Entering Link 1 = C:\G03W\l1.exe PID= 1112. 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 20-Mar-2011 ****************************************** %mem=250MB %chk=H:\Comp Lab module3\react anti_optimisation(anti2).chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- react anti_optimisationanti2 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71253 0.65353 -1.22167 H -2.47876 0.12329 -2.12529 H -3.66486 1.14686 -1.15466 C -0.52338 -0.32564 0.04522 H -0.39034 -0.85953 -0.8888 H -0.58735 -1.06594 0.83759 C 0.70452 0.58064 0.29019 H 0.55623 1.1278 1.21788 H 0.78236 1.30798 -0.51107 C 1.97778 -0.2251 0.37784 H 2.24411 -0.76815 -0.51325 C 2.90081 -0.43829 1.29163 H 2.84377 0.00525 2.2688 H 3.75099 -1.06574 1.10273 C -1.84043 0.47869 -0.00413 H -2.23914 0.95655 0.86627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,15) 1.5078 estimate D2E/DX2 ! ! R4 R(4,5) 1.084 estimate D2E/DX2 ! ! R5 R(4,6) 1.0863 estimate D2E/DX2 ! ! R6 R(4,7) 1.5457 estimate D2E/DX2 ! ! R7 R(4,15) 1.544 estimate D2E/DX2 ! ! R8 R(7,8) 1.0872 estimate D2E/DX2 ! ! R9 R(7,9) 1.0849 estimate D2E/DX2 ! ! R10 R(7,10) 1.5093 estimate D2E/DX2 ! ! R11 R(10,11) 1.077 estimate D2E/DX2 ! ! R12 R(10,12) 1.3162 estimate D2E/DX2 ! ! R13 R(12,13) 1.0746 estimate D2E/DX2 ! ! R14 R(12,14) 1.0734 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1799 estimate D2E/DX2 ! ! A2 A(2,1,15) 119.7681 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.0271 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.4624 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.1368 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4947 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.315 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.1535 estimate D2E/DX2 ! ! A9 A(7,4,15) 112.1639 estimate D2E/DX2 ! ! A10 A(4,7,8) 108.7819 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4519 estimate D2E/DX2 ! ! A12 A(4,7,10) 111.4912 estimate D2E/DX2 ! ! A13 A(8,7,9) 107.6125 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.5227 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.892 estimate D2E/DX2 ! ! A16 A(7,10,11) 115.4514 estimate D2E/DX2 ! ! A17 A(7,10,12) 135.92 estimate D2E/DX2 ! ! A18 A(11,10,12) 108.6225 estimate D2E/DX2 ! ! A19 A(10,12,13) 121.8173 estimate D2E/DX2 ! ! A20 A(10,12,14) 121.8664 estimate D2E/DX2 ! ! A21 A(13,12,14) 116.3163 estimate D2E/DX2 ! ! A22 A(1,15,4) 125.42 estimate D2E/DX2 ! ! A23 A(1,15,16) 112.9262 estimate D2E/DX2 ! ! A24 A(4,15,16) 121.6347 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 5.6733 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -172.7508 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 173.8841 estimate D2E/DX2 ! ! D4 D(3,1,15,16) -4.5401 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 178.8933 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 61.5677 estimate D2E/DX2 ! ! D7 D(5,4,7,10) -60.2261 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -63.8359 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 178.8384 estimate D2E/DX2 ! ! D10 D(6,4,7,10) 57.0447 estimate D2E/DX2 ! ! D11 D(15,4,7,8) 57.3745 estimate D2E/DX2 ! ! D12 D(15,4,7,9) -59.9511 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 178.2551 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -7.8233 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 170.472 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -125.2067 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 53.0886 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 113.49 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -68.2147 estimate D2E/DX2 ! ! D20 D(4,7,10,11) 62.5134 estimate D2E/DX2 ! ! D21 D(4,7,10,12) -118.5117 estimate D2E/DX2 ! ! D22 D(8,7,10,11) -177.04 estimate D2E/DX2 ! ! D23 D(8,7,10,12) 1.9349 estimate D2E/DX2 ! ! D24 D(9,7,10,11) -59.0253 estimate D2E/DX2 ! ! D25 D(9,7,10,12) 119.9496 estimate D2E/DX2 ! ! D26 D(7,10,12,13) 1.01 estimate D2E/DX2 ! ! D27 D(7,10,12,14) -179.0894 estimate D2E/DX2 ! ! D28 D(11,10,12,13) -179.9668 estimate D2E/DX2 ! ! D29 D(11,10,12,14) -0.0662 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.712528 0.653529 -1.221669 2 1 0 -2.478757 0.123287 -2.125288 3 1 0 -3.664862 1.146856 -1.154658 4 6 0 -0.523385 -0.325641 0.045216 5 1 0 -0.390336 -0.859526 -0.888796 6 1 0 -0.587352 -1.065944 0.837587 7 6 0 0.704523 0.580640 0.290190 8 1 0 0.556229 1.127797 1.217884 9 1 0 0.782359 1.307977 -0.511074 10 6 0 1.977780 -0.225097 0.377840 11 1 0 2.244109 -0.768148 -0.513250 12 6 0 2.900806 -0.438291 1.291629 13 1 0 2.843767 0.005248 2.268803 14 1 0 3.750987 -1.065742 1.102727 15 6 0 -1.840433 0.478693 -0.004126 16 1 0 -2.239140 0.956555 0.866266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073468 0.000000 3 H 1.074617 1.843003 0.000000 4 C 2.712217 2.955690 3.671079 0.000000 5 H 2.791543 2.618460 3.849515 1.084026 0.000000 6 H 3.422498 3.710837 4.282125 1.086274 1.749806 7 C 3.737281 4.022061 4.636778 1.545677 2.159352 8 H 4.106229 4.625686 4.842202 2.157127 3.046889 9 H 3.625945 3.826755 4.496435 2.164055 2.493182 10 C 5.032833 5.123255 6.005848 2.525188 2.759500 11 H 5.204927 5.069396 6.244564 2.857747 2.662646 12 C 6.246460 6.397686 7.183663 3.645726 3.970303 13 H 6.593638 6.902986 7.442150 4.048646 4.601922 14 H 7.080659 7.116430 8.061401 4.465012 4.599918 15 C 1.507822 2.243457 2.258032 1.544022 2.162464 16 H 2.162265 3.114666 2.480530 2.293897 3.129930 6 7 8 9 10 6 H 0.000000 7 C 2.163290 0.000000 8 H 2.502978 1.087192 0.000000 9 H 3.054586 1.084943 1.752967 0.000000 10 C 2.738301 1.509330 2.134667 2.137643 0.000000 11 H 3.151287 2.198879 3.072518 2.539097 1.076976 12 C 3.573142 2.620069 2.820481 3.284359 1.316222 13 H 3.868902 2.970243 2.756334 3.697867 2.092541 14 H 4.346433 3.556927 3.877029 4.129365 2.091986 15 C 2.159767 2.563946 2.767423 2.797096 3.901278 16 H 2.611460 3.022966 2.822595 3.339164 4.406504 11 12 13 14 15 11 H 0.000000 12 C 1.948755 0.000000 13 H 2.949161 1.074639 0.000000 14 H 2.229490 1.073399 1.824774 0.000000 15 C 4.300849 4.999919 5.228009 5.905453 0.000000 16 H 4.997717 5.342806 5.357988 6.326707 1.070000 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 -3.131639 -0.283063 -0.195907 2 1 0 -3.124038 -1.356436 -0.183768 3 1 0 -4.076123 0.216472 -0.310869 4 6 0 -0.520276 -0.150376 0.524713 5 1 0 -0.615795 -1.229697 0.557170 6 1 0 -0.200328 0.178310 1.509391 7 6 0 0.556061 0.231973 -0.516645 8 1 0 0.633168 1.315614 -0.558633 9 1 0 0.248211 -0.113500 -1.497959 10 6 0 1.900560 -0.356060 -0.163634 11 1 0 1.944647 -1.431971 -0.144905 12 6 0 3.093579 0.118593 0.125933 13 1 0 3.288629 1.174598 0.166636 14 1 0 3.924792 -0.527293 0.335938 15 6 0 -1.892764 0.478894 0.201758 16 1 0 -2.056288 1.534140 0.269689 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2204905 1.2593371 1.2464762 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.6216481948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.648905585 A.U. after 13 cycles Convg = 0.6805D-08 -V/T = 2.0040 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20408 -11.18446 -11.18028 -11.17546 -11.17316 Alpha occ. eigenvalues -- -11.15982 -1.09145 -1.03200 -0.96134 -0.86962 Alpha occ. eigenvalues -- -0.76803 -0.75348 -0.65511 -0.62553 -0.61176 Alpha occ. eigenvalues -- -0.57058 -0.54212 -0.53310 -0.50360 -0.48211 Alpha occ. eigenvalues -- -0.46379 -0.36703 -0.32550 Alpha virt. eigenvalues -- 0.14434 0.18940 0.27734 0.29325 0.30255 Alpha virt. eigenvalues -- 0.32049 0.33289 0.33857 0.35676 0.36648 Alpha virt. eigenvalues -- 0.37138 0.38924 0.43616 0.48580 0.51390 Alpha virt. eigenvalues -- 0.53657 0.60918 0.85823 0.88405 0.93953 Alpha virt. eigenvalues -- 0.97943 0.98577 0.99672 1.01178 1.02210 Alpha virt. eigenvalues -- 1.05079 1.07504 1.09547 1.12165 1.12850 Alpha virt. eigenvalues -- 1.19584 1.20790 1.26897 1.29929 1.33594 Alpha virt. eigenvalues -- 1.35618 1.36028 1.37091 1.38759 1.39712 Alpha virt. eigenvalues -- 1.42833 1.44519 1.59998 1.63995 1.69686 Alpha virt. eigenvalues -- 1.76977 1.80247 1.94043 2.09771 2.22361 Alpha virt. eigenvalues -- 2.54614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.222559 0.382449 0.382408 -0.050009 -0.000754 0.000651 2 H 0.382449 0.473469 -0.024256 0.000377 0.001495 -0.000009 3 H 0.382408 -0.024256 0.463797 0.001262 0.000047 -0.000033 4 C -0.050009 0.000377 0.001262 5.431955 0.386883 0.380813 5 H -0.000754 0.001495 0.000047 0.386883 0.490167 -0.022814 6 H 0.000651 -0.000009 -0.000033 0.380813 -0.022814 0.493167 7 C 0.000827 -0.000037 -0.000029 0.233615 -0.045825 -0.047733 8 H 0.000073 0.000002 0.000000 -0.044610 0.003008 -0.001017 9 H 0.000671 0.000022 -0.000005 -0.045893 -0.001295 0.003072 10 C -0.000030 0.000001 0.000000 -0.082187 0.000097 0.001064 11 H 0.000001 0.000000 0.000000 -0.000803 0.001761 0.000210 12 C 0.000000 0.000000 0.000000 0.000136 0.000108 0.000471 13 H 0.000000 0.000000 0.000000 -0.000031 0.000003 0.000031 14 H 0.000000 0.000000 0.000000 -0.000048 0.000000 -0.000008 15 C 0.540521 -0.041767 -0.037201 0.278655 -0.042090 -0.043199 16 H -0.042188 0.001693 -0.000060 -0.035267 0.001772 -0.000320 7 8 9 10 11 12 1 C 0.000827 0.000073 0.000671 -0.000030 0.000001 0.000000 2 H -0.000037 0.000002 0.000022 0.000001 0.000000 0.000000 3 H -0.000029 0.000000 -0.000005 0.000000 0.000000 0.000000 4 C 0.233615 -0.044610 -0.045893 -0.082187 -0.000803 0.000136 5 H -0.045825 0.003008 -0.001295 0.000097 0.001761 0.000108 6 H -0.047733 -0.001017 0.003072 0.001064 0.000210 0.000471 7 C 5.457453 0.386968 0.386294 0.258056 -0.043866 -0.045109 8 H 0.386968 0.503385 -0.022016 -0.051024 0.002702 0.000619 9 H 0.386294 -0.022016 0.483017 -0.044797 -0.000823 0.000090 10 C 0.258056 -0.051024 -0.044797 5.265811 0.399728 0.548454 11 H -0.043866 0.002702 -0.000823 0.399728 0.502730 -0.068933 12 C -0.045109 0.000619 0.000090 0.548454 -0.068933 5.194357 13 H -0.000961 0.001806 -0.000005 -0.055796 0.003849 0.392113 14 H 0.001789 -0.000004 -0.000044 -0.053538 -0.004458 0.404347 15 C -0.075849 -0.000384 0.001442 0.004316 -0.000016 -0.000019 16 H 0.000163 0.000926 0.000116 -0.000036 0.000000 0.000001 13 14 15 16 1 C 0.000000 0.000000 0.540521 -0.042188 2 H 0.000000 0.000000 -0.041767 0.001693 3 H 0.000000 0.000000 -0.037201 -0.000060 4 C -0.000031 -0.000048 0.278655 -0.035267 5 H 0.000003 0.000000 -0.042090 0.001772 6 H 0.000031 -0.000008 -0.043199 -0.000320 7 C -0.000961 0.001789 -0.075849 0.000163 8 H 0.001806 -0.000004 -0.000384 0.000926 9 H -0.000005 -0.000044 0.001442 0.000116 10 C -0.055796 -0.053538 0.004316 -0.000036 11 H 0.003849 -0.004458 -0.000016 0.000000 12 C 0.392113 0.404347 -0.000019 0.000001 13 H 0.483273 -0.022477 0.000001 0.000000 14 H -0.022477 0.459699 0.000000 0.000000 15 C 0.000001 0.000000 5.243211 0.386184 16 H 0.000000 0.000000 0.386184 0.462975 Mulliken atomic charges: 1 1 C -0.437179 2 H 0.206561 3 H 0.214071 4 C -0.454847 5 H 0.227438 6 H 0.235657 7 C -0.465756 8 H 0.219565 9 H 0.240154 10 C -0.190120 11 H 0.207919 12 C -0.426636 13 H 0.198194 14 H 0.214742 15 C -0.213805 16 H 0.224042 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016547 2 H 0.000000 3 H 0.000000 4 C 0.008247 5 H 0.000000 6 H 0.000000 7 C -0.006037 8 H 0.000000 9 H 0.000000 10 C 0.017800 11 H 0.000000 12 C -0.013700 13 H 0.000000 14 H 0.000000 15 C 0.010237 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 973.9486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0072 Y= 0.0021 Z= 0.1920 Tot= 0.1921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3199 YY= -36.6290 ZZ= -42.4720 XY= -0.3571 XZ= 1.0606 YZ= 0.3255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8204 YY= 2.5113 ZZ= -3.3318 XY= -0.3571 XZ= 1.0606 YZ= 0.3255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9726 YYY= 0.0160 ZZZ= 0.2829 XYY= -0.4685 XXY= -0.8540 XXZ= 1.3025 XZZ= 1.5231 YZZ= 0.0816 YYZ= 0.4712 XYZ= -0.7355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.3629 YYYY= -92.9951 ZZZZ= -87.3800 XXXY= -10.3624 XXXZ= 30.5568 YYYX= 1.5384 YYYZ= 0.3159 ZZZX= -0.1876 ZZZY= 1.2560 XXYY= -196.0005 XXZZ= -240.4647 YYZZ= -33.3786 XXYZ= -0.3339 YYXZ= 0.2313 ZZXY= 0.0256 N-N= 2.076216481948D+02 E-N=-9.528095104120D+02 KE= 2.307351976289D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.086137123 -0.032900496 0.117870681 2 1 0.003125313 0.004374311 -0.001035672 3 1 0.005407026 0.003523129 0.002352791 4 6 -0.018333021 0.007510442 -0.005682127 5 1 -0.001740343 0.000612104 -0.000196512 6 1 -0.000073502 0.001975677 0.000337843 7 6 0.006380624 0.004212825 0.020640718 8 1 -0.000159718 0.001014699 -0.001240268 9 1 0.000349158 -0.001872028 -0.000502545 10 6 0.019157946 -0.020538274 -0.026158245 11 1 -0.012905753 0.002936220 -0.012002066 12 6 -0.014040870 0.016902423 0.021694869 13 1 0.002157025 0.000226523 0.002200422 14 1 -0.001939011 0.000216944 -0.001118570 15 6 -0.081305219 0.011318959 -0.124439668 16 1 0.007783222 0.000486542 0.007278349 ------------------------------------------------------------------- Cartesian Forces: Max 0.124439668 RMS 0.031785102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.153896424 RMS 0.020078532 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00388 0.00643 0.00662 Eigenvalues --- 0.00817 0.01606 0.03197 0.03197 0.03991 Eigenvalues --- 0.04183 0.05309 0.05423 0.09131 0.09137 Eigenvalues --- 0.12695 0.12717 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21963 Eigenvalues --- 0.22000 0.22001 0.28022 0.28166 0.31418 Eigenvalues --- 0.31570 0.35139 0.35247 0.35404 0.35512 Eigenvalues --- 0.36362 0.36650 0.36653 0.36795 0.36804 Eigenvalues --- 0.37230 0.628821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.44657021D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.06594948 RMS(Int)= 0.00683378 Iteration 2 RMS(Cart)= 0.01048041 RMS(Int)= 0.00013694 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00013685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 -0.00061 0.00000 -0.00089 -0.00089 2.02767 R2 2.03073 -0.00303 0.00000 -0.00445 -0.00445 2.02628 R3 2.84937 -0.15390 0.00000 -0.25581 -0.25581 2.59356 R4 2.04851 -0.00035 0.00000 -0.00052 -0.00052 2.04799 R5 2.05276 -0.00110 0.00000 -0.00166 -0.00166 2.05110 R6 2.92091 0.00158 0.00000 0.00289 0.00289 2.92379 R7 2.91778 -0.02498 0.00000 -0.04549 -0.04549 2.87229 R8 2.05450 -0.00053 0.00000 -0.00080 -0.00080 2.05369 R9 2.05025 -0.00086 0.00000 -0.00130 -0.00130 2.04895 R10 2.85222 -0.00714 0.00000 -0.01192 -0.01192 2.84030 R11 2.03519 0.00526 0.00000 0.00778 0.00778 2.04297 R12 2.48730 0.00331 0.00000 0.00305 0.00305 2.49035 R13 2.03077 0.00198 0.00000 0.00291 0.00291 2.03368 R14 2.02843 -0.00147 0.00000 -0.00215 -0.00215 2.02628 R15 2.02201 0.00324 0.00000 0.00470 0.00470 2.02671 A1 2.06263 0.00307 0.00000 0.01108 0.01044 2.07307 A2 2.09035 0.00263 0.00000 0.00981 0.00918 2.09953 A3 2.11232 -0.00424 0.00000 -0.00920 -0.00982 2.10250 A4 1.87557 0.00028 0.00000 0.00321 0.00321 1.87878 A5 1.90480 0.00228 0.00000 0.00728 0.00728 1.91207 A6 1.91104 -0.00052 0.00000 -0.00263 -0.00262 1.90843 A7 1.90791 -0.00016 0.00000 -0.00157 -0.00158 1.90632 A8 1.90509 0.00081 0.00000 0.00054 0.00052 1.90561 A9 1.95763 -0.00257 0.00000 -0.00643 -0.00643 1.95120 A10 1.89860 0.00147 0.00000 0.00578 0.00579 1.90440 A11 1.91030 0.00003 0.00000 -0.00286 -0.00290 1.90739 A12 1.94589 -0.00285 0.00000 -0.00662 -0.00664 1.93925 A13 1.87819 -0.00030 0.00000 0.00044 0.00045 1.87865 A14 1.91153 0.00195 0.00000 0.00761 0.00762 1.91915 A15 1.91798 -0.00020 0.00000 -0.00400 -0.00404 1.91394 A16 2.01501 0.00036 0.00000 -0.00898 -0.00898 2.00603 A17 2.37225 -0.03546 0.00000 -0.07809 -0.07809 2.29416 A18 1.89582 0.03510 0.00000 0.08710 0.08710 1.98292 A19 2.12611 0.00424 0.00000 0.01172 0.01172 2.13783 A20 2.12697 -0.00379 0.00000 -0.01047 -0.01047 2.11650 A21 2.03010 -0.00045 0.00000 -0.00124 -0.00124 2.02886 A22 2.18899 -0.00840 0.00000 -0.01845 -0.01847 2.17052 A23 1.97093 0.01412 0.00000 0.03678 0.03676 2.00769 A24 2.12293 -0.00568 0.00000 -0.01802 -0.01805 2.10488 D1 0.09902 -0.00383 0.00000 -0.02927 -0.02920 0.06982 D2 -3.01507 -0.00522 0.00000 -0.04179 -0.04193 -3.05700 D3 3.03485 0.00481 0.00000 0.03849 0.03863 3.07348 D4 -0.07924 0.00341 0.00000 0.02597 0.02590 -0.05334 D5 3.12228 -0.00104 0.00000 -0.00465 -0.00466 3.11762 D6 1.07456 -0.00154 0.00000 -0.00688 -0.00687 1.06768 D7 -1.05114 0.00057 0.00000 0.00448 0.00447 -1.04668 D8 -1.11415 0.00051 0.00000 0.00250 0.00250 -1.11165 D9 3.12132 0.00001 0.00000 0.00027 0.00028 3.12160 D10 0.99562 0.00211 0.00000 0.01163 0.01162 1.00723 D11 1.00137 -0.00026 0.00000 -0.00213 -0.00212 0.99925 D12 -1.04634 -0.00077 0.00000 -0.00436 -0.00434 -1.05068 D13 3.11114 0.00134 0.00000 0.00700 0.00700 3.11814 D14 -0.13654 -0.00095 0.00000 -0.00686 -0.00680 -0.14334 D15 2.97530 0.00084 0.00000 0.00748 0.00741 2.98271 D16 -2.18527 -0.00145 0.00000 -0.00953 -0.00946 -2.19473 D17 0.92657 0.00034 0.00000 0.00481 0.00474 0.93131 D18 1.98077 -0.00012 0.00000 -0.00371 -0.00364 1.97713 D19 -1.19057 0.00167 0.00000 0.01063 0.01056 -1.18001 D20 1.09107 -0.00142 0.00000 -0.00848 -0.00845 1.08262 D21 -2.06842 -0.00078 0.00000 -0.00403 -0.00403 -2.07245 D22 -3.08993 -0.00011 0.00000 -0.00043 -0.00041 -3.09034 D23 0.03377 0.00053 0.00000 0.00402 0.00400 0.03777 D24 -1.03019 0.00058 0.00000 0.00229 0.00229 -1.02790 D25 2.09352 0.00122 0.00000 0.00673 0.00670 2.10022 D26 0.01763 -0.00069 0.00000 -0.00475 -0.00477 0.01286 D27 -3.12570 -0.00059 0.00000 -0.00418 -0.00421 -3.12991 D28 -3.14101 -0.00027 0.00000 -0.00108 -0.00106 3.14111 D29 -0.00116 -0.00018 0.00000 -0.00052 -0.00050 -0.00165 Item Value Threshold Converged? Maximum Force 0.153896 0.000450 NO RMS Force 0.020079 0.000300 NO Maximum Displacement 0.228158 0.001800 NO RMS Displacement 0.074384 0.001200 NO Predicted change in Energy=-3.598531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612069 0.630272 -1.132509 2 1 0 -2.361872 0.127396 -2.046751 3 1 0 -3.544126 1.156842 -1.071371 4 6 0 -0.539713 -0.334847 0.017518 5 1 0 -0.419924 -0.862195 -0.921667 6 1 0 -0.601174 -1.077720 0.806468 7 6 0 0.691110 0.569625 0.264189 8 1 0 0.552533 1.113069 1.195065 9 1 0 0.765079 1.299326 -0.534357 10 6 0 1.955014 -0.241363 0.326815 11 1 0 2.197952 -0.777545 -0.579969 12 6 0 2.836903 -0.409096 1.291610 13 1 0 2.735764 0.059537 2.255102 14 1 0 3.701455 -1.028230 1.153878 15 6 0 -1.831035 0.466162 -0.015959 16 1 0 -2.202130 0.940960 0.871218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072996 0.000000 3 H 1.072261 1.846307 0.000000 4 C 2.559038 2.791978 3.526657 0.000000 5 H 2.660341 2.452808 3.722843 1.083750 0.000000 6 H 3.274228 3.562755 4.144937 1.085393 1.750930 7 C 3.586842 3.854440 4.479482 1.547205 2.165816 8 H 3.957954 4.469304 4.682014 2.162424 3.054160 9 H 3.494360 3.665868 4.344875 2.162770 2.495278 10 C 4.873153 4.940173 5.843837 2.515565 2.753991 11 H 5.042178 4.874666 6.079045 2.836862 2.641438 12 C 6.053755 6.201592 6.982362 3.609760 3.963687 13 H 6.356176 6.670565 7.190724 3.986361 4.571632 14 H 6.916559 6.952944 7.888264 4.445177 4.617490 15 C 1.372454 2.126186 2.127349 1.519950 2.139176 16 H 2.068695 3.033471 2.370909 2.262768 3.105167 6 7 8 9 10 6 H 0.000000 7 C 2.162825 0.000000 8 H 2.506312 1.086768 0.000000 9 H 3.052017 1.084255 1.752361 0.000000 10 C 2.731970 1.503023 2.134314 2.128681 0.000000 11 H 3.138060 2.190444 3.071249 2.523608 1.081096 12 C 3.535930 2.572532 2.746754 3.247355 1.317837 13 H 3.811437 2.899058 2.645771 3.633422 2.102000 14 H 4.316916 3.522338 3.808224 4.109739 2.086444 15 C 2.138344 2.539764 2.750721 2.775376 3.866814 16 H 2.577270 2.979465 2.778969 3.302787 4.356158 11 12 13 14 15 11 H 0.000000 12 C 2.011672 0.000000 13 H 3.004592 1.076180 0.000000 14 H 2.308590 1.072263 1.824415 0.000000 15 C 4.254133 4.925999 5.116514 5.848946 0.000000 16 H 4.941652 5.233664 5.203349 6.229761 1.072487 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 -3.002466 -0.246582 -0.187103 2 1 0 -2.982902 -1.318996 -0.216537 3 1 0 -3.936809 0.257036 -0.339137 4 6 0 -0.543792 -0.176752 0.519098 5 1 0 -0.650016 -1.255111 0.538335 6 1 0 -0.227987 0.140449 1.507901 7 6 0 0.539140 0.218586 -0.512797 8 1 0 0.622580 1.301702 -0.543837 9 1 0 0.234027 -0.115791 -1.498042 10 6 0 1.868553 -0.388562 -0.161927 11 1 0 1.889084 -1.469453 -0.157526 12 6 0 3.029026 0.162648 0.131611 13 1 0 3.169890 1.228965 0.167520 14 1 0 3.890547 -0.437083 0.350360 15 6 0 -1.887799 0.455903 0.197166 16 1 0 -2.024386 1.516829 0.274674 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2985469 1.3231388 1.3083708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2777585821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685040645 A.U. after 12 cycles Convg = 0.5127D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036434946 -0.019191197 0.053509991 2 1 -0.000420447 0.004152481 -0.003115087 3 1 0.001614430 0.002756813 -0.003012262 4 6 -0.009769543 0.004775458 0.000585242 5 1 -0.000078249 0.000068719 -0.000403304 6 1 0.001530841 0.000524181 0.000433754 7 6 0.002946794 0.001828780 0.013594358 8 1 -0.000013753 0.000282225 -0.000912657 9 1 -0.000645201 -0.000572952 -0.000998253 10 6 0.015873382 -0.012893318 -0.014771452 11 1 -0.006565822 0.002496166 -0.003217921 12 6 -0.010483082 0.009476786 0.009231251 13 1 0.000327223 0.000219087 -0.000398482 14 1 -0.000177403 -0.000522348 -0.000197743 15 6 -0.038797250 0.007542791 -0.057508956 16 1 0.008223135 -0.000943673 0.007181522 ------------------------------------------------------------------- Cartesian Forces: Max 0.057508956 RMS 0.015067727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061430215 RMS 0.008554235 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00393 0.00643 0.00663 Eigenvalues --- 0.00736 0.01652 0.03197 0.03197 0.04034 Eigenvalues --- 0.04228 0.05315 0.05428 0.09075 0.09079 Eigenvalues --- 0.12650 0.12668 0.15272 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16300 0.21315 0.21956 Eigenvalues --- 0.21966 0.22138 0.28013 0.28257 0.31337 Eigenvalues --- 0.35118 0.35227 0.35340 0.35491 0.35743 Eigenvalues --- 0.36553 0.36651 0.36763 0.36800 0.37161 Eigenvalues --- 0.38142 0.630091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.46347343D-03. Quartic linear search produced a step of 0.46154. Iteration 1 RMS(Cart)= 0.05126915 RMS(Int)= 0.00153912 Iteration 2 RMS(Cart)= 0.00209519 RMS(Int)= 0.00037931 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00037930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02767 0.00061 -0.00041 0.00332 0.00291 2.03058 R2 2.02628 -0.00022 -0.00206 0.00369 0.00163 2.02791 R3 2.59356 -0.06143 -0.11807 -0.00452 -0.12258 2.47098 R4 2.04799 0.00031 -0.00024 0.00180 0.00156 2.04955 R5 2.05110 -0.00013 -0.00077 0.00120 0.00043 2.05152 R6 2.92379 0.00156 0.00133 0.00477 0.00610 2.92989 R7 2.87229 -0.00892 -0.02099 0.00583 -0.01517 2.85712 R8 2.05369 -0.00064 -0.00037 -0.00180 -0.00217 2.05152 R9 2.04895 0.00031 -0.00060 0.00260 0.00200 2.05095 R10 2.84030 -0.00059 -0.00550 0.01023 0.00472 2.84502 R11 2.04297 -0.00001 0.00359 -0.00806 -0.00447 2.03850 R12 2.49035 -0.00176 0.00141 -0.00673 -0.00532 2.48503 R13 2.03368 -0.00029 0.00134 -0.00414 -0.00280 2.03089 R14 2.02628 0.00018 -0.00099 0.00292 0.00193 2.02822 R15 2.02671 0.00268 0.00217 0.00564 0.00781 2.03452 A1 2.07307 -0.00360 0.00482 -0.04342 -0.04003 2.03304 A2 2.09953 0.00339 0.00424 0.02125 0.02406 2.12358 A3 2.10250 0.00107 -0.00453 0.02891 0.02294 2.12544 A4 1.87878 0.00025 0.00148 -0.00641 -0.00512 1.87366 A5 1.91207 0.00054 0.00336 -0.01106 -0.00775 1.90432 A6 1.90843 -0.00024 -0.00121 0.00360 0.00240 1.91083 A7 1.90632 -0.00139 -0.00073 -0.01367 -0.01449 1.89183 A8 1.90561 0.00137 0.00024 0.02102 0.02128 1.92689 A9 1.95120 -0.00051 -0.00297 0.00613 0.00318 1.95438 A10 1.90440 0.00034 0.00267 -0.00547 -0.00281 1.90159 A11 1.90739 -0.00126 -0.00134 -0.00884 -0.01024 1.89716 A12 1.93925 0.00046 -0.00306 0.01240 0.00933 1.94858 A13 1.87865 0.00020 0.00021 -0.00231 -0.00213 1.87652 A14 1.91915 0.00034 0.00352 -0.00561 -0.00208 1.91707 A15 1.91394 -0.00010 -0.00186 0.00924 0.00739 1.92133 A16 2.00603 0.00263 -0.00414 0.02060 0.01643 2.02246 A17 2.29416 -0.02102 -0.03604 -0.03879 -0.07485 2.21931 A18 1.98292 0.01839 0.04020 0.01832 0.05849 2.04141 A19 2.13783 0.00032 0.00541 -0.01467 -0.00926 2.12856 A20 2.11650 -0.00051 -0.00483 0.01114 0.00630 2.12280 A21 2.02886 0.00019 -0.00057 0.00353 0.00296 2.03182 A22 2.17052 -0.00148 -0.00853 0.01370 0.00498 2.17550 A23 2.00769 0.01136 0.01697 0.04723 0.06397 2.07166 A24 2.10488 -0.00986 -0.00833 -0.06145 -0.06993 2.03495 D1 0.06982 -0.00310 -0.01348 -0.03138 -0.04558 0.02424 D2 -3.05700 -0.00410 -0.01935 0.01000 -0.00868 -3.06569 D3 3.07348 0.00397 0.01783 0.02244 0.03960 3.11309 D4 -0.05334 0.00298 0.01195 0.06382 0.07650 0.02316 D5 3.11762 -0.00034 -0.00215 0.00737 0.00519 3.12281 D6 1.06768 -0.00006 -0.00317 0.01835 0.01510 1.08279 D7 -1.04668 0.00061 0.00206 0.00469 0.00671 -1.03997 D8 -1.11165 -0.00054 0.00115 -0.01478 -0.01356 -1.12521 D9 3.12160 -0.00025 0.00013 -0.00381 -0.00364 3.11796 D10 1.00723 0.00041 0.00536 -0.01746 -0.01203 0.99520 D11 0.99925 -0.00008 -0.00098 0.00636 0.00538 1.00464 D12 -1.05068 0.00021 -0.00200 0.01733 0.01530 -1.03539 D13 3.11814 0.00087 0.00323 0.00368 0.00690 3.12504 D14 -0.14334 -0.00028 -0.00314 0.03407 0.03047 -0.11287 D15 2.98271 0.00094 0.00342 -0.00858 -0.00467 2.97804 D16 -2.19473 -0.00124 -0.00437 0.02759 0.02276 -2.17198 D17 0.93131 -0.00002 0.00219 -0.01505 -0.01238 0.91893 D18 1.97713 -0.00010 -0.00168 0.02660 0.02442 2.00155 D19 -1.18001 0.00113 0.00487 -0.01604 -0.01072 -1.19072 D20 1.08262 -0.00104 -0.00390 0.00081 -0.00300 1.07962 D21 -2.07245 -0.00042 -0.00186 0.01422 0.01232 -2.06013 D22 -3.09034 -0.00009 -0.00019 -0.00169 -0.00181 -3.09215 D23 0.03777 0.00054 0.00185 0.01172 0.01351 0.05128 D24 -1.02790 0.00030 0.00106 -0.00229 -0.00120 -1.02910 D25 2.10022 0.00093 0.00309 0.01112 0.01412 2.11434 D26 0.01286 -0.00067 -0.00220 -0.01034 -0.01263 0.00023 D27 -3.12991 -0.00064 -0.00194 -0.01184 -0.01388 3.13940 D28 3.14111 -0.00014 -0.00049 0.00296 0.00256 -3.13951 D29 -0.00165 -0.00012 -0.00023 0.00145 0.00132 -0.00033 Item Value Threshold Converged? Maximum Force 0.061430 0.000450 NO RMS Force 0.008554 0.000300 NO Maximum Displacement 0.213111 0.001800 NO RMS Displacement 0.052047 0.001200 NO Predicted change in Energy=-8.519569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589675 0.618346 -1.076568 2 1 0 -2.362566 0.142910 -2.013055 3 1 0 -3.502003 1.181827 -1.034773 4 6 0 -0.545562 -0.338031 -0.003947 5 1 0 -0.429663 -0.859313 -0.947944 6 1 0 -0.587249 -1.089845 0.778107 7 6 0 0.699506 0.553119 0.239978 8 1 0 0.572267 1.088143 1.175995 9 1 0 0.759457 1.291761 -0.552943 10 6 0 1.965043 -0.261132 0.284794 11 1 0 2.212117 -0.797354 -0.618023 12 6 0 2.792276 -0.388174 1.299103 13 1 0 2.622991 0.108719 2.236875 14 1 0 3.673488 -0.997389 1.233797 15 6 0 -1.823549 0.469502 -0.027437 16 1 0 -2.133112 0.909105 0.905320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074535 0.000000 3 H 1.073126 1.826116 0.000000 4 C 2.498714 2.751240 3.480389 0.000000 5 H 2.620243 2.423845 3.689589 1.084573 0.000000 6 H 3.219852 3.530158 4.116165 1.085620 1.748493 7 C 3.543481 3.823704 4.435418 1.550433 2.163596 8 H 3.910578 4.435847 4.636371 2.162354 3.050830 9 H 3.456061 3.633016 4.290021 2.158864 2.489408 10 C 4.834485 4.916457 5.806201 2.528324 2.759000 11 H 5.027095 4.874211 6.061518 2.862318 2.663022 12 C 5.968442 6.150190 6.894188 3.583521 3.956271 13 H 6.197621 6.551247 7.026435 3.906481 4.516509 14 H 6.868450 6.948113 7.834734 4.446027 4.649184 15 C 1.307585 2.083237 2.083108 1.511923 2.134479 16 H 2.054475 3.025989 2.390021 2.214142 3.076301 6 7 8 9 10 6 H 0.000000 7 C 2.155146 0.000000 8 H 2.499285 1.085619 0.000000 9 H 3.042590 1.085315 1.750921 0.000000 10 C 2.728427 1.505522 2.134153 2.136988 0.000000 11 H 3.141843 2.201803 3.076152 2.545360 1.078730 12 C 3.490698 2.527344 2.668916 3.222516 1.315020 13 H 3.724272 2.808003 2.508028 3.557447 2.092918 14 H 4.286034 3.498046 3.737695 4.113907 2.088413 15 C 2.146835 2.538564 2.751526 2.761193 3.871013 16 H 2.530153 2.931404 2.724774 3.261887 4.306898 11 12 13 14 15 11 H 0.000000 12 C 2.044354 0.000000 13 H 3.023281 1.074699 0.000000 14 H 2.367458 1.073286 1.825701 0.000000 15 C 4.270869 4.878643 5.002898 5.827512 0.000000 16 H 4.910559 5.108566 5.003416 6.120394 1.076622 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 -2.959576 -0.215287 -0.166846 2 1 0 -2.969690 -1.288706 -0.214764 3 1 0 -3.888669 0.281622 -0.370476 4 6 0 -0.555397 -0.188597 0.513434 5 1 0 -0.664507 -1.267471 0.534041 6 1 0 -0.225419 0.122378 1.499831 7 6 0 0.543554 0.190926 -0.512292 8 1 0 0.637335 1.271998 -0.544785 9 1 0 0.229283 -0.139445 -1.497176 10 6 0 1.870279 -0.426660 -0.158760 11 1 0 1.899239 -1.504927 -0.146041 12 6 0 2.986497 0.203323 0.135273 13 1 0 3.047630 1.276199 0.148515 14 1 0 3.886325 -0.329217 0.377460 15 6 0 -1.885894 0.446471 0.178208 16 1 0 -1.948300 1.516519 0.279288 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3116826 1.3502489 1.3332305 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9111196283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691666047 A.U. after 11 cycles Convg = 0.7040D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007289482 -0.001771135 -0.009314298 2 1 0.000603237 0.002200813 -0.001294256 3 1 0.000237282 0.000847878 -0.000821999 4 6 0.000103569 -0.000018937 -0.001830441 5 1 0.000001743 -0.000208602 -0.000440994 6 1 -0.001006343 0.000869431 0.000540887 7 6 -0.000458546 0.002068554 0.005718956 8 1 0.000535095 0.000388511 -0.000187399 9 1 0.000116892 -0.000510470 -0.000546635 10 6 0.005791727 -0.005278734 -0.007253677 11 1 -0.003417522 0.001506159 -0.001676190 12 6 -0.003192957 0.003080746 0.004967849 13 1 0.000445136 0.000276079 0.000336367 14 1 -0.000221568 0.000048065 0.000094798 15 6 0.003722024 -0.005432556 0.010870973 16 1 0.004029712 0.001934201 0.000836058 ------------------------------------------------------------------- Cartesian Forces: Max 0.010870973 RMS 0.003394492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013095148 RMS 0.002302080 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 7.78D-01 RLast= 2.27D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00415 0.00642 0.00664 Eigenvalues --- 0.00695 0.01676 0.03197 0.03197 0.04014 Eigenvalues --- 0.04173 0.05351 0.05440 0.09073 0.09145 Eigenvalues --- 0.12691 0.12709 0.14337 0.15998 0.16000 Eigenvalues --- 0.16000 0.16008 0.16337 0.20413 0.21957 Eigenvalues --- 0.21988 0.22123 0.28003 0.28241 0.31457 Eigenvalues --- 0.35138 0.35248 0.35403 0.35507 0.36366 Eigenvalues --- 0.36649 0.36660 0.36790 0.36808 0.37210 Eigenvalues --- 0.62828 0.630361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.63645338D-03. Quartic linear search produced a step of -0.00404. Iteration 1 RMS(Cart)= 0.06275909 RMS(Int)= 0.01435522 Iteration 2 RMS(Cart)= 0.01733463 RMS(Int)= 0.00327688 Iteration 3 RMS(Cart)= 0.00040211 RMS(Int)= 0.00324552 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00324552 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00324552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03058 0.00028 -0.00001 0.00082 0.00081 2.03139 R2 2.02791 0.00021 -0.00001 0.00049 0.00048 2.02839 R3 2.47098 0.01310 0.00050 0.02749 0.02799 2.49896 R4 2.04955 0.00048 -0.00001 0.00136 0.00135 2.05090 R5 2.05152 -0.00017 0.00000 -0.00051 -0.00051 2.05101 R6 2.92989 0.00081 -0.00002 0.00312 0.00309 2.93299 R7 2.85712 -0.00229 0.00006 -0.00987 -0.00981 2.84731 R8 2.05152 -0.00003 0.00001 -0.00020 -0.00019 2.05134 R9 2.05095 0.00006 -0.00001 0.00019 0.00019 2.05113 R10 2.84502 -0.00041 -0.00002 -0.00144 -0.00146 2.84356 R11 2.03850 -0.00013 0.00002 -0.00028 -0.00026 2.03825 R12 2.48503 0.00197 0.00002 0.00292 0.00294 2.48797 R13 2.03089 0.00035 0.00001 0.00091 0.00092 2.03181 R14 2.02822 -0.00021 -0.00001 -0.00056 -0.00056 2.02765 R15 2.03452 0.00036 -0.00003 0.00135 0.00132 2.03584 A1 2.03304 -0.00099 0.00016 -0.00302 -0.01584 2.01720 A2 2.12358 0.00089 -0.00010 0.01053 -0.00218 2.12141 A3 2.12544 0.00022 -0.00009 0.00572 -0.00698 2.11845 A4 1.87366 0.00010 0.00002 0.00676 0.00678 1.88045 A5 1.90432 0.00062 0.00003 0.00747 0.00751 1.91183 A6 1.91083 0.00064 -0.00001 0.00579 0.00581 1.91664 A7 1.89183 0.00069 0.00006 -0.00041 -0.00046 1.89136 A8 1.92689 -0.00045 -0.00009 -0.01022 -0.01036 1.91653 A9 1.95438 -0.00153 -0.00001 -0.00862 -0.00867 1.94571 A10 1.90159 0.00092 0.00001 0.01073 0.01074 1.91233 A11 1.89716 -0.00010 0.00004 -0.00601 -0.00603 1.89113 A12 1.94858 -0.00089 -0.00004 -0.00446 -0.00455 1.94403 A13 1.87652 -0.00005 0.00001 0.00216 0.00220 1.87872 A14 1.91707 0.00022 0.00001 0.00506 0.00506 1.92214 A15 1.92133 -0.00007 -0.00003 -0.00716 -0.00725 1.91408 A16 2.02246 -0.00021 -0.00007 -0.00754 -0.00763 2.01483 A17 2.21931 -0.00792 0.00030 -0.04008 -0.03980 2.17950 A18 2.04141 0.00813 -0.00024 0.04759 0.04732 2.08874 A19 2.12856 0.00049 0.00004 0.00304 0.00307 2.13164 A20 2.12280 -0.00019 -0.00003 -0.00134 -0.00137 2.12143 A21 2.03182 -0.00029 -0.00001 -0.00169 -0.00171 2.03011 A22 2.17550 0.00011 -0.00002 0.00242 -0.00576 2.16974 A23 2.07166 0.00296 -0.00026 0.02542 0.01654 2.08819 A24 2.03495 -0.00300 0.00028 -0.01753 -0.02519 2.00976 D1 0.02424 -0.00121 0.00018 -0.08989 -0.08706 -0.06282 D2 -3.06569 -0.00304 0.00004 -0.33639 -0.33636 2.88113 D3 3.11309 0.00182 -0.00016 0.22024 0.22009 -2.95001 D4 0.02316 -0.00001 -0.00031 -0.02627 -0.02922 -0.00606 D5 3.12281 -0.00011 -0.00002 0.00694 0.00690 3.12971 D6 1.08279 -0.00051 -0.00006 0.00176 0.00171 1.08449 D7 -1.03997 0.00021 -0.00003 0.01765 0.01760 -1.02237 D8 -1.12521 0.00073 0.00005 0.01883 0.01888 -1.10633 D9 3.11796 0.00033 0.00001 0.01365 0.01369 3.13164 D10 0.99520 0.00105 0.00005 0.02954 0.02958 1.02478 D11 1.00464 -0.00035 -0.00002 0.00015 0.00013 1.00477 D12 -1.03539 -0.00075 -0.00006 -0.00502 -0.00506 -1.04045 D13 3.12504 -0.00003 -0.00003 0.01086 0.01084 3.13588 D14 -0.11287 -0.00089 -0.00012 -0.10815 -0.10691 -0.21978 D15 2.97804 0.00107 0.00002 0.13480 0.13343 3.11147 D16 -2.17198 -0.00114 -0.00009 -0.11383 -0.11251 -2.28448 D17 0.91893 0.00082 0.00005 0.12911 0.12784 1.04677 D18 2.00155 -0.00067 -0.00010 -0.10041 -0.09918 1.90237 D19 -1.19072 0.00129 0.00004 0.14253 0.14117 -1.04956 D20 1.07962 -0.00056 0.00001 -0.00934 -0.00923 1.07039 D21 -2.06013 -0.00028 -0.00005 0.00522 0.00510 -2.05503 D22 -3.09215 0.00017 0.00001 0.00469 0.00479 -3.08736 D23 0.05128 0.00045 -0.00005 0.01925 0.01912 0.07040 D24 -1.02910 0.00020 0.00000 0.00608 0.00615 -1.02295 D25 2.11434 0.00048 -0.00006 0.02064 0.02048 2.13481 D26 0.00023 -0.00044 0.00005 -0.01591 -0.01598 -0.01576 D27 3.13940 -0.00024 0.00006 -0.01041 -0.01048 3.12891 D28 -3.13951 -0.00015 -0.00001 -0.00116 -0.00104 -3.14055 D29 -0.00033 0.00005 -0.00001 0.00434 0.00446 0.00413 Item Value Threshold Converged? Maximum Force 0.013095 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.224821 0.001800 NO RMS Displacement 0.075873 0.001200 NO Predicted change in Energy=-2.280064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582679 0.592321 -1.063498 2 1 0 -2.266063 0.261881 -2.036179 3 1 0 -3.394591 1.294357 -1.054148 4 6 0 -0.558857 -0.405283 0.020252 5 1 0 -0.446678 -0.937557 -0.918871 6 1 0 -0.578594 -1.141571 0.817417 7 6 0 0.666155 0.521824 0.241022 8 1 0 0.548686 1.063436 1.174409 9 1 0 0.691476 1.251737 -0.561916 10 6 0 1.951232 -0.260900 0.254664 11 1 0 2.179988 -0.791966 -0.655833 12 6 0 2.770696 -0.344877 1.281698 13 1 0 2.580997 0.166943 2.208022 14 1 0 3.669549 -0.929098 1.236431 15 6 0 -1.847594 0.375336 0.014136 16 1 0 -2.059956 0.915611 0.921675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074963 0.000000 3 H 1.073379 1.817682 0.000000 4 C 2.503115 2.754736 3.476276 0.000000 5 H 2.631339 2.448916 3.699991 1.085289 0.000000 6 H 3.249704 3.600033 4.167294 1.085349 1.753203 7 C 3.501666 3.721709 4.331735 1.552070 2.171070 8 H 3.877580 4.344327 4.535330 2.171604 3.062114 9 H 3.377352 3.449682 4.115829 2.155914 2.493154 10 C 4.798113 4.827716 5.719234 2.525143 2.754092 11 H 4.976489 4.773188 5.965512 2.847436 2.643816 12 C 5.919198 6.061799 6.793675 3.561014 3.942749 13 H 6.127589 6.443311 6.900759 3.869427 4.490457 14 H 6.833356 6.881853 7.751941 4.430902 4.646367 15 C 1.322395 2.095658 2.092614 1.506733 2.134656 16 H 2.078140 3.036239 2.414244 2.193313 3.069937 6 7 8 9 10 6 H 0.000000 7 C 2.156041 0.000000 8 H 2.502051 1.085520 0.000000 9 H 3.040322 1.085414 1.752333 0.000000 10 C 2.737206 1.504748 2.137038 2.131164 0.000000 11 H 3.146819 2.195925 3.074646 2.530062 1.078594 12 C 3.473906 2.502653 2.632904 3.204878 1.316575 13 H 3.691749 2.767969 2.449968 3.524149 2.096488 14 H 4.274043 3.480861 3.703218 4.105973 2.088772 15 C 2.134625 2.528214 2.749885 2.747142 3.859239 16 H 2.537184 2.837259 2.625022 3.143946 4.233050 11 12 13 14 15 11 H 0.000000 12 C 2.074331 0.000000 13 H 3.046635 1.075185 0.000000 14 H 2.412107 1.072987 1.824896 0.000000 15 C 4.246513 4.842935 4.946613 5.799519 0.000000 16 H 4.835440 5.005362 4.873771 6.027376 1.077322 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 -2.937266 -0.222479 -0.178206 2 1 0 -2.896796 -1.284744 -0.337897 3 1 0 -3.801337 0.273572 -0.577526 4 6 0 -0.548771 -0.164900 0.568357 5 1 0 -0.658751 -1.241096 0.655300 6 1 0 -0.204881 0.210911 1.526735 7 6 0 0.528276 0.162200 -0.500239 8 1 0 0.630081 1.238668 -0.596191 9 1 0 0.188766 -0.222672 -1.456654 10 6 0 1.855158 -0.454152 -0.148444 11 1 0 1.863241 -1.530742 -0.083229 12 6 0 2.959036 0.221760 0.092323 13 1 0 2.995445 1.295034 0.039590 14 1 0 3.875436 -0.273196 0.350258 15 6 0 -1.876394 0.457896 0.222254 16 1 0 -1.871440 1.532312 0.143340 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6387060 1.3720457 1.3565519 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3118631005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689298277 A.U. after 11 cycles Convg = 0.7927D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013480212 0.013704177 0.003274381 2 1 -0.005140445 -0.008801362 0.001305518 3 1 -0.004455614 -0.004643572 0.001481176 4 6 -0.002045687 -0.005235232 0.001402754 5 1 0.000365062 -0.000019895 0.000532317 6 1 0.001014025 -0.000691355 -0.000128190 7 6 -0.001934152 0.001983625 -0.000333258 8 1 0.000093409 -0.000403763 -0.000357930 9 1 -0.000584219 0.000394582 -0.000223211 10 6 0.001731262 -0.001580974 0.000495062 11 1 0.000011512 0.000681424 0.001031042 12 6 0.000045929 -0.000390451 -0.000673858 13 1 -0.000314762 -0.000153252 -0.000622556 14 1 0.000451585 -0.000041575 0.000357694 15 6 0.002849758 0.011757916 -0.009924428 16 1 -0.005567874 -0.006560292 0.002383487 ------------------------------------------------------------------- Cartesian Forces: Max 0.013704177 RMS 0.004346652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011527586 RMS 0.002322611 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 Trust test=-1.04D+00 RLast= 5.18D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00230 0.00571 0.00641 0.00688 Eigenvalues --- 0.01705 0.03177 0.03197 0.03693 0.04118 Eigenvalues --- 0.04395 0.05347 0.05440 0.09008 0.09116 Eigenvalues --- 0.11237 0.12655 0.12752 0.15894 0.15994 Eigenvalues --- 0.16000 0.16003 0.16097 0.19211 0.21941 Eigenvalues --- 0.21982 0.22132 0.27996 0.28236 0.31554 Eigenvalues --- 0.35141 0.35250 0.35406 0.35508 0.36394 Eigenvalues --- 0.36649 0.36668 0.36789 0.36811 0.37207 Eigenvalues --- 0.59728 0.629651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25474677D-03. Quartic linear search produced a step of -0.69939. Iteration 1 RMS(Cart)= 0.05619774 RMS(Int)= 0.00903119 Iteration 2 RMS(Cart)= 0.00953207 RMS(Int)= 0.00171845 Iteration 3 RMS(Cart)= 0.00013714 RMS(Int)= 0.00171220 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00171220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03139 0.00001 -0.00057 0.00111 0.00055 2.03193 R2 2.02839 0.00035 -0.00033 0.00088 0.00054 2.02893 R3 2.49896 -0.00706 -0.01957 0.01561 -0.00397 2.49500 R4 2.05090 -0.00041 -0.00095 0.00132 0.00037 2.05127 R5 2.05101 0.00036 0.00036 -0.00030 0.00006 2.05107 R6 2.93299 -0.00015 -0.00216 0.00387 0.00171 2.93469 R7 2.84731 0.00184 0.00686 -0.01106 -0.00420 2.84311 R8 2.05134 -0.00052 0.00013 -0.00081 -0.00068 2.05066 R9 2.05113 0.00042 -0.00013 0.00067 0.00054 2.05168 R10 2.84356 0.00242 0.00102 0.00072 0.00174 2.84531 R11 2.03825 -0.00120 0.00018 -0.00145 -0.00127 2.03698 R12 2.48797 -0.00058 -0.00206 0.00293 0.00088 2.48884 R13 2.03181 -0.00055 -0.00064 0.00051 -0.00013 2.03167 R14 2.02765 0.00039 0.00039 -0.00027 0.00013 2.02778 R15 2.03584 -0.00018 -0.00092 0.00192 0.00100 2.03684 A1 2.01720 0.00048 0.01108 -0.00284 0.00113 2.01833 A2 2.12141 0.00129 0.00152 0.01783 0.01227 2.13368 A3 2.11845 0.00125 0.00488 0.01185 0.00965 2.12810 A4 1.88045 -0.00053 -0.00474 0.00678 0.00203 1.88248 A5 1.91183 0.00040 -0.00525 0.00771 0.00246 1.91430 A6 1.91664 0.00081 -0.00406 0.00790 0.00382 1.92046 A7 1.89136 0.00015 0.00032 -0.00148 -0.00109 1.89028 A8 1.91653 0.00149 0.00724 -0.00714 0.00013 1.91666 A9 1.94571 -0.00227 0.00607 -0.01322 -0.00713 1.93858 A10 1.91233 -0.00009 -0.00751 0.01153 0.00401 1.91634 A11 1.89113 -0.00025 0.00422 -0.00779 -0.00354 1.88759 A12 1.94403 -0.00003 0.00318 -0.00490 -0.00169 1.94234 A13 1.87872 0.00001 -0.00154 0.00235 0.00080 1.87951 A14 1.92214 -0.00015 -0.00354 0.00491 0.00137 1.92350 A15 1.91408 0.00051 0.00507 -0.00605 -0.00095 1.91313 A16 2.01483 0.00007 0.00534 -0.00791 -0.00256 2.01227 A17 2.17950 0.00027 0.02784 -0.05175 -0.02390 2.15560 A18 2.08874 -0.00034 -0.03310 0.05944 0.02636 2.11509 A19 2.13164 -0.00089 -0.00215 0.00152 -0.00062 2.13101 A20 2.12143 0.00087 0.00096 0.00030 0.00126 2.12269 A21 2.03011 0.00002 0.00119 -0.00184 -0.00064 2.02947 A22 2.16974 0.00117 0.00403 -0.00105 0.00607 2.17581 A23 2.08819 -0.00090 -0.01157 0.02541 0.01705 2.10524 A24 2.00976 0.00057 0.01762 -0.02945 -0.00882 2.00094 D1 -0.06282 0.00615 0.06089 0.06876 0.12777 0.06495 D2 2.88113 0.01153 0.23525 0.03352 0.27015 -3.13190 D3 -2.95001 -0.00834 -0.15392 -0.05925 -0.21456 3.11862 D4 -0.00606 -0.00296 0.02044 -0.09449 -0.07217 -0.07823 D5 3.12971 0.00009 -0.00482 0.01246 0.00764 3.13735 D6 1.08449 0.00027 -0.00119 0.00768 0.00649 1.09098 D7 -1.02237 -0.00018 -0.01231 0.02329 0.01100 -1.01137 D8 -1.10633 -0.00024 -0.01320 0.02403 0.01082 -1.09550 D9 3.13164 -0.00006 -0.00957 0.01925 0.00967 3.14131 D10 1.02478 -0.00051 -0.02069 0.03487 0.01418 1.03896 D11 1.00477 0.00029 -0.00009 0.00596 0.00586 1.01063 D12 -1.04045 0.00047 0.00354 0.00118 0.00471 -1.03574 D13 3.13588 0.00002 -0.00758 0.01680 0.00922 -3.13809 D14 -0.21978 0.00288 0.07477 0.00515 0.07873 -0.14105 D15 3.11147 -0.00212 -0.09332 0.03350 -0.05862 3.05285 D16 -2.28448 0.00214 0.07869 -0.00360 0.07386 -2.21062 D17 1.04677 -0.00286 -0.08941 0.02475 -0.06349 0.98328 D18 1.90237 0.00243 0.06936 0.01151 0.07970 1.98207 D19 -1.04956 -0.00257 -0.09873 0.03986 -0.05765 -1.10721 D20 1.07039 0.00022 0.00645 -0.00404 0.00236 1.07275 D21 -2.05503 0.00015 -0.00357 0.01191 0.00838 -2.04666 D22 -3.08736 -0.00001 -0.00335 0.01065 0.00725 -3.08011 D23 0.07040 -0.00008 -0.01337 0.02660 0.01327 0.08367 D24 -1.02295 0.00021 -0.00430 0.01280 0.00847 -1.01448 D25 2.13481 0.00015 -0.01432 0.02875 0.01449 2.14930 D26 -0.01576 0.00010 0.01118 -0.01845 -0.00721 -0.02297 D27 3.12891 0.00010 0.00733 -0.01188 -0.00449 3.12443 D28 -3.14055 0.00002 0.00073 -0.00124 -0.00057 -3.14112 D29 0.00413 0.00003 -0.00312 0.00533 0.00216 0.00628 Item Value Threshold Converged? Maximum Force 0.011528 0.000450 NO RMS Force 0.002323 0.000300 NO Maximum Displacement 0.207959 0.001800 NO RMS Displacement 0.062763 0.001200 NO Predicted change in Energy=-1.189585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573951 0.628408 -1.074092 2 1 0 -2.372815 0.151833 -2.016743 3 1 0 -3.482158 1.199059 -1.026400 4 6 0 -0.539446 -0.363756 -0.005095 5 1 0 -0.425761 -0.887776 -0.948897 6 1 0 -0.583535 -1.106721 0.784912 7 6 0 0.698717 0.539973 0.243809 8 1 0 0.585062 1.068088 1.184955 9 1 0 0.740570 1.281846 -0.547783 10 6 0 1.970938 -0.265301 0.249608 11 1 0 2.195829 -0.777791 -0.671640 12 6 0 2.757956 -0.373782 1.300050 13 1 0 2.547567 0.130392 2.226017 14 1 0 3.650492 -0.968938 1.275265 15 6 0 -1.807229 0.446297 -0.014774 16 1 0 -2.038468 0.930360 0.920088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075253 0.000000 3 H 1.073666 1.818819 0.000000 4 C 2.503269 2.770162 3.484969 0.000000 5 H 2.632339 2.451959 3.701683 1.085487 0.000000 6 H 3.229291 3.554539 4.123044 1.085381 1.754686 7 C 3.529170 3.833413 4.418998 1.552973 2.173814 8 H 3.908449 4.454147 4.631363 2.175066 3.066022 9 H 3.419069 3.623250 4.250572 2.154288 2.495693 10 C 4.817355 4.917168 5.788679 2.525192 2.751010 11 H 4.989004 4.852423 6.022734 2.845599 2.638503 12 C 5.922007 6.132063 6.842896 3.546317 3.931667 13 H 6.112993 6.497048 6.933820 3.840793 4.467373 14 H 6.842125 6.955118 7.802087 4.422798 4.644278 15 C 1.320296 2.101065 2.096527 1.504511 2.135600 16 H 2.086785 3.056610 2.438290 2.185811 3.065868 6 7 8 9 10 6 H 0.000000 7 C 2.156053 0.000000 8 H 2.501089 1.085162 0.000000 9 H 3.038846 1.085701 1.752785 0.000000 10 C 2.742239 1.505672 2.138563 2.131502 0.000000 11 H 3.155092 2.194514 3.073887 2.524920 1.077923 12 C 3.459499 2.488184 2.610307 3.197724 1.317040 13 H 3.662108 2.741378 2.411330 3.505004 2.096490 14 H 4.264553 3.471842 3.681642 4.105749 2.089970 15 C 2.132789 2.520993 2.747550 2.733774 3.853675 16 H 2.506951 2.846391 2.640461 3.162475 4.237274 11 12 13 14 15 11 H 0.000000 12 C 2.089682 0.000000 13 H 3.056948 1.075115 0.000000 14 H 2.437831 1.073054 1.824527 0.000000 15 C 4.237255 4.821017 4.907666 5.783926 0.000000 16 H 4.835354 4.985063 4.834989 6.008140 1.077848 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 2.946894 0.207616 -0.179862 2 1 0 2.984131 1.281941 -0.204504 3 1 0 3.870800 -0.294412 -0.396946 4 6 0 0.547442 0.190195 0.533357 5 1 0 0.659229 1.269129 0.574451 6 1 0 0.218691 -0.147839 1.510960 7 6 0 -0.545482 -0.183221 -0.504816 8 1 0 -0.655800 -1.261792 -0.550550 9 1 0 -0.214308 0.156207 -1.481473 10 6 0 -1.863797 0.460559 -0.166232 11 1 0 -1.861282 1.538447 -0.157799 12 6 0 -2.951534 -0.221215 0.128055 13 1 0 -2.970423 -1.296158 0.124615 14 1 0 -3.871993 0.269333 0.380170 15 6 0 1.863607 -0.451555 0.187783 16 1 0 1.858171 -1.529132 0.211368 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8732878 1.3707624 1.3521165 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3084129599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692031094 A.U. after 13 cycles Convg = 0.2809D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002922878 -0.005554587 0.006420492 2 1 0.002110705 0.000940731 0.000561982 3 1 0.001714811 0.002736692 -0.000017947 4 6 0.001062694 -0.000599000 0.000323422 5 1 0.000581909 0.000307024 0.000611436 6 1 0.000225347 -0.000515189 -0.000083747 7 6 -0.001213006 0.000693286 -0.003779929 8 1 -0.000206013 -0.000703229 -0.000335085 9 1 -0.000681469 0.000544487 0.000038990 10 6 -0.001256328 0.001459404 0.004488887 11 1 0.001796832 -0.000021128 0.001991250 12 6 0.002468930 -0.002540674 -0.003208188 13 1 -0.000503904 -0.000258920 -0.000847977 14 1 0.000611269 -0.000093176 0.000489222 15 6 -0.000965868 0.004132022 -0.005312019 16 1 -0.002823031 -0.000527742 -0.001340790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006420492 RMS 0.002183780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006370976 RMS 0.001590523 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 5 Trust test= 3.07D-01 RLast= 2.42D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00229 0.00230 0.00552 0.00633 0.00763 Eigenvalues --- 0.01740 0.03197 0.03199 0.04106 0.04261 Eigenvalues --- 0.04869 0.05375 0.05455 0.08897 0.09078 Eigenvalues --- 0.12135 0.12645 0.13464 0.15964 0.16000 Eigenvalues --- 0.16006 0.16049 0.16560 0.19397 0.21970 Eigenvalues --- 0.22041 0.22290 0.27989 0.28735 0.32633 Eigenvalues --- 0.35165 0.35257 0.35414 0.35526 0.36509 Eigenvalues --- 0.36649 0.36729 0.36794 0.36943 0.37298 Eigenvalues --- 0.53381 0.630181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.38693203D-04. Quartic linear search produced a step of -0.40886. Iteration 1 RMS(Cart)= 0.01760020 RMS(Int)= 0.00075374 Iteration 2 RMS(Cart)= 0.00092954 RMS(Int)= 0.00046287 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00046287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03193 -0.00051 -0.00055 -0.00016 -0.00072 2.03121 R2 2.02893 0.00000 -0.00042 0.00041 -0.00001 2.02892 R3 2.49500 -0.00637 -0.00982 0.00551 -0.00431 2.49069 R4 2.05127 -0.00062 -0.00071 -0.00016 -0.00087 2.05041 R5 2.05107 0.00028 0.00018 0.00019 0.00037 2.05145 R6 2.93469 0.00009 -0.00196 0.00186 -0.00010 2.93459 R7 2.84311 0.00336 0.00573 0.00027 0.00600 2.84911 R8 2.05066 -0.00061 0.00035 -0.00110 -0.00075 2.04991 R9 2.05168 0.00032 -0.00030 0.00067 0.00037 2.05205 R10 2.84531 0.00342 -0.00012 0.00502 0.00491 2.85021 R11 2.03698 -0.00132 0.00062 -0.00218 -0.00155 2.03543 R12 2.48884 -0.00107 -0.00156 0.00107 -0.00050 2.48835 R13 2.03167 -0.00075 -0.00032 -0.00051 -0.00083 2.03084 R14 2.02778 0.00055 0.00018 0.00043 0.00061 2.02838 R15 2.03684 -0.00079 -0.00095 -0.00032 -0.00127 2.03557 A1 2.01833 0.00160 0.00601 0.00248 0.00636 2.02469 A2 2.13368 -0.00146 -0.00413 0.00212 -0.00414 2.12954 A3 2.12810 0.00015 -0.00109 0.00341 0.00019 2.12829 A4 1.88248 0.00005 -0.00360 0.00225 -0.00136 1.88112 A5 1.91430 -0.00092 -0.00408 0.00093 -0.00316 1.91113 A6 1.92046 0.00004 -0.00394 0.00477 0.00081 1.92127 A7 1.89028 -0.00022 0.00063 0.00009 0.00080 1.89108 A8 1.91666 -0.00018 0.00418 -0.00338 0.00086 1.91752 A9 1.93858 0.00119 0.00646 -0.00455 0.00194 1.94052 A10 1.91634 -0.00077 -0.00603 0.00171 -0.00433 1.91201 A11 1.88759 -0.00033 0.00391 -0.00275 0.00119 1.88878 A12 1.94234 0.00089 0.00255 -0.00112 0.00145 1.94379 A13 1.87951 0.00014 -0.00122 0.00095 -0.00029 1.87922 A14 1.92350 -0.00039 -0.00263 -0.00001 -0.00264 1.92086 A15 1.91313 0.00043 0.00335 0.00125 0.00464 1.91778 A16 2.01227 -0.00030 0.00417 -0.00379 0.00040 2.01267 A17 2.15560 0.00533 0.02605 -0.01290 0.01317 2.16877 A18 2.11509 -0.00503 -0.03013 0.01662 -0.01348 2.10161 A19 2.13101 -0.00127 -0.00100 -0.00230 -0.00329 2.12772 A20 2.12269 0.00120 0.00004 0.00322 0.00327 2.12596 A21 2.02947 0.00007 0.00096 -0.00094 0.00002 2.02950 A22 2.17581 0.00074 -0.00013 0.00212 0.00153 2.17734 A23 2.10524 -0.00303 -0.01373 0.00371 -0.01050 2.09475 A24 2.00094 0.00232 0.01390 -0.00380 0.00965 2.01059 D1 0.06495 -0.00184 -0.01665 -0.05045 -0.06723 -0.00228 D2 -3.13190 -0.00108 0.02707 -0.00330 0.02397 -3.10793 D3 3.11862 0.00228 -0.00226 0.06379 0.06133 -3.10324 D4 -0.07823 0.00304 0.04146 0.11094 0.15253 0.07430 D5 3.13735 0.00024 -0.00595 0.00931 0.00338 3.14073 D6 1.09098 0.00068 -0.00335 0.00880 0.00544 1.09642 D7 -1.01137 -0.00018 -0.01169 0.00972 -0.00196 -1.01333 D8 -1.09550 -0.00034 -0.01214 0.01258 0.00045 -1.09506 D9 3.14131 0.00010 -0.00955 0.01207 0.00251 -3.13936 D10 1.03896 -0.00076 -0.01789 0.01299 -0.00489 1.03407 D11 1.01063 0.00003 -0.00245 0.00568 0.00322 1.01385 D12 -1.03574 0.00047 0.00014 0.00517 0.00529 -1.03045 D13 -3.13809 -0.00039 -0.00820 0.00608 -0.00212 -3.14021 D14 -0.14105 0.00039 0.01152 0.03667 0.04807 -0.09297 D15 3.05285 -0.00018 -0.03059 -0.00817 -0.03863 3.01422 D16 -2.21062 0.00042 0.01580 0.03307 0.04872 -2.16190 D17 0.98328 -0.00015 -0.02631 -0.01177 -0.03799 0.94529 D18 1.98207 0.00005 0.00796 0.03805 0.04592 2.02799 D19 -1.10721 -0.00052 -0.03415 -0.00679 -0.04079 -1.14800 D20 1.07275 0.00055 0.00281 0.01286 0.01558 1.08833 D21 -2.04666 0.00039 -0.00551 0.01618 0.01074 -2.03592 D22 -3.08011 -0.00008 -0.00492 0.01426 0.00925 -3.07086 D23 0.08367 -0.00024 -0.01324 0.01758 0.00441 0.08808 D24 -1.01448 0.00012 -0.00598 0.01617 0.01013 -1.00435 D25 2.14930 -0.00004 -0.01430 0.01950 0.00529 2.15459 D26 -0.02297 0.00030 0.00948 -0.00454 0.00505 -0.01792 D27 3.12443 0.00020 0.00612 -0.00218 0.00405 3.12848 D28 -3.14112 0.00006 0.00066 -0.00076 -0.00021 -3.14133 D29 0.00628 -0.00004 -0.00270 0.00161 -0.00121 0.00507 Item Value Threshold Converged? Maximum Force 0.006371 0.000450 NO RMS Force 0.001591 0.000300 NO Maximum Displacement 0.055542 0.001800 NO RMS Displacement 0.017564 0.001200 NO Predicted change in Energy=-5.596859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597849 0.599524 -1.066195 2 1 0 -2.384301 0.129268 -2.008855 3 1 0 -3.474430 1.218792 -1.036906 4 6 0 -0.537532 -0.352661 -0.005912 5 1 0 -0.421499 -0.879632 -0.947255 6 1 0 -0.584029 -1.094195 0.785572 7 6 0 0.703280 0.548075 0.240288 8 1 0 0.587722 1.076008 1.180849 9 1 0 0.746435 1.290292 -0.551180 10 6 0 1.975906 -0.261305 0.254363 11 1 0 2.209915 -0.767716 -0.667014 12 6 0 2.764533 -0.384510 1.301642 13 1 0 2.554062 0.109609 2.232488 14 1 0 3.656283 -0.981161 1.271285 15 6 0 -1.806866 0.460774 -0.021082 16 1 0 -2.067860 0.921030 0.917193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074872 0.000000 3 H 1.073659 1.822121 0.000000 4 C 2.505147 2.766692 3.486801 0.000000 5 H 2.634113 2.448972 3.705646 1.085029 0.000000 6 H 3.217639 3.542127 4.126228 1.085579 1.753609 7 C 3.550633 3.842811 4.419768 1.552918 2.171114 8 H 3.927354 4.461328 4.630325 2.171566 3.061353 9 H 3.453496 3.643391 4.249323 2.155268 2.495899 10 C 4.837782 4.928094 5.793465 2.528530 2.752047 11 H 5.014308 4.869490 6.032811 2.856185 2.648659 12 C 5.943914 6.142788 6.853032 3.551668 3.931091 13 H 6.137060 6.509746 6.947081 3.844747 4.465794 14 H 6.861236 6.962832 7.811186 4.428808 4.643333 15 C 1.318016 2.096322 2.094579 1.507685 2.138628 16 H 2.078000 3.047749 2.426027 2.194610 3.070676 6 7 8 9 10 6 H 0.000000 7 C 2.156745 0.000000 8 H 2.497804 1.084768 0.000000 9 H 3.040200 1.085896 1.752436 0.000000 10 C 2.743931 1.508268 2.138653 2.137277 0.000000 11 H 3.165867 2.196464 3.073341 2.527961 1.077102 12 C 3.461625 2.498990 2.624159 3.211017 1.316778 13 H 3.659278 2.754361 2.430301 3.522830 2.093995 14 H 4.269537 3.481631 3.695429 4.116807 2.091887 15 C 2.136341 2.525226 2.749037 2.736503 3.860911 16 H 2.506034 2.876892 2.673135 3.195736 4.264892 11 12 13 14 15 11 H 0.000000 12 C 2.080878 0.000000 13 H 3.048811 1.074675 0.000000 14 H 2.427869 1.073375 1.824440 0.000000 15 C 4.249817 4.833404 4.921340 5.796154 0.000000 16 H 4.864250 5.020384 4.873455 6.042311 1.077178 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 2.961373 0.210611 -0.150861 2 1 0 2.987325 1.284439 -0.190478 3 1 0 3.869199 -0.292680 -0.425262 4 6 0 0.547945 0.189651 0.520473 5 1 0 0.655706 1.268651 0.558367 6 1 0 0.222868 -0.145652 1.500462 7 6 0 -0.548401 -0.185816 -0.513261 8 1 0 -0.656207 -1.264502 -0.552446 9 1 0 -0.220097 0.148445 -1.492881 10 6 0 -1.870248 0.453991 -0.169403 11 1 0 -1.875890 1.531065 -0.174815 12 6 0 -2.959955 -0.216778 0.141261 13 1 0 -2.981266 -1.291160 0.154485 14 1 0 -3.878058 0.279911 0.391298 15 6 0 1.867702 -0.450446 0.171712 16 1 0 1.885924 -1.525796 0.231740 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0086231 1.3623715 1.3438393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0647757060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692294162 A.U. after 10 cycles Convg = 0.9254D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003029054 0.004054333 0.000488981 2 1 0.000581319 -0.000105766 0.000402502 3 1 -0.001112949 -0.001837785 0.001108969 4 6 0.000516880 0.000209810 0.000385248 5 1 0.000107262 0.000233983 0.000170395 6 1 0.000158638 -0.000183365 -0.000054279 7 6 -0.000420303 0.000158533 -0.001540088 8 1 -0.000065232 -0.000225731 -0.000043626 9 1 -0.000070873 0.000049423 0.000080392 10 6 -0.000793326 0.001060418 0.002048668 11 1 0.001006651 -0.000168373 0.000785261 12 6 0.000848393 -0.001115200 -0.001746830 13 1 -0.000220968 -0.000031208 -0.000254757 14 1 0.000107209 -0.000058591 0.000138193 15 6 -0.004482174 -0.004710773 -0.000582179 16 1 0.000810418 0.002670293 -0.001386851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004710773 RMS 0.001447511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002862824 RMS 0.000750237 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 5 6 Trust test= 4.70D-01 RLast= 2.12D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00228 0.00230 0.00572 0.00607 0.01726 Eigenvalues --- 0.02720 0.03197 0.03200 0.04095 0.04233 Eigenvalues --- 0.05020 0.05373 0.05454 0.08847 0.09064 Eigenvalues --- 0.12102 0.12661 0.13672 0.15890 0.16000 Eigenvalues --- 0.16013 0.16043 0.16802 0.19446 0.21970 Eigenvalues --- 0.22033 0.22455 0.27970 0.28833 0.32190 Eigenvalues --- 0.35132 0.35254 0.35400 0.35523 0.36369 Eigenvalues --- 0.36648 0.36686 0.36794 0.36839 0.37252 Eigenvalues --- 0.49817 0.631661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.76647235D-04. Quartic linear search produced a step of -0.34329. Iteration 1 RMS(Cart)= 0.00969707 RMS(Int)= 0.00020616 Iteration 2 RMS(Cart)= 0.00027063 RMS(Int)= 0.00012668 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03121 -0.00019 0.00025 -0.00058 -0.00034 2.03088 R2 2.02892 -0.00012 0.00000 -0.00008 -0.00008 2.02885 R3 2.49069 -0.00286 0.00148 -0.00807 -0.00659 2.48410 R4 2.05041 -0.00025 0.00030 -0.00079 -0.00049 2.04992 R5 2.05145 0.00008 -0.00013 0.00035 0.00022 2.05167 R6 2.93459 0.00004 0.00004 -0.00014 -0.00010 2.93449 R7 2.84911 0.00103 -0.00206 0.00542 0.00336 2.85248 R8 2.04991 -0.00014 0.00026 -0.00059 -0.00033 2.04958 R9 2.05205 -0.00003 -0.00013 0.00023 0.00010 2.05215 R10 2.85021 0.00098 -0.00168 0.00415 0.00247 2.85268 R11 2.03543 -0.00037 0.00053 -0.00137 -0.00083 2.03459 R12 2.48835 -0.00093 0.00017 -0.00112 -0.00095 2.48740 R13 2.03084 -0.00019 0.00029 -0.00081 -0.00052 2.03032 R14 2.02838 0.00012 -0.00021 0.00056 0.00035 2.02874 R15 2.03557 -0.00026 0.00043 -0.00094 -0.00051 2.03507 A1 2.02469 0.00075 -0.00218 0.00430 0.00266 2.02735 A2 2.12954 -0.00063 0.00142 -0.00429 -0.00232 2.12722 A3 2.12829 -0.00006 -0.00007 -0.00015 0.00032 2.12861 A4 1.88112 0.00007 0.00047 -0.00159 -0.00112 1.88000 A5 1.91113 -0.00034 0.00109 -0.00363 -0.00254 1.90859 A6 1.92127 -0.00016 -0.00028 -0.00031 -0.00059 1.92068 A7 1.89108 -0.00017 -0.00028 0.00015 -0.00013 1.89096 A8 1.91752 -0.00002 -0.00029 0.00225 0.00195 1.91947 A9 1.94052 0.00061 -0.00067 0.00298 0.00231 1.94283 A10 1.91201 -0.00030 0.00149 -0.00454 -0.00306 1.90896 A11 1.88878 0.00003 -0.00041 0.00145 0.00104 1.88982 A12 1.94379 0.00029 -0.00050 0.00187 0.00138 1.94517 A13 1.87922 0.00007 0.00010 -0.00028 -0.00018 1.87904 A14 1.92086 -0.00011 0.00091 -0.00260 -0.00169 1.91917 A15 1.91778 0.00002 -0.00159 0.00408 0.00249 1.92026 A16 2.01267 0.00016 -0.00014 0.00201 0.00188 2.01455 A17 2.16877 0.00217 -0.00452 0.01279 0.00827 2.17704 A18 2.10161 -0.00233 0.00463 -0.01474 -0.01011 2.09150 A19 2.12772 -0.00046 0.00113 -0.00331 -0.00218 2.12554 A20 2.12596 0.00037 -0.00112 0.00292 0.00180 2.12776 A21 2.02950 0.00009 -0.00001 0.00039 0.00038 2.02988 A22 2.17734 0.00034 -0.00053 0.00175 0.00122 2.17856 A23 2.09475 -0.00108 0.00360 -0.00853 -0.00494 2.08981 A24 2.01059 0.00078 -0.00331 0.00743 0.00410 2.01469 D1 -0.00228 0.00056 0.02308 -0.00832 0.01459 0.01230 D2 -3.10793 -0.00076 -0.00823 -0.03133 -0.03939 3.13587 D3 -3.10324 -0.00138 -0.02105 -0.00405 -0.02527 -3.12851 D4 0.07430 -0.00270 -0.05236 -0.02706 -0.07925 -0.00495 D5 3.14073 0.00008 -0.00116 0.00236 0.00120 -3.14126 D6 1.09642 0.00014 -0.00187 0.00438 0.00251 1.09894 D7 -1.01333 -0.00008 0.00067 -0.00278 -0.00211 -1.01544 D8 -1.09506 -0.00013 -0.00015 -0.00147 -0.00163 -1.09668 D9 -3.13936 -0.00006 -0.00086 0.00055 -0.00031 -3.13967 D10 1.03407 -0.00028 0.00168 -0.00661 -0.00493 1.02914 D11 1.01385 0.00011 -0.00111 0.00325 0.00214 1.01600 D12 -1.03045 0.00018 -0.00181 0.00527 0.00346 -1.02699 D13 -3.14021 -0.00004 0.00073 -0.00189 -0.00116 -3.14137 D14 -0.09297 -0.00058 -0.01650 -0.00664 -0.02326 -0.11623 D15 3.01422 0.00065 0.01326 0.01509 0.02847 3.04269 D16 -2.16190 -0.00055 -0.01673 -0.00587 -0.02272 -2.18462 D17 0.94529 0.00068 0.01304 0.01585 0.02901 0.97431 D18 2.02799 -0.00071 -0.01576 -0.00945 -0.02533 2.00266 D19 -1.14800 0.00052 0.01400 0.01228 0.02640 -1.12160 D20 1.08833 0.00026 -0.00535 0.01486 0.00951 1.09784 D21 -2.03592 0.00023 -0.00369 0.01114 0.00745 -2.02846 D22 -3.07086 -0.00001 -0.00318 0.00858 0.00541 -3.06545 D23 0.08808 -0.00003 -0.00152 0.00486 0.00335 0.09143 D24 -1.00435 0.00002 -0.00348 0.00915 0.00567 -0.99868 D25 2.15459 -0.00001 -0.00182 0.00543 0.00361 2.15820 D26 -0.01792 0.00008 -0.00173 0.00443 0.00270 -0.01522 D27 3.12848 0.00000 -0.00139 0.00262 0.00123 3.12971 D28 -3.14133 0.00003 0.00007 0.00036 0.00043 -3.14089 D29 0.00507 -0.00005 0.00042 -0.00145 -0.00104 0.00403 Item Value Threshold Converged? Maximum Force 0.002863 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.035287 0.001800 NO RMS Displacement 0.009730 0.001200 NO Predicted change in Energy=-2.398808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591799 0.606848 -1.068124 2 1 0 -2.370619 0.141914 -2.011461 3 1 0 -3.483370 1.203898 -1.032206 4 6 0 -0.540433 -0.356038 -0.001669 5 1 0 -0.423026 -0.885106 -0.941363 6 1 0 -0.582359 -1.096411 0.791315 7 6 0 0.699343 0.547656 0.238506 8 1 0 0.582466 1.076558 1.178157 9 1 0 0.739154 1.288953 -0.554072 10 6 0 1.975245 -0.258923 0.256395 11 1 0 2.216351 -0.763060 -0.663883 12 6 0 2.767059 -0.386891 1.300057 13 1 0 2.556315 0.101468 2.233558 14 1 0 3.660012 -0.981840 1.265368 15 6 0 -1.814355 0.453465 -0.019297 16 1 0 -2.066217 0.939703 0.907997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074695 0.000000 3 H 1.073619 1.823449 0.000000 4 C 2.504511 2.763476 3.486587 0.000000 5 H 2.635445 2.448060 3.706467 1.084768 0.000000 6 H 3.224353 3.547799 4.127047 1.085695 1.752773 7 C 3.541525 3.827746 4.420458 1.552865 2.169011 8 H 3.916933 4.446114 4.629573 2.169153 3.058024 9 H 3.438716 3.620824 4.250360 2.156035 2.495434 10 C 4.833405 4.918371 5.796277 2.530744 2.752896 11 H 5.015812 4.865721 6.040812 2.864272 2.656728 12 C 5.942488 6.135269 6.858420 3.554567 3.930500 13 H 6.136741 6.503576 6.954018 3.846479 4.464295 14 H 6.859610 6.954778 7.815639 4.431789 4.642221 15 C 1.314527 2.091700 2.091589 1.509465 2.139574 16 H 2.071734 3.041770 2.417129 2.198740 3.074108 6 7 8 9 10 6 H 0.000000 7 C 2.156690 0.000000 8 H 2.495649 1.084593 0.000000 9 H 3.040794 1.085950 1.752222 0.000000 10 C 2.743878 1.509575 2.138455 2.140257 0.000000 11 H 3.171987 2.198544 3.073579 2.530795 1.076660 12 C 3.461335 2.505139 2.632298 3.218485 1.316273 13 H 3.655989 2.761822 2.441465 3.533140 2.092056 14 H 4.270312 3.487028 3.703499 4.122896 2.092624 15 C 2.139398 2.528638 2.750799 2.739422 3.865822 16 H 2.522144 2.872323 2.665941 3.182724 4.265526 11 12 13 14 15 11 H 0.000000 12 C 2.074088 0.000000 13 H 3.042720 1.074398 0.000000 14 H 2.419510 1.073561 1.824581 0.000000 15 C 4.259345 4.841101 4.929708 5.803375 0.000000 16 H 4.869353 5.027338 4.881348 6.050599 1.076911 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 2.956923 0.213528 -0.157373 2 1 0 2.976141 1.287408 -0.194535 3 1 0 3.873562 -0.285280 -0.409606 4 6 0 0.547964 0.182899 0.527140 5 1 0 0.652897 1.261440 0.576735 6 1 0 0.218152 -0.162134 1.502287 7 6 0 -0.544397 -0.180498 -0.515012 8 1 0 -0.649837 -1.258813 -0.564631 9 1 0 -0.212591 0.163305 -1.490200 10 6 0 -1.870608 0.451531 -0.167852 11 1 0 -1.883546 1.528113 -0.167274 12 6 0 -2.962600 -0.216639 0.138217 13 1 0 -2.984744 -1.290763 0.148069 14 1 0 -3.880589 0.280429 0.388722 15 6 0 1.872704 -0.450296 0.176976 16 1 0 1.890637 -1.526855 0.197854 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9881515 1.3615314 1.3438178 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0540492183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692522628 A.U. after 10 cycles Convg = 0.4760D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001330093 0.000639584 -0.002038382 2 1 -0.000022452 -0.000328998 0.000139478 3 1 0.000195813 0.000025092 0.000186734 4 6 0.000229402 0.000172616 0.000102846 5 1 -0.000210374 0.000021559 -0.000034283 6 1 -0.000093547 0.000051379 -0.000070374 7 6 -0.000053254 0.000045085 -0.000147865 8 1 0.000082766 0.000082656 0.000119867 9 1 0.000194461 -0.000234969 0.000071550 10 6 -0.000522908 0.000536051 0.000259489 11 1 0.000316536 -0.000112741 -0.000061765 12 6 0.000059365 -0.000279912 -0.000364910 13 1 0.000009251 0.000090233 0.000149671 14 1 -0.000158334 0.000018677 -0.000045681 15 6 0.001460026 -0.000625284 0.001694725 16 1 -0.000156657 -0.000101027 0.000038899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038382 RMS 0.000526237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002089382 RMS 0.000288586 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 Trust test= 9.52D-01 RLast= 1.16D-01 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00228 0.00230 0.00561 0.00596 0.01720 Eigenvalues --- 0.03000 0.03197 0.03200 0.04076 0.04237 Eigenvalues --- 0.05150 0.05368 0.05484 0.08963 0.09119 Eigenvalues --- 0.12401 0.12673 0.14264 0.15634 0.15988 Eigenvalues --- 0.16001 0.16015 0.16559 0.19956 0.21954 Eigenvalues --- 0.21990 0.22438 0.27946 0.28978 0.31759 Eigenvalues --- 0.35130 0.35257 0.35436 0.35500 0.36341 Eigenvalues --- 0.36646 0.36728 0.36789 0.36899 0.37217 Eigenvalues --- 0.62965 0.645101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.75220426D-05. Quartic linear search produced a step of -0.04092. Iteration 1 RMS(Cart)= 0.00697265 RMS(Int)= 0.00005361 Iteration 2 RMS(Cart)= 0.00005670 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 0.00002 0.00001 -0.00007 -0.00006 2.03082 R2 2.02885 -0.00014 0.00000 -0.00042 -0.00042 2.02843 R3 2.48410 0.00209 0.00027 0.00228 0.00255 2.48665 R4 2.04992 0.00000 0.00002 -0.00014 -0.00012 2.04979 R5 2.05167 -0.00008 -0.00001 -0.00018 -0.00019 2.05148 R6 2.93449 0.00002 0.00000 -0.00002 -0.00001 2.93448 R7 2.85248 -0.00033 -0.00014 -0.00061 -0.00075 2.85173 R8 2.04958 0.00014 0.00001 0.00029 0.00031 2.04989 R9 2.05215 -0.00021 0.00000 -0.00053 -0.00053 2.05162 R10 2.85268 -0.00039 -0.00010 -0.00076 -0.00086 2.85182 R11 2.03459 0.00018 0.00003 0.00039 0.00042 2.03502 R12 2.48740 -0.00024 0.00004 -0.00053 -0.00049 2.48691 R13 2.03032 0.00017 0.00002 0.00034 0.00036 2.03068 R14 2.02874 -0.00014 -0.00001 -0.00029 -0.00031 2.02843 R15 2.03507 0.00002 0.00002 -0.00008 -0.00005 2.03501 A1 2.02735 0.00026 -0.00011 0.00250 0.00239 2.02974 A2 2.12722 -0.00008 0.00010 -0.00112 -0.00103 2.12619 A3 2.12861 -0.00018 -0.00001 -0.00137 -0.00138 2.12723 A4 1.88000 0.00001 0.00005 -0.00010 -0.00006 1.87994 A5 1.90859 0.00011 0.00010 0.00072 0.00082 1.90941 A6 1.92068 -0.00018 0.00002 -0.00184 -0.00182 1.91886 A7 1.89096 0.00002 0.00001 0.00058 0.00059 1.89154 A8 1.91947 -0.00008 -0.00008 -0.00039 -0.00047 1.91900 A9 1.94283 0.00012 -0.00009 0.00104 0.00094 1.94377 A10 1.90896 0.00008 0.00013 0.00020 0.00033 1.90928 A11 1.88982 0.00019 -0.00004 0.00136 0.00132 1.89114 A12 1.94517 -0.00017 -0.00006 -0.00068 -0.00074 1.94443 A13 1.87904 0.00000 0.00001 0.00071 0.00072 1.87975 A14 1.91917 0.00003 0.00007 -0.00028 -0.00021 1.91896 A15 1.92026 -0.00011 -0.00010 -0.00123 -0.00134 1.91893 A16 2.01455 0.00016 -0.00008 0.00116 0.00109 2.01563 A17 2.17704 0.00025 -0.00034 0.00293 0.00259 2.17963 A18 2.09150 -0.00041 0.00041 -0.00411 -0.00369 2.08781 A19 2.12554 0.00009 0.00009 0.00029 0.00038 2.12591 A20 2.12776 -0.00011 -0.00007 -0.00050 -0.00057 2.12719 A21 2.02988 0.00003 -0.00002 0.00021 0.00020 2.03008 A22 2.17856 -0.00002 -0.00005 -0.00020 -0.00026 2.17829 A23 2.08981 -0.00006 0.00020 -0.00171 -0.00153 2.08828 A24 2.01469 0.00008 -0.00017 0.00166 0.00147 2.01617 D1 0.01230 0.00027 -0.00060 0.02965 0.02905 0.04135 D2 3.13587 0.00027 0.00161 0.01203 0.01364 -3.13367 D3 -3.12851 0.00007 0.00103 0.01893 0.01996 -3.10856 D4 -0.00495 0.00006 0.00324 0.00130 0.00455 -0.00040 D5 -3.14126 0.00000 -0.00005 -0.00222 -0.00227 3.13966 D6 1.09894 -0.00015 -0.00010 -0.00395 -0.00405 1.09488 D7 -1.01544 -0.00003 0.00009 -0.00289 -0.00280 -1.01824 D8 -1.09668 0.00009 0.00007 -0.00162 -0.00155 -1.09823 D9 -3.13967 -0.00007 0.00001 -0.00335 -0.00333 3.14018 D10 1.02914 0.00006 0.00020 -0.00229 -0.00208 1.02705 D11 1.01600 0.00007 -0.00009 -0.00107 -0.00116 1.01484 D12 -1.02699 -0.00008 -0.00014 -0.00280 -0.00294 -1.02993 D13 -3.14137 0.00005 0.00005 -0.00174 -0.00169 3.14012 D14 -0.11623 -0.00008 0.00095 -0.00814 -0.00719 -0.12343 D15 3.04269 -0.00008 -0.00117 0.00883 0.00767 3.05036 D16 -2.18462 0.00006 0.00093 -0.00665 -0.00572 -2.19034 D17 0.97431 0.00007 -0.00119 0.01032 0.00914 0.98344 D18 2.00266 0.00002 0.00104 -0.00780 -0.00676 1.99590 D19 -1.12160 0.00002 -0.00108 0.00918 0.00810 -1.11350 D20 1.09784 0.00005 -0.00039 0.00790 0.00751 1.10535 D21 -2.02846 0.00008 -0.00030 0.00894 0.00863 -2.01983 D22 -3.06545 0.00006 -0.00022 0.00750 0.00728 -3.05817 D23 0.09143 0.00009 -0.00014 0.00854 0.00841 0.09983 D24 -0.99868 0.00001 -0.00023 0.00745 0.00721 -0.99147 D25 2.15820 0.00004 -0.00015 0.00849 0.00834 2.16654 D26 -0.01522 -0.00004 -0.00011 -0.00096 -0.00107 -0.01629 D27 3.12971 -0.00006 -0.00005 -0.00185 -0.00190 3.12781 D28 -3.14089 -0.00002 -0.00002 0.00008 0.00006 -3.14083 D29 0.00403 -0.00003 0.00004 -0.00081 -0.00077 0.00326 Item Value Threshold Converged? Maximum Force 0.002089 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.031147 0.001800 NO RMS Displacement 0.006971 0.001200 NO Predicted change in Energy=-1.420432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591264 0.606013 -1.068528 2 1 0 -2.379183 0.125432 -2.006059 3 1 0 -3.474820 1.214623 -1.035305 4 6 0 -0.539193 -0.355936 -0.001066 5 1 0 -0.423015 -0.884187 -0.941298 6 1 0 -0.578777 -1.096887 0.791364 7 6 0 0.698793 0.550571 0.237691 8 1 0 0.581582 1.080267 1.177041 9 1 0 0.738838 1.290500 -0.555768 10 6 0 1.975360 -0.254088 0.256162 11 1 0 2.221592 -0.753691 -0.665492 12 6 0 2.764798 -0.389258 1.300389 13 1 0 2.552479 0.092729 2.237058 14 1 0 3.657065 -0.984791 1.263182 15 6 0 -1.815399 0.449251 -0.017342 16 1 0 -2.065090 0.941647 0.907252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074663 0.000000 3 H 1.073397 1.824588 0.000000 4 C 2.505158 2.763561 3.486290 0.000000 5 H 2.634044 2.445330 3.705045 1.084704 0.000000 6 H 3.226325 3.544164 4.131206 1.085597 1.752604 7 C 3.540305 3.832635 4.413676 1.552859 2.169562 8 H 3.915923 4.450838 4.622438 2.169505 3.058701 9 H 3.438172 3.630810 4.241536 2.156806 2.495556 10 C 4.832042 4.921760 5.790463 2.529727 2.753750 11 H 5.017451 4.872074 6.038223 2.867334 2.662150 12 C 5.940516 6.136615 6.852791 3.551233 3.928392 13 H 6.135833 6.505874 6.949485 3.843037 4.462048 14 H 6.856322 6.953907 7.809242 4.427456 4.638632 15 C 1.315877 2.092296 2.091823 1.509070 2.137869 16 H 2.072008 3.041750 2.415654 2.199347 3.073632 6 7 8 9 10 6 H 0.000000 7 C 2.157048 0.000000 8 H 2.497034 1.084755 0.000000 9 H 3.041462 1.085669 1.752585 0.000000 10 C 2.742329 1.509119 2.138022 2.138684 0.000000 11 H 3.175260 2.199035 3.073753 2.527710 1.076884 12 C 3.455335 2.506189 2.634606 3.220469 1.316014 13 H 3.648285 2.764640 2.446078 3.538902 2.092199 14 H 4.263512 3.487168 3.705466 4.123297 2.091925 15 C 2.138640 2.529124 2.751409 2.742577 3.865144 16 H 2.525505 2.870592 2.663996 3.181845 4.263676 11 12 13 14 15 11 H 0.000000 12 C 2.071852 0.000000 13 H 3.041497 1.074588 0.000000 14 H 2.415321 1.073398 1.824717 0.000000 15 C 4.261979 4.839185 4.928263 5.800352 0.000000 16 H 4.870661 5.025304 4.879650 6.048215 1.076882 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 -2.956260 -0.214564 -0.157084 2 1 0 -2.979810 -1.288851 -0.173020 3 1 0 -3.867970 0.285067 -0.424170 4 6 0 -0.546600 -0.181403 0.527209 5 1 0 -0.653141 -1.259623 0.578906 6 1 0 -0.214827 0.164781 1.501171 7 6 0 0.543447 0.179699 -0.518149 8 1 0 0.648513 1.258051 -0.571167 9 1 0 0.211938 -0.167943 -1.491764 10 6 0 1.870004 -0.450393 -0.170776 11 1 0 1.886432 -1.527149 -0.173451 12 6 0 2.961125 0.216044 0.141010 13 1 0 2.983957 1.290292 0.155443 14 1 0 3.877648 -0.282809 0.392636 15 6 0 -1.872207 0.450744 0.180150 16 1 0 -1.889796 1.527425 0.191264 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9493716 1.3622072 1.3448579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0604511408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692513273 A.U. after 12 cycles Convg = 0.4730D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594301 -0.000561116 -0.000173327 2 1 0.000352853 0.000521356 -0.000192900 3 1 -0.000237467 -0.000376269 0.000155745 4 6 -0.000553992 -0.000842105 0.000328707 5 1 0.000023709 -0.000047523 -0.000036151 6 1 0.000197097 -0.000030075 0.000020292 7 6 -0.000062416 0.000104405 0.000127621 8 1 0.000026320 0.000044889 0.000000964 9 1 -0.000036268 -0.000064207 -0.000006314 10 6 -0.000140320 -0.000093206 -0.000301941 11 1 -0.000005396 0.000046887 -0.000118294 12 6 -0.000107445 0.000013118 0.000240854 13 1 0.000045562 0.000034034 0.000059976 14 1 -0.000027984 0.000019370 -0.000026581 15 6 0.001070405 0.001228007 -0.000154958 16 1 0.000049643 0.000002433 0.000076309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228007 RMS 0.000337323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000750221 RMS 0.000177734 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 5 6 8 7 Trust test=-6.59D-01 RLast= 4.78D-02 DXMaxT set to 1.73D-01 Eigenvalues --- 0.00227 0.00231 0.00504 0.01705 0.02053 Eigenvalues --- 0.03182 0.03196 0.03529 0.04059 0.04247 Eigenvalues --- 0.05085 0.05355 0.05389 0.08941 0.09099 Eigenvalues --- 0.11610 0.12703 0.13644 0.15436 0.15900 Eigenvalues --- 0.16001 0.16015 0.16585 0.19817 0.21890 Eigenvalues --- 0.22301 0.22741 0.28047 0.28862 0.31620 Eigenvalues --- 0.35106 0.35254 0.35311 0.35510 0.36280 Eigenvalues --- 0.36559 0.36666 0.36783 0.36812 0.37225 Eigenvalues --- 0.54503 0.631841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.13441647D-05. Quartic linear search produced a step of -0.62426. Iteration 1 RMS(Cart)= 0.00739454 RMS(Int)= 0.00005616 Iteration 2 RMS(Cart)= 0.00006039 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 0.00000 0.00004 -0.00003 0.00001 2.03082 R2 2.02843 -0.00001 0.00026 -0.00061 -0.00034 2.02808 R3 2.48665 0.00040 -0.00159 0.00510 0.00351 2.49015 R4 2.04979 0.00006 0.00008 -0.00003 0.00004 2.04984 R5 2.05148 0.00003 0.00012 -0.00027 -0.00015 2.05133 R6 2.93448 -0.00019 0.00001 -0.00030 -0.00029 2.93418 R7 2.85173 -0.00010 0.00047 -0.00172 -0.00125 2.85047 R8 2.04989 0.00002 -0.00019 0.00053 0.00034 2.05023 R9 2.05162 -0.00004 0.00033 -0.00082 -0.00049 2.05113 R10 2.85182 -0.00021 0.00054 -0.00198 -0.00145 2.85037 R11 2.03502 0.00008 -0.00026 0.00087 0.00061 2.03562 R12 2.48691 0.00016 0.00031 -0.00045 -0.00015 2.48676 R13 2.03068 0.00006 -0.00022 0.00067 0.00044 2.03112 R14 2.02843 -0.00003 0.00019 -0.00054 -0.00034 2.02809 R15 2.03501 0.00006 0.00003 0.00005 0.00008 2.03509 A1 2.02974 0.00001 -0.00149 0.00312 0.00163 2.03137 A2 2.12619 0.00003 0.00064 -0.00102 -0.00037 2.12582 A3 2.12723 -0.00004 0.00086 -0.00211 -0.00124 2.12599 A4 1.87994 -0.00007 0.00004 0.00015 0.00019 1.88013 A5 1.90941 0.00012 -0.00052 0.00149 0.00097 1.91039 A6 1.91886 0.00012 0.00114 -0.00246 -0.00132 1.91753 A7 1.89154 0.00001 -0.00037 0.00072 0.00036 1.89190 A8 1.91900 0.00029 0.00029 -0.00009 0.00020 1.91920 A9 1.94377 -0.00045 -0.00059 0.00024 -0.00035 1.94342 A10 1.90928 0.00007 -0.00020 0.00109 0.00089 1.91017 A11 1.89114 0.00003 -0.00083 0.00171 0.00088 1.89203 A12 1.94443 -0.00019 0.00046 -0.00161 -0.00115 1.94327 A13 1.87975 -0.00002 -0.00045 0.00110 0.00065 1.88040 A14 1.91896 0.00006 0.00013 0.00013 0.00027 1.91922 A15 1.91893 0.00006 0.00083 -0.00230 -0.00146 1.91747 A16 2.01563 0.00005 -0.00068 0.00130 0.00062 2.01626 A17 2.17963 -0.00025 -0.00162 0.00228 0.00066 2.18029 A18 2.08781 0.00020 0.00230 -0.00361 -0.00130 2.08651 A19 2.12591 0.00008 -0.00023 0.00115 0.00091 2.12683 A20 2.12719 -0.00007 0.00036 -0.00134 -0.00098 2.12621 A21 2.03008 -0.00001 -0.00012 0.00020 0.00007 2.03015 A22 2.17829 0.00000 0.00016 -0.00044 -0.00031 2.17799 A23 2.08828 0.00007 0.00095 -0.00108 -0.00016 2.08812 A24 2.01617 -0.00006 -0.00092 0.00178 0.00083 2.01700 D1 0.04135 -0.00075 -0.01813 -0.00821 -0.02633 0.01502 D2 -3.13367 -0.00039 -0.00852 0.00168 -0.00684 -3.14051 D3 -3.10856 -0.00059 -0.01246 -0.00989 -0.02234 -3.13090 D4 -0.00040 -0.00022 -0.00284 0.00000 -0.00285 -0.00325 D5 3.13966 0.00000 0.00142 -0.00286 -0.00144 3.13822 D6 1.09488 -0.00003 0.00253 -0.00574 -0.00321 1.09167 D7 -1.01824 -0.00001 0.00175 -0.00301 -0.00126 -1.01950 D8 -1.09823 -0.00001 0.00097 -0.00144 -0.00047 -1.09870 D9 3.14018 -0.00004 0.00208 -0.00432 -0.00224 3.13794 D10 1.02705 -0.00002 0.00130 -0.00159 -0.00029 1.02676 D11 1.01484 0.00006 0.00072 -0.00093 -0.00020 1.01464 D12 -1.02993 0.00003 0.00184 -0.00381 -0.00198 -1.03191 D13 3.14012 0.00006 0.00106 -0.00108 -0.00002 3.14010 D14 -0.12343 0.00023 0.00449 -0.00022 0.00427 -0.11915 D15 3.05036 -0.00013 -0.00479 -0.00970 -0.01449 3.03587 D16 -2.19034 0.00006 0.00357 0.00114 0.00472 -2.18562 D17 0.98344 -0.00029 -0.00571 -0.00833 -0.01404 0.96940 D18 1.99590 0.00015 0.00422 0.00014 0.00437 2.00027 D19 -1.11350 -0.00020 -0.00506 -0.00933 -0.01439 -1.12789 D20 1.10535 0.00002 -0.00469 0.01054 0.00586 1.11120 D21 -2.01983 0.00002 -0.00539 0.01238 0.00699 -2.01284 D22 -3.05817 0.00002 -0.00454 0.01094 0.00639 -3.05178 D23 0.09983 0.00002 -0.00525 0.01278 0.00753 0.10736 D24 -0.99147 0.00007 -0.00450 0.01097 0.00646 -0.98500 D25 2.16654 0.00007 -0.00521 0.01281 0.00760 2.17414 D26 -0.01629 -0.00003 0.00067 -0.00216 -0.00149 -0.01778 D27 3.12781 0.00001 0.00119 -0.00272 -0.00154 3.12627 D28 -3.14083 -0.00003 -0.00004 -0.00029 -0.00033 -3.14116 D29 0.00326 0.00001 0.00048 -0.00086 -0.00038 0.00289 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.032058 0.001800 NO RMS Displacement 0.007395 0.001200 NO Predicted change in Energy=-1.600189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592317 0.603922 -1.068863 2 1 0 -2.370305 0.135232 -2.010111 3 1 0 -3.485515 1.197659 -1.030573 4 6 0 -0.537765 -0.352501 0.000700 5 1 0 -0.424246 -0.883667 -0.938240 6 1 0 -0.577507 -1.090908 0.795381 7 6 0 0.701017 0.553735 0.235315 8 1 0 0.585693 1.087482 1.172811 9 1 0 0.742976 1.289780 -0.561297 10 6 0 1.975378 -0.252945 0.255372 11 1 0 2.223353 -0.751987 -0.666492 12 6 0 2.762085 -0.392703 1.300958 13 1 0 2.550080 0.087851 2.238702 14 1 0 3.652125 -0.991217 1.263502 15 6 0 -1.812485 0.453757 -0.017326 16 1 0 -2.068799 0.938705 0.909442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074666 0.000000 3 H 1.073215 1.825359 0.000000 4 C 2.505972 2.763956 3.486510 0.000000 5 H 2.632587 2.444220 3.702946 1.084727 0.000000 6 H 3.226037 3.548004 4.126518 1.085515 1.752678 7 C 3.542520 3.827545 4.420877 1.552703 2.170155 8 H 3.919016 4.446988 4.630526 2.170150 3.059729 9 H 3.442703 3.622784 4.255448 2.157133 2.495670 10 C 4.832355 4.916102 5.794761 2.527974 2.753310 11 H 5.019071 4.867666 6.043579 2.868538 2.664765 12 C 5.939607 6.130524 6.855493 3.547011 3.925271 13 H 6.136006 6.501142 6.953290 3.838925 4.459083 14 H 6.854010 6.946589 7.810240 4.422420 4.634224 15 C 1.317733 2.093756 2.092627 1.508406 2.136351 16 H 2.073606 3.043068 2.416154 2.199338 3.072381 6 7 8 9 10 6 H 0.000000 7 C 2.157116 0.000000 8 H 2.498174 1.084935 0.000000 9 H 3.041698 1.085410 1.752938 0.000000 10 C 2.740623 1.508353 2.137677 2.136765 0.000000 11 H 3.177540 2.199017 3.073860 2.524163 1.077204 12 C 3.449054 2.505861 2.635156 3.221109 1.315937 13 H 3.640666 2.765799 2.448306 3.542634 2.092850 14 H 4.256626 3.486127 3.705701 4.122619 2.091137 15 C 2.138142 2.528144 2.751235 2.743213 3.862861 16 H 2.521168 2.876548 2.671671 3.192555 4.266521 11 12 13 14 15 11 H 0.000000 12 C 2.071274 0.000000 13 H 3.041748 1.074822 0.000000 14 H 2.413192 1.073217 1.824803 0.000000 15 C 4.261834 4.835396 4.924990 5.795725 0.000000 16 H 4.874893 5.026268 4.881079 6.048052 1.076926 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 -2.957154 -0.217828 -0.151360 2 1 0 -2.974279 -1.292169 -0.171452 3 1 0 -3.874086 0.278686 -0.405330 4 6 0 -0.545194 -0.173722 0.527167 5 1 0 -0.653125 -1.251041 0.593243 6 1 0 -0.213046 0.185169 1.496300 7 6 0 0.543956 0.173477 -0.523591 8 1 0 0.649332 1.251114 -0.591986 9 1 0 0.213642 -0.188636 -1.492033 10 6 0 1.869497 -0.452007 -0.167441 11 1 0 1.887608 -1.529038 -0.160658 12 6 0 2.959182 0.217332 0.142821 13 1 0 2.982672 1.291883 0.148331 14 1 0 3.874184 -0.279952 0.402191 15 6 0 -1.870358 0.453402 0.172283 16 1 0 -1.892476 1.530056 0.182114 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9379837 1.3628799 1.3455335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0694126028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692527662 A.U. after 10 cycles Convg = 0.4091D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001369389 -0.000268729 0.001768957 2 1 -0.000081509 -0.000000970 0.000030313 3 1 -0.000020582 0.000145347 -0.000134354 4 6 -0.000035482 0.000227092 -0.000213856 5 1 0.000242788 -0.000050299 0.000024029 6 1 0.000057906 0.000022541 0.000044192 7 6 0.000203427 -0.000064084 0.000179036 8 1 -0.000047001 -0.000041844 -0.000128710 9 1 -0.000261095 0.000121051 -0.000069800 10 6 0.000328924 -0.000422868 -0.000360457 11 1 -0.000165375 0.000172259 0.000020900 12 6 -0.000085672 0.000093964 0.000432552 13 1 0.000022102 -0.000032145 -0.000115972 14 1 0.000131170 -0.000026604 0.000049900 15 6 -0.001737894 0.000059336 -0.001497104 16 1 0.000078905 0.000065953 -0.000029627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768957 RMS 0.000488740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002092742 RMS 0.000280078 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 5 6 8 7 9 Trust test= 3.15D-01 RLast= 4.27D-02 DXMaxT set to 1.73D-01 Eigenvalues --- 0.00230 0.00231 0.00387 0.01710 0.02417 Eigenvalues --- 0.03171 0.03203 0.03590 0.04232 0.04332 Eigenvalues --- 0.05109 0.05363 0.05474 0.09066 0.09325 Eigenvalues --- 0.12557 0.12690 0.14251 0.15417 0.15781 Eigenvalues --- 0.16002 0.16015 0.16560 0.20213 0.21855 Eigenvalues --- 0.22350 0.22736 0.28038 0.28598 0.31190 Eigenvalues --- 0.35097 0.35239 0.35335 0.35535 0.36264 Eigenvalues --- 0.36607 0.36659 0.36782 0.36802 0.37205 Eigenvalues --- 0.62833 0.691331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.13648565D-06. Quartic linear search produced a step of -0.40681. Iteration 1 RMS(Cart)= 0.00266616 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00004 0.00002 -0.00006 -0.00004 2.03078 R2 2.02808 0.00009 0.00031 -0.00009 0.00023 2.02831 R3 2.49015 -0.00209 -0.00246 -0.00037 -0.00284 2.48732 R4 2.04984 0.00003 0.00003 0.00001 0.00005 2.04988 R5 2.05133 0.00001 0.00014 -0.00006 0.00008 2.05140 R6 2.93418 -0.00001 0.00013 -0.00001 0.00011 2.93429 R7 2.85047 0.00033 0.00081 0.00005 0.00086 2.85134 R8 2.05023 -0.00013 -0.00026 -0.00004 -0.00030 2.04993 R9 2.05113 0.00012 0.00042 -0.00012 0.00029 2.05142 R10 2.85037 0.00031 0.00094 0.00012 0.00106 2.85144 R11 2.03562 -0.00014 -0.00042 -0.00005 -0.00047 2.03515 R12 2.48676 0.00033 0.00026 0.00004 0.00030 2.48706 R13 2.03112 -0.00012 -0.00033 0.00005 -0.00028 2.03084 R14 2.02809 0.00012 0.00026 -0.00001 0.00025 2.02834 R15 2.03509 -0.00001 -0.00001 0.00001 0.00000 2.03509 A1 2.03137 -0.00011 -0.00163 0.00071 -0.00092 2.03045 A2 2.12582 0.00001 0.00057 -0.00042 0.00015 2.12597 A3 2.12599 0.00010 0.00107 -0.00030 0.00077 2.12676 A4 1.88013 0.00002 -0.00005 0.00000 -0.00006 1.88007 A5 1.91039 -0.00018 -0.00073 -0.00007 -0.00080 1.90959 A6 1.91753 0.00015 0.00128 0.00032 0.00160 1.91913 A7 1.89190 -0.00008 -0.00038 -0.00036 -0.00074 1.89116 A8 1.91920 -0.00003 0.00011 -0.00002 0.00009 1.91929 A9 1.94342 0.00010 -0.00024 0.00011 -0.00013 1.94329 A10 1.91017 -0.00006 -0.00049 -0.00007 -0.00057 1.90960 A11 1.89203 -0.00019 -0.00090 -0.00005 -0.00094 1.89108 A12 1.94327 0.00010 0.00077 -0.00036 0.00041 1.94368 A13 1.88040 0.00000 -0.00056 0.00023 -0.00033 1.88008 A14 1.91922 -0.00001 -0.00002 -0.00010 -0.00012 1.91911 A15 1.91747 0.00016 0.00114 0.00037 0.00151 1.91897 A16 2.01626 -0.00006 -0.00070 0.00035 -0.00034 2.01591 A17 2.18029 -0.00027 -0.00132 -0.00036 -0.00168 2.17861 A18 2.08651 0.00033 0.00203 0.00000 0.00203 2.08854 A19 2.12683 -0.00006 -0.00052 -0.00009 -0.00061 2.12622 A20 2.12621 0.00010 0.00063 0.00013 0.00076 2.12696 A21 2.03015 -0.00004 -0.00011 -0.00004 -0.00015 2.03000 A22 2.17799 0.00003 0.00023 0.00016 0.00039 2.17838 A23 2.08812 0.00001 0.00069 -0.00020 0.00049 2.08861 A24 2.01700 -0.00004 -0.00094 0.00000 -0.00094 2.01606 D1 0.01502 0.00011 -0.00111 0.00484 0.00373 0.01875 D2 -3.14051 -0.00002 -0.00277 0.00164 -0.00112 3.14155 D3 -3.13090 0.00019 0.00097 0.00382 0.00479 -3.12611 D4 -0.00325 0.00006 -0.00069 0.00062 -0.00007 -0.00332 D5 3.13822 0.00004 0.00151 0.00099 0.00250 3.14072 D6 1.09167 0.00019 0.00296 0.00078 0.00374 1.09541 D7 -1.01950 0.00005 0.00165 0.00058 0.00223 -1.01727 D8 -1.09870 -0.00007 0.00082 0.00075 0.00157 -1.09713 D9 3.13794 0.00007 0.00227 0.00054 0.00281 3.14075 D10 1.02676 -0.00007 0.00097 0.00034 0.00131 1.02807 D11 1.01464 -0.00010 0.00055 0.00056 0.00111 1.01575 D12 -1.03191 0.00005 0.00200 0.00035 0.00235 -1.02956 D13 3.14010 -0.00009 0.00070 0.00015 0.00085 3.14095 D14 -0.11915 0.00000 0.00119 -0.00023 0.00096 -0.11819 D15 3.03587 0.00013 0.00277 0.00285 0.00563 3.04150 D16 -2.18562 -0.00010 0.00041 -0.00041 0.00000 -2.18562 D17 0.96940 0.00002 0.00199 0.00267 0.00466 0.97407 D18 2.00027 -0.00005 0.00097 -0.00002 0.00095 2.00122 D19 -1.12789 0.00008 0.00256 0.00306 0.00562 -1.12227 D20 1.11120 0.00002 -0.00544 0.00802 0.00259 1.11379 D21 -2.01284 0.00000 -0.00636 0.00858 0.00222 -2.01062 D22 -3.05178 -0.00001 -0.00556 0.00762 0.00206 -3.04972 D23 0.10736 -0.00002 -0.00648 0.00818 0.00170 0.10906 D24 -0.98500 0.00008 -0.00556 0.00807 0.00251 -0.98250 D25 2.17414 0.00007 -0.00649 0.00863 0.00214 2.17628 D26 -0.01778 -0.00001 0.00104 -0.00117 -0.00013 -0.01791 D27 3.12627 0.00003 0.00140 -0.00063 0.00077 3.12704 D28 -3.14116 -0.00002 0.00011 -0.00060 -0.00048 3.14154 D29 0.00289 0.00002 0.00047 -0.00005 0.00042 0.00330 Item Value Threshold Converged? Maximum Force 0.002093 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.007645 0.001800 NO RMS Displacement 0.002667 0.001200 NO Predicted change in Energy=-6.523628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592511 0.603109 -1.067565 2 1 0 -2.373230 0.131268 -2.007853 3 1 0 -3.483554 1.200388 -1.030868 4 6 0 -0.537685 -0.352999 0.000251 5 1 0 -0.422628 -0.884745 -0.938203 6 1 0 -0.576997 -1.090914 0.795466 7 6 0 0.701026 0.553386 0.235050 8 1 0 0.585572 1.085819 1.173092 9 1 0 0.740758 1.290733 -0.560682 10 6 0 1.976388 -0.252789 0.254038 11 1 0 2.225266 -0.748712 -0.668977 12 6 0 2.761076 -0.393496 1.301214 13 1 0 2.546035 0.085468 2.238913 14 1 0 3.652511 -0.990261 1.265222 15 6 0 -1.812775 0.453528 -0.017754 16 1 0 -2.065484 0.942409 0.907935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074644 0.000000 3 H 1.073334 1.824921 0.000000 4 C 2.505331 2.763371 3.486311 0.000000 5 H 2.634167 2.445666 3.704813 1.084752 0.000000 6 H 3.225352 3.546657 4.127182 1.085556 1.752695 7 C 3.542127 3.828818 4.419488 1.552761 2.169641 8 H 3.918389 4.447931 4.629078 2.169668 3.058947 9 H 3.440994 3.624304 4.251359 2.156598 2.495735 10 C 4.832602 4.917604 5.794280 2.528836 2.752469 11 H 5.019689 4.869612 6.043227 2.870253 2.665020 12 C 5.938453 6.130774 6.853793 3.546261 3.923300 13 H 6.132324 6.498944 6.949134 3.835777 4.455147 14 H 6.854271 6.948409 7.809891 4.423120 4.633894 15 C 1.316232 2.092476 2.091819 1.508862 2.137921 16 H 2.072554 3.042117 2.415872 2.199123 3.073384 6 7 8 9 10 6 H 0.000000 7 C 2.156648 0.000000 8 H 2.496465 1.084775 0.000000 9 H 3.041029 1.085564 1.752725 0.000000 10 C 2.741418 1.508916 2.137966 2.138460 0.000000 11 H 3.180311 2.199098 3.073649 2.524843 1.076958 12 C 3.447449 2.505413 2.633933 3.222571 1.316096 13 H 3.636034 2.763778 2.445422 3.542516 2.092520 14 H 4.256706 3.486454 3.704687 4.124944 2.091828 15 C 2.138638 2.528453 2.751359 2.741571 3.864002 16 H 2.522428 2.873619 2.668140 3.186402 4.265302 11 12 13 14 15 11 H 0.000000 12 C 2.072419 0.000000 13 H 3.042133 1.074676 0.000000 14 H 2.415885 1.073350 1.824707 0.000000 15 C 4.263244 4.835001 4.922116 5.796542 0.000000 16 H 4.874123 5.023443 4.875648 6.046348 1.076924 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 -2.956733 -0.217156 -0.150486 2 1 0 -2.975464 -1.291508 -0.167150 3 1 0 -3.872776 0.279121 -0.408597 4 6 0 -0.545148 -0.174457 0.527098 5 1 0 -0.651254 -1.251997 0.592958 6 1 0 -0.212584 0.184639 1.496057 7 6 0 0.543958 0.173594 -0.523511 8 1 0 0.649453 1.251176 -0.590023 9 1 0 0.211712 -0.186299 -1.492293 10 6 0 1.870087 -0.452782 -0.168740 11 1 0 1.888324 -1.529581 -0.165871 12 6 0 2.958440 0.217940 0.143873 13 1 0 2.979186 1.292384 0.152091 14 1 0 3.874992 -0.277578 0.401700 15 6 0 -1.870766 0.452869 0.172328 16 1 0 -1.890621 1.529597 0.177753 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9332824 1.3631019 1.3457393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0815405164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692534711 A.U. after 9 cycles Convg = 0.7104D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132599 -0.000032143 0.000122008 2 1 -0.000044172 0.000004547 -0.000016325 3 1 -0.000023440 0.000011578 -0.000041078 4 6 -0.000047391 0.000018901 0.000001065 5 1 0.000023532 -0.000012116 0.000000477 6 1 0.000013166 -0.000005697 0.000004072 7 6 0.000093414 -0.000036888 0.000028958 8 1 -0.000006440 0.000018770 -0.000023556 9 1 -0.000041923 0.000010213 -0.000010858 10 6 -0.000011963 -0.000007965 -0.000069553 11 1 -0.000004308 0.000031884 -0.000014500 12 6 -0.000012434 0.000005450 0.000090566 13 1 0.000011404 -0.000006942 -0.000013905 14 1 0.000010986 -0.000017845 0.000004297 15 6 -0.000099819 0.000030409 -0.000080134 16 1 0.000006789 -0.000012156 0.000018469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132599 RMS 0.000043022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091846 RMS 0.000021476 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 5 6 8 7 9 10 Trust test= 1.08D+00 RLast= 1.51D-02 DXMaxT set to 1.73D-01 Eigenvalues --- 0.00229 0.00231 0.00282 0.01715 0.02455 Eigenvalues --- 0.03166 0.03215 0.03638 0.04238 0.04308 Eigenvalues --- 0.05170 0.05357 0.05457 0.09069 0.09551 Eigenvalues --- 0.12615 0.12716 0.14115 0.15458 0.15878 Eigenvalues --- 0.16004 0.16035 0.16609 0.20179 0.21824 Eigenvalues --- 0.22335 0.22729 0.28093 0.29248 0.31860 Eigenvalues --- 0.35139 0.35247 0.35367 0.35540 0.36345 Eigenvalues --- 0.36649 0.36675 0.36786 0.36878 0.37210 Eigenvalues --- 0.63630 0.699301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.43877788D-07. Quartic linear search produced a step of 0.08661. Iteration 1 RMS(Cart)= 0.00328005 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00000 0.00000 0.00000 -0.00001 2.03078 R2 2.02831 0.00002 0.00002 0.00001 0.00003 2.02833 R3 2.48732 -0.00009 -0.00025 0.00007 -0.00018 2.48714 R4 2.04988 0.00001 0.00000 0.00001 0.00001 2.04990 R5 2.05140 0.00001 0.00001 0.00000 0.00000 2.05140 R6 2.93429 0.00003 0.00001 0.00015 0.00016 2.93445 R7 2.85134 0.00002 0.00007 -0.00006 0.00002 2.85135 R8 2.04993 -0.00001 -0.00003 -0.00001 -0.00004 2.04989 R9 2.05142 0.00001 0.00003 -0.00005 -0.00002 2.05140 R10 2.85144 -0.00001 0.00009 -0.00006 0.00003 2.85147 R11 2.03515 0.00000 -0.00004 0.00000 -0.00004 2.03512 R12 2.48706 0.00007 0.00003 0.00007 0.00010 2.48716 R13 2.03084 -0.00002 -0.00002 0.00000 -0.00002 2.03082 R14 2.02834 0.00002 0.00002 0.00001 0.00004 2.02837 R15 2.03509 0.00001 0.00000 0.00003 0.00003 2.03512 A1 2.03045 -0.00006 -0.00008 -0.00001 -0.00009 2.03036 A2 2.12597 0.00003 0.00001 0.00004 0.00005 2.12602 A3 2.12676 0.00003 0.00007 -0.00003 0.00004 2.12679 A4 1.88007 0.00000 0.00000 -0.00007 -0.00008 1.88000 A5 1.90959 -0.00002 -0.00007 -0.00004 -0.00011 1.90947 A6 1.91913 0.00001 0.00014 0.00002 0.00016 1.91929 A7 1.89116 -0.00001 -0.00006 -0.00011 -0.00018 1.89098 A8 1.91929 0.00000 0.00001 0.00008 0.00009 1.91938 A9 1.94329 0.00002 -0.00001 0.00012 0.00010 1.94339 A10 1.90960 -0.00001 -0.00005 -0.00007 -0.00012 1.90949 A11 1.89108 -0.00002 -0.00008 -0.00001 -0.00009 1.89099 A12 1.94368 -0.00001 0.00004 -0.00022 -0.00018 1.94350 A13 1.88008 -0.00001 -0.00003 -0.00001 -0.00004 1.88004 A14 1.91911 0.00001 -0.00001 0.00009 0.00008 1.91919 A15 1.91897 0.00003 0.00013 0.00022 0.00035 1.91932 A16 2.01591 -0.00001 -0.00003 0.00010 0.00007 2.01598 A17 2.17861 -0.00002 -0.00015 -0.00015 -0.00030 2.17831 A18 2.08854 0.00003 0.00018 0.00004 0.00022 2.08876 A19 2.12622 0.00001 -0.00005 0.00004 -0.00001 2.12621 A20 2.12696 0.00000 0.00007 -0.00001 0.00005 2.12702 A21 2.03000 -0.00001 -0.00001 -0.00003 -0.00004 2.02996 A22 2.17838 -0.00001 0.00003 0.00001 0.00004 2.17842 A23 2.08861 0.00002 0.00004 0.00007 0.00011 2.08872 A24 2.01606 -0.00002 -0.00008 -0.00007 -0.00016 2.01591 D1 0.01875 0.00001 0.00032 0.00011 0.00043 0.01919 D2 3.14155 0.00001 -0.00010 0.00034 0.00024 -3.14140 D3 -3.12611 0.00001 0.00041 -0.00007 0.00035 -3.12577 D4 -0.00332 0.00001 -0.00001 0.00016 0.00015 -0.00316 D5 3.14072 0.00000 0.00022 0.00054 0.00076 3.14147 D6 1.09541 0.00003 0.00032 0.00060 0.00092 1.09633 D7 -1.01727 0.00001 0.00019 0.00046 0.00066 -1.01661 D8 -1.09713 -0.00002 0.00014 0.00037 0.00050 -1.09663 D9 3.14075 0.00001 0.00024 0.00042 0.00067 3.14141 D10 1.02807 -0.00001 0.00011 0.00029 0.00040 1.02847 D11 1.01575 -0.00001 0.00010 0.00047 0.00056 1.01631 D12 -1.02956 0.00001 0.00020 0.00052 0.00073 -1.02883 D13 3.14095 -0.00001 0.00007 0.00039 0.00046 3.14142 D14 -0.11819 0.00000 0.00008 -0.00006 0.00002 -0.11817 D15 3.04150 0.00000 0.00049 -0.00028 0.00021 3.04170 D16 -2.18562 0.00000 0.00000 -0.00004 -0.00004 -2.18566 D17 0.97407 0.00000 0.00040 -0.00026 0.00015 0.97422 D18 2.00122 0.00000 0.00008 -0.00003 0.00006 2.00128 D19 -1.12227 0.00000 0.00049 -0.00025 0.00024 -1.12203 D20 1.11379 0.00001 0.00022 0.00582 0.00605 1.11984 D21 -2.01062 0.00002 0.00019 0.00660 0.00679 -2.00382 D22 -3.04972 0.00001 0.00018 0.00565 0.00583 -3.04389 D23 0.10906 0.00002 0.00015 0.00643 0.00658 0.11564 D24 -0.98250 0.00002 0.00022 0.00583 0.00604 -0.97645 D25 2.17628 0.00003 0.00019 0.00660 0.00679 2.18307 D26 -0.01791 -0.00001 -0.00001 -0.00079 -0.00081 -0.01871 D27 3.12704 -0.00001 0.00007 -0.00100 -0.00094 3.12611 D28 3.14154 0.00000 -0.00004 0.00001 -0.00003 3.14151 D29 0.00330 0.00000 0.00004 -0.00020 -0.00016 0.00314 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011533 0.001800 NO RMS Displacement 0.003281 0.001200 NO Predicted change in Energy=-4.180271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592697 0.601544 -1.066934 2 1 0 -2.374070 0.128022 -2.006525 3 1 0 -3.483800 1.198787 -1.030745 4 6 0 -0.536875 -0.352072 0.001086 5 1 0 -0.421995 -0.885314 -0.936548 6 1 0 -0.575320 -1.088748 0.797493 7 6 0 0.701766 0.555088 0.233804 8 1 0 0.586843 1.088424 1.171374 9 1 0 0.740325 1.291650 -0.562697 10 6 0 1.977309 -0.250838 0.252610 11 1 0 2.228556 -0.743047 -0.671729 12 6 0 2.758929 -0.395936 1.301542 13 1 0 2.541284 0.079365 2.240489 14 1 0 3.650259 -0.992911 1.265868 15 6 0 -1.812306 0.453920 -0.017450 16 1 0 -2.064440 0.944258 0.907643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074640 0.000000 3 H 1.073348 1.824880 0.000000 4 C 2.505285 2.763381 3.486289 0.000000 5 H 2.634330 2.445873 3.704997 1.084758 0.000000 6 H 3.225365 3.546624 4.127290 1.085557 1.752652 7 C 3.542254 3.829129 4.419547 1.552845 2.169636 8 H 3.918743 4.448417 4.629432 2.169641 3.058877 9 H 3.440862 3.624655 4.250991 2.156597 2.495982 10 C 4.832463 4.917492 5.794146 2.528761 2.751966 11 H 5.020815 4.870791 6.044057 2.872829 2.667544 12 C 5.936711 6.129071 6.852326 3.543365 3.920053 13 H 6.129394 6.496168 6.946634 3.830943 4.450302 14 H 6.852645 6.946768 7.808507 4.420683 4.630925 15 C 1.316138 2.092417 2.091767 1.508870 2.138048 16 H 2.072549 3.042118 2.415930 2.199040 3.073434 6 7 8 9 10 6 H 0.000000 7 C 2.156592 0.000000 8 H 2.496094 1.084754 0.000000 9 H 3.040943 1.085553 1.752672 0.000000 10 C 2.741333 1.508934 2.138024 2.138720 0.000000 11 H 3.184312 2.199143 3.073521 2.523234 1.076938 12 C 3.442568 2.505281 2.634051 3.224608 1.316147 13 H 3.627664 2.763498 2.445618 3.545552 2.092550 14 H 4.252539 3.486412 3.704781 4.126813 2.091919 15 C 2.138711 2.528620 2.751692 2.741351 3.864039 16 H 2.522444 2.873571 2.668265 3.185794 4.265333 11 12 13 14 15 11 H 0.000000 12 C 2.072578 0.000000 13 H 3.042231 1.074663 0.000000 14 H 2.416186 1.073369 1.824688 0.000000 15 C 4.264900 4.833030 4.918569 5.794811 0.000000 16 H 4.875575 5.021570 4.872085 6.044728 1.076940 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 2.956452 0.218399 -0.147620 2 1 0 2.975147 1.292833 -0.157357 3 1 0 3.872787 -0.276090 -0.408171 4 6 0 0.544263 0.171100 0.527330 5 1 0 0.649874 1.248264 0.599885 6 1 0 0.210746 -0.193954 1.493734 7 6 0 -0.543925 -0.170789 -0.526371 8 1 0 -0.649459 -1.247950 -0.599021 9 1 0 -0.210502 0.194421 -1.492744 10 6 0 -1.870226 0.453814 -0.169053 11 1 0 -1.889832 1.530569 -0.165614 12 6 0 -2.956868 -0.218724 0.145817 13 1 0 -2.975994 -1.293190 0.153467 14 1 0 -3.873535 0.275249 0.406268 15 6 0 1.870384 -0.453743 0.170027 16 1 0 1.890285 -1.530498 0.168772 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9125239 1.3636479 1.3463874 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0911032035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692535234 A.U. after 13 cycles Convg = 0.5550D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038750 -0.000016586 0.000027994 2 1 -0.000029819 0.000012179 -0.000021827 3 1 -0.000022739 -0.000001412 -0.000033483 4 6 -0.000016081 -0.000020092 -0.000006915 5 1 0.000004078 -0.000005020 -0.000001491 6 1 0.000006213 -0.000002041 0.000001663 7 6 0.000045375 -0.000014296 0.000009912 8 1 -0.000005556 0.000014348 -0.000003581 9 1 -0.000012444 0.000004613 -0.000005793 10 6 -0.000018124 0.000003439 0.000002587 11 1 0.000001837 0.000011607 -0.000004591 12 6 -0.000013873 -0.000009502 0.000016440 13 1 0.000005460 0.000001493 -0.000008084 14 1 0.000005203 -0.000001580 -0.000003939 15 6 0.000012403 0.000028904 0.000028997 16 1 -0.000000685 -0.000006054 0.000002110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045375 RMS 0.000016078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050559 RMS 0.000010453 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 5 6 8 7 9 10 11 Trust test= 1.25D+00 RLast= 1.58D-02 DXMaxT set to 1.73D-01 Eigenvalues --- 0.00207 0.00231 0.00237 0.01725 0.02436 Eigenvalues --- 0.03162 0.03245 0.03648 0.04245 0.04341 Eigenvalues --- 0.05176 0.05358 0.05443 0.09054 0.09528 Eigenvalues --- 0.12633 0.12724 0.14037 0.15334 0.15862 Eigenvalues --- 0.16005 0.16047 0.16647 0.20399 0.21801 Eigenvalues --- 0.22345 0.22808 0.28066 0.29411 0.32103 Eigenvalues --- 0.35165 0.35245 0.35372 0.35547 0.36360 Eigenvalues --- 0.36611 0.36669 0.36784 0.36905 0.37221 Eigenvalues --- 0.63934 0.718891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.40405893D-08. Quartic linear search produced a step of 0.33472. Iteration 1 RMS(Cart)= 0.00123659 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00001 0.00000 0.00002 0.00002 2.03079 R2 2.02833 0.00002 0.00001 0.00004 0.00005 2.02838 R3 2.48714 0.00003 -0.00006 0.00007 0.00001 2.48716 R4 2.04990 0.00000 0.00000 0.00001 0.00001 2.04991 R5 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R6 2.93445 0.00001 0.00005 0.00003 0.00009 2.93454 R7 2.85135 0.00001 0.00001 0.00002 0.00002 2.85138 R8 2.04989 0.00000 -0.00001 0.00002 0.00001 2.04990 R9 2.05140 0.00001 -0.00001 0.00001 0.00000 2.05140 R10 2.85147 -0.00002 0.00001 -0.00008 -0.00007 2.85141 R11 2.03512 0.00000 -0.00001 0.00000 -0.00001 2.03511 R12 2.48716 0.00000 0.00003 -0.00003 0.00001 2.48716 R13 2.03082 -0.00001 -0.00001 -0.00001 -0.00002 2.03080 R14 2.02837 0.00001 0.00001 0.00000 0.00002 2.02839 R15 2.03512 0.00000 0.00001 -0.00001 0.00000 2.03512 A1 2.03036 -0.00005 -0.00003 -0.00028 -0.00031 2.03006 A2 2.12602 0.00003 0.00002 0.00015 0.00016 2.12619 A3 2.12679 0.00002 0.00001 0.00013 0.00014 2.12694 A4 1.88000 0.00000 -0.00003 0.00000 -0.00002 1.87997 A5 1.90947 0.00000 -0.00004 0.00003 -0.00001 1.90947 A6 1.91929 0.00000 0.00005 0.00001 0.00007 1.91936 A7 1.89098 0.00000 -0.00006 -0.00002 -0.00008 1.89090 A8 1.91938 0.00001 0.00003 0.00002 0.00005 1.91944 A9 1.94339 -0.00001 0.00003 -0.00004 -0.00001 1.94339 A10 1.90949 0.00000 -0.00004 0.00002 -0.00001 1.90947 A11 1.89099 0.00000 -0.00003 -0.00005 -0.00008 1.89092 A12 1.94350 -0.00001 -0.00006 -0.00007 -0.00013 1.94337 A13 1.88004 -0.00001 -0.00001 -0.00004 -0.00005 1.87998 A14 1.91919 0.00001 0.00003 0.00011 0.00014 1.91933 A15 1.91932 0.00001 0.00012 0.00001 0.00013 1.91946 A16 2.01598 -0.00001 0.00002 -0.00004 -0.00002 2.01596 A17 2.17831 0.00001 -0.00010 0.00010 0.00000 2.17831 A18 2.08876 0.00000 0.00007 -0.00006 0.00002 2.08877 A19 2.12621 0.00000 0.00000 0.00002 0.00001 2.12622 A20 2.12702 0.00000 0.00002 -0.00004 -0.00002 2.12699 A21 2.02996 0.00000 -0.00001 0.00002 0.00001 2.02997 A22 2.17842 -0.00001 0.00001 -0.00007 -0.00005 2.17836 A23 2.08872 0.00001 0.00004 0.00001 0.00004 2.08876 A24 2.01591 0.00000 -0.00005 0.00007 0.00001 2.01592 D1 0.01919 0.00000 0.00015 -0.00022 -0.00007 0.01911 D2 -3.14140 0.00000 0.00008 -0.00001 0.00007 -3.14132 D3 -3.12577 -0.00001 0.00012 -0.00023 -0.00011 -3.12588 D4 -0.00316 0.00000 0.00005 -0.00002 0.00003 -0.00313 D5 3.14147 0.00000 0.00025 -0.00011 0.00014 -3.14157 D6 1.09633 0.00000 0.00031 -0.00005 0.00025 1.09659 D7 -1.01661 0.00000 0.00022 0.00000 0.00022 -1.01639 D8 -1.09663 -0.00001 0.00017 -0.00011 0.00006 -1.09657 D9 3.14141 0.00000 0.00022 -0.00005 0.00017 3.14159 D10 1.02847 0.00000 0.00013 0.00001 0.00014 1.02861 D11 1.01631 0.00000 0.00019 -0.00012 0.00007 1.01638 D12 -1.02883 0.00000 0.00024 -0.00006 0.00018 -1.02865 D13 3.14142 0.00000 0.00016 -0.00001 0.00015 3.14156 D14 -0.11817 0.00000 0.00001 -0.00001 0.00000 -0.11817 D15 3.04170 0.00000 0.00007 -0.00021 -0.00014 3.04157 D16 -2.18566 0.00000 -0.00001 -0.00003 -0.00004 -2.18570 D17 0.97422 -0.00001 0.00005 -0.00023 -0.00018 0.97404 D18 2.00128 0.00000 0.00002 0.00001 0.00003 2.00131 D19 -1.12203 0.00000 0.00008 -0.00019 -0.00011 -1.12214 D20 1.11984 0.00000 0.00202 0.00044 0.00247 1.12230 D21 -2.00382 0.00000 0.00227 0.00027 0.00255 -2.00128 D22 -3.04389 0.00000 0.00195 0.00050 0.00246 -3.04143 D23 0.11564 0.00000 0.00220 0.00034 0.00254 0.11818 D24 -0.97645 0.00001 0.00202 0.00053 0.00256 -0.97389 D25 2.18307 0.00001 0.00227 0.00037 0.00264 2.18571 D26 -0.01871 -0.00001 -0.00027 -0.00012 -0.00039 -0.01910 D27 3.12611 0.00000 -0.00031 0.00025 -0.00007 3.12604 D28 3.14151 -0.00001 -0.00001 -0.00029 -0.00030 3.14121 D29 0.00314 0.00000 -0.00005 0.00007 0.00002 0.00316 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004451 0.001800 NO RMS Displacement 0.001237 0.001200 NO Predicted change in Energy=-6.216676D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592714 0.600965 -1.066721 2 1 0 -2.374311 0.126977 -2.006140 3 1 0 -3.483987 1.198019 -1.030875 4 6 0 -0.536570 -0.351726 0.001465 5 1 0 -0.421784 -0.885570 -0.935844 6 1 0 -0.574684 -1.087899 0.798353 7 6 0 0.702049 0.555745 0.233386 8 1 0 0.587278 1.089574 1.170701 9 1 0 0.740180 1.291920 -0.563496 10 6 0 1.977578 -0.250139 0.252168 11 1 0 2.229753 -0.740833 -0.672717 12 6 0 2.758110 -0.396972 1.301673 13 1 0 2.539663 0.077010 2.241088 14 1 0 3.649474 -0.993907 1.265918 15 6 0 -1.812105 0.454121 -0.017279 16 1 0 -2.064161 0.944906 0.907598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073372 1.824734 0.000000 4 C 2.505268 2.763498 3.486360 0.000000 5 H 2.634360 2.446047 3.705060 1.084765 0.000000 6 H 3.225400 3.546796 4.127414 1.085557 1.752642 7 C 3.542285 3.829269 4.419703 1.552890 2.169675 8 H 3.918819 4.448586 4.629676 2.169675 3.058910 9 H 3.440760 3.624688 4.250982 2.156582 2.496050 10 C 4.832330 4.917429 5.794140 2.528659 2.751742 11 H 5.021140 4.871192 6.044357 2.873756 2.668489 12 C 5.936032 6.128449 6.851901 3.542245 3.918792 13 H 6.128411 6.495273 6.945989 3.829221 4.448553 14 H 6.851987 6.946129 7.808077 4.419751 4.629754 15 C 1.316146 2.092526 2.091878 1.508883 2.138113 16 H 2.072582 3.042214 2.416123 2.199060 3.073487 6 7 8 9 10 6 H 0.000000 7 C 2.156572 0.000000 8 H 2.496034 1.084760 0.000000 9 H 3.040895 1.085555 1.752645 0.000000 10 C 2.741205 1.508899 2.138099 2.138787 0.000000 11 H 3.185808 2.199095 3.073484 2.522468 1.076933 12 C 3.440672 2.505253 2.634290 3.225408 1.316150 13 H 3.624590 2.763491 2.445981 3.546807 2.092551 14 H 4.250995 3.486382 3.704997 4.127439 2.091916 15 C 2.138760 2.528661 2.751751 2.741243 3.863972 16 H 2.522454 2.873661 2.668385 3.185728 4.265369 11 12 13 14 15 11 H 0.000000 12 C 2.072587 0.000000 13 H 3.042232 1.074653 0.000000 14 H 2.416187 1.073378 1.824692 0.000000 15 C 4.265458 4.832272 4.917349 5.794154 0.000000 16 H 4.876147 5.020979 4.870999 6.044254 1.076940 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 -2.956319 0.218920 0.146521 2 1 0 -2.975033 1.293382 0.153753 3 1 0 -3.872925 -0.274696 0.407872 4 6 0 -0.543909 0.169759 -0.527445 5 1 0 -0.649346 1.246765 -0.602653 6 1 0 -0.210007 -0.197650 -1.492823 7 6 0 0.543912 -0.169717 0.527481 8 1 0 0.649367 -1.246717 0.602678 9 1 0 0.210027 0.197691 1.492863 10 6 0 1.870229 0.454156 0.169095 11 1 0 1.890351 1.530896 0.165490 12 6 0 2.956280 -0.218970 -0.146570 13 1 0 2.974954 -1.293437 -0.153818 14 1 0 3.872980 0.274533 -0.407826 15 6 0 -1.870214 -0.454130 -0.169107 16 1 0 -1.890242 -1.530878 -0.165386 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9045371 1.3638638 1.3466442 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0944720495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692535297 A.U. after 13 cycles Convg = 0.3831D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005302 -0.000001647 0.000007356 2 1 -0.000005305 0.000002495 -0.000004956 3 1 -0.000004094 -0.000000982 -0.000007503 4 6 -0.000004569 -0.000009894 0.000000172 5 1 -0.000001234 0.000002997 0.000001372 6 1 -0.000000515 0.000000205 0.000000027 7 6 0.000006573 -0.000003518 -0.000000203 8 1 -0.000001224 -0.000000496 -0.000000178 9 1 0.000002207 -0.000000325 -0.000000949 10 6 -0.000000370 0.000012293 0.000002312 11 1 -0.000002449 -0.000002903 0.000000297 12 6 0.000007716 0.000006117 -0.000004675 13 1 -0.000002702 -0.000003027 0.000001661 14 1 -0.000003636 -0.000004122 0.000000815 15 6 0.000004679 0.000004677 0.000006989 16 1 -0.000000379 -0.000001871 -0.000002538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012293 RMS 0.000004221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010487 RMS 0.000002748 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 5 6 8 7 9 10 11 12 Trust test= 1.02D+00 RLast= 6.27D-03 DXMaxT set to 1.73D-01 Eigenvalues --- 0.00204 0.00231 0.00237 0.01746 0.02430 Eigenvalues --- 0.03165 0.03368 0.03646 0.04244 0.04361 Eigenvalues --- 0.05180 0.05363 0.05457 0.09055 0.09580 Eigenvalues --- 0.12617 0.12784 0.13795 0.14721 0.15778 Eigenvalues --- 0.16007 0.16055 0.16662 0.20237 0.21880 Eigenvalues --- 0.22372 0.22780 0.28016 0.29480 0.32159 Eigenvalues --- 0.35177 0.35245 0.35366 0.35584 0.36362 Eigenvalues --- 0.36559 0.36675 0.36782 0.36949 0.37224 Eigenvalues --- 0.64291 0.707031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.02598. Iteration 1 RMS(Cart)= 0.00008507 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R2 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R3 2.48716 0.00001 0.00000 0.00000 0.00000 2.48716 R4 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 2.93454 0.00001 0.00000 0.00003 0.00003 2.93456 R7 2.85138 0.00000 0.00000 0.00001 0.00001 2.85139 R8 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R9 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R10 2.85141 -0.00001 0.00000 -0.00002 -0.00002 2.85139 R11 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R12 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R13 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03512 0.00000 0.00000 -0.00001 -0.00001 2.03511 A1 2.03006 -0.00001 -0.00001 -0.00007 -0.00008 2.02998 A2 2.12619 0.00000 0.00000 0.00003 0.00003 2.12622 A3 2.12694 0.00001 0.00000 0.00004 0.00005 2.12698 A4 1.87997 0.00000 0.00000 0.00001 0.00001 1.87998 A5 1.90947 0.00000 0.00000 -0.00001 -0.00001 1.90945 A6 1.91936 0.00000 0.00000 -0.00001 -0.00001 1.91935 A7 1.89090 0.00000 0.00000 0.00001 0.00001 1.89091 A8 1.91944 0.00000 0.00000 0.00001 0.00001 1.91944 A9 1.94339 0.00000 0.00000 0.00000 0.00000 1.94338 A10 1.90947 0.00000 0.00000 -0.00001 -0.00001 1.90946 A11 1.89092 0.00000 0.00000 0.00000 0.00000 1.89091 A12 1.94337 0.00000 0.00000 0.00002 0.00001 1.94338 A13 1.87998 0.00000 0.00000 0.00000 0.00000 1.87998 A14 1.91933 0.00000 0.00000 0.00001 0.00002 1.91934 A15 1.91946 0.00000 0.00000 -0.00002 -0.00001 1.91944 A16 2.01596 0.00000 0.00000 -0.00002 -0.00002 2.01594 A17 2.17831 0.00001 0.00000 0.00003 0.00003 2.17834 A18 2.08877 0.00000 0.00000 -0.00001 -0.00001 2.08877 A19 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A20 2.12699 0.00000 0.00000 0.00000 -0.00001 2.12699 A21 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A22 2.17836 0.00000 0.00000 -0.00001 -0.00001 2.17835 A23 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A24 2.01592 0.00000 0.00000 0.00001 0.00001 2.01594 D1 0.01911 0.00000 0.00000 -0.00003 -0.00003 0.01908 D2 -3.14132 0.00000 0.00000 0.00000 0.00001 -3.14132 D3 -3.12588 0.00000 0.00000 -0.00003 -0.00003 -3.12591 D4 -0.00313 0.00000 0.00000 0.00000 0.00001 -0.00313 D5 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D6 1.09659 0.00000 0.00001 0.00001 0.00002 1.09660 D7 -1.01639 0.00000 0.00001 0.00002 0.00003 -1.01636 D8 -1.09657 0.00000 0.00000 0.00002 0.00002 -1.09655 D9 3.14159 0.00000 0.00000 0.00002 0.00003 -3.14157 D10 1.02861 0.00000 0.00000 0.00004 0.00004 1.02865 D11 1.01638 0.00000 0.00000 0.00003 0.00003 1.01641 D12 -1.02865 0.00000 0.00000 0.00004 0.00004 -1.02861 D13 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14157 D14 -0.11817 0.00000 0.00000 -0.00004 -0.00004 -0.11821 D15 3.04157 0.00000 0.00000 -0.00007 -0.00008 3.04149 D16 -2.18570 0.00000 0.00000 -0.00005 -0.00005 -2.18575 D17 0.97404 0.00000 0.00000 -0.00008 -0.00009 0.97395 D18 2.00131 0.00000 0.00000 -0.00007 -0.00007 2.00125 D19 -1.12214 0.00000 0.00000 -0.00010 -0.00010 -1.12224 D20 1.12230 0.00000 0.00006 -0.00007 -0.00001 1.12230 D21 -2.00128 0.00000 0.00007 0.00010 0.00016 -2.00111 D22 -3.04143 0.00000 0.00006 -0.00007 0.00000 -3.04144 D23 0.11818 0.00000 0.00007 0.00010 0.00017 0.11834 D24 -0.97389 0.00000 0.00007 -0.00007 0.00000 -0.97390 D25 2.18571 0.00000 0.00007 0.00010 0.00017 2.18588 D26 -0.01910 0.00000 -0.00001 0.00003 0.00002 -0.01908 D27 3.12604 -0.00001 0.00000 -0.00023 -0.00023 3.12581 D28 3.14121 0.00001 -0.00001 0.00020 0.00019 3.14140 D29 0.00316 0.00000 0.00000 -0.00005 -0.00005 0.00311 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-2.935371D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5529 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0848 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5089 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0769 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0747 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3136 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.8215 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8646 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.7144 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.4044 -DE/DX = 0.0 ! ! A6 A(5,4,15) 109.9713 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.3407 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.9756 -DE/DX = 0.0 ! ! A9 A(7,4,15) 111.3478 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.4047 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.3416 -DE/DX = 0.0 ! ! A12 A(4,7,10) 111.3467 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.7151 -DE/DX = 0.0 ! ! A14 A(8,7,10) 109.9693 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.9768 -DE/DX = 0.0 ! ! A16 A(7,10,11) 115.506 -DE/DX = 0.0 ! ! A17 A(7,10,12) 124.8081 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.6779 -DE/DX = 0.0 ! ! A19 A(10,12,13) 121.8234 -DE/DX = 0.0 ! ! A20 A(10,12,14) 121.8677 -DE/DX = 0.0 ! ! A21 A(13,12,14) 116.3086 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.811 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.6772 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.5038 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 1.0952 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.9846 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -179.0996 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.1794 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -179.9988 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 62.8298 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) -58.2347 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -62.8289 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -180.0003 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) 58.9352 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) 58.2342 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -58.9372 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) -180.0017 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -6.7705 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 174.269 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -125.2312 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 55.8082 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) 114.6668 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -64.2937 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) 64.3032 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) -114.6647 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) -174.2612 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) 6.7709 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) -55.8 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) 125.2321 -DE/DX = 0.0 ! ! D26 D(7,10,12,13) -1.0944 -DE/DX = 0.0 ! ! D27 D(7,10,12,14) 179.1089 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) 179.9778 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) 0.1811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592714 0.600965 -1.066721 2 1 0 -2.374311 0.126977 -2.006140 3 1 0 -3.483987 1.198019 -1.030875 4 6 0 -0.536570 -0.351726 0.001465 5 1 0 -0.421784 -0.885570 -0.935844 6 1 0 -0.574684 -1.087899 0.798353 7 6 0 0.702049 0.555745 0.233386 8 1 0 0.587278 1.089574 1.170701 9 1 0 0.740180 1.291920 -0.563496 10 6 0 1.977578 -0.250139 0.252168 11 1 0 2.229753 -0.740833 -0.672717 12 6 0 2.758110 -0.396972 1.301673 13 1 0 2.539663 0.077010 2.241088 14 1 0 3.649474 -0.993907 1.265918 15 6 0 -1.812105 0.454121 -0.017279 16 1 0 -2.064161 0.944906 0.907598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073372 1.824734 0.000000 4 C 2.505268 2.763498 3.486360 0.000000 5 H 2.634360 2.446047 3.705060 1.084765 0.000000 6 H 3.225400 3.546796 4.127414 1.085557 1.752642 7 C 3.542285 3.829269 4.419703 1.552890 2.169675 8 H 3.918819 4.448586 4.629676 2.169675 3.058910 9 H 3.440760 3.624688 4.250982 2.156582 2.496050 10 C 4.832330 4.917429 5.794140 2.528659 2.751742 11 H 5.021140 4.871192 6.044357 2.873756 2.668489 12 C 5.936032 6.128449 6.851901 3.542245 3.918792 13 H 6.128411 6.495273 6.945989 3.829221 4.448553 14 H 6.851987 6.946129 7.808077 4.419751 4.629754 15 C 1.316146 2.092526 2.091878 1.508883 2.138113 16 H 2.072582 3.042214 2.416123 2.199060 3.073487 6 7 8 9 10 6 H 0.000000 7 C 2.156572 0.000000 8 H 2.496034 1.084760 0.000000 9 H 3.040895 1.085555 1.752645 0.000000 10 C 2.741205 1.508899 2.138099 2.138787 0.000000 11 H 3.185808 2.199095 3.073484 2.522468 1.076933 12 C 3.440672 2.505253 2.634290 3.225408 1.316150 13 H 3.624590 2.763491 2.445981 3.546807 2.092551 14 H 4.250995 3.486382 3.704997 4.127439 2.091916 15 C 2.138760 2.528661 2.751751 2.741243 3.863972 16 H 2.522454 2.873661 2.668385 3.185728 4.265369 11 12 13 14 15 11 H 0.000000 12 C 2.072587 0.000000 13 H 3.042232 1.074653 0.000000 14 H 2.416187 1.073378 1.824692 0.000000 15 C 4.265458 4.832272 4.917349 5.794154 0.000000 16 H 4.876147 5.020979 4.870999 6.044254 1.076940 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 -2.956319 0.218920 0.146521 2 1 0 -2.975033 1.293382 0.153753 3 1 0 -3.872925 -0.274696 0.407872 4 6 0 -0.543909 0.169759 -0.527445 5 1 0 -0.649346 1.246765 -0.602653 6 1 0 -0.210007 -0.197650 -1.492823 7 6 0 0.543912 -0.169717 0.527481 8 1 0 0.649367 -1.246717 0.602678 9 1 0 0.210027 0.197691 1.492863 10 6 0 1.870229 0.454156 0.169095 11 1 0 1.890351 1.530896 0.165490 12 6 0 2.956280 -0.218970 -0.146570 13 1 0 2.974954 -1.293437 -0.153818 14 1 0 3.872980 0.274533 -0.407826 15 6 0 -1.870214 -0.454130 -0.169107 16 1 0 -1.890242 -1.530878 -0.165386 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9045371 1.3638638 1.3466442 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43784 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85536 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99996 1.01560 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10508 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27301 1.30308 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39598 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62116 1.66278 1.72140 Alpha virt. eigenvalues -- 1.76262 1.81098 1.98568 2.16364 2.22784 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195558 0.399803 0.396013 -0.080086 0.001784 0.000950 2 H 0.399803 0.469524 -0.021663 -0.001949 0.002262 0.000058 3 H 0.396013 -0.021663 0.466143 0.002628 0.000055 -0.000059 4 C -0.080086 -0.001949 0.002628 5.462938 0.391652 0.382650 5 H 0.001784 0.002262 0.000055 0.391652 0.499275 -0.022577 6 H 0.000950 0.000058 -0.000059 0.382650 -0.022577 0.500986 7 C 0.000761 0.000056 -0.000070 0.234603 -0.043500 -0.049128 8 H 0.000182 0.000003 0.000000 -0.043501 0.002813 -0.001045 9 H 0.000918 0.000062 -0.000010 -0.049127 -0.001045 0.003367 10 C -0.000055 -0.000001 0.000001 -0.082169 -0.000105 0.000961 11 H 0.000002 0.000000 0.000000 -0.000138 0.001403 0.000209 12 C 0.000000 0.000000 0.000000 0.000762 0.000182 0.000918 13 H 0.000000 0.000000 0.000000 0.000056 0.000003 0.000062 14 H 0.000000 0.000000 0.000000 -0.000070 0.000000 -0.000010 15 C 0.544567 -0.054808 -0.051145 0.273830 -0.049627 -0.045509 16 H -0.040983 0.002310 -0.002116 -0.040153 0.002211 -0.000553 7 8 9 10 11 12 1 C 0.000761 0.000182 0.000918 -0.000055 0.000002 0.000000 2 H 0.000056 0.000003 0.000062 -0.000001 0.000000 0.000000 3 H -0.000070 0.000000 -0.000010 0.000001 0.000000 0.000000 4 C 0.234603 -0.043501 -0.049127 -0.082169 -0.000138 0.000762 5 H -0.043500 0.002813 -0.001045 -0.000105 0.001403 0.000182 6 H -0.049128 -0.001045 0.003367 0.000961 0.000209 0.000918 7 C 5.462921 0.391653 0.382650 0.273840 -0.040147 -0.080092 8 H 0.391653 0.499273 -0.022576 -0.049630 0.002211 0.001784 9 H 0.382650 -0.022576 0.500980 -0.045504 -0.000553 0.000950 10 C 0.273840 -0.049630 -0.045504 5.268832 0.398238 0.544570 11 H -0.040147 0.002211 -0.000553 0.398238 0.459303 -0.040981 12 C -0.080092 0.001784 0.000950 0.544570 -0.040981 5.195552 13 H -0.001950 0.002262 0.000058 -0.054804 0.002310 0.399801 14 H 0.002628 0.000055 -0.000059 -0.051139 -0.002115 0.396009 15 C -0.082165 -0.000105 0.000961 0.004459 -0.000032 -0.000055 16 H -0.000138 0.001404 0.000209 -0.000032 0.000000 0.000002 13 14 15 16 1 C 0.000000 0.000000 0.544567 -0.040983 2 H 0.000000 0.000000 -0.054808 0.002310 3 H 0.000000 0.000000 -0.051145 -0.002116 4 C 0.000056 -0.000070 0.273830 -0.040153 5 H 0.000003 0.000000 -0.049627 0.002211 6 H 0.000062 -0.000010 -0.045509 -0.000553 7 C -0.001950 0.002628 -0.082165 -0.000138 8 H 0.002262 0.000055 -0.000105 0.001404 9 H 0.000058 -0.000059 0.000961 0.000209 10 C -0.054804 -0.051139 0.004459 -0.000032 11 H 0.002310 -0.002115 -0.000032 0.000000 12 C 0.399801 0.396009 -0.000055 0.000002 13 H 0.469532 -0.021669 -0.000001 0.000000 14 H -0.021669 0.466150 0.000001 0.000000 15 C -0.000001 0.000001 5.268836 0.398239 16 H 0.000000 0.000000 0.398239 0.459316 Mulliken atomic charges: 1 1 C -0.419415 2 H 0.204344 3 H 0.210223 4 C -0.451926 5 H 0.215213 6 H 0.228721 7 C -0.451922 8 H 0.215217 9 H 0.228719 10 C -0.207462 11 H 0.220291 12 C -0.419402 13 H 0.204341 14 H 0.210220 15 C -0.207446 16 H 0.220285 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 2 H 0.000000 3 H 0.000000 4 C -0.007992 5 H 0.000000 6 H 0.000000 7 C -0.007986 8 H 0.000000 9 H 0.000000 10 C 0.012829 11 H 0.000000 12 C -0.004842 13 H 0.000000 14 H 0.000000 15 C 0.012839 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1946 ZZ= -42.0927 XY= -0.0376 XZ= -1.6274 YZ= 0.2381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8677 ZZ= -3.0305 XY= -0.0376 XZ= -1.6274 YZ= 0.2381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= 0.0002 ZZZ= 0.0005 XYY= 0.0001 XXY= -0.0005 XXZ= 0.0015 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0003 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1317 YYYY= -93.2269 ZZZZ= -87.8262 XXXY= 3.9016 XXXZ= -36.2264 YYYX= -1.7139 YYYZ= 0.1251 ZZZX= -1.0239 ZZZY= 1.3289 XXYY= -183.2029 XXZZ= -217.8916 YYZZ= -33.4081 XXYZ= -1.2384 YYXZ= -0.6180 ZZXY= -0.2030 N-N= 2.130944720495D+02 E-N=-9.643638922050D+02 KE= 2.312828447625D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt hf/3-21g geom=connectivity||react anti_optimisationanti2||0,1|C,-2.5927138635, 0.6009648211,-1.0667205803|H,-2.3743105546,0.1269768478,-2.00613953|H, -3.4839873742,1.1980191712,-1.0308751151|C,-0.5365703075,-0.3517256194 ,0.0014654134|H,-0.4217837242,-0.8855703156,-0.9358435151|H,-0.5746841 718,-1.087899176,0.7983533141|C,0.7020487894,0.5557454046,0.2333862078 |H,0.5872776517,1.0895738958,1.1707013327|H,0.7401795,1.2919203969,-0. 5634962835|C,1.9775780718,-0.2501388244,0.2521681906|H,2.2297532111,-0 .7408325784,-0.6727171881|C,2.7581096348,-0.3969718661,1.3016730223|H, 2.5396627855,0.0770100092,2.2410883681|H,3.6494736216,-0.9939067354,1. 2659177025|C,-1.8121045941,0.4541214994,-0.0172792532|H,-2.064161236,0 .9449058192,0.9075981039||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6 925353|RMSD=3.831e-009|RMSF=4.221e-006|Thermal=0.|Dipole=0.0000652,0.0 000588,-0.0000106|PG=C01 [X(C6H10)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 15:05:53 2011.