041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.47172195D-02. Quartic linear search produced a step of 0.11355. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04258634 RMS(Int)= 0.00075834 Iteration 2 RMS(Cart)= 0.00096968 RMS(Int)= 0.00028035 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00028034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05228 -0.00004 -0.00322 -0.00409 -0.00740 2.04488 R2 2.03740 0.00488 0.00025 -0.00491 -0.00480 2.03260 R3 2.53608 -0.00761 0.00499 -0.02749 -0.02263 2.51345 R4 4.86728 0.00799 0.01244 0.13897 0.15101 5.01829 R5 4.87269 0.00223 0.00417 0.05485 0.05865 4.93134 R6 5.44608 0.01003 0.01032 0.14662 0.15689 5.60297 R7 4.93105 0.00012 0.01128 0.05990 0.07164 5.00268 R8 5.53109 0.00457 0.01365 0.11155 0.12548 5.65657 R9 2.04535 0.00609 0.00103 -0.01711 -0.01608 2.02926 R10 2.88209 -0.01439 0.00188 -0.00123 0.00056 2.88265 R11 2.07828 0.00081 -0.00209 -0.00926 -0.01098 2.06729 R12 2.10069 -0.01556 0.00029 -0.02214 -0.02186 2.07884 R13 2.91932 0.01144 -0.00123 0.01244 0.01176 2.93107 R14 4.17166 -0.00696 -0.00419 -0.03436 -0.03823 4.13342 R15 4.11935 0.00058 -0.00436 -0.02533 -0.03005 4.08930 R16 4.14921 -0.00400 -0.00006 -0.00686 -0.00741 4.14180 R17 4.10283 0.01031 -0.00235 0.02344 0.02110 4.12393 R18 2.04740 -0.00023 0.00027 -0.01297 -0.01264 2.03477 R19 2.07306 -0.01013 0.00216 -0.02712 -0.02494 2.04812 R20 2.55236 -0.01654 0.00172 -0.01738 -0.01552 2.53683 R21 2.04525 0.00563 0.00066 -0.01691 -0.01624 2.02900 R22 2.88663 -0.01467 -0.00153 0.00221 0.00083 2.88746 R23 2.09156 -0.00076 0.00014 -0.01734 -0.01744 2.07412 R24 2.06356 0.00260 -0.00196 -0.00504 -0.00673 2.05683 A1 1.97722 0.00549 0.00068 0.00458 0.00484 1.98206 A2 2.14929 -0.00200 0.00093 -0.00358 -0.00319 2.14610 A3 2.15561 -0.00335 -0.00167 -0.00255 -0.00458 2.15103 A4 2.06909 0.00364 -0.00173 0.01606 0.01422 2.08331 A5 2.17956 -0.01042 0.00659 -0.03108 -0.02499 2.15457 A6 1.99768 0.00638 -0.00286 0.02192 0.01900 2.01669 A7 1.94946 -0.00223 0.00285 -0.00395 -0.00148 1.94797 A8 1.93061 0.00559 0.00131 0.01530 0.01657 1.94717 A9 1.83994 0.00298 0.00023 -0.00150 -0.00136 1.83858 A10 2.00538 0.00135 0.00244 -0.00367 -0.00172 2.00366 A11 2.16504 -0.00429 0.00021 -0.00966 -0.00988 2.15516 A12 2.11152 0.00288 -0.00278 0.01098 0.00769 2.11920 A13 2.05132 0.00604 -0.00039 0.02432 0.02384 2.07517 A14 2.15112 -0.00939 0.00038 -0.03428 -0.03358 2.11753 A15 2.03228 0.00280 0.00034 0.01396 0.01410 2.04638 A16 1.93745 -0.00260 -0.00063 -0.00559 -0.00600 1.93145 A17 1.96193 -0.00190 -0.00034 -0.00175 -0.00238 1.95955 A18 1.83153 0.00373 0.00159 -0.00535 -0.00379 1.82774 D1 -3.10932 -0.00072 0.00563 0.02394 0.02995 -3.07937 D2 -0.27269 -0.00110 0.01218 0.05605 0.06858 -0.20411 D3 -0.02046 0.00290 -0.00459 -0.01463 -0.01940 -0.03986 D4 2.81617 0.00252 0.00196 0.01748 0.01923 2.83540 D5 0.73250 -0.00083 -0.00645 -0.02737 -0.03356 0.69893 D6 2.77614 0.00505 -0.00365 -0.02192 -0.02551 2.75064 D7 -2.70306 -0.00148 -0.00001 0.00314 0.00334 -2.69972 D8 -0.65941 0.00440 0.00279 0.00859 0.01140 -0.64801 D9 -3.10915 0.00079 0.00201 0.02466 0.02630 -3.08285 D10 -0.30918 -0.00039 0.00320 0.04169 0.04460 -0.26458 D11 -0.02389 -0.00036 -0.00323 -0.02883 -0.03204 -0.05592 D12 2.77608 -0.00154 -0.00204 -0.01180 -0.01374 2.76234 D13 0.78857 0.00025 -0.00190 -0.01468 -0.01679 0.77178 D14 2.83407 0.00200 -0.00054 -0.02623 -0.02699 2.80708 D15 -2.69122 -0.00031 -0.00086 0.00419 0.00318 -2.68804 D16 -0.64572 0.00145 0.00051 -0.00737 -0.00702 -0.65274 Item Value Threshold Converged? Maximum Force 0.016537 0.000450 NO RMS Force 0.006163 0.000300 NO Maximum Displacement 0.108099 0.001800 NO RMS Displacement 0.042572 0.001200 NO Predicted change in Energy=-5.316690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102297 0.313461 -0.058865 2 1 0 0.121644 0.021436 0.982909 3 1 0 1.056398 0.226076 -0.547721 4 6 0 -1.017313 0.640421 -0.698109 5 1 0 -0.978018 0.865784 -1.747299 6 6 0 -2.411760 0.398360 -0.129011 7 1 0 -2.452627 0.614281 0.942654 8 1 0 -3.157234 1.064033 -0.588692 9 6 0 -0.588444 -2.247786 -0.180977 10 1 0 -0.294451 -2.005434 -1.188067 11 1 0 0.214418 -2.604732 0.453580 12 6 0 -1.816109 -2.013264 0.308887 13 1 0 -2.013955 -2.234276 1.340802 14 6 0 -2.791746 -1.079675 -0.406144 15 1 0 -2.792617 -1.274016 -1.486378 16 1 0 -3.821918 -1.242686 -0.094946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082102 0.000000 3 H 1.075605 1.805124 0.000000 4 C 1.330061 2.122778 2.120042 0.000000 5 H 2.079170 3.062060 2.446847 1.073839 0.000000 6 C 2.516467 2.792234 3.497588 1.525434 2.212002 7 H 2.760647 2.641961 3.832125 2.180118 3.077917 8 H 3.386534 3.782589 4.296341 2.184189 2.476016 9 C 2.655564 2.647305 2.993326 2.965316 3.507057 10 H 2.609555 2.999079 2.685977 2.786241 3.003980 11 H 2.964965 2.680589 3.118495 3.657126 4.279048 12 C 3.037955 2.889498 3.741621 2.948587 3.635824 13 H 3.595630 3.126836 4.364278 3.662559 4.496655 14 C 3.230621 3.410242 4.066109 2.488491 2.978778 15 H 3.596999 4.033421 4.236304 2.727296 2.817729 16 H 4.221653 4.279188 5.114708 3.431575 3.906877 6 7 8 9 10 6 C 0.000000 7 H 1.093965 0.000000 8 H 1.100072 1.744640 0.000000 9 C 3.213919 3.595714 4.211064 0.000000 10 H 3.373844 4.007569 4.239860 1.076753 0.000000 11 H 4.031722 4.208844 5.090600 1.083817 1.820195 12 C 2.522397 2.776834 3.474770 1.342435 2.134568 13 H 3.041278 2.909507 3.988594 2.085205 3.066635 14 C 1.551058 2.191745 2.182291 2.503941 2.775773 15 H 2.187314 3.095393 2.530862 2.740562 2.620076 16 H 2.163964 2.529802 2.450825 3.387179 3.770905 11 12 13 14 15 11 H 0.000000 12 C 2.119861 0.000000 13 H 2.426943 1.073703 0.000000 14 C 3.478785 1.527980 2.233804 0.000000 15 H 3.817918 2.173254 3.085671 1.097577 0.000000 16 H 4.295120 2.186353 2.512639 1.088426 1.731048 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 1.383509 -1.140288 0.265822 2 1 0 0.958639 -1.326972 1.243360 3 1 0 1.684896 -2.034731 -0.249991 4 6 0 1.423847 0.068855 -0.286815 5 1 0 1.806558 0.179553 -1.284015 6 6 0 0.660122 1.269962 0.261833 7 1 0 0.685610 1.298465 1.355130 8 1 0 1.110530 2.219009 -0.064663 9 6 0 -1.213406 -1.286759 -0.269526 10 1 0 -0.738830 -1.414719 -1.227545 11 1 0 -1.383510 -2.205384 0.279886 12 6 0 -1.466035 -0.087131 0.277468 13 1 0 -1.893350 -0.045203 1.261583 14 6 0 -0.801049 1.182926 -0.251183 15 1 0 -0.818584 1.201349 -1.348465 16 1 0 -1.333885 2.083246 0.049122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4920876 3.7040719 2.3159392 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1922338461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.588335668 A.U. after 15 cycles Convg = 0.6010D-08 -V/T = 2.0097 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002404232 0.004774337 0.005575893 2 1 -0.002674917 0.002112676 0.003451447 3 1 0.007947674 0.007097216 -0.006097265 4 6 -0.016142438 0.001554685 0.011896879 5 1 0.000795739 0.003391953 -0.011355897 6 6 0.014070700 0.012269535 -0.007168260 7 1 0.002267616 -0.003167448 0.002437762 8 1 0.001728111 -0.002199317 -0.001785770 9 6 -0.007939757 -0.007729180 0.009795771 10 1 -0.001640562 -0.000043782 -0.005924965 11 1 -0.000084365 -0.009922415 0.000656771 12 6 0.001761820 0.013451345 -0.019545234 13 1 -0.003613148 -0.002588387 0.010533708 14 6 0.002313284 -0.019382251 0.002922695 15 1 0.003717732 0.002188140 -0.000233849 16 1 -0.004911721 -0.001807105 0.004840314 ------------------------------------------------------------------- Cartesian Forces: Max 0.019545234 RMS 0.007531634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013613615 RMS 0.004546258 Search for a local minimum. Step number 47 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 46 47 Trust test= 7.24D-01 RLast= 3.08D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00037 0.00146 0.01019 0.01357 0.01802 Eigenvalues --- 0.02181 0.02244 0.02292 0.02386 0.02488 Eigenvalues --- 0.02709 0.03226 0.04214 0.04849 0.08182 Eigenvalues --- 0.09794 0.11167 0.11995 0.13551 0.14541 Eigenvalues --- 0.15205 0.15329 0.15707 0.15823 0.16039 Eigenvalues --- 0.16375 0.18517 0.19570 0.25887 0.28706 Eigenvalues --- 0.30202 0.32871 0.33826 0.35301 0.35744 Eigenvalues --- 0.36459 0.36538 0.38213 0.43473 0.43984 Eigenvalues --- 0.48152 0.516051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.12488826D-02. Quartic linear search produced a step of 0.45273. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04136706 RMS(Int)= 0.00230204 Iteration 2 RMS(Cart)= 0.00404993 RMS(Int)= 0.00021838 Iteration 3 RMS(Cart)= 0.00001002 RMS(Int)= 0.00021826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04488 0.00277 -0.00335 -0.00021 -0.00359 2.04128 R2 2.03260 0.00512 -0.00217 0.00886 0.00671 2.03931 R3 2.51345 0.00451 -0.01025 0.00881 -0.00142 2.51203 R4 5.01829 0.00265 0.06837 0.06239 0.13065 5.14894 R5 4.93134 0.00329 0.02655 0.04661 0.07298 5.00433 R6 5.60297 0.00598 0.07103 0.14302 0.21413 5.81710 R7 5.00268 -0.00028 0.03243 0.06307 0.09569 5.09837 R8 5.65657 0.00866 0.05681 0.15332 0.21009 5.86665 R9 2.02926 0.01183 -0.00728 0.02486 0.01758 2.04684 R10 2.88265 -0.01361 0.00025 -0.02001 -0.01974 2.86292 R11 2.06729 0.00395 -0.00497 -0.00256 -0.00724 2.06005 R12 2.07884 -0.00261 -0.00989 0.00665 -0.00313 2.07571 R13 2.93107 0.00533 0.00532 0.04358 0.04933 2.98040 R14 4.13342 -0.00200 -0.01731 0.02668 0.00962 4.14305 R15 4.08930 0.00688 -0.01361 0.02118 0.00744 4.09674 R16 4.14180 -0.00304 -0.00335 0.04722 0.04347 4.18527 R17 4.12393 0.00115 0.00955 0.01385 0.02326 4.14719 R18 2.03477 0.00454 -0.00572 0.01034 0.00464 2.03941 R19 2.04812 0.00088 -0.01129 0.01183 0.00050 2.04862 R20 2.53683 -0.00520 -0.00703 0.01018 0.00314 2.53997 R21 2.02900 0.01132 -0.00735 0.02291 0.01556 2.04456 R22 2.88746 -0.01317 0.00038 -0.02534 -0.02495 2.86251 R23 2.07412 0.00134 -0.00790 -0.01067 -0.01875 2.05537 R24 2.05683 0.00125 -0.00305 0.00428 0.00133 2.05816 A1 1.98206 0.00417 0.00219 0.02955 0.03162 2.01369 A2 2.14610 -0.00207 -0.00145 -0.00584 -0.00748 2.13862 A3 2.15103 -0.00197 -0.00207 -0.02147 -0.02368 2.12735 A4 2.08331 0.00243 0.00644 -0.01688 -0.01095 2.07236 A5 2.15457 -0.00566 -0.01131 0.03913 0.02732 2.18189 A6 2.01669 0.00285 0.00860 -0.01419 -0.00603 2.01066 A7 1.94797 -0.00308 -0.00067 0.02109 0.01984 1.96781 A8 1.94717 -0.00017 0.00750 0.00753 0.01461 1.96178 A9 1.83858 0.00359 -0.00061 0.01766 0.01646 1.85504 A10 2.00366 0.00197 -0.00078 0.02661 0.02558 2.02924 A11 2.15516 -0.00392 -0.00447 -0.00739 -0.01207 2.14309 A12 2.11920 0.00217 0.00348 -0.01533 -0.01208 2.10712 A13 2.07517 0.00046 0.01079 -0.00977 0.00098 2.07615 A14 2.11753 0.00101 -0.01520 0.01400 -0.00118 2.11635 A15 2.04638 -0.00094 0.00638 -0.00152 0.00476 2.05114 A16 1.93145 -0.00127 -0.00272 0.00825 0.00573 1.93718 A17 1.95955 0.00134 -0.00108 -0.01436 -0.01553 1.94402 A18 1.82774 0.00410 -0.00172 0.02857 0.02687 1.85462 D1 -3.07937 -0.00166 0.01356 -0.00660 0.00713 -3.07224 D2 -0.20411 -0.00293 0.03105 0.02775 0.05894 -0.14516 D3 -0.03986 0.00015 -0.00878 0.02368 0.01494 -0.02492 D4 2.83540 -0.00113 0.00871 0.05803 0.06676 2.90216 D5 0.69893 -0.00018 -0.01519 -0.03820 -0.05349 0.64545 D6 2.75064 0.00222 -0.01155 0.00270 -0.00880 2.74184 D7 -2.69972 -0.00141 0.00151 -0.00581 -0.00421 -2.70393 D8 -0.64801 0.00100 0.00516 0.03509 0.04048 -0.60753 D9 -3.08285 -0.00001 0.01191 -0.01683 -0.00508 -3.08794 D10 -0.26458 0.00172 0.02019 -0.00758 0.01245 -0.25214 D11 -0.05592 0.00251 -0.01451 0.02791 0.01335 -0.04257 D12 2.76234 0.00424 -0.00622 0.03716 0.03089 2.79323 D13 0.77178 -0.00233 -0.00760 -0.01906 -0.02681 0.74497 D14 2.80708 0.00281 -0.01222 0.01296 0.00065 2.80773 D15 -2.68804 -0.00039 0.00144 -0.01148 -0.01017 -2.69821 D16 -0.65274 0.00475 -0.00318 0.02054 0.01729 -0.63545 Item Value Threshold Converged? Maximum Force 0.013614 0.000450 NO RMS Force 0.004546 0.000300 NO Maximum Displacement 0.158625 0.001800 NO RMS Displacement 0.044377 0.001200 NO Predicted change in Energy=-4.481148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112722 0.345051 -0.070408 2 1 0 0.149742 0.047069 0.967219 3 1 0 1.054844 0.310017 -0.595531 4 6 0 -1.026704 0.634588 -0.690845 5 1 0 -0.999833 0.863358 -1.749210 6 6 0 -2.410328 0.420891 -0.111956 7 1 0 -2.455789 0.625101 0.957915 8 1 0 -3.164747 1.066812 -0.581166 9 6 0 -0.596291 -2.283979 -0.167922 10 1 0 -0.292320 -2.029025 -1.171564 11 1 0 0.175574 -2.682894 0.480403 12 6 0 -1.827724 -2.029039 0.306600 13 1 0 -2.050695 -2.265405 1.338589 14 6 0 -2.767985 -1.085153 -0.414192 15 1 0 -2.740915 -1.253218 -1.488442 16 1 0 -3.800987 -1.242191 -0.106867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080201 0.000000 3 H 1.079155 1.824977 0.000000 4 C 1.329310 2.116219 2.108856 0.000000 5 H 2.079615 3.060530 2.420508 1.083141 0.000000 6 C 2.524531 2.803270 3.500508 1.514990 2.205873 7 H 2.780850 2.668895 3.851885 2.181923 3.083035 8 H 3.394645 3.797790 4.286945 2.184050 2.468314 9 C 2.724703 2.697943 3.104499 2.996121 3.545286 10 H 2.648177 3.013301 2.760034 2.804505 3.033172 11 H 3.078278 2.773150 3.299738 3.717927 4.350708 12 C 3.089299 2.942281 3.820239 2.954902 3.643861 13 H 3.671529 3.213624 4.474148 3.684715 4.519732 14 C 3.234523 3.421017 4.073500 2.462947 2.950480 15 H 3.564902 4.009603 4.201045 2.671796 2.753046 16 H 4.223480 4.292332 5.121253 3.399997 3.870025 6 7 8 9 10 6 C 0.000000 7 H 1.090133 0.000000 8 H 1.098417 1.751142 0.000000 9 C 3.257328 3.631527 4.242114 0.000000 10 H 3.407465 4.032327 4.264225 1.079211 0.000000 11 H 4.083045 4.253812 5.132735 1.084082 1.837243 12 C 2.552798 2.804128 3.487127 1.344096 2.131299 13 H 3.074021 2.943474 4.003778 2.094090 3.073862 14 C 1.577161 2.214749 2.194597 2.492806 2.755616 15 H 2.192406 3.097425 2.526920 2.721333 2.588031 16 H 2.167902 2.535763 2.441568 3.370330 3.750123 11 12 13 14 15 11 H 0.000000 12 C 2.114459 0.000000 13 H 2.422200 1.081936 0.000000 14 C 3.466643 1.514778 2.231533 0.000000 15 H 3.798188 2.158238 3.081077 1.087654 0.000000 16 H 4.270075 2.164220 2.489946 1.089129 1.741443 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 -1.354900 1.213386 0.260444 2 1 0 -0.922696 1.389946 1.234539 3 1 0 -1.657281 2.098025 -0.278586 4 6 0 -1.416533 0.002968 -0.285592 5 1 0 -1.803446 -0.095020 -1.292514 6 6 0 -0.749946 -1.237560 0.272931 7 1 0 -0.767709 -1.271376 1.362395 8 1 0 -1.231365 -2.162697 -0.071854 9 6 0 1.320660 1.220982 -0.254657 10 1 0 0.842196 1.386040 -1.207821 11 1 0 1.590071 2.108247 0.306960 12 6 0 1.484664 -0.003344 0.275176 13 1 0 1.927870 -0.093665 1.258027 14 6 0 0.731852 -1.201261 -0.265953 15 1 0 0.719575 -1.194975 -1.353519 16 1 0 1.207997 -2.135560 0.028279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5193233 3.6073982 2.2850867 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4620790562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.591900548 A.U. after 15 cycles Convg = 0.3398D-08 -V/T = 2.0098 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002308231 0.003820066 0.002203473 2 1 -0.000518751 0.001915439 0.004627975 3 1 0.005665978 0.004683186 -0.002886485 4 6 -0.012572303 0.010385734 0.004155024 5 1 0.000225825 0.002143742 -0.005255326 6 6 0.013134738 -0.004696517 -0.011330176 7 1 0.002366893 -0.002718131 0.004177700 8 1 0.002140405 -0.001284246 -0.001654373 9 6 -0.010124480 -0.006798526 0.010267349 10 1 -0.000251703 -0.000499642 -0.003531350 11 1 0.000803805 -0.008826242 -0.001221208 12 6 0.007586218 0.012184747 -0.012713792 13 1 -0.002629537 -0.001450240 0.004757290 14 6 -0.004862011 -0.007011117 0.012332801 15 1 0.002262635 0.000857486 -0.005656312 16 1 -0.005535942 -0.002705738 0.001727410 ------------------------------------------------------------------- Cartesian Forces: Max 0.013134738 RMS 0.006191874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011213867 RMS 0.004580006 Search for a local minimum. Step number 48 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 47 48 Trust test= 7.96D-01 RLast= 3.86D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00039 0.00153 0.01240 0.01682 0.02005 Eigenvalues --- 0.02205 0.02268 0.02315 0.02463 0.02594 Eigenvalues --- 0.02676 0.04013 0.04494 0.05416 0.07898 Eigenvalues --- 0.08956 0.11446 0.12154 0.13927 0.14366 Eigenvalues --- 0.15053 0.15471 0.15754 0.15896 0.15972 Eigenvalues --- 0.16412 0.17674 0.22200 0.25322 0.28303 Eigenvalues --- 0.29381 0.32975 0.33902 0.34248 0.36385 Eigenvalues --- 0.36523 0.36805 0.37964 0.39934 0.45019 Eigenvalues --- 0.48177 0.500511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.48938945D-02. Quartic linear search produced a step of 0.90665. Maximum step size ( 0.400) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.06510805 RMS(Int)= 0.03456516 Iteration 2 RMS(Cart)= 0.05432671 RMS(Int)= 0.00116996 Iteration 3 RMS(Cart)= 0.00196911 RMS(Int)= 0.00050698 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00050698 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04128 0.00416 -0.00326 0.00197 -0.00130 2.03998 R2 2.03931 0.00126 0.00608 0.00435 0.01060 2.04991 R3 2.51203 0.00441 -0.00129 0.00839 0.00730 2.51933 R4 5.14894 0.00274 0.11846 0.18195 0.30005 5.44899 R5 5.00433 0.00426 0.06617 0.05626 0.12227 5.12660 R6 5.81710 0.00239 0.19414 0.16466 0.35925 6.17635 R7 5.09837 -0.00150 0.08676 0.05616 0.14309 5.24147 R8 5.86665 0.00981 0.19047 0.19802 0.38818 6.25484 R9 2.04684 0.00560 0.01594 0.00404 0.01998 2.06682 R10 2.86292 -0.01031 -0.01789 -0.02401 -0.04167 2.82124 R11 2.06005 0.00864 -0.00656 0.01050 0.00456 2.06462 R12 2.07571 0.00114 -0.00284 -0.02590 -0.02807 2.04764 R13 2.98040 0.00075 0.04472 -0.03494 0.01175 2.99215 R14 4.14305 -0.00248 0.00873 -0.08632 -0.07730 4.06575 R15 4.09674 0.01121 0.00675 0.01410 0.02038 4.11712 R16 4.18527 -0.00690 0.03941 -0.13235 -0.09382 4.09145 R17 4.14719 -0.00363 0.02108 -0.02518 -0.00502 4.14217 R18 2.03941 0.00253 0.00421 0.00263 0.00685 2.04626 R19 2.04862 0.00194 0.00045 -0.01110 -0.01087 2.03775 R20 2.53997 -0.00486 0.00285 -0.03775 -0.03506 2.50491 R21 2.04456 0.00540 0.01411 0.00447 0.01858 2.06314 R22 2.86251 -0.00692 -0.02262 -0.02484 -0.04751 2.81500 R23 2.05537 0.00733 -0.01700 0.02622 0.00901 2.06438 R24 2.05816 -0.00194 0.00120 -0.00158 -0.00003 2.05812 A1 2.01369 0.00066 0.02867 -0.01365 0.01440 2.02808 A2 2.13862 -0.00073 -0.00678 0.00072 -0.00677 2.13185 A3 2.12735 0.00012 -0.02147 0.00734 -0.01477 2.11258 A4 2.07236 0.00441 -0.00992 0.00934 -0.00142 2.07095 A5 2.18189 -0.00876 0.02477 -0.01909 0.00523 2.18712 A6 2.01066 0.00375 -0.00546 0.00984 0.00360 2.01426 A7 1.96781 -0.00603 0.01799 -0.03130 -0.01422 1.95360 A8 1.96178 -0.00454 0.01324 -0.00384 0.00845 1.97023 A9 1.85504 0.00338 0.01492 -0.00962 0.00480 1.85984 A10 2.02924 -0.00029 0.02319 -0.01673 0.00599 2.03523 A11 2.14309 -0.00275 -0.01094 -0.01303 -0.02437 2.11872 A12 2.10712 0.00330 -0.01096 0.02457 0.01327 2.12039 A13 2.07615 -0.00134 0.00089 0.01160 0.01213 2.08828 A14 2.11635 0.00421 -0.00107 0.00400 0.00243 2.11878 A15 2.05114 -0.00198 0.00431 -0.00543 -0.00165 2.04948 A16 1.93718 -0.00142 0.00520 -0.02010 -0.01463 1.92255 A17 1.94402 0.00645 -0.01408 0.02705 0.01262 1.95664 A18 1.85462 0.00156 0.02436 -0.00731 0.01711 1.87173 D1 -3.07224 -0.00238 0.00646 0.02426 0.03078 -3.04146 D2 -0.14516 -0.00531 0.05344 0.02621 0.07981 -0.06536 D3 -0.02492 -0.00172 0.01355 -0.05113 -0.03736 -0.06227 D4 2.90216 -0.00465 0.06053 -0.04918 0.01167 2.91383 D5 0.64545 0.00276 -0.04849 0.01439 -0.03398 0.61147 D6 2.74184 -0.00047 -0.00797 -0.02344 -0.03192 2.70992 D7 -2.70393 0.00006 -0.00382 0.01638 0.01308 -2.69085 D8 -0.60753 -0.00317 0.03670 -0.02144 0.01514 -0.59240 D9 -3.08794 0.00066 -0.00461 0.04302 0.03815 -3.04979 D10 -0.25214 0.00365 0.01128 0.08044 0.09165 -0.16048 D11 -0.04257 0.00398 0.01211 -0.02467 -0.01296 -0.05553 D12 2.79323 0.00697 0.02800 0.01275 0.04055 2.83378 D13 0.74497 -0.00216 -0.02430 -0.01277 -0.03714 0.70782 D14 2.80773 0.00304 0.00059 -0.01755 -0.01715 2.79058 D15 -2.69821 0.00088 -0.00922 0.02697 0.01753 -2.68068 D16 -0.63545 0.00607 0.01568 0.02220 0.03752 -0.59792 Item Value Threshold Converged? Maximum Force 0.011214 0.000450 NO RMS Force 0.004580 0.000300 NO Maximum Displacement 0.256916 0.001800 NO RMS Displacement 0.071941 0.001200 NO Predicted change in Energy=-7.636979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131817 0.431217 -0.071647 2 1 0 0.160739 0.070916 0.945553 3 1 0 1.078198 0.445971 -0.601611 4 6 0 -1.015471 0.672006 -0.706545 5 1 0 -0.981897 0.944341 -1.765279 6 6 0 -2.378137 0.411647 -0.154987 7 1 0 -2.423642 0.590894 0.921797 8 1 0 -3.141093 1.036067 -0.604555 9 6 0 -0.644981 -2.344426 -0.154518 10 1 0 -0.338540 -2.017545 -1.140306 11 1 0 0.116068 -2.792954 0.463890 12 6 0 -1.847191 -2.058488 0.325056 13 1 0 -2.096192 -2.326793 1.353632 14 6 0 -2.756873 -1.109799 -0.375997 15 1 0 -2.708525 -1.270155 -1.455503 16 1 0 -3.795715 -1.240916 -0.076360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079513 0.000000 3 H 1.084765 1.837420 0.000000 4 C 1.333171 2.115232 2.108447 0.000000 5 H 2.090944 3.068729 2.417951 1.093714 0.000000 6 C 2.511414 2.788042 3.485240 1.492937 2.196881 7 H 2.746416 2.636279 3.821604 2.154303 3.069842 8 H 3.370723 3.773121 4.260356 2.158984 2.453124 9 C 2.883484 2.773665 3.309917 3.088828 3.677507 10 H 2.712878 2.993619 2.892447 2.807146 3.094717 11 H 3.268383 2.904436 3.542827 3.828348 4.487995 12 C 3.205071 2.991849 3.960925 3.035055 3.759683 13 H 3.821264 3.318022 4.646282 3.795402 4.655059 14 C 3.288145 3.413656 4.144767 2.513280 3.049613 15 H 3.588492 3.974446 4.244231 2.683163 2.825102 16 H 4.268672 4.291706 5.184255 3.433098 3.942761 6 7 8 9 10 6 C 0.000000 7 H 1.092549 0.000000 8 H 1.083565 1.744323 0.000000 9 C 3.255729 3.596970 4.226209 0.000000 10 H 3.321413 3.924777 4.179220 1.082837 0.000000 11 H 4.107741 4.255613 5.139268 1.078332 1.838850 12 C 2.571753 2.776261 3.480608 1.325541 2.103566 13 H 3.139184 2.967592 4.029285 2.093045 3.066708 14 C 1.583378 2.165103 2.191941 2.456307 2.693791 15 H 2.151502 3.032527 2.495974 2.665490 2.504950 16 H 2.178687 2.496884 2.427380 3.339306 3.699621 11 12 13 14 15 11 H 0.000000 12 C 2.100738 0.000000 13 H 2.429617 1.091767 0.000000 14 C 3.433979 1.489634 2.215669 0.000000 15 H 3.739159 2.129262 3.063115 1.092422 0.000000 16 H 4.242963 2.150885 2.472323 1.089112 1.756380 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 1.496197 1.138854 -0.279432 2 1 0 1.005850 1.352500 -1.217122 3 1 0 1.895037 1.992616 0.257906 4 6 0 1.458838 -0.070085 0.281296 5 1 0 1.893433 -0.200329 1.276472 6 6 0 0.694888 -1.241005 -0.242334 7 1 0 0.675733 -1.260391 -1.334543 8 1 0 1.108415 -2.190547 0.076223 9 6 0 -1.331513 1.254578 0.272967 10 1 0 -0.771028 1.371547 1.192048 11 1 0 -1.608243 2.160337 -0.242613 12 6 0 -1.522392 0.061565 -0.272325 13 1 0 -2.016744 -0.015910 -1.242670 14 6 0 -0.812077 -1.145865 0.234207 15 1 0 -0.773925 -1.129825 1.325845 16 1 0 -1.312174 -2.068248 -0.057819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6735829 3.3768957 2.2152750 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6151390243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.596648715 A.U. after 15 cycles Convg = 0.4079D-08 -V/T = 2.0095 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001075970 -0.000972757 -0.005128738 2 1 0.000164522 0.002497163 0.005561077 3 1 0.002646532 0.005215843 0.000657433 4 6 -0.001156989 0.007091492 -0.005669230 5 1 0.000714586 0.000550095 0.001378361 6 6 0.005496719 -0.014487169 0.012952723 7 1 0.002561930 0.002941917 0.003161930 8 1 -0.004775853 0.003429382 -0.005890801 9 6 0.008087431 -0.004073567 -0.000836424 10 1 0.000352475 -0.002731592 -0.002063057 11 1 0.003364150 -0.009945056 0.000679119 12 6 -0.004095902 0.009574100 0.008509842 13 1 -0.000587534 -0.000802934 -0.001065779 14 6 -0.007215017 0.006440759 -0.010124957 15 1 -0.001687346 -0.003485663 -0.003284863 16 1 -0.004945674 -0.001242017 0.001163363 ------------------------------------------------------------------- Cartesian Forces: Max 0.014487169 RMS 0.005256894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015811070 RMS 0.004639552 Search for a local minimum. Step number 49 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 Trust test= 6.22D-01 RLast= 6.76D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00042 0.00589 0.00897 0.01513 0.01921 Eigenvalues --- 0.02211 0.02261 0.02295 0.02435 0.02482 Eigenvalues --- 0.02775 0.03978 0.04449 0.04916 0.08613 Eigenvalues --- 0.11091 0.11636 0.12557 0.14056 0.14215 Eigenvalues --- 0.14964 0.15652 0.15793 0.15960 0.15994 Eigenvalues --- 0.16784 0.18706 0.22349 0.25529 0.27995 Eigenvalues --- 0.29462 0.33177 0.34053 0.34739 0.36070 Eigenvalues --- 0.36483 0.36738 0.38845 0.41288 0.45570 Eigenvalues --- 0.48180 0.539691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.84746908D-03. Quartic linear search produced a step of 0.10255. Maximum step size ( 0.400) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.04405274 RMS(Int)= 0.00672461 Iteration 2 RMS(Cart)= 0.01207141 RMS(Int)= 0.00046170 Iteration 3 RMS(Cart)= 0.00009659 RMS(Int)= 0.00045766 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03998 0.00460 -0.00013 0.01726 0.01714 2.05712 R2 2.04991 -0.00103 0.00109 0.00721 0.00827 2.05817 R3 2.51933 0.00229 0.00075 -0.01405 -0.01341 2.50591 R4 5.44899 -0.00196 0.03077 0.06880 0.10015 5.54914 R5 5.12660 0.00423 0.01254 0.11199 0.12448 5.25107 R6 6.17635 0.00396 0.03684 0.21155 0.24796 6.42430 R7 5.24147 -0.00204 0.01467 0.08784 0.10238 5.34385 R8 6.25484 0.00581 0.03981 0.18396 0.22381 6.47865 R9 2.06682 -0.00117 0.00205 0.00196 0.00400 2.07083 R10 2.82124 0.00262 -0.00427 0.00364 -0.00075 2.82049 R11 2.06462 -0.00010 0.00047 0.01535 0.01565 2.08027 R12 2.04764 0.01410 -0.00288 0.02362 0.02072 2.06836 R13 2.99215 -0.00762 0.00120 0.03277 0.03417 3.02632 R14 4.06575 0.00814 -0.00793 0.08227 0.07406 4.13980 R15 4.11712 0.00365 0.00209 0.07497 0.07682 4.19394 R16 4.09145 0.00502 -0.00962 0.09927 0.08989 4.18134 R17 4.14217 -0.00864 -0.00051 0.03788 0.03740 4.17957 R18 2.04626 0.00099 0.00070 0.00727 0.00798 2.05424 R19 2.03775 0.00492 -0.00111 0.00703 0.00616 2.04391 R20 2.50491 0.01581 -0.00360 0.01225 0.00876 2.51367 R21 2.06314 -0.00067 0.00191 0.00213 0.00404 2.06718 R22 2.81500 0.00751 -0.00487 0.01939 0.01459 2.82959 R23 2.06438 -0.00205 0.00092 0.00182 0.00295 2.06733 R24 2.05812 0.00255 0.00000 0.01794 0.01812 2.07624 A1 2.02808 -0.00079 0.00148 0.01198 0.01228 2.04036 A2 2.13185 0.00034 -0.00069 0.00462 0.00281 2.13467 A3 2.11258 0.00124 -0.00151 -0.00384 -0.00653 2.10606 A4 2.07095 0.00121 -0.00015 0.00405 0.00389 2.07484 A5 2.18712 -0.00331 0.00054 -0.01407 -0.01364 2.17348 A6 2.01426 0.00208 0.00037 0.01081 0.01115 2.02541 A7 1.95360 -0.00147 -0.00146 -0.01250 -0.01397 1.93962 A8 1.97023 -0.00808 0.00087 -0.02638 -0.02567 1.94456 A9 1.85984 0.00282 0.00049 0.00401 0.00414 1.86398 A10 2.03523 -0.00161 0.00061 0.00799 0.00721 2.04244 A11 2.11872 -0.00068 -0.00250 -0.00031 -0.00418 2.11454 A12 2.12039 0.00267 0.00136 0.00515 0.00498 2.12536 A13 2.08828 -0.00330 0.00124 -0.00712 -0.00615 2.08213 A14 2.11878 0.00737 0.00025 0.01352 0.01380 2.13258 A15 2.04948 -0.00310 -0.00017 -0.00147 -0.00187 2.04761 A16 1.92255 0.00413 -0.00150 0.00563 0.00390 1.92645 A17 1.95664 0.00211 0.00129 -0.01493 -0.01384 1.94280 A18 1.87173 -0.00065 0.00176 -0.00243 -0.00069 1.87103 D1 -3.04146 -0.00542 0.00316 -0.03506 -0.03203 -3.07349 D2 -0.06536 -0.00533 0.00818 -0.02802 -0.01999 -0.08535 D3 -0.06227 0.00050 -0.00383 0.06244 0.05863 -0.00364 D4 2.91383 0.00058 0.00120 0.06949 0.07067 2.98450 D5 0.61147 -0.00030 -0.00348 0.00252 -0.00125 0.61022 D6 2.70992 -0.00345 -0.00327 -0.02011 -0.02322 2.68671 D7 -2.69085 -0.00026 0.00134 0.00888 0.00995 -2.68090 D8 -0.59240 -0.00342 0.00155 -0.01374 -0.01202 -0.60442 D9 -3.04979 -0.00111 0.00391 -0.03680 -0.03303 -3.08282 D10 -0.16048 0.00294 0.00940 -0.01413 -0.00474 -0.16523 D11 -0.05553 0.00188 -0.00133 0.07016 0.06910 0.01357 D12 2.83378 0.00594 0.00416 0.09283 0.09738 2.93116 D13 0.70782 -0.00364 -0.00381 -0.01526 -0.01899 0.68884 D14 2.79058 -0.00032 -0.00176 -0.02423 -0.02620 2.76438 D15 -2.68068 0.00025 0.00180 0.00608 0.00811 -2.67256 D16 -0.59792 0.00358 0.00385 -0.00289 0.00090 -0.59702 Item Value Threshold Converged? Maximum Force 0.015811 0.000450 NO RMS Force 0.004640 0.000300 NO Maximum Displacement 0.196371 0.001800 NO RMS Displacement 0.050757 0.001200 NO Predicted change in Energy=-4.838290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133070 0.459853 -0.090938 2 1 0 0.176035 0.113839 0.940294 3 1 0 1.080559 0.549886 -0.620450 4 6 0 -1.014666 0.688538 -0.714537 5 1 0 -0.994565 0.973526 -1.772473 6 6 0 -2.361964 0.407928 -0.136851 7 1 0 -2.374280 0.590770 0.948619 8 1 0 -3.127615 1.055554 -0.575429 9 6 0 -0.645972 -2.371132 -0.130187 10 1 0 -0.329203 -2.076550 -1.127472 11 1 0 0.078582 -2.890645 0.482161 12 6 0 -1.854929 -2.058641 0.328226 13 1 0 -2.122233 -2.321683 1.355836 14 6 0 -2.765799 -1.119306 -0.399807 15 1 0 -2.704953 -1.289335 -1.478783 16 1 0 -3.813501 -1.270619 -0.105588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088583 0.000000 3 H 1.089139 1.855862 0.000000 4 C 1.326073 2.118139 2.101914 0.000000 5 H 2.088774 3.077088 2.410968 1.095833 0.000000 6 C 2.495997 2.772755 3.479222 1.492540 2.205661 7 H 2.717467 2.594540 3.794676 2.150395 3.074811 8 H 3.349874 3.754776 4.238685 2.149094 2.447354 9 C 2.936481 2.827845 3.428354 3.136714 3.742373 10 H 2.778748 3.054297 3.023685 2.878556 3.187742 11 H 3.399595 3.040775 3.749262 3.929100 4.600743 12 C 3.235838 3.036300 4.039986 3.056205 3.787770 13 H 3.862187 3.374386 4.733867 3.817667 4.681491 14 C 3.315506 3.459900 4.198732 2.536497 3.066175 15 H 3.611114 4.015087 4.295296 2.711664 2.851705 16 H 4.309312 4.350516 5.247013 3.470244 3.970024 6 7 8 9 10 6 C 0.000000 7 H 1.100832 0.000000 8 H 1.094528 1.762459 0.000000 9 C 3.266167 3.594960 4.254288 0.000000 10 H 3.359476 3.950581 4.236264 1.087059 0.000000 11 H 4.149702 4.284200 5.193331 1.081592 1.849313 12 C 2.560731 2.770198 3.483466 1.330177 2.108842 13 H 3.120315 2.951565 4.018247 2.095246 3.072762 14 C 1.601459 2.212668 2.211735 2.476577 2.717133 15 H 2.190690 3.088110 2.548175 2.688568 2.527313 16 H 2.219337 2.578271 2.470278 3.353353 3.719422 11 12 13 14 15 11 H 0.000000 12 C 2.110543 0.000000 13 H 2.435285 1.093904 0.000000 14 C 3.464970 1.497354 2.223100 0.000000 15 H 3.762654 2.140012 3.072519 1.093984 0.000000 16 H 4.256553 2.155267 2.469996 1.098699 1.764906 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 -1.524816 1.132456 0.260834 2 1 0 -1.050839 1.358343 1.214423 3 1 0 -1.992767 1.962987 -0.265915 4 6 0 -1.474960 -0.074037 -0.287216 5 1 0 -1.916045 -0.223374 -1.279180 6 6 0 -0.694698 -1.221456 0.262599 7 1 0 -0.689254 -1.206560 1.363316 8 1 0 -1.128064 -2.180331 -0.038637 9 6 0 1.363041 1.261523 -0.255446 10 1 0 0.828828 1.395232 -1.192696 11 1 0 1.717202 2.155267 0.240168 12 6 0 1.525882 0.053747 0.277592 13 1 0 2.019778 -0.040439 1.249097 14 6 0 0.819582 -1.154690 -0.254282 15 1 0 0.787843 -1.127005 -1.347454 16 1 0 1.339128 -2.079368 0.032395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6842536 3.2821642 2.1809287 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3439632311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.600379438 A.U. after 14 cycles Convg = 0.7499D-08 -V/T = 2.0100 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011851767 0.000702317 0.002186955 2 1 0.000398178 0.003004284 -0.001136478 3 1 0.000343482 0.002239090 0.002805279 4 6 -0.007318434 0.004351122 -0.008693986 5 1 0.000075711 0.000119086 0.002928599 6 6 -0.004864287 -0.011807663 0.005537938 7 1 0.000658950 -0.001358046 -0.002461958 8 1 -0.001225340 -0.000506384 -0.001383076 9 6 0.002499110 -0.005819617 -0.002888582 10 1 0.000508410 -0.002332504 0.001098847 11 1 0.002114583 -0.005482086 0.000319793 12 6 -0.001629792 0.006984018 0.005557077 13 1 -0.000691797 -0.000286772 -0.002477888 14 6 -0.003332639 0.009006327 0.000607389 15 1 -0.000534590 -0.000580065 -0.001724805 16 1 0.001146688 0.001766892 -0.000275103 ------------------------------------------------------------------- Cartesian Forces: Max 0.011851767 RMS 0.004111359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011515185 RMS 0.002911154 Search for a local minimum. Step number 50 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 49 50 Trust test= 7.71D-01 RLast= 4.48D-01 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00099 0.00502 0.01016 0.01766 0.01969 Eigenvalues --- 0.02206 0.02265 0.02288 0.02453 0.02507 Eigenvalues --- 0.03177 0.03997 0.04353 0.04942 0.08596 Eigenvalues --- 0.11060 0.11474 0.12434 0.13755 0.14223 Eigenvalues --- 0.14919 0.15763 0.15816 0.15959 0.16023 Eigenvalues --- 0.16887 0.17928 0.21444 0.25659 0.28525 Eigenvalues --- 0.30012 0.32690 0.33989 0.34519 0.36071 Eigenvalues --- 0.36503 0.36909 0.39195 0.40800 0.43720 Eigenvalues --- 0.46881 0.503351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.92812825D-03. Quartic linear search produced a step of 0.58130. Maximum step size ( 0.566) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.07291067 RMS(Int)= 0.03212398 Iteration 2 RMS(Cart)= 0.05950657 RMS(Int)= 0.00210841 Iteration 3 RMS(Cart)= 0.00243043 RMS(Int)= 0.00155049 Iteration 4 RMS(Cart)= 0.00000489 RMS(Int)= 0.00155048 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00155048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05712 -0.00196 0.00996 0.00810 0.01809 2.07521 R2 2.05817 -0.00287 0.00480 0.00027 0.00540 2.06358 R3 2.50591 0.01152 -0.00780 0.03980 0.03152 2.53743 R4 5.54914 0.00038 0.05822 0.08032 0.14343 5.69258 R5 5.25107 0.00211 0.07236 0.01112 0.08281 5.33389 R6 6.42430 0.00332 0.14414 0.27861 0.42004 6.84435 R7 5.34385 -0.00058 0.05952 -0.02313 0.03577 5.37962 R8 6.47865 0.00345 0.13010 0.21155 0.34115 6.81980 R9 2.07083 -0.00279 0.00233 -0.00677 -0.00444 2.06639 R10 2.82049 0.00398 -0.00044 -0.00464 -0.00572 2.81477 R11 2.08027 -0.00208 0.00910 0.00106 0.00930 2.08957 R12 2.06836 0.00465 0.01204 -0.00627 0.00499 2.07335 R13 3.02632 -0.00594 0.01986 -0.16238 -0.14438 2.88193 R14 4.13980 0.00212 0.04305 -0.10230 -0.05982 4.07998 R15 4.19394 -0.00246 0.04465 -0.22025 -0.17580 4.01814 R16 4.18134 -0.00081 0.05225 -0.16209 -0.10869 4.07265 R17 4.17957 -0.00485 0.02174 -0.15800 -0.13520 4.04438 R18 2.05424 -0.00160 0.00464 0.00394 0.00858 2.06283 R19 2.04391 0.00238 0.00358 0.00012 0.00550 2.04941 R20 2.51367 0.00852 0.00509 0.03224 0.03775 2.55142 R21 2.06718 -0.00209 0.00235 -0.00426 -0.00191 2.06527 R22 2.82959 0.00284 0.00848 0.00831 0.01687 2.84645 R23 2.06733 0.00024 0.00172 0.00254 0.00469 2.07202 R24 2.07624 0.00038 0.01053 0.00724 0.01791 2.09415 A1 2.04036 -0.00190 0.00714 -0.00184 0.00105 2.04142 A2 2.13467 -0.00068 0.00164 -0.01158 -0.01387 2.12080 A3 2.10606 0.00275 -0.00379 0.01980 0.01157 2.11763 A4 2.07484 0.00022 0.00226 0.00858 0.01083 2.08567 A5 2.17348 -0.00037 -0.00793 -0.02484 -0.03332 2.14016 A6 2.02541 0.00019 0.00648 0.02017 0.02664 2.05205 A7 1.93962 -0.00092 -0.00812 -0.00700 -0.01437 1.92525 A8 1.94456 -0.00263 -0.01492 0.01216 -0.00207 1.94249 A9 1.86398 0.00081 0.00241 0.01950 0.02178 1.88576 A10 2.04244 -0.00188 0.00419 -0.01192 -0.00975 2.03269 A11 2.11454 0.00064 -0.00243 -0.00768 -0.01174 2.10281 A12 2.12536 0.00126 0.00289 0.02113 0.02099 2.14635 A13 2.08213 -0.00160 -0.00357 0.00779 0.00166 2.08379 A14 2.13258 0.00514 0.00802 0.02376 0.03042 2.16300 A15 2.04761 -0.00296 -0.00109 -0.01201 -0.01564 2.03197 A16 1.92645 0.00176 0.00227 0.01906 0.02089 1.94734 A17 1.94280 0.00022 -0.00804 -0.00149 -0.00969 1.93311 A18 1.87103 -0.00048 -0.00040 0.00520 0.00478 1.87581 D1 -3.07349 -0.00290 -0.01862 -0.10705 -0.12594 3.08376 D2 -0.08535 -0.00251 -0.01162 -0.07355 -0.08564 -0.17099 D3 -0.00364 -0.00005 0.03408 0.00192 0.03627 0.03263 D4 2.98450 0.00033 0.04108 0.03542 0.07656 3.06106 D5 0.61022 -0.00044 -0.00072 -0.00474 -0.00620 0.60403 D6 2.68671 -0.00176 -0.01350 0.02320 0.01032 2.69702 D7 -2.68090 -0.00006 0.00578 0.02711 0.03223 -2.64867 D8 -0.60442 -0.00138 -0.00699 0.05506 0.04875 -0.55567 D9 -3.08282 -0.00080 -0.01920 -0.07050 -0.09077 3.10960 D10 -0.16523 0.00187 -0.00276 0.03130 0.02858 -0.13665 D11 0.01357 -0.00021 0.04017 -0.02925 0.01201 0.02558 D12 2.93116 0.00246 0.05661 0.07256 0.13135 3.06252 D13 0.68884 -0.00215 -0.01104 -0.03966 -0.05042 0.63842 D14 2.76438 -0.00147 -0.01523 -0.02170 -0.03706 2.72732 D15 -2.67256 0.00061 0.00472 0.06254 0.06758 -2.60498 D16 -0.59702 0.00130 0.00053 0.08049 0.08094 -0.51608 Item Value Threshold Converged? Maximum Force 0.011515 0.000450 NO RMS Force 0.002911 0.000300 NO Maximum Displacement 0.332537 0.001800 NO RMS Displacement 0.122362 0.001200 NO Predicted change in Energy=-5.034048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127039 0.474076 -0.177832 2 1 0 0.199248 0.130650 0.862741 3 1 0 1.065147 0.678950 -0.697874 4 6 0 -1.059681 0.728947 -0.752042 5 1 0 -1.091041 1.121338 -1.772215 6 6 0 -2.355430 0.369089 -0.111590 7 1 0 -2.284085 0.477916 0.986480 8 1 0 -3.167949 1.016056 -0.465179 9 6 0 -0.630438 -2.438292 -0.040743 10 1 0 -0.251705 -2.188816 -1.033677 11 1 0 0.004037 -3.066616 0.574722 12 6 0 -1.855866 -2.026161 0.348338 13 1 0 -2.229541 -2.311472 1.334938 14 6 0 -2.714130 -1.075363 -0.444279 15 1 0 -2.612881 -1.244404 -1.522894 16 1 0 -3.784161 -1.203915 -0.186273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098156 0.000000 3 H 1.091999 1.867065 0.000000 4 C 1.342751 2.133163 2.126106 0.000000 5 H 2.108251 3.096659 2.449298 1.093484 0.000000 6 C 2.485572 2.744550 3.484264 1.489511 2.218611 7 H 2.677528 2.510548 3.754307 2.141177 3.073718 8 H 3.351605 3.726302 4.252868 2.146978 2.456211 9 C 3.012382 2.846774 3.608881 3.274384 3.985111 10 H 2.822571 3.029799 3.173475 3.040638 3.493857 11 H 3.621873 3.216142 4.095695 4.159098 4.924050 12 C 3.234185 3.023233 4.116370 3.071704 3.871492 13 H 3.949838 3.476484 4.891821 3.868876 4.768099 14 C 3.247152 3.413289 4.174309 2.467276 3.036993 15 H 3.502789 3.935746 4.231766 2.626929 2.823986 16 H 4.255962 4.330016 5.227112 3.388043 3.895499 6 7 8 9 10 6 C 0.000000 7 H 1.105753 0.000000 8 H 1.097168 1.782728 0.000000 9 C 3.295756 3.506281 4.307159 0.000000 10 H 3.437845 3.914468 4.370225 1.091602 0.000000 11 H 4.224001 4.238957 5.273623 1.084503 1.850104 12 C 2.489643 2.619351 3.411518 1.350152 2.123618 13 H 3.048557 2.811598 3.897880 2.113223 3.088238 14 C 1.525054 2.155153 2.140192 2.522338 2.765990 15 H 2.159032 3.061282 2.556666 2.748130 2.589671 16 H 2.126309 2.540498 2.320728 3.389813 3.763823 11 12 13 14 15 11 H 0.000000 12 C 2.143137 0.000000 13 H 2.477305 1.092893 0.000000 14 C 3.520211 1.506279 2.220002 0.000000 15 H 3.816898 2.164653 3.074539 1.096465 0.000000 16 H 4.289430 2.163381 2.440821 1.108178 1.777665 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 -1.435605 1.246748 0.224450 2 1 0 -0.923171 1.457468 1.172583 3 1 0 -1.949049 2.081583 -0.257097 4 6 0 -1.515027 0.000280 -0.268491 5 1 0 -2.079646 -0.180425 -1.187327 6 6 0 -0.747649 -1.140368 0.304829 7 1 0 -0.654989 -1.028245 1.400973 8 1 0 -1.244746 -2.097172 0.101857 9 6 0 1.542739 1.170480 -0.220632 10 1 0 1.024649 1.422334 -1.147858 11 1 0 2.114087 1.965930 0.245166 12 6 0 1.509164 -0.089993 0.262059 13 1 0 2.059014 -0.329290 1.175742 14 6 0 0.647894 -1.186154 -0.308485 15 1 0 0.576429 -1.115725 -1.400349 16 1 0 1.068328 -2.182411 -0.066068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7431006 3.2183264 2.1587184 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1902675615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.601139843 A.U. after 14 cycles Convg = 0.8139D-08 -V/T = 2.0102 S**2 = 0.0000