Entering Link 1 = C:\G03W\l1.exe PID= 3336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2010 ****************************************** %chk=D:/ypl07M3/tutorial/transition state chair/Transition_state_chair_IRC_1st_o pt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------- # opt rhf/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=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=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; ---------------------------------- Transition_state_chair_IRC_1st_opt ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 1 B8 4 A7 6 D6 0 H 9 B9 1 A8 4 D7 0 H 9 B10 1 A9 4 D8 0 C 9 B11 1 A10 4 D9 0 H 12 B12 9 A11 1 D10 0 C 12 B13 9 A12 1 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.0732 B2 1.07376 B3 1.31632 B4 1.0763 B5 1.50772 B6 1.08381 B7 1.08455 B8 3.17519 B9 1.07319 B10 1.07376 B11 1.31633 B12 1.0763 B13 1.50772 B14 1.08381 B15 1.08455 A1 116.28635 A2 121.76405 A3 119.78986 A4 123.96212 A5 110.39894 A6 110.24186 A7 81.7329 A8 76.92029 A9 111.83424 A10 81.73311 A11 119.78992 A12 123.96209 A13 110.39896 A14 110.24181 D1 179.61583 D2 -178.98023 D3 -2.84394 D4 30.7184 D5 149.73851 D6 66.12181 D7 72.07718 D8 -174.55079 D9 -53.36471 D10 -110.01503 D11 66.1215 D12 30.71884 D13 149.73891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 estimate D2E/DX2 ! ! R2 R(1,3) 1.0738 estimate D2E/DX2 ! ! R3 R(1,4) 1.3163 estimate D2E/DX2 ! ! R4 R(4,5) 1.0763 estimate D2E/DX2 ! ! R5 R(4,6) 1.5077 estimate D2E/DX2 ! ! R6 R(6,7) 1.0838 estimate D2E/DX2 ! ! R7 R(6,8) 1.0845 estimate D2E/DX2 ! ! R8 R(6,14) 1.5642 estimate D2E/DX2 ! ! R9 R(9,10) 1.0732 estimate D2E/DX2 ! ! R10 R(9,11) 1.0738 estimate D2E/DX2 ! ! R11 R(9,12) 1.3163 estimate D2E/DX2 ! ! R12 R(12,13) 1.0763 estimate D2E/DX2 ! ! R13 R(12,14) 1.5077 estimate D2E/DX2 ! ! R14 R(14,15) 1.0838 estimate D2E/DX2 ! ! R15 R(14,16) 1.0845 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2864 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7641 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.9484 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7899 estimate D2E/DX2 ! ! A5 A(1,4,6) 123.9621 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.1436 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.3989 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.2419 estimate D2E/DX2 ! ! A9 A(4,6,14) 110.7706 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.8194 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.8308 estimate D2E/DX2 ! ! A12 A(8,6,14) 108.7046 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.2863 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.7642 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.9484 estimate D2E/DX2 ! ! A16 A(9,12,13) 119.7899 estimate D2E/DX2 ! ! A17 A(9,12,14) 123.9621 estimate D2E/DX2 ! ! A18 A(13,12,14) 116.1435 estimate D2E/DX2 ! ! A19 A(6,14,12) 110.7707 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.8308 estimate D2E/DX2 ! ! A21 A(6,14,16) 108.7047 estimate D2E/DX2 ! ! A22 A(12,14,15) 110.399 estimate D2E/DX2 ! ! A23 A(12,14,16) 110.2418 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.8194 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.9802 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -2.8439 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.6138 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 176.7501 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.7184 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 149.7385 estimate D2E/DX2 ! ! D7 D(1,4,6,14) -89.9023 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -153.0167 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -33.9966 estimate D2E/DX2 ! ! D10 D(5,4,6,14) 86.3626 estimate D2E/DX2 ! ! D11 D(4,6,14,12) 64.3543 estimate D2E/DX2 ! ! D12 D(4,6,14,15) -57.1934 estimate D2E/DX2 ! ! D13 D(4,6,14,16) -174.3752 estimate D2E/DX2 ! ! D14 D(7,6,14,12) -57.1934 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -178.7412 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 64.0771 estimate D2E/DX2 ! ! D17 D(8,6,14,12) -174.3752 estimate D2E/DX2 ! ! D18 D(8,6,14,15) 64.0771 estimate D2E/DX2 ! ! D19 D(8,6,14,16) -53.1047 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -178.9806 estimate D2E/DX2 ! ! D21 D(10,9,12,14) -2.8441 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.6137 estimate D2E/DX2 ! ! D23 D(11,9,12,14) 176.7502 estimate D2E/DX2 ! ! D24 D(9,12,14,6) -89.9019 estimate D2E/DX2 ! ! D25 D(9,12,14,15) 30.7188 estimate D2E/DX2 ! ! D26 D(9,12,14,16) 149.7389 estimate D2E/DX2 ! ! D27 D(13,12,14,6) 86.3633 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -153.016 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -33.9959 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.073201 3 1 0 0.962721 0.000000 -0.475521 4 6 0 -1.119145 -0.007504 -0.692943 5 1 0 -1.082034 -0.023880 -1.768475 6 6 0 -2.492312 -0.078758 -0.074432 7 1 0 -2.493908 0.399761 0.898014 8 1 0 -3.212677 0.437510 -0.699556 9 6 0 -0.962192 -2.939332 0.718553 10 1 0 -0.659720 -3.026797 -0.307413 11 1 0 -0.321181 -3.403105 1.444481 12 6 0 -2.054541 -2.292312 1.066196 13 1 0 -2.319251 -2.210130 2.106191 14 6 0 -2.948487 -1.565449 0.093699 15 1 0 -2.925480 -2.050160 -0.875405 16 1 0 -3.974082 -1.576818 0.446209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073201 0.000000 3 H 1.073756 1.823560 0.000000 4 C 1.316325 2.090886 2.093202 0.000000 5 H 2.073372 3.040804 2.419364 1.076297 0.000000 6 C 2.494666 2.744974 3.479127 1.507720 2.204921 7 H 2.680637 2.531813 3.740948 2.141725 3.046805 8 H 3.316939 3.695317 4.204230 2.140317 2.427984 9 C 3.175186 3.113079 3.710900 3.257694 3.833997 10 H 3.113075 3.391582 3.438324 3.078284 3.366090 11 H 3.710903 3.438332 4.112898 4.090896 4.724526 12 C 3.257699 3.078292 4.090899 3.031482 3.758579 13 H 3.834011 3.366106 4.724537 3.758586 4.617730 14 C 3.339609 3.479027 4.251140 2.528338 3.054140 15 H 3.678032 4.069232 4.413748 2.732870 2.881263 16 H 4.298696 4.321204 5.263836 3.451244 3.959847 6 7 8 9 10 6 C 0.000000 7 H 1.083805 0.000000 8 H 1.084545 1.752222 0.000000 9 C 3.339607 3.678030 4.298695 0.000000 10 H 3.479024 4.069226 4.321202 1.073195 0.000000 11 H 4.251139 4.413746 5.263835 1.073755 1.823554 12 C 2.528339 2.732871 3.451244 1.316326 2.090884 13 H 3.054147 2.881272 3.959851 2.073374 3.040801 14 C 1.564166 2.171547 2.170460 2.494667 2.744974 15 H 2.171547 3.055058 2.510360 2.680640 2.531818 16 H 2.170460 2.510360 2.439269 3.316941 3.695319 11 12 13 14 15 11 H 0.000000 12 C 2.093202 0.000000 13 H 2.419366 1.076297 0.000000 14 C 3.479127 1.507720 2.204921 0.000000 15 H 3.740949 2.141725 3.046804 1.083806 0.000000 16 H 4.204230 2.140317 2.427981 1.084545 1.752222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564393 -1.175159 0.270438 2 1 0 1.149081 -1.334352 1.247133 3 1 0 2.048212 -2.019219 -0.183913 4 6 0 1.477528 -0.011232 -0.338200 5 1 0 1.891086 0.108552 -1.324626 6 6 0 0.748716 1.181970 0.226000 7 1 0 0.787208 1.170701 1.309063 8 1 0 1.214376 2.100885 -0.113107 9 6 0 -1.564386 -1.175165 -0.270437 10 1 0 -1.149072 -1.334359 -1.247125 11 1 0 -2.048206 -2.019224 0.183913 12 6 0 -1.477530 -0.011235 0.338199 13 1 0 -1.891099 0.108553 1.324621 14 6 0 -0.748719 1.181968 -0.226000 15 1 0 -0.787211 1.170700 -1.309063 16 1 0 -1.214381 2.100883 0.113107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7630959 3.0990199 2.1296454 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 224.8948106150 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) = -231.686841229 A.U. after 11 cycles Convg = 0.4330D-08 -V/T = 2.0017 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 -- -11.16667 -11.16657 -11.16453 -11.16438 -11.15272 Alpha occ. eigenvalues -- -11.15243 -1.09868 -1.04136 -0.97367 -0.86527 Alpha occ. eigenvalues -- -0.75529 -0.74832 -0.65508 -0.63524 -0.60053 Alpha occ. eigenvalues -- -0.57636 -0.55609 -0.51590 -0.51183 -0.46662 Alpha occ. eigenvalues -- -0.46416 -0.36060 -0.34765 Alpha virt. eigenvalues -- 0.18840 0.19201 0.29185 0.29356 0.31061 Alpha virt. eigenvalues -- 0.33091 0.33171 0.35963 0.36529 0.37716 Alpha virt. eigenvalues -- 0.38556 0.38838 0.44421 0.50580 0.52714 Alpha virt. eigenvalues -- 0.58922 0.60195 0.86285 0.87187 0.92846 Alpha virt. eigenvalues -- 0.92874 0.96525 1.02620 1.04730 1.04879 Alpha virt. eigenvalues -- 1.07347 1.08976 1.11914 1.13188 1.18376 Alpha virt. eigenvalues -- 1.20082 1.22138 1.29764 1.31304 1.34741 Alpha virt. eigenvalues -- 1.34912 1.37335 1.39567 1.40737 1.45081 Alpha virt. eigenvalues -- 1.45432 1.55407 1.55727 1.62291 1.68396 Alpha virt. eigenvalues -- 1.75590 1.80447 1.97683 2.14033 2.35425 Alpha virt. eigenvalues -- 2.52355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191867 0.399664 0.395593 0.538588 -0.042218 -0.087066 2 H 0.399664 0.464065 -0.021844 -0.053579 0.002290 -0.002181 3 H 0.395593 -0.021844 0.471331 -0.050976 -0.002182 0.002572 4 C 0.538588 -0.053579 -0.050976 5.297465 0.401897 0.280017 5 H -0.042218 0.002290 -0.002182 0.401897 0.460233 -0.038634 6 C -0.087066 -0.002181 0.002572 0.280017 -0.038634 5.450503 7 H 0.000549 0.001876 0.000026 -0.047788 0.002105 0.391683 8 H 0.002578 0.000040 -0.000054 -0.043694 -0.001882 0.387660 9 C -0.003133 0.000745 0.000253 -0.002503 -0.000021 -0.000294 10 H 0.000745 0.000042 0.000027 0.000953 0.000069 -0.000042 11 H 0.000253 0.000027 -0.000003 0.000043 0.000000 -0.000059 12 C -0.002503 0.000953 0.000043 -0.008539 0.000076 -0.093664 13 H -0.000021 0.000069 0.000000 0.000076 0.000003 0.001011 14 C -0.000294 -0.000042 -0.000059 -0.093664 0.001011 0.242455 15 H 0.000323 0.000023 0.000000 -0.001699 0.000819 -0.042325 16 H -0.000044 0.000000 0.000001 0.003876 -0.000042 -0.041305 7 8 9 10 11 12 1 C 0.000549 0.002578 -0.003133 0.000745 0.000253 -0.002503 2 H 0.001876 0.000040 0.000745 0.000042 0.000027 0.000953 3 H 0.000026 -0.000054 0.000253 0.000027 -0.000003 0.000043 4 C -0.047788 -0.043694 -0.002503 0.000953 0.000043 -0.008539 5 H 0.002105 -0.001882 -0.000021 0.000069 0.000000 0.000076 6 C 0.391683 0.387660 -0.000294 -0.000042 -0.000059 -0.093664 7 H 0.496740 -0.023596 0.000323 0.000023 0.000000 -0.001699 8 H -0.023596 0.502229 -0.000044 0.000000 0.000001 0.003876 9 C 0.000323 -0.000044 5.191866 0.399664 0.395593 0.538589 10 H 0.000023 0.000000 0.399664 0.464064 -0.021844 -0.053579 11 H 0.000000 0.000001 0.395593 -0.021844 0.471331 -0.050976 12 C -0.001699 0.003876 0.538589 -0.053579 -0.050976 5.297464 13 H 0.000819 -0.000042 -0.042218 0.002290 -0.002182 0.401897 14 C -0.042325 -0.041305 -0.087066 -0.002181 0.002572 0.280017 15 H 0.002875 -0.001063 0.000549 0.001876 0.000026 -0.047788 16 H -0.001063 -0.001332 0.002578 0.000040 -0.000054 -0.043694 13 14 15 16 1 C -0.000021 -0.000294 0.000323 -0.000044 2 H 0.000069 -0.000042 0.000023 0.000000 3 H 0.000000 -0.000059 0.000000 0.000001 4 C 0.000076 -0.093664 -0.001699 0.003876 5 H 0.000003 0.001011 0.000819 -0.000042 6 C 0.001011 0.242455 -0.042325 -0.041305 7 H 0.000819 -0.042325 0.002875 -0.001063 8 H -0.000042 -0.041305 -0.001063 -0.001332 9 C -0.042218 -0.087066 0.000549 0.002578 10 H 0.002290 -0.002181 0.001876 0.000040 11 H -0.002182 0.002572 0.000026 -0.000054 12 C 0.401897 0.280017 -0.047788 -0.043694 13 H 0.460233 -0.038634 0.002105 -0.001882 14 C -0.038634 5.450504 0.391683 0.387660 15 H 0.002105 0.391683 0.496740 -0.023596 16 H -0.001882 0.387660 -0.023596 0.502229 Mulliken atomic charges: 1 1 C -0.394881 2 H 0.207853 3 H 0.205272 4 C -0.220473 5 H 0.216476 6 C -0.450329 7 H 0.219452 8 H 0.216630 9 C -0.394881 10 H 0.207854 11 H 0.205272 12 C -0.220473 13 H 0.216476 14 C -0.450329 15 H 0.219452 16 H 0.216630 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018244 2 H 0.000000 3 H 0.000000 4 C -0.003997 5 H 0.000000 6 C -0.014247 7 H 0.000000 8 H 0.000000 9 C 0.018245 10 H 0.000000 11 H 0.000000 12 C -0.003998 13 H 0.000000 14 C -0.014247 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 637.6106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2284 Z= 0.0000 Tot= 0.2284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3355 YY= -36.8267 ZZ= -37.2465 XY= 0.0000 XZ= -2.2228 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5326 YY= 1.9762 ZZ= 1.5564 XY= 0.0000 XZ= -2.2228 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -2.1390 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.8731 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.2846 YYZ= 0.0000 XYZ= -0.1915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -511.4533 YYYY= -303.1528 ZZZZ= -89.4910 XXXY= -0.0001 XXXZ= -18.1661 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -3.7832 ZZZY= 0.0000 XXYY= -119.8806 XXZZ= -91.4745 YYZZ= -67.9303 XXYZ= 0.0000 YYXZ= -2.9840 ZZXY= 0.0000 N-N= 2.248948106150D+02 E-N=-9.881836210916D+02 KE= 2.313002276041D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000694505 0.004065734 -0.001931360 2 1 0.000224722 0.000450568 -0.000351785 3 1 -0.000001241 0.000455995 -0.000258558 4 6 0.000321516 0.001335540 -0.000265865 5 1 -0.000133698 0.000030775 -0.000049545 6 6 0.000690242 -0.000565913 0.001290184 7 1 0.000176954 -0.000046541 0.000240520 8 1 -0.000072972 0.000208070 0.000148483 9 6 -0.002110615 -0.003655965 0.001715113 10 1 -0.000152332 -0.000471175 0.000358827 11 1 -0.000311590 -0.000365641 0.000210180 12 6 -0.000511735 -0.001281185 0.000235332 13 1 -0.000137303 0.000047813 0.000007033 14 6 0.001214510 0.000014977 -0.000992823 15 1 0.000234555 -0.000072416 -0.000176199 16 1 -0.000125519 -0.000150636 -0.000179538 ------------------------------------------------------------------- Cartesian Forces: Max 0.004065734 RMS 0.001040944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017333951 RMS 0.004140488 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 0.00664 0.00664 0.01724 0.01724 Eigenvalues --- 0.03196 0.03196 0.03196 0.03196 0.04276 Eigenvalues --- 0.04276 0.05480 0.05480 0.08988 0.08988 Eigenvalues --- 0.12611 0.12611 0.15979 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21948 0.21948 Eigenvalues --- 0.22005 0.22005 0.26481 0.31581 0.31581 Eigenvalues --- 0.35451 0.35451 0.35538 0.35538 0.36445 Eigenvalues --- 0.36446 0.36759 0.36759 0.36829 0.36829 Eigenvalues --- 0.62856 0.628561000.000001000.000001000.00000 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=-1.03574128D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.15419139 RMS(Int)= 0.00315608 Iteration 2 RMS(Cart)= 0.00628742 RMS(Int)= 0.00025238 Iteration 3 RMS(Cart)= 0.00001526 RMS(Int)= 0.00025223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02806 -0.00035 0.00000 -0.00051 -0.00051 2.02755 R2 2.02910 0.00011 0.00000 0.00016 0.00016 2.02927 R3 2.48749 -0.00053 0.00000 -0.00045 -0.00045 2.48704 R4 2.03391 0.00004 0.00000 0.00006 0.00006 2.03397 R5 2.84918 0.00248 0.00000 0.00416 0.00416 2.85333 R6 2.04810 0.00019 0.00000 0.00029 0.00029 2.04839 R7 2.04949 0.00006 0.00000 0.00009 0.00009 2.04959 R8 2.95585 0.00632 0.00000 0.01256 0.01256 2.96841 R9 2.02804 -0.00035 0.00000 -0.00050 -0.00050 2.02754 R10 2.02910 0.00011 0.00000 0.00016 0.00016 2.02927 R11 2.48750 -0.00053 0.00000 -0.00045 -0.00045 2.48704 R12 2.03391 0.00004 0.00000 0.00006 0.00006 2.03397 R13 2.84918 0.00248 0.00000 0.00416 0.00416 2.85333 R14 2.04810 0.00019 0.00000 0.00029 0.00029 2.04839 R15 2.04949 0.00006 0.00000 0.00009 0.00009 2.04959 A1 2.02958 0.00000 0.00000 0.00002 0.00001 2.02959 A2 2.12518 0.00046 0.00000 0.00151 0.00149 2.12668 A3 2.12840 -0.00046 0.00000 -0.00147 -0.00148 2.12692 A4 2.09073 -0.00252 0.00000 -0.00487 -0.00513 2.08559 A5 2.16355 0.00560 0.00000 0.01378 0.01351 2.17706 A6 2.02709 -0.00295 0.00000 -0.00651 -0.00678 2.02031 A7 1.92682 -0.00375 0.00000 0.00613 0.00533 1.93215 A8 1.92408 -0.00652 0.00000 -0.02652 -0.02612 1.89796 A9 1.93331 0.01733 0.00000 0.04466 0.04438 1.97769 A10 1.88180 0.00227 0.00000 -0.00611 -0.00615 1.87566 A11 1.89946 -0.00311 0.00000 0.00642 0.00569 1.90514 A12 1.89725 -0.00666 0.00000 -0.02608 -0.02570 1.87155 A13 2.02958 0.00000 0.00000 0.00002 0.00001 2.02959 A14 2.12519 0.00046 0.00000 0.00150 0.00149 2.12668 A15 2.12840 -0.00046 0.00000 -0.00147 -0.00148 2.12692 A16 2.09073 -0.00252 0.00000 -0.00487 -0.00514 2.08559 A17 2.16355 0.00560 0.00000 0.01378 0.01351 2.17706 A18 2.02709 -0.00295 0.00000 -0.00651 -0.00677 2.02031 A19 1.93331 0.01733 0.00000 0.04466 0.04438 1.97770 A20 1.89946 -0.00311 0.00000 0.00642 0.00569 1.90514 A21 1.89725 -0.00666 0.00000 -0.02608 -0.02570 1.87155 A22 1.92683 -0.00375 0.00000 0.00613 0.00533 1.93215 A23 1.92408 -0.00652 0.00000 -0.02652 -0.02612 1.89796 A24 1.88180 0.00227 0.00000 -0.00611 -0.00615 1.87566 D1 -3.12379 -0.00150 0.00000 -0.02695 -0.02696 3.13243 D2 -0.04964 0.00073 0.00000 0.01695 0.01695 -0.03268 D3 0.01071 -0.00072 0.00000 -0.01686 -0.01686 -0.00615 D4 3.08487 0.00151 0.00000 0.02704 0.02705 3.11192 D5 0.53614 0.00003 0.00000 -0.05769 -0.05755 0.47859 D6 2.61343 -0.00362 0.00000 -0.07812 -0.07802 2.53541 D7 -1.56909 -0.00497 0.00000 -0.09912 -0.09936 -1.66845 D8 -2.67065 0.00219 0.00000 -0.01523 -0.01510 -2.68574 D9 -0.59335 -0.00146 0.00000 -0.03566 -0.03556 -0.62892 D10 1.50731 -0.00281 0.00000 -0.05666 -0.05690 1.45041 D11 1.12319 0.00511 0.00000 0.09447 0.09492 1.21811 D12 -0.99821 0.00084 0.00000 0.05438 0.05446 -0.94375 D13 -3.04342 0.00357 0.00000 0.07264 0.07279 -2.97064 D14 -0.99821 0.00084 0.00000 0.05438 0.05446 -0.94375 D15 -3.11962 -0.00344 0.00000 0.01429 0.01400 -3.10562 D16 1.11836 -0.00071 0.00000 0.03255 0.03233 1.15068 D17 -3.04342 0.00357 0.00000 0.07264 0.07278 -2.97064 D18 1.11836 -0.00071 0.00000 0.03255 0.03233 1.15068 D19 -0.92685 0.00202 0.00000 0.05081 0.05065 -0.87620 D20 -3.12380 -0.00150 0.00000 -0.02695 -0.02695 3.13243 D21 -0.04964 0.00073 0.00000 0.01695 0.01695 -0.03269 D22 0.01071 -0.00072 0.00000 -0.01686 -0.01686 -0.00615 D23 3.08487 0.00151 0.00000 0.02704 0.02704 3.11192 D24 -1.56908 -0.00497 0.00000 -0.09912 -0.09936 -1.66844 D25 0.53614 0.00003 0.00000 -0.05769 -0.05755 0.47859 D26 2.61344 -0.00362 0.00000 -0.07812 -0.07802 2.53542 D27 1.50732 -0.00281 0.00000 -0.05667 -0.05691 1.45042 D28 -2.67063 0.00219 0.00000 -0.01524 -0.01510 -2.68573 D29 -0.59334 -0.00146 0.00000 -0.03566 -0.03556 -0.62891 Item Value Threshold Converged? Maximum Force 0.017334 0.000450 NO RMS Force 0.004140 0.000300 NO Maximum Displacement 0.525921 0.001800 NO RMS Displacement 0.153864 0.001200 NO Predicted change in Energy=-4.595755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043686 0.195303 -0.074356 2 1 0 0.091694 0.222213 0.997163 3 1 0 0.979440 0.278305 -0.594561 4 6 0 -1.098943 0.070828 -0.715437 5 1 0 -1.103959 0.056627 -1.791663 6 6 0 -2.445533 -0.087141 -0.050908 7 1 0 -2.445592 0.375026 0.929587 8 1 0 -3.192104 0.421889 -0.650795 9 6 0 -1.049925 -3.121898 0.786033 10 1 0 -0.723323 -3.257132 -0.226992 11 1 0 -0.486543 -3.638425 1.540313 12 6 0 -2.085506 -2.367532 1.087009 13 1 0 -2.385459 -2.265149 2.115617 14 6 0 -2.899823 -1.584667 0.085077 15 1 0 -2.864774 -2.056952 -0.889954 16 1 0 -3.935625 -1.578267 0.406666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072932 0.000000 3 H 1.073843 1.823410 0.000000 4 C 1.316085 2.091299 2.092208 0.000000 5 H 2.070135 3.038841 2.413036 1.076331 0.000000 6 C 2.505302 2.762549 3.487055 1.509920 2.202434 7 H 2.690113 2.542782 3.750097 2.147581 3.050665 8 H 3.294535 3.679534 4.174394 2.123381 2.407352 9 C 3.597232 3.539908 4.193537 3.528501 4.092732 10 H 3.539902 3.777387 3.941298 3.384522 3.684301 11 H 4.193539 3.941306 4.695484 4.384290 5.013648 12 C 3.528506 3.384532 4.384294 3.188687 3.889310 13 H 4.092744 3.684318 5.013659 3.889316 4.722258 14 C 3.443539 3.611910 4.356749 2.573841 3.072642 15 H 3.767890 4.182883 4.507623 2.770571 2.894955 16 H 4.383132 4.450810 5.348568 3.467765 3.940033 6 7 8 9 10 6 C 0.000000 7 H 1.083960 0.000000 8 H 1.084594 1.748452 0.000000 9 C 3.443536 3.767886 4.383131 0.000000 10 H 3.611905 4.182876 4.450807 1.072929 0.000000 11 H 4.356747 4.507620 5.348567 1.073843 1.823408 12 C 2.573842 2.770572 3.467765 1.316086 2.091299 13 H 3.072647 2.894962 3.940037 2.070136 3.038839 14 C 1.570814 2.181724 2.157129 2.505302 2.762549 15 H 2.181724 3.066099 2.511771 2.690115 2.542786 16 H 2.157129 2.511772 2.381527 3.294537 3.679537 11 12 13 14 15 11 H 0.000000 12 C 2.092208 0.000000 13 H 2.413036 1.076331 0.000000 14 C 3.487055 1.509920 2.202434 0.000000 15 H 3.750098 2.147581 3.050664 1.083960 0.000000 16 H 4.174394 2.123381 2.407350 1.084594 1.748452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780904 -1.147328 -0.251812 2 1 0 -1.421664 -1.344487 -1.243405 3 1 0 -2.337605 -1.936338 0.217960 4 6 0 -1.554618 -0.000919 0.353680 5 1 0 -1.940094 0.159586 1.345715 6 6 0 -0.750998 1.136386 -0.229921 7 1 0 -0.791421 1.117970 -1.312970 8 1 0 -1.186867 2.074466 0.096222 9 6 0 1.780899 -1.147333 0.251811 10 1 0 1.421653 -1.344495 1.243400 11 1 0 2.337600 -1.936343 -0.217961 12 6 0 1.554621 -0.000921 -0.353679 13 1 0 1.940105 0.159587 -1.345710 14 6 0 0.751001 1.136385 0.229921 15 1 0 0.791424 1.117970 1.312970 16 1 0 1.186872 2.074464 -0.096223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9950856 2.6517370 1.9477229 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 220.9927989710 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) = -231.689322356 A.U. after 12 cycles Convg = 0.8934D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114006 0.001632743 -0.000712466 2 1 0.000000065 -0.000600708 0.000693650 3 1 -0.000247129 0.000353806 -0.000070125 4 6 -0.000227918 -0.002804919 0.001233545 5 1 -0.000179819 -0.001357284 -0.000112657 6 6 -0.001487221 -0.002599877 0.000565464 7 1 0.001064140 -0.000921740 0.000521038 8 1 -0.001004738 0.001001775 0.000680849 9 6 -0.000962545 -0.001387099 0.000582090 10 1 0.000509645 0.000453384 -0.000615891 11 1 -0.000403268 -0.000165807 -0.000031297 12 6 0.001628809 0.002399454 -0.001015214 13 1 0.000532111 0.001255533 0.000167623 14 6 0.000319044 0.002937633 -0.000747834 15 1 0.001484696 0.000184678 -0.000123026 16 1 -0.001139879 -0.000381572 -0.001015749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002937633 RMS 0.001110028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005860780 RMS 0.001157703 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= 5.40D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00256 0.00664 0.00742 0.01719 0.01817 Eigenvalues --- 0.03188 0.03196 0.03196 0.03206 0.03994 Eigenvalues --- 0.04705 0.05447 0.05771 0.09383 0.09410 Eigenvalues --- 0.12884 0.12893 0.15985 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.21852 0.21995 Eigenvalues --- 0.22001 0.25215 0.31178 0.31581 0.35300 Eigenvalues --- 0.35451 0.35538 0.35538 0.36436 0.36446 Eigenvalues --- 0.36589 0.36759 0.36765 0.36829 0.39074 Eigenvalues --- 0.62856 0.628591000.000001000.000001000.00000 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=-1.34164743D-03. Quartic linear search produced a step of -0.00456. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.04133645 RMS(Int)= 0.00059310 Iteration 2 RMS(Cart)= 0.00118268 RMS(Int)= 0.00002690 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00002690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02755 0.00068 0.00000 0.00144 0.00145 2.02899 R2 2.02927 -0.00015 0.00000 -0.00033 -0.00033 2.02894 R3 2.48704 -0.00003 0.00000 -0.00001 -0.00001 2.48703 R4 2.03397 0.00013 0.00000 0.00028 0.00027 2.03425 R5 2.85333 -0.00123 -0.00002 -0.00320 -0.00321 2.85012 R6 2.04839 0.00008 0.00000 0.00016 0.00015 2.04854 R7 2.04959 0.00079 0.00000 0.00170 0.00170 2.05129 R8 2.96841 -0.00586 -0.00006 -0.01766 -0.01771 2.95070 R9 2.02754 0.00068 0.00000 0.00145 0.00145 2.02899 R10 2.02927 -0.00015 0.00000 -0.00033 -0.00033 2.02894 R11 2.48704 -0.00003 0.00000 -0.00001 -0.00001 2.48703 R12 2.03397 0.00013 0.00000 0.00027 0.00027 2.03425 R13 2.85333 -0.00123 -0.00002 -0.00320 -0.00321 2.85012 R14 2.04839 0.00008 0.00000 0.00016 0.00015 2.04854 R15 2.04959 0.00079 0.00000 0.00170 0.00170 2.05129 A1 2.02959 0.00017 0.00000 0.00081 0.00080 2.03039 A2 2.12668 -0.00001 -0.00001 -0.00014 -0.00015 2.12653 A3 2.12692 -0.00015 0.00001 -0.00066 -0.00065 2.12626 A4 2.08559 0.00010 0.00002 0.00113 0.00114 2.08674 A5 2.17706 0.00048 -0.00006 0.00110 0.00103 2.17809 A6 2.02031 -0.00058 0.00003 -0.00209 -0.00207 2.01824 A7 1.93215 0.00082 -0.00002 -0.00157 -0.00168 1.93047 A8 1.89796 0.00157 0.00012 0.01037 0.01053 1.90849 A9 1.97769 -0.00375 -0.00020 -0.01652 -0.01675 1.96094 A10 1.87566 -0.00043 0.00003 0.00328 0.00329 1.87895 A11 1.90514 0.00105 -0.00003 -0.00001 -0.00012 1.90503 A12 1.87155 0.00089 0.00012 0.00573 0.00590 1.87745 A13 2.02959 0.00017 0.00000 0.00081 0.00080 2.03039 A14 2.12668 -0.00002 -0.00001 -0.00014 -0.00015 2.12653 A15 2.12692 -0.00015 0.00001 -0.00066 -0.00065 2.12626 A16 2.08559 0.00010 0.00002 0.00113 0.00114 2.08674 A17 2.17706 0.00048 -0.00006 0.00110 0.00103 2.17809 A18 2.02031 -0.00058 0.00003 -0.00209 -0.00207 2.01824 A19 1.97770 -0.00375 -0.00020 -0.01652 -0.01675 1.96094 A20 1.90514 0.00105 -0.00003 -0.00001 -0.00012 1.90503 A21 1.87155 0.00089 0.00012 0.00573 0.00590 1.87745 A22 1.93215 0.00082 -0.00002 -0.00157 -0.00168 1.93047 A23 1.89796 0.00157 0.00012 0.01037 0.01053 1.90849 A24 1.87566 -0.00043 0.00003 0.00328 0.00329 1.87895 D1 3.13243 0.00043 0.00012 0.00888 0.00900 3.14143 D2 -0.03268 0.00063 -0.00008 0.01601 0.01594 -0.01675 D3 -0.00615 0.00023 0.00008 0.00381 0.00389 -0.00226 D4 3.11192 0.00042 -0.00012 0.01095 0.01083 3.12275 D5 0.47859 -0.00133 0.00026 -0.07709 -0.07681 0.40178 D6 2.53541 -0.00042 0.00036 -0.06771 -0.06733 2.46808 D7 -1.66845 -0.00059 0.00045 -0.06381 -0.06339 -1.73184 D8 -2.68574 -0.00113 0.00007 -0.07015 -0.07007 -2.75581 D9 -0.62892 -0.00022 0.00016 -0.06078 -0.06060 -0.68951 D10 1.45041 -0.00039 0.00026 -0.05688 -0.05666 1.39375 D11 1.21811 -0.00044 -0.00043 0.04813 0.04773 1.26585 D12 -0.94375 0.00036 -0.00025 0.06186 0.06162 -0.88213 D13 -2.97064 -0.00016 -0.00033 0.05491 0.05460 -2.91604 D14 -0.94375 0.00036 -0.00025 0.06186 0.06162 -0.88213 D15 -3.10562 0.00115 -0.00006 0.07560 0.07551 -3.03011 D16 1.15068 0.00063 -0.00015 0.06865 0.06848 1.21917 D17 -2.97064 -0.00016 -0.00033 0.05491 0.05459 -2.91604 D18 1.15068 0.00063 -0.00015 0.06865 0.06848 1.21916 D19 -0.87620 0.00012 -0.00023 0.06170 0.06146 -0.81474 D20 3.13243 0.00043 0.00012 0.00888 0.00900 3.14143 D21 -0.03269 0.00063 -0.00008 0.01601 0.01594 -0.01675 D22 -0.00615 0.00023 0.00008 0.00381 0.00389 -0.00226 D23 3.11192 0.00042 -0.00012 0.01095 0.01083 3.12274 D24 -1.66844 -0.00059 0.00045 -0.06381 -0.06339 -1.73184 D25 0.47859 -0.00133 0.00026 -0.07709 -0.07681 0.40179 D26 2.53542 -0.00042 0.00036 -0.06771 -0.06733 2.46809 D27 1.45042 -0.00039 0.00026 -0.05688 -0.05666 1.39376 D28 -2.68573 -0.00113 0.00007 -0.07016 -0.07007 -2.75580 D29 -0.62891 -0.00022 0.00016 -0.06078 -0.06060 -0.68951 Item Value Threshold Converged? Maximum Force 0.005861 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.109241 0.001800 NO RMS Displacement 0.041925 0.001200 NO Predicted change in Energy=-7.097033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042584 0.227709 -0.088164 2 1 0 0.103488 0.275910 0.982721 3 1 0 0.969514 0.317720 -0.622447 4 6 0 -1.104910 0.064905 -0.711716 5 1 0 -1.123499 0.021811 -1.787169 6 6 0 -2.440683 -0.091830 -0.029171 7 1 0 -2.412663 0.335176 0.966834 8 1 0 -3.198333 0.441402 -0.594796 9 6 0 -1.071620 -3.147712 0.796281 10 1 0 -0.745929 -3.307703 -0.214240 11 1 0 -0.522967 -3.664436 1.560963 12 6 0 -2.086170 -2.359692 1.082253 13 1 0 -2.381749 -2.225753 2.108652 14 6 0 -2.887345 -1.584989 0.066046 15 1 0 -2.806966 -2.043342 -0.913034 16 1 0 -3.935042 -1.596148 0.349785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073697 0.000000 3 H 1.073667 1.824367 0.000000 4 C 1.316080 2.091857 2.091679 0.000000 5 H 2.070933 3.040124 2.413471 1.076476 0.000000 6 C 2.504436 2.762601 3.485564 1.508218 2.199646 7 H 2.674473 2.516898 3.737010 2.144946 3.056906 8 H 3.287230 3.663054 4.169773 2.130220 2.429556 9 C 3.662944 3.624476 4.264767 3.549094 4.089349 10 H 3.624470 3.872532 4.031510 3.427949 3.701665 11 H 4.264769 4.031518 4.780413 4.405872 5.015878 12 C 3.549100 3.427959 4.405876 3.171729 3.851217 13 H 4.089360 3.701681 5.015888 3.851222 4.670349 14 C 3.448788 3.639824 4.355421 2.550321 3.021153 15 H 3.736043 4.176549 4.463279 2.717026 2.804109 16 H 4.397700 4.496102 5.353765 3.448989 3.884474 6 7 8 9 10 6 C 0.000000 7 H 1.084041 0.000000 8 H 1.085496 1.751357 0.000000 9 C 3.448785 3.736039 4.397698 0.000000 10 H 3.639818 4.176542 4.496098 1.073697 0.000000 11 H 4.355418 4.463276 5.353763 1.073667 1.824367 12 C 2.550321 2.717026 3.448990 1.316080 2.091857 13 H 3.021157 2.804115 3.884477 2.070933 3.040123 14 C 1.561441 2.173425 2.153994 2.504436 2.762601 15 H 2.173425 3.057242 2.535429 2.674475 2.516901 16 H 2.153994 2.535429 2.363596 3.287232 3.663057 11 12 13 14 15 11 H 0.000000 12 C 2.091679 0.000000 13 H 2.413471 1.076476 0.000000 14 C 3.485564 1.508218 2.199647 0.000000 15 H 3.737011 2.144947 3.056905 1.084041 0.000000 16 H 4.169774 2.130220 2.429555 1.085496 1.751357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.815516 -1.136714 -0.241252 2 1 0 -1.485133 -1.340181 -1.242389 3 1 0 -2.377952 -1.913327 0.241758 4 6 0 -1.544063 0.001187 0.361708 5 1 0 -1.893749 0.166535 1.366288 6 6 0 -0.741805 1.125881 -0.243409 7 1 0 -0.760914 1.068830 -1.325779 8 1 0 -1.180976 2.076053 0.044002 9 6 0 1.815510 -1.136720 0.241252 10 1 0 1.485120 -1.340188 1.242385 11 1 0 2.377945 -1.913333 -0.241759 12 6 0 1.544066 0.001185 -0.361706 13 1 0 1.893758 0.166534 -1.366284 14 6 0 0.741808 1.125881 0.243409 15 1 0 0.760917 1.068830 1.325779 16 1 0 1.180981 2.076051 -0.044003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551639 2.6174627 1.9432840 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 221.1240393229 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) = -231.690149853 A.U. after 11 cycles Convg = 0.3186D-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 -0.000114385 0.000822708 -0.000495143 2 1 -0.000054445 -0.000021879 0.000167911 3 1 -0.000060507 -0.000065184 0.000008899 4 6 0.000143241 -0.000038886 0.000750221 5 1 -0.000088648 -0.001071575 -0.000098129 6 6 -0.001073151 -0.000985744 0.000343143 7 1 0.000571435 -0.000211635 0.000171687 8 1 0.000387698 0.001239492 0.000384687 9 6 -0.000661354 -0.000598277 0.000374608 10 1 0.000015031 0.000033247 -0.000174524 11 1 -0.000012143 0.000086158 -0.000020258 12 6 0.000347192 -0.000102957 -0.000673796 13 1 0.000460332 0.000964112 0.000156175 14 6 -0.000252748 0.001369121 -0.000550143 15 1 0.000618907 -0.000132584 0.000014185 16 1 -0.000226454 -0.001286118 -0.000359524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369121 RMS 0.000547813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001195686 RMS 0.000425527 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= 1.17D+00 RLast= 2.99D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00305 0.00319 0.00664 0.01721 0.01957 Eigenvalues --- 0.03196 0.03196 0.03203 0.03340 0.04104 Eigenvalues --- 0.04778 0.05463 0.05822 0.09228 0.09828 Eigenvalues --- 0.12785 0.13012 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.21675 0.21980 Eigenvalues --- 0.22000 0.26688 0.31216 0.31581 0.35321 Eigenvalues --- 0.35451 0.35536 0.35538 0.36444 0.36446 Eigenvalues --- 0.36632 0.36759 0.36765 0.36829 0.40253 Eigenvalues --- 0.62856 0.628831000.000001000.000001000.00000 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=-7.39227165D-04. Quartic linear search produced a step of 1.03712. Iteration 1 RMS(Cart)= 0.11083963 RMS(Int)= 0.00489835 Iteration 2 RMS(Cart)= 0.00673992 RMS(Int)= 0.00008736 Iteration 3 RMS(Cart)= 0.00001600 RMS(Int)= 0.00008619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02899 0.00016 0.00150 0.00014 0.00164 2.03063 R2 2.02894 -0.00006 -0.00034 -0.00017 -0.00051 2.02842 R3 2.48703 -0.00026 -0.00001 -0.00082 -0.00083 2.48620 R4 2.03425 0.00014 0.00028 0.00064 0.00093 2.03517 R5 2.85012 -0.00034 -0.00333 -0.00059 -0.00393 2.84619 R6 2.04854 0.00009 0.00016 0.00042 0.00058 2.04912 R7 2.05129 0.00014 0.00177 -0.00013 0.00164 2.05293 R8 2.95070 -0.00048 -0.01837 0.00553 -0.01284 2.93785 R9 2.02899 0.00016 0.00150 0.00014 0.00164 2.03063 R10 2.02894 -0.00006 -0.00034 -0.00017 -0.00051 2.02842 R11 2.48703 -0.00026 -0.00001 -0.00082 -0.00083 2.48620 R12 2.03425 0.00014 0.00028 0.00064 0.00093 2.03517 R13 2.85012 -0.00034 -0.00333 -0.00059 -0.00393 2.84619 R14 2.04854 0.00009 0.00016 0.00042 0.00058 2.04912 R15 2.05129 0.00014 0.00177 -0.00013 0.00164 2.05293 A1 2.03039 0.00006 0.00083 0.00037 0.00120 2.03159 A2 2.12653 -0.00007 -0.00015 -0.00086 -0.00103 2.12550 A3 2.12626 0.00001 -0.00068 0.00049 -0.00020 2.12606 A4 2.08674 0.00001 0.00119 0.00041 0.00157 2.08831 A5 2.17809 0.00044 0.00107 0.00304 0.00409 2.18218 A6 2.01824 -0.00045 -0.00214 -0.00369 -0.00585 2.01239 A7 1.93047 0.00009 -0.00174 -0.00550 -0.00739 1.92308 A8 1.90849 -0.00007 0.01092 -0.00846 0.00264 1.91113 A9 1.96094 -0.00120 -0.01737 -0.00361 -0.02102 1.93992 A10 1.87895 -0.00031 0.00342 -0.00296 0.00032 1.87927 A11 1.90503 0.00057 -0.00012 0.00608 0.00564 1.91067 A12 1.87745 0.00097 0.00612 0.01500 0.02115 1.89860 A13 2.03039 0.00006 0.00083 0.00037 0.00120 2.03159 A14 2.12653 -0.00007 -0.00015 -0.00086 -0.00103 2.12550 A15 2.12626 0.00001 -0.00068 0.00049 -0.00020 2.12606 A16 2.08674 0.00001 0.00119 0.00041 0.00157 2.08831 A17 2.17809 0.00044 0.00107 0.00304 0.00409 2.18218 A18 2.01824 -0.00045 -0.00214 -0.00369 -0.00585 2.01239 A19 1.96094 -0.00120 -0.01737 -0.00361 -0.02102 1.93992 A20 1.90503 0.00057 -0.00012 0.00608 0.00564 1.91067 A21 1.87745 0.00097 0.00612 0.01500 0.02115 1.89860 A22 1.93047 0.00009 -0.00174 -0.00550 -0.00739 1.92308 A23 1.90849 -0.00007 0.01092 -0.00846 0.00264 1.91113 A24 1.87895 -0.00031 0.00342 -0.00296 0.00032 1.87927 D1 3.14143 0.00007 0.00933 0.00330 0.01264 -3.12912 D2 -0.01675 -0.00003 0.01653 -0.01502 0.00150 -0.01524 D3 -0.00226 0.00000 0.00403 0.00149 0.00553 0.00327 D4 3.12275 -0.00010 0.01123 -0.01682 -0.00560 3.11714 D5 0.40178 -0.00042 -0.07966 -0.08365 -0.16322 0.23856 D6 2.46808 -0.00079 -0.06983 -0.09582 -0.16565 2.30243 D7 -1.73184 -0.00038 -0.06575 -0.08497 -0.15081 -1.88266 D8 -2.75581 -0.00051 -0.07267 -0.10129 -0.17386 -2.92967 D9 -0.68951 -0.00088 -0.06285 -0.11345 -0.17629 -0.86581 D10 1.39375 -0.00047 -0.05876 -0.10260 -0.16145 1.23230 D11 1.26585 0.00001 0.04951 -0.03163 0.01799 1.28383 D12 -0.88213 0.00030 0.06391 -0.02649 0.03751 -0.84462 D13 -2.91604 -0.00016 0.05662 -0.03439 0.02220 -2.89384 D14 -0.88213 0.00030 0.06391 -0.02649 0.03751 -0.84462 D15 -3.03011 0.00059 0.07831 -0.02134 0.05704 -2.97308 D16 1.21917 0.00013 0.07102 -0.02924 0.04172 1.26089 D17 -2.91604 -0.00016 0.05662 -0.03439 0.02220 -2.89384 D18 1.21916 0.00013 0.07102 -0.02924 0.04172 1.26089 D19 -0.81474 -0.00033 0.06374 -0.03715 0.02641 -0.78833 D20 3.14143 0.00007 0.00933 0.00329 0.01264 -3.12912 D21 -0.01675 -0.00003 0.01653 -0.01502 0.00150 -0.01524 D22 -0.00226 0.00000 0.00403 0.00149 0.00553 0.00327 D23 3.12274 -0.00010 0.01123 -0.01682 -0.00560 3.11714 D24 -1.73184 -0.00038 -0.06575 -0.08497 -0.15082 -1.88265 D25 0.40179 -0.00042 -0.07966 -0.08365 -0.16322 0.23857 D26 2.46809 -0.00079 -0.06983 -0.09582 -0.16566 2.30243 D27 1.39376 -0.00047 -0.05876 -0.10261 -0.16146 1.23230 D28 -2.75580 -0.00051 -0.07267 -0.10129 -0.17386 -2.92967 D29 -0.68951 -0.00088 -0.06285 -0.11345 -0.17630 -0.86580 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.458765 0.001800 NO RMS Displacement 0.110313 0.001200 NO Predicted change in Energy=-7.738358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034718 0.346300 -0.081527 2 1 0 0.080033 0.518679 0.978152 3 1 0 0.962180 0.418879 -0.616995 4 6 0 -1.095120 0.052136 -0.688030 5 1 0 -1.099119 -0.125314 -1.750269 6 6 0 -2.429295 -0.097584 -0.005374 7 1 0 -2.380883 0.300600 1.002055 8 1 0 -3.180150 0.469438 -0.548411 9 6 0 -1.137986 -3.244838 0.778056 10 1 0 -0.892822 -3.501214 -0.236270 11 1 0 -0.580138 -3.746941 1.545439 12 6 0 -2.064946 -2.355890 1.063411 13 1 0 -2.274922 -2.116565 2.092240 14 6 0 -2.868466 -1.587989 0.046974 15 1 0 -2.753406 -2.033446 -0.934930 16 1 0 -3.921965 -1.633224 0.308280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074564 0.000000 3 H 1.073396 1.825551 0.000000 4 C 1.315641 2.091604 2.090939 0.000000 5 H 2.071885 3.041284 2.414417 1.076966 0.000000 6 C 2.504833 2.764747 3.484668 1.506140 2.194264 7 H 2.647899 2.470676 3.716367 2.138063 3.065879 8 H 3.250926 3.600224 4.143206 2.130959 2.475658 9 C 3.874324 3.960765 4.447435 3.608501 4.015640 10 H 3.960763 4.310546 4.353518 3.587661 3.705598 11 H 4.447436 4.353521 4.940539 4.436956 4.924146 12 C 3.608504 3.587666 4.436958 3.131565 3.718210 13 H 4.015645 3.705606 4.924150 3.718212 4.484693 14 C 3.490912 3.741495 4.375183 2.524876 2.915491 15 H 3.763658 4.266333 4.463245 2.675916 2.653754 16 H 4.441374 4.592973 5.377930 3.438623 3.805243 6 7 8 9 10 6 C 0.000000 7 H 1.084347 0.000000 8 H 1.086364 1.752507 0.000000 9 C 3.490909 3.763655 4.441373 0.000000 10 H 3.741492 4.266330 4.592970 1.074565 0.000000 11 H 4.375181 4.463243 5.377929 1.073396 1.825552 12 C 2.524876 2.675915 3.438623 1.315641 2.091605 13 H 2.915493 2.653755 3.805244 2.071884 3.041285 14 C 1.554645 2.171793 2.164402 2.504833 2.764747 15 H 2.171793 3.055889 2.568255 2.647899 2.470676 16 H 2.164402 2.568255 2.388597 3.250927 3.600226 11 12 13 14 15 11 H 0.000000 12 C 2.090939 0.000000 13 H 2.414417 1.076966 0.000000 14 C 3.484668 1.506141 2.194264 0.000000 15 H 3.716368 2.138063 3.065879 1.084347 0.000000 16 H 4.143207 2.130959 2.475657 1.086364 1.752507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924171 -1.099129 -0.223984 2 1 0 -1.740197 -1.252009 -1.271585 3 1 0 -2.453577 -1.880860 0.286706 4 6 0 -1.513585 -0.016618 0.400918 5 1 0 -1.706676 0.095998 1.454430 6 6 0 -0.740718 1.108470 -0.235724 7 1 0 -0.776260 1.022433 -1.316067 8 1 0 -1.193796 2.058118 0.034599 9 6 0 1.924168 -1.099131 0.223983 10 1 0 1.740190 -1.252013 1.271585 11 1 0 2.453573 -1.880864 -0.286706 12 6 0 1.513586 -0.016619 -0.400917 13 1 0 1.706680 0.095998 -1.454430 14 6 0 0.740720 1.108470 0.235724 15 1 0 0.776262 1.022433 1.316067 16 1 0 1.193799 2.058118 -0.034599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2089662 2.4922182 1.9096219 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 220.6962894402 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) = -231.690984349 A.U. after 12 cycles Convg = 0.4674D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302586 0.000183521 -0.000054412 2 1 0.000049903 0.000213828 -0.000284305 3 1 0.000061023 0.000134817 0.000093233 4 6 0.001138259 0.000465405 -0.000293533 5 1 0.000032388 -0.000063926 -0.000001524 6 6 -0.000277432 0.000837368 -0.000354310 7 1 -0.000379493 -0.000094849 0.000146504 8 1 0.000246536 -0.000053135 0.000112500 9 6 -0.000354156 0.000005927 -0.000049365 10 1 -0.000151783 -0.000184220 0.000269507 11 1 0.000004977 -0.000153830 -0.000083037 12 6 0.000590386 -0.000965089 0.000563639 13 1 0.000058958 0.000037516 0.000015826 14 6 -0.000760186 -0.000537258 0.000192297 15 1 -0.000214703 0.000266688 -0.000239309 16 1 0.000257910 -0.000092765 -0.000033710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138259 RMS 0.000356222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002199376 RMS 0.000575024 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 3 4 Trust test= 1.08D+00 RLast= 5.85D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00195 0.00395 0.00664 0.01726 0.01967 Eigenvalues --- 0.03196 0.03196 0.03216 0.03340 0.04224 Eigenvalues --- 0.04806 0.05439 0.05890 0.09086 0.09810 Eigenvalues --- 0.12660 0.12915 0.15960 0.15997 0.16000 Eigenvalues --- 0.16000 0.16007 0.16014 0.21786 0.21951 Eigenvalues --- 0.22001 0.26824 0.31231 0.31581 0.35359 Eigenvalues --- 0.35451 0.35535 0.35538 0.36442 0.36446 Eigenvalues --- 0.36687 0.36759 0.36766 0.36829 0.43863 Eigenvalues --- 0.62856 0.628721000.000001000.000001000.00000 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=-3.23338023D-04. Quartic linear search produced a step of 0.33151. Iteration 1 RMS(Cart)= 0.10783464 RMS(Int)= 0.00454321 Iteration 2 RMS(Cart)= 0.00634299 RMS(Int)= 0.00002592 Iteration 3 RMS(Cart)= 0.00001428 RMS(Int)= 0.00002289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 -0.00024 0.00054 -0.00021 0.00033 2.03096 R2 2.02842 0.00002 -0.00017 -0.00009 -0.00026 2.02816 R3 2.48620 -0.00016 -0.00027 -0.00030 -0.00058 2.48562 R4 2.03517 0.00001 0.00031 0.00014 0.00045 2.03562 R5 2.84619 0.00121 -0.00130 0.00352 0.00221 2.84841 R6 2.04912 0.00008 0.00019 0.00036 0.00055 2.04967 R7 2.05293 -0.00025 0.00054 -0.00016 0.00038 2.05331 R8 2.93785 0.00174 -0.00426 0.00027 -0.00399 2.93386 R9 2.03063 -0.00025 0.00054 -0.00022 0.00033 2.03096 R10 2.02842 0.00002 -0.00017 -0.00009 -0.00026 2.02816 R11 2.48620 -0.00016 -0.00028 -0.00030 -0.00058 2.48562 R12 2.03517 0.00001 0.00031 0.00014 0.00045 2.03562 R13 2.84619 0.00120 -0.00130 0.00352 0.00221 2.84841 R14 2.04912 0.00008 0.00019 0.00036 0.00055 2.04967 R15 2.05293 -0.00025 0.00054 -0.00016 0.00038 2.05331 A1 2.03159 -0.00016 0.00040 -0.00096 -0.00057 2.03102 A2 2.12550 0.00005 -0.00034 0.00035 0.00000 2.12550 A3 2.12606 0.00012 -0.00007 0.00068 0.00060 2.12666 A4 2.08831 -0.00007 0.00052 0.00024 0.00074 2.08905 A5 2.18218 0.00012 0.00136 0.00099 0.00232 2.18450 A6 2.01239 -0.00004 -0.00194 -0.00087 -0.00284 2.00955 A7 1.92308 -0.00044 -0.00245 0.00085 -0.00161 1.92147 A8 1.91113 -0.00070 0.00088 0.00037 0.00130 1.91243 A9 1.93992 0.00220 -0.00697 0.00660 -0.00037 1.93955 A10 1.87927 0.00024 0.00010 -0.00168 -0.00162 1.87765 A11 1.91067 -0.00059 0.00187 -0.00203 -0.00023 1.91044 A12 1.89860 -0.00078 0.00701 -0.00446 0.00255 1.90114 A13 2.03159 -0.00016 0.00040 -0.00096 -0.00057 2.03102 A14 2.12550 0.00005 -0.00034 0.00035 0.00000 2.12550 A15 2.12606 0.00012 -0.00007 0.00068 0.00060 2.12666 A16 2.08831 -0.00007 0.00052 0.00024 0.00074 2.08905 A17 2.18218 0.00012 0.00136 0.00099 0.00232 2.18450 A18 2.01239 -0.00004 -0.00194 -0.00087 -0.00284 2.00955 A19 1.93992 0.00220 -0.00697 0.00660 -0.00037 1.93955 A20 1.91067 -0.00059 0.00187 -0.00203 -0.00023 1.91044 A21 1.89860 -0.00078 0.00701 -0.00446 0.00255 1.90114 A22 1.92308 -0.00044 -0.00245 0.00085 -0.00161 1.92147 A23 1.91113 -0.00070 0.00088 0.00037 0.00130 1.91243 A24 1.87927 0.00024 0.00011 -0.00168 -0.00162 1.87765 D1 -3.12912 -0.00034 0.00419 -0.01046 -0.00628 -3.13540 D2 -0.01524 -0.00008 0.00050 0.00592 0.00642 -0.00882 D3 0.00327 -0.00004 0.00183 -0.00127 0.00056 0.00383 D4 3.11714 0.00022 -0.00186 0.01512 0.01326 3.13041 D5 0.23856 -0.00014 -0.05411 -0.06179 -0.11587 0.12269 D6 2.30243 -0.00053 -0.05492 -0.06311 -0.11803 2.18440 D7 -1.88266 -0.00057 -0.05000 -0.06423 -0.11424 -1.99689 D8 -2.92967 0.00010 -0.05764 -0.04603 -0.10364 -3.03331 D9 -0.86581 -0.00029 -0.05844 -0.04735 -0.10580 -0.97160 D10 1.23230 -0.00033 -0.05352 -0.04846 -0.10201 1.13029 D11 1.28383 0.00027 0.00596 -0.06011 -0.05412 1.22971 D12 -0.84462 -0.00023 0.01244 -0.06415 -0.05169 -0.89631 D13 -2.89384 0.00026 0.00736 -0.05842 -0.05108 -2.94492 D14 -0.84462 -0.00023 0.01244 -0.06415 -0.05169 -0.89631 D15 -2.97308 -0.00073 0.01891 -0.06820 -0.04926 -3.02234 D16 1.26089 -0.00024 0.01383 -0.06247 -0.04865 1.21224 D17 -2.89384 0.00026 0.00736 -0.05842 -0.05108 -2.94492 D18 1.26089 -0.00024 0.01383 -0.06247 -0.04865 1.21224 D19 -0.78833 0.00025 0.00876 -0.05674 -0.04804 -0.83637 D20 -3.12912 -0.00034 0.00419 -0.01046 -0.00628 -3.13540 D21 -0.01524 -0.00008 0.00050 0.00592 0.00642 -0.00882 D22 0.00327 -0.00004 0.00183 -0.00127 0.00056 0.00383 D23 3.11714 0.00022 -0.00186 0.01512 0.01326 3.13040 D24 -1.88265 -0.00057 -0.05000 -0.06423 -0.11424 -1.99689 D25 0.23857 -0.00014 -0.05411 -0.06179 -0.11588 0.12269 D26 2.30243 -0.00053 -0.05492 -0.06311 -0.11803 2.18440 D27 1.23230 -0.00033 -0.05352 -0.04846 -0.10201 1.13029 D28 -2.92967 0.00010 -0.05764 -0.04603 -0.10364 -3.03331 D29 -0.86580 -0.00029 -0.05844 -0.04735 -0.10580 -0.97160 Item Value Threshold Converged? Maximum Force 0.002199 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.433383 0.001800 NO RMS Displacement 0.106839 0.001200 NO Predicted change in Energy=-2.344169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026469 0.457003 -0.062234 2 1 0 0.027323 0.748015 0.972355 3 1 0 0.965339 0.526101 -0.577631 4 6 0 -1.065671 0.036626 -0.662749 5 1 0 -1.026950 -0.252133 -1.699806 6 6 0 -2.416853 -0.102515 -0.009343 7 1 0 -2.390031 0.309865 0.993486 8 1 0 -3.154637 0.459296 -0.575621 9 6 0 -1.196974 -3.336098 0.748264 10 1 0 -1.056602 -3.667950 -0.264275 11 1 0 -0.622468 -3.842835 1.499959 12 6 0 -2.026017 -2.360153 1.048806 13 1 0 -2.136401 -2.050670 2.074673 14 6 0 -2.856994 -1.589974 0.054677 15 1 0 -2.768020 -2.035839 -0.930071 16 1 0 -3.903800 -1.635714 0.342309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074738 0.000000 3 H 1.073258 1.825260 0.000000 4 C 1.315335 2.091477 2.090893 0.000000 5 H 2.072248 3.041749 2.415397 1.077204 0.000000 6 C 2.507126 2.767874 3.486736 1.507312 2.193600 7 H 2.641149 2.456832 3.711290 2.138154 3.070449 8 H 3.222268 3.550276 4.120518 2.133078 2.509378 9 C 4.067105 4.269555 4.620625 3.658343 3.941167 10 H 4.269555 4.712207 4.666530 3.725956 3.705325 11 H 4.620625 4.666530 5.091671 4.463626 4.826515 12 C 3.658343 3.725957 4.463627 3.097779 3.605101 13 H 3.941168 3.705326 4.826515 3.605101 4.325773 14 C 3.538099 3.824605 4.414500 2.523760 2.866547 15 H 3.844031 4.379842 4.541555 2.695286 2.608721 16 H 4.471033 4.640350 5.406315 3.444102 3.789564 6 7 8 9 10 6 C 0.000000 7 H 1.084639 0.000000 8 H 1.086567 1.751870 0.000000 9 C 3.538098 3.844030 4.471033 0.000000 10 H 3.824605 4.379841 4.640350 1.074739 0.000000 11 H 4.414499 4.541554 5.406315 1.073259 1.825261 12 C 2.523760 2.695285 3.444102 1.315335 2.091478 13 H 2.866546 2.608720 3.789564 2.072248 3.041749 14 C 1.552532 2.169977 2.164572 2.507126 2.767874 15 H 2.169977 3.057004 2.549667 2.641149 2.456832 16 H 2.164572 2.549667 2.406845 3.222268 3.550277 11 12 13 14 15 11 H 0.000000 12 C 2.090893 0.000000 13 H 2.415397 1.077204 0.000000 14 C 3.486736 1.507312 2.193600 0.000000 15 H 3.711290 2.138154 3.070448 1.084639 0.000000 16 H 4.120519 2.133078 2.509378 1.086567 1.751870 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 -2.022368 -1.060876 -0.212991 2 1 0 -1.975410 -1.135204 -1.284127 3 1 0 -2.528289 -1.857378 0.298391 4 6 0 -1.486420 -0.049740 0.435447 5 1 0 -1.548338 -0.012023 1.510208 6 6 0 -0.748940 1.098750 -0.204151 7 1 0 -0.829089 1.037806 -1.284107 8 1 0 -1.198757 2.037997 0.105862 9 6 0 2.022367 -1.060876 0.212991 10 1 0 1.975408 -1.135205 1.284128 11 1 0 2.528287 -1.857380 -0.298390 12 6 0 1.486420 -0.049740 -0.435447 13 1 0 1.548338 -0.012023 -1.510208 14 6 0 0.748941 1.098750 0.204151 15 1 0 0.829089 1.037806 1.284107 16 1 0 1.198758 2.037997 -0.105862 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3637246 2.3771513 1.8672515 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 219.9907221047 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) = -231.691332061 A.U. after 12 cycles Convg = 0.3822D-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 -0.000346783 0.000575183 0.000211471 2 1 0.000118261 -0.000013376 -0.000227316 3 1 0.000093781 -0.000085946 0.000065905 4 6 0.000178729 0.000831351 -0.000721026 5 1 0.000157978 -0.000010409 0.000137356 6 6 0.000375039 0.000377624 0.000036010 7 1 -0.000280439 0.000084053 0.000057417 8 1 0.000236606 -0.000269154 -0.000216289 9 6 -0.000519529 -0.000324988 -0.000347588 10 1 0.000038035 -0.000031670 0.000252408 11 1 0.000138868 0.000018695 -0.000029577 12 6 -0.000493387 -0.000740191 0.000672061 13 1 0.000171294 -0.000084833 -0.000085930 14 6 0.000115023 -0.000519318 0.000040499 15 1 -0.000253467 0.000070348 -0.000140801 16 1 0.000269991 0.000122631 0.000295401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831351 RMS 0.000317429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002847825 RMS 0.000652733 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 4 5 Trust test= 1.48D+00 RLast= 4.11D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00075 0.00414 0.00664 0.01727 0.02018 Eigenvalues --- 0.03196 0.03196 0.03339 0.03388 0.04223 Eigenvalues --- 0.04830 0.05433 0.05819 0.09090 0.09818 Eigenvalues --- 0.12660 0.12948 0.15980 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16045 0.21946 0.22000 Eigenvalues --- 0.22182 0.27067 0.31581 0.31980 0.35293 Eigenvalues --- 0.35451 0.35533 0.35538 0.36436 0.36446 Eigenvalues --- 0.36578 0.36759 0.36769 0.36829 0.39069 Eigenvalues --- 0.62856 0.629171000.000001000.000001000.00000 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=-3.61495020D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.22215556 RMS(Int)= 0.03400043 Iteration 2 RMS(Cart)= 0.06298079 RMS(Int)= 0.00114472 Iteration 3 RMS(Cart)= 0.00221377 RMS(Int)= 0.00003624 Iteration 4 RMS(Cart)= 0.00000196 RMS(Int)= 0.00003623 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03096 -0.00022 0.00066 -0.00005 0.00061 2.03157 R2 2.02816 0.00004 -0.00052 0.00011 -0.00041 2.02776 R3 2.48562 0.00006 -0.00116 0.00061 -0.00055 2.48508 R4 2.03562 -0.00012 0.00090 -0.00085 0.00005 2.03567 R5 2.84841 0.00053 0.00443 -0.00209 0.00234 2.85075 R6 2.04967 0.00008 0.00111 0.00039 0.00149 2.05116 R7 2.05331 -0.00019 0.00077 0.00036 0.00113 2.05444 R8 2.93386 0.00161 -0.00798 -0.00110 -0.00909 2.92477 R9 2.03096 -0.00022 0.00066 -0.00005 0.00061 2.03157 R10 2.02816 0.00004 -0.00052 0.00011 -0.00041 2.02776 R11 2.48562 0.00006 -0.00115 0.00061 -0.00055 2.48508 R12 2.03562 -0.00012 0.00090 -0.00085 0.00005 2.03567 R13 2.84841 0.00053 0.00443 -0.00209 0.00234 2.85075 R14 2.04967 0.00008 0.00111 0.00039 0.00149 2.05116 R15 2.05331 -0.00019 0.00077 0.00036 0.00113 2.05444 A1 2.03102 -0.00013 -0.00114 -0.00052 -0.00169 2.02933 A2 2.12550 0.00013 0.00000 0.00169 0.00166 2.12717 A3 2.12666 0.00000 0.00120 -0.00121 -0.00003 2.12663 A4 2.08905 0.00000 0.00147 0.00044 0.00181 2.09086 A5 2.18450 -0.00029 0.00464 -0.00415 0.00039 2.18489 A6 2.00955 0.00030 -0.00568 0.00365 -0.00213 2.00742 A7 1.92147 -0.00071 -0.00323 -0.00097 -0.00426 1.91721 A8 1.91243 -0.00096 0.00260 -0.00722 -0.00461 1.90781 A9 1.93955 0.00285 -0.00074 0.01498 0.01422 1.95377 A10 1.87765 0.00042 -0.00324 0.00109 -0.00216 1.87549 A11 1.91044 -0.00059 -0.00046 0.00293 0.00245 1.91289 A12 1.90114 -0.00110 0.00509 -0.01139 -0.00628 1.89486 A13 2.03102 -0.00013 -0.00114 -0.00052 -0.00169 2.02933 A14 2.12550 0.00013 0.00000 0.00169 0.00167 2.12717 A15 2.12666 0.00000 0.00120 -0.00121 -0.00003 2.12663 A16 2.08905 0.00000 0.00147 0.00044 0.00181 2.09086 A17 2.18450 -0.00029 0.00464 -0.00415 0.00039 2.18489 A18 2.00955 0.00030 -0.00568 0.00365 -0.00213 2.00742 A19 1.93955 0.00285 -0.00074 0.01498 0.01422 1.95377 A20 1.91044 -0.00059 -0.00046 0.00293 0.00245 1.91289 A21 1.90114 -0.00110 0.00509 -0.01139 -0.00628 1.89486 A22 1.92147 -0.00071 -0.00323 -0.00097 -0.00426 1.91721 A23 1.91243 -0.00096 0.00260 -0.00722 -0.00461 1.90781 A24 1.87765 0.00042 -0.00324 0.00109 -0.00216 1.87549 D1 -3.13540 -0.00008 -0.01255 0.01625 0.00367 -3.13172 D2 -0.00882 0.00004 0.01285 0.01203 0.02490 0.01609 D3 0.00383 -0.00016 0.00112 -0.00719 -0.00609 -0.00226 D4 3.13041 -0.00004 0.02652 -0.01141 0.01514 -3.13764 D5 0.12269 0.00014 -0.23175 -0.02951 -0.26125 -0.13856 D6 2.18440 -0.00035 -0.23606 -0.03312 -0.26916 1.91524 D7 -1.99689 -0.00053 -0.22848 -0.04251 -0.27097 -2.26787 D8 -3.03331 0.00025 -0.20728 -0.03358 -0.24089 3.00899 D9 -0.97160 -0.00024 -0.21159 -0.03719 -0.24879 -1.22040 D10 1.13029 -0.00042 -0.20401 -0.04658 -0.25061 0.87968 D11 1.22971 0.00038 -0.10824 -0.05158 -0.15978 1.06994 D12 -0.89631 -0.00019 -0.10338 -0.06215 -0.16553 -1.06184 D13 -2.94492 0.00027 -0.10216 -0.05858 -0.16072 -3.10564 D14 -0.89631 -0.00019 -0.10338 -0.06215 -0.16553 -1.06184 D15 -3.02234 -0.00077 -0.09852 -0.07273 -0.17128 3.08957 D16 1.21224 -0.00030 -0.09730 -0.06915 -0.16647 1.04577 D17 -2.94492 0.00027 -0.10216 -0.05858 -0.16072 -3.10564 D18 1.21224 -0.00030 -0.09730 -0.06915 -0.16647 1.04577 D19 -0.83637 0.00016 -0.09607 -0.06558 -0.16166 -0.99802 D20 -3.13540 -0.00008 -0.01255 0.01625 0.00367 -3.13172 D21 -0.00882 0.00004 0.01285 0.01203 0.02490 0.01609 D22 0.00383 -0.00016 0.00112 -0.00719 -0.00609 -0.00226 D23 3.13040 -0.00004 0.02652 -0.01140 0.01514 -3.13764 D24 -1.99689 -0.00053 -0.22849 -0.04251 -0.27098 -2.26787 D25 0.12269 0.00014 -0.23175 -0.02951 -0.26126 -0.13856 D26 2.18440 -0.00035 -0.23607 -0.03312 -0.26916 1.91523 D27 1.13029 -0.00042 -0.20402 -0.04658 -0.25061 0.87968 D28 -3.03331 0.00025 -0.20729 -0.03358 -0.24089 3.00898 D29 -0.97160 -0.00024 -0.21160 -0.03719 -0.24880 -1.22040 Item Value Threshold Converged? Maximum Force 0.002848 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.985732 0.001800 NO RMS Displacement 0.264881 0.001200 NO Predicted change in Energy=-3.985125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012933 0.729660 -0.035334 2 1 0 -0.151016 1.269642 0.883964 3 1 0 0.960672 0.793337 -0.481942 4 6 0 -0.979089 0.019740 -0.575614 5 1 0 -0.801120 -0.515718 -1.493239 6 6 0 -2.373412 -0.118323 -0.016571 7 1 0 -2.422986 0.338112 0.966976 8 1 0 -3.072186 0.412712 -0.658167 9 6 0 -1.363436 -3.549224 0.689222 10 1 0 -1.497370 -4.010548 -0.272547 11 1 0 -0.738751 -4.075096 1.385387 12 6 0 -1.922938 -2.398110 0.991283 13 1 0 -1.758785 -1.961584 1.962325 14 6 0 -2.815806 -1.598638 0.075118 15 1 0 -2.816764 -2.040460 -0.916319 16 1 0 -3.836370 -1.632474 0.448256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075061 0.000000 3 H 1.073042 1.824394 0.000000 4 C 1.315046 2.092446 2.090430 0.000000 5 H 2.073088 3.043229 2.416663 1.077230 0.000000 6 C 2.508244 2.770642 3.487665 1.508552 2.193302 7 H 2.639373 2.456927 3.708872 2.136770 3.067921 8 H 3.138058 3.412584 4.054611 2.131267 2.591731 9 C 4.545073 4.972863 5.062701 3.805921 3.779087 10 H 4.972866 5.570512 5.400290 4.074762 3.766788 11 H 5.062701 5.400286 5.484214 4.546534 4.578160 12 C 3.805918 4.074756 4.546530 3.031834 3.312813 13 H 3.779079 3.766777 4.578152 3.312810 3.866339 14 C 3.645444 3.997795 4.504846 2.533008 2.773341 15 H 4.038708 4.615626 4.742163 2.781645 2.592392 16 H 4.520200 4.711046 5.455405 3.455746 3.772174 6 7 8 9 10 6 C 0.000000 7 H 1.085429 0.000000 8 H 1.087165 1.751604 0.000000 9 C 3.645446 4.038709 4.520201 0.000000 10 H 3.997798 4.615628 4.711048 1.075061 0.000000 11 H 4.504848 4.742164 5.455406 1.073042 1.824394 12 C 2.533007 2.781645 3.455746 1.315046 2.092446 13 H 2.773339 2.592390 3.772172 2.073088 3.043229 14 C 1.547724 2.168114 2.156146 2.508244 2.770642 15 H 2.168114 3.059325 2.479906 2.639374 2.456927 16 H 2.156146 2.479906 2.447639 3.138056 3.412582 11 12 13 14 15 11 H 0.000000 12 C 2.090430 0.000000 13 H 2.416663 1.077230 0.000000 14 C 3.487665 1.508552 2.193302 0.000000 15 H 3.708872 2.136770 3.067920 1.085429 0.000000 16 H 4.054610 2.131267 2.591733 1.087165 1.751604 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 -2.266267 -0.944700 -0.168682 2 1 0 -2.510742 -0.801538 -1.205741 3 1 0 -2.723901 -1.785894 0.315449 4 6 0 -1.441942 -0.141730 0.467773 5 1 0 -1.213364 -0.321790 1.504959 6 6 0 -0.761872 1.062038 -0.135697 7 1 0 -0.941110 1.088633 -1.205894 8 1 0 -1.189170 1.966942 0.289149 9 6 0 2.266269 -0.944698 0.168682 10 1 0 2.510747 -0.801532 1.205741 11 1 0 2.723903 -1.785893 -0.315446 12 6 0 1.441940 -0.141732 -0.467772 13 1 0 1.213359 -0.321795 -1.504956 14 6 0 0.761872 1.062038 0.135695 15 1 0 0.941109 1.088634 1.205893 16 1 0 1.189170 1.966941 -0.289152 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9994753 2.1098631 1.7458533 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 218.4085195596 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) = -231.691510822 A.U. after 12 cycles Convg = 0.9291D-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 0.000574183 -0.000237580 0.001408521 2 1 -0.000044386 0.000037463 -0.000319871 3 1 0.000025428 0.000235551 -0.000270945 4 6 -0.000706473 -0.000756663 -0.001820825 5 1 0.000390568 0.000518254 0.000102038 6 6 0.000252957 0.000907399 0.000683945 7 1 -0.000243102 0.000026494 -0.000267056 8 1 -0.000022423 -0.000186469 0.000040157 9 6 0.000983229 -0.000212939 -0.001165475 10 1 -0.000145428 0.000017474 0.000290299 11 1 -0.000178824 -0.000191151 0.000247010 12 6 -0.000686988 0.001159670 0.001603357 13 1 0.000072661 -0.000652243 -0.000029712 14 6 -0.000077197 -0.000958170 -0.000656551 15 1 -0.000284828 0.000126156 0.000184619 16 1 0.000090621 0.000166757 -0.000029511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820825 RMS 0.000610583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000937388 RMS 0.000320082 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 5 6 Trust test= 4.49D-01 RLast= 1.02D+00 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00142 0.00413 0.00664 0.01730 0.02021 Eigenvalues --- 0.03196 0.03196 0.03342 0.03425 0.04136 Eigenvalues --- 0.04775 0.05414 0.05755 0.09220 0.09945 Eigenvalues --- 0.12750 0.13043 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16075 0.21960 0.22000 Eigenvalues --- 0.22012 0.27015 0.31581 0.32027 0.35191 Eigenvalues --- 0.35451 0.35538 0.35542 0.36385 0.36446 Eigenvalues --- 0.36474 0.36759 0.36766 0.36829 0.37730 Eigenvalues --- 0.62856 0.629811000.000001000.000001000.00000 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=-4.36992815D-05. Quartic linear search produced a step of -0.35115. Iteration 1 RMS(Cart)= 0.08620213 RMS(Int)= 0.00302644 Iteration 2 RMS(Cart)= 0.00433331 RMS(Int)= 0.00001023 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03157 -0.00025 -0.00021 -0.00059 -0.00081 2.03076 R2 2.02776 0.00015 0.00014 0.00029 0.00044 2.02819 R3 2.48508 0.00076 0.00019 0.00085 0.00104 2.48611 R4 2.03567 -0.00028 -0.00002 -0.00062 -0.00063 2.03504 R5 2.85075 0.00054 -0.00082 0.00162 0.00080 2.85155 R6 2.05116 -0.00022 -0.00052 -0.00034 -0.00086 2.05030 R7 2.05444 -0.00010 -0.00040 -0.00031 -0.00070 2.05374 R8 2.92477 0.00061 0.00319 0.00252 0.00571 2.93049 R9 2.03157 -0.00025 -0.00021 -0.00059 -0.00081 2.03076 R10 2.02776 0.00015 0.00014 0.00029 0.00044 2.02819 R11 2.48508 0.00076 0.00019 0.00085 0.00104 2.48611 R12 2.03567 -0.00028 -0.00002 -0.00062 -0.00063 2.03504 R13 2.85075 0.00054 -0.00082 0.00162 0.00080 2.85155 R14 2.05116 -0.00022 -0.00052 -0.00034 -0.00086 2.05030 R15 2.05444 -0.00010 -0.00040 -0.00031 -0.00070 2.05374 A1 2.02933 0.00005 0.00059 -0.00007 0.00051 2.02984 A2 2.12717 0.00002 -0.00058 0.00035 -0.00025 2.12691 A3 2.12663 -0.00006 0.00001 -0.00020 -0.00020 2.12643 A4 2.09086 -0.00016 -0.00064 -0.00104 -0.00166 2.08920 A5 2.18489 -0.00078 -0.00014 -0.00299 -0.00311 2.18178 A6 2.00742 0.00094 0.00075 0.00403 0.00479 2.01221 A7 1.91721 0.00016 0.00150 0.00198 0.00350 1.92071 A8 1.90781 -0.00012 0.00162 -0.00163 -0.00002 1.90780 A9 1.95377 0.00020 -0.00499 0.00429 -0.00070 1.95307 A10 1.87549 -0.00002 0.00076 -0.00102 -0.00026 1.87523 A11 1.91289 -0.00020 -0.00086 -0.00078 -0.00163 1.91126 A12 1.89486 -0.00004 0.00221 -0.00313 -0.00093 1.89393 A13 2.02933 0.00005 0.00059 -0.00007 0.00051 2.02984 A14 2.12717 0.00002 -0.00058 0.00035 -0.00025 2.12691 A15 2.12663 -0.00006 0.00001 -0.00020 -0.00020 2.12643 A16 2.09086 -0.00016 -0.00064 -0.00104 -0.00166 2.08920 A17 2.18489 -0.00078 -0.00014 -0.00299 -0.00311 2.18178 A18 2.00742 0.00094 0.00075 0.00403 0.00479 2.01221 A19 1.95377 0.00020 -0.00499 0.00429 -0.00070 1.95307 A20 1.91289 -0.00020 -0.00086 -0.00078 -0.00163 1.91126 A21 1.89486 -0.00004 0.00221 -0.00313 -0.00093 1.89393 A22 1.91721 0.00016 0.00150 0.00198 0.00350 1.92071 A23 1.90781 -0.00012 0.00162 -0.00163 -0.00002 1.90780 A24 1.87549 -0.00002 0.00076 -0.00102 -0.00026 1.87523 D1 -3.13172 -0.00017 -0.00129 -0.00345 -0.00475 -3.13647 D2 0.01609 -0.00019 -0.00874 -0.00271 -0.01146 0.00463 D3 -0.00226 0.00029 0.00214 0.00491 0.00705 0.00479 D4 -3.13764 0.00026 -0.00532 0.00565 0.00034 -3.13730 D5 -0.13856 0.00022 0.09174 0.00862 0.10036 -0.03820 D6 1.91524 0.00022 0.09451 0.00757 0.10208 2.01732 D7 -2.26787 0.00022 0.09515 0.00530 0.10046 -2.16741 D8 3.00899 0.00020 0.08459 0.00934 0.09393 3.10292 D9 -1.22040 0.00020 0.08736 0.00829 0.09565 -1.12475 D10 0.87968 0.00020 0.08800 0.00603 0.09403 0.97371 D11 1.06994 0.00023 0.05611 -0.00772 0.04837 1.11830 D12 -1.06184 0.00003 0.05813 -0.01260 0.04553 -1.01631 D13 -3.10564 0.00018 0.05644 -0.00915 0.04728 -3.05835 D14 -1.06184 0.00003 0.05813 -0.01260 0.04553 -1.01631 D15 3.08957 -0.00018 0.06015 -0.01747 0.04269 3.13225 D16 1.04577 -0.00002 0.05846 -0.01402 0.04444 1.09022 D17 -3.10564 0.00018 0.05644 -0.00915 0.04728 -3.05835 D18 1.04577 -0.00002 0.05846 -0.01402 0.04444 1.09021 D19 -0.99802 0.00014 0.05677 -0.01057 0.04620 -0.95182 D20 -3.13172 -0.00017 -0.00129 -0.00345 -0.00474 -3.13647 D21 0.01609 -0.00019 -0.00875 -0.00271 -0.01146 0.00463 D22 -0.00226 0.00029 0.00214 0.00491 0.00705 0.00479 D23 -3.13764 0.00026 -0.00532 0.00565 0.00034 -3.13730 D24 -2.26787 0.00022 0.09515 0.00530 0.10046 -2.16741 D25 -0.13856 0.00022 0.09174 0.00862 0.10036 -0.03820 D26 1.91523 0.00022 0.09452 0.00757 0.10208 2.01732 D27 0.87968 0.00020 0.08800 0.00603 0.09403 0.97371 D28 3.00898 0.00020 0.08459 0.00934 0.09393 3.10292 D29 -1.22040 0.00020 0.08737 0.00829 0.09566 -1.12475 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.316944 0.001800 NO RMS Displacement 0.087479 0.001200 NO Predicted change in Energy=-1.886631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003245 0.641416 -0.036585 2 1 0 -0.089821 1.101923 0.929908 3 1 0 0.965633 0.712165 -0.506395 4 6 0 -1.006295 0.024684 -0.612139 5 1 0 -0.872911 -0.428971 -1.579665 6 6 0 -2.387676 -0.112732 -0.020610 7 1 0 -2.416388 0.338012 0.965884 8 1 0 -3.100162 0.421374 -0.643676 9 6 0 -1.304703 -3.482643 0.702168 10 1 0 -1.347607 -3.903831 -0.285554 11 1 0 -0.699278 -4.006773 1.416777 12 6 0 -1.957717 -2.385131 1.018130 13 1 0 -1.886222 -1.990721 2.017646 14 6 0 -2.831346 -1.595609 0.074504 15 1 0 -2.811708 -2.043730 -0.913407 16 1 0 -3.859331 -1.626406 0.425813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074633 0.000000 3 H 1.073274 1.824516 0.000000 4 C 1.315595 2.092433 2.091007 0.000000 5 H 2.072311 3.042175 2.415439 1.076895 0.000000 6 C 2.507090 2.767492 3.487280 1.508975 2.196628 7 H 2.636593 2.449034 3.707514 2.139321 3.074151 8 H 3.169876 3.464314 4.078492 2.131347 2.561213 9 C 4.389116 4.748267 4.920515 3.757365 3.836420 10 H 4.748269 5.302542 5.167908 3.956815 3.738277 11 H 4.920514 5.167906 5.360867 4.523650 4.670062 12 C 3.757364 3.956812 4.523649 3.061077 3.428106 13 H 3.836417 3.738272 4.670059 3.428104 4.050495 14 C 3.612690 3.940096 4.481107 2.535280 2.816521 15 H 3.987830 4.549903 4.693498 2.761995 2.609651 16 H 4.502923 4.680502 5.442260 3.455902 3.791371 6 7 8 9 10 6 C 0.000000 7 H 1.084973 0.000000 8 H 1.086793 1.750767 0.000000 9 C 3.612691 3.987830 4.502924 0.000000 10 H 3.940098 4.549904 4.680503 1.074633 0.000000 11 H 4.481107 4.693498 5.442261 1.073274 1.824516 12 C 2.535280 2.761995 3.455902 1.315595 2.092433 13 H 2.816520 2.609650 3.791371 2.072311 3.042175 14 C 1.550746 2.169249 2.157839 2.507090 2.767492 15 H 2.169249 3.059528 2.496537 2.636593 2.449034 16 H 2.157839 2.496537 2.431779 3.169876 3.464313 11 12 13 14 15 11 H 0.000000 12 C 2.091007 0.000000 13 H 2.415439 1.076895 0.000000 14 C 3.487280 1.508975 2.196628 0.000000 15 H 3.707514 2.139321 3.074151 1.084973 0.000000 16 H 4.078491 2.131347 2.561214 1.086793 1.750767 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 -2.186330 -0.986057 -0.189848 2 1 0 -2.337351 -0.914496 -1.251407 3 1 0 -2.663163 -1.811211 0.303780 4 6 0 -1.457091 -0.111039 0.468440 5 1 0 -1.324918 -0.218867 1.531739 6 6 0 -0.760590 1.075794 -0.150688 7 1 0 -0.917228 1.080569 -1.224284 8 1 0 -1.190871 1.991819 0.245385 9 6 0 2.186332 -0.986056 0.189848 10 1 0 2.337354 -0.914493 1.251407 11 1 0 2.663165 -1.811210 -0.303779 12 6 0 1.457090 -0.111039 -0.468440 13 1 0 1.324915 -0.218870 -1.531739 14 6 0 0.760589 1.075794 0.150688 15 1 0 0.917228 1.080569 1.224283 16 1 0 1.190871 1.991819 -0.245386 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7413052 2.1892019 1.7849817 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 218.7598626420 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) = -231.691663080 A.U. after 12 cycles Convg = 0.3040D-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 -0.000076677 0.000259024 -0.000004648 2 1 0.000019381 -0.000046998 -0.000010148 3 1 0.000040622 -0.000099012 0.000049819 4 6 -0.000273701 -0.000001213 0.000111433 5 1 -0.000046438 0.000094796 0.000012212 6 6 0.000300271 -0.000122277 0.000029227 7 1 0.000156302 0.000093443 -0.000060739 8 1 -0.000093992 -0.000085822 -0.000121839 9 6 -0.000198242 -0.000179497 -0.000038289 10 1 0.000037266 0.000030611 0.000018977 11 1 0.000098423 0.000058804 -0.000028086 12 6 -0.000188289 0.000134817 -0.000183574 13 1 -0.000083432 -0.000057252 -0.000032490 14 6 0.000313789 -0.000055304 0.000066655 15 1 0.000059936 -0.000155981 0.000094506 16 1 -0.000065219 0.000131858 0.000096985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313789 RMS 0.000122831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000490114 RMS 0.000135797 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 6 7 Trust test= 8.07D-01 RLast= 3.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00403 0.00664 0.01726 0.02021 Eigenvalues --- 0.03196 0.03196 0.03343 0.03475 0.04139 Eigenvalues --- 0.04783 0.05422 0.05757 0.09207 0.09961 Eigenvalues --- 0.12746 0.13141 0.15944 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16041 0.21603 0.21959 Eigenvalues --- 0.22000 0.27133 0.31581 0.32423 0.35228 Eigenvalues --- 0.35451 0.35530 0.35538 0.36395 0.36436 Eigenvalues --- 0.36446 0.36759 0.36763 0.36829 0.37569 Eigenvalues --- 0.62833 0.628561000.000001000.000001000.00000 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=-6.67713814D-06. Quartic linear search produced a step of 0.02118. Iteration 1 RMS(Cart)= 0.00415618 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03076 -0.00003 -0.00002 -0.00007 -0.00009 2.03067 R2 2.02819 0.00001 0.00001 0.00002 0.00003 2.02822 R3 2.48611 0.00006 0.00002 0.00008 0.00010 2.48622 R4 2.03504 -0.00006 -0.00001 -0.00014 -0.00015 2.03489 R5 2.85155 -0.00035 0.00002 -0.00111 -0.00109 2.85046 R6 2.05030 -0.00002 -0.00002 -0.00007 -0.00009 2.05021 R7 2.05374 0.00009 -0.00001 0.00025 0.00024 2.05398 R8 2.93049 0.00009 0.00012 0.00018 0.00030 2.93078 R9 2.03076 -0.00003 -0.00002 -0.00007 -0.00009 2.03067 R10 2.02819 0.00001 0.00001 0.00002 0.00003 2.02822 R11 2.48611 0.00006 0.00002 0.00008 0.00010 2.48622 R12 2.03504 -0.00006 -0.00001 -0.00014 -0.00015 2.03489 R13 2.85155 -0.00035 0.00002 -0.00111 -0.00109 2.85046 R14 2.05030 -0.00002 -0.00002 -0.00007 -0.00009 2.05021 R15 2.05374 0.00009 -0.00001 0.00025 0.00024 2.05398 A1 2.02984 -0.00001 0.00001 -0.00002 -0.00002 2.02983 A2 2.12691 0.00001 -0.00001 -0.00002 -0.00002 2.12689 A3 2.12643 0.00000 0.00000 0.00004 0.00003 2.12646 A4 2.08920 0.00006 -0.00004 0.00034 0.00030 2.08950 A5 2.18178 -0.00009 -0.00007 -0.00038 -0.00045 2.18133 A6 2.01221 0.00003 0.00010 0.00004 0.00015 2.01236 A7 1.92071 -0.00029 0.00007 -0.00155 -0.00148 1.91923 A8 1.90780 -0.00009 0.00000 0.00000 0.00000 1.90779 A9 1.95307 0.00049 -0.00001 0.00155 0.00153 1.95460 A10 1.87523 0.00011 -0.00001 0.00049 0.00048 1.87571 A11 1.91126 0.00003 -0.00003 0.00091 0.00087 1.91213 A12 1.89393 -0.00027 -0.00002 -0.00142 -0.00144 1.89249 A13 2.02984 -0.00001 0.00001 -0.00002 -0.00002 2.02983 A14 2.12691 0.00001 -0.00001 -0.00002 -0.00002 2.12689 A15 2.12643 0.00000 0.00000 0.00004 0.00003 2.12646 A16 2.08920 0.00006 -0.00004 0.00034 0.00030 2.08950 A17 2.18178 -0.00009 -0.00007 -0.00038 -0.00045 2.18133 A18 2.01221 0.00003 0.00010 0.00004 0.00015 2.01236 A19 1.95307 0.00049 -0.00001 0.00155 0.00153 1.95460 A20 1.91126 0.00003 -0.00003 0.00091 0.00087 1.91213 A21 1.89393 -0.00027 -0.00002 -0.00142 -0.00144 1.89249 A22 1.92071 -0.00029 0.00007 -0.00155 -0.00148 1.91923 A23 1.90780 -0.00009 0.00000 0.00000 0.00000 1.90779 A24 1.87523 0.00011 -0.00001 0.00049 0.00048 1.87571 D1 -3.13647 0.00002 -0.00010 0.00033 0.00022 -3.13625 D2 0.00463 0.00005 -0.00024 0.00154 0.00130 0.00593 D3 0.00479 -0.00012 0.00015 -0.00353 -0.00338 0.00141 D4 -3.13730 -0.00009 0.00001 -0.00231 -0.00231 -3.13961 D5 -0.03820 0.00008 0.00213 0.00459 0.00671 -0.03149 D6 2.01732 -0.00001 0.00216 0.00426 0.00642 2.02374 D7 -2.16741 -0.00009 0.00213 0.00347 0.00559 -2.16182 D8 3.10292 0.00011 0.00199 0.00575 0.00774 3.11066 D9 -1.12475 0.00002 0.00203 0.00543 0.00745 -1.11729 D10 0.97371 -0.00006 0.00199 0.00463 0.00662 0.98033 D11 1.11830 -0.00002 0.00102 -0.00092 0.00010 1.11841 D12 -1.01631 -0.00001 0.00096 -0.00063 0.00034 -1.01597 D13 -3.05835 0.00000 0.00100 -0.00090 0.00010 -3.05825 D14 -1.01631 -0.00001 0.00096 -0.00063 0.00034 -1.01597 D15 3.13225 0.00001 0.00090 -0.00033 0.00057 3.13283 D16 1.09022 0.00001 0.00094 -0.00061 0.00033 1.09055 D17 -3.05835 0.00000 0.00100 -0.00090 0.00010 -3.05825 D18 1.09021 0.00001 0.00094 -0.00061 0.00033 1.09055 D19 -0.95182 0.00002 0.00098 -0.00089 0.00009 -0.95173 D20 -3.13647 0.00002 -0.00010 0.00032 0.00022 -3.13625 D21 0.00463 0.00005 -0.00024 0.00154 0.00130 0.00593 D22 0.00479 -0.00012 0.00015 -0.00353 -0.00338 0.00141 D23 -3.13730 -0.00009 0.00001 -0.00231 -0.00231 -3.13961 D24 -2.16741 -0.00009 0.00213 0.00347 0.00559 -2.16182 D25 -0.03820 0.00008 0.00213 0.00459 0.00671 -0.03149 D26 2.01732 -0.00001 0.00216 0.00426 0.00642 2.02374 D27 0.97371 -0.00006 0.00199 0.00463 0.00663 0.98033 D28 3.10292 0.00011 0.00199 0.00576 0.00774 3.11066 D29 -1.12475 0.00002 0.00203 0.00543 0.00746 -1.11729 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.014037 0.001800 NO RMS Displacement 0.004159 0.001200 NO Predicted change in Energy=-3.371807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003369 0.638979 -0.036516 2 1 0 -0.088431 1.094495 0.932406 3 1 0 0.966147 0.709061 -0.505657 4 6 0 -1.007079 0.025497 -0.614068 5 1 0 -0.875242 -0.423445 -1.583913 6 6 0 -2.387508 -0.112790 -0.021993 7 1 0 -2.415036 0.340363 0.963377 8 1 0 -3.101085 0.419194 -0.645848 9 6 0 -1.303311 -3.480644 0.702336 10 1 0 -1.341907 -3.898453 -0.286946 11 1 0 -0.697035 -4.004467 1.416469 12 6 0 -1.959317 -2.385255 1.019687 13 1 0 -1.892181 -1.993851 2.020599 14 6 0 -2.831571 -1.595535 0.075878 15 1 0 -2.812555 -2.046227 -0.910821 16 1 0 -3.859547 -1.623896 0.427807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073288 1.824478 0.000000 4 C 1.315649 2.092427 2.091085 0.000000 5 H 2.072472 3.042216 2.415765 1.076815 0.000000 6 C 2.506324 2.766617 3.486600 1.508396 2.196144 7 H 2.633940 2.445969 3.704916 2.137712 3.072955 8 H 3.171313 3.467420 4.079958 2.130931 2.558199 9 C 4.384587 4.739278 4.915620 3.756820 3.841437 10 H 4.739279 5.290326 5.157920 3.951772 3.738392 11 H 4.915620 5.157918 5.355193 4.523253 4.675229 12 C 3.756819 3.951770 4.523252 3.063925 3.435498 13 H 3.841435 3.738389 4.675227 3.435497 4.061139 14 C 3.611450 3.936333 4.480180 2.536245 2.820625 15 H 3.988003 4.547798 4.694077 2.764027 2.615274 16 H 4.500924 4.676065 5.440715 3.455803 3.793966 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 H 1.086920 1.751138 0.000000 9 C 3.611450 3.988003 4.500925 0.000000 10 H 3.936334 4.547799 4.676066 1.074585 0.000000 11 H 4.480180 4.694078 5.440715 1.073288 1.824478 12 C 2.536245 2.764027 3.455803 1.315649 2.092427 13 H 2.820624 2.615273 3.793966 2.072472 3.042216 14 C 1.550904 2.169990 2.157003 2.506324 2.766617 15 H 2.169990 3.060466 2.496350 2.633940 2.445969 16 H 2.157003 2.496350 2.429448 3.171312 3.467419 11 12 13 14 15 11 H 0.000000 12 C 2.091085 0.000000 13 H 2.415765 1.076815 0.000000 14 C 3.486600 1.508396 2.196144 0.000000 15 H 3.704916 2.137712 3.072955 1.084924 0.000000 16 H 4.079957 2.130931 2.558200 1.086920 1.751138 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 -2.183926 -0.986961 -0.191354 2 1 0 -2.329095 -0.918333 -1.253874 3 1 0 -2.660581 -1.812768 0.301383 4 6 0 -1.458544 -0.109890 0.468570 5 1 0 -1.331856 -0.214611 1.532767 6 6 0 -0.760790 1.075717 -0.150084 7 1 0 -0.919233 1.080197 -1.223366 8 1 0 -1.189377 1.992313 0.246855 9 6 0 2.183927 -0.986960 0.191354 10 1 0 2.329097 -0.918331 1.253874 11 1 0 2.660581 -1.812768 -0.301382 12 6 0 1.458544 -0.109890 -0.468570 13 1 0 1.331855 -0.214612 -1.532766 14 6 0 0.760789 1.075717 0.150083 15 1 0 0.919232 1.080197 1.223366 16 1 0 1.189377 1.992313 -0.246855 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7359349 2.1909671 1.7859564 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 218.7736274301 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) = -231.691666556 A.U. after 9 cycles Convg = 0.3982D-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 0.000015737 -0.000065039 0.000014430 2 1 -0.000006689 0.000023801 -0.000008352 3 1 -0.000008971 0.000025241 -0.000009383 4 6 -0.000080978 0.000068040 -0.000044597 5 1 0.000038540 0.000007255 -0.000007112 6 6 0.000105902 -0.000044896 0.000009819 7 1 -0.000042956 -0.000007720 0.000017461 8 1 -0.000019875 -0.000027141 -0.000014712 9 6 0.000050689 0.000045841 -0.000004049 10 1 -0.000020165 -0.000016039 0.000004145 11 1 -0.000023039 -0.000015982 0.000004389 12 6 -0.000113281 -0.000011875 0.000014270 13 1 0.000025235 -0.000025702 0.000017070 14 6 0.000111464 -0.000017962 0.000024116 15 1 -0.000025635 0.000027554 -0.000028171 16 1 -0.000005977 0.000034623 0.000010675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113281 RMS 0.000039699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177188 RMS 0.000042067 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 6 7 8 Trust test= 1.03D+00 RLast= 2.47D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00189 0.00401 0.00664 0.01726 0.02044 Eigenvalues --- 0.03196 0.03196 0.03334 0.03771 0.04131 Eigenvalues --- 0.04762 0.05421 0.05837 0.09220 0.10269 Eigenvalues --- 0.12755 0.13236 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16144 0.20449 0.21962 Eigenvalues --- 0.22000 0.25132 0.31225 0.31581 0.34454 Eigenvalues --- 0.35451 0.35538 0.35551 0.36112 0.36446 Eigenvalues --- 0.36543 0.36759 0.36762 0.36829 0.37102 Eigenvalues --- 0.62856 0.628901000.000001000.000001000.00000 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=-7.34568632D-07. Quartic linear search produced a step of 0.02645. Iteration 1 RMS(Cart)= 0.00151858 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00000 0.00001 0.00000 2.03068 R2 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02822 R3 2.48622 -0.00001 0.00000 0.00000 0.00001 2.48622 R4 2.03489 0.00001 0.00000 0.00001 0.00000 2.03489 R5 2.85046 -0.00001 -0.00003 -0.00013 -0.00016 2.85030 R6 2.05021 0.00001 0.00000 0.00003 0.00003 2.05024 R7 2.05398 0.00001 0.00001 0.00005 0.00006 2.05404 R8 2.93078 -0.00002 0.00001 -0.00021 -0.00020 2.93058 R9 2.03067 0.00000 0.00000 0.00001 0.00000 2.03068 R10 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02822 R11 2.48622 -0.00001 0.00000 0.00000 0.00001 2.48622 R12 2.03489 0.00001 0.00000 0.00001 0.00000 2.03489 R13 2.85046 -0.00001 -0.00003 -0.00013 -0.00016 2.85030 R14 2.05021 0.00001 0.00000 0.00003 0.00003 2.05024 R15 2.05398 0.00001 0.00001 0.00005 0.00006 2.05404 A1 2.02983 0.00000 0.00000 -0.00001 -0.00001 2.02981 A2 2.12689 0.00000 0.00000 -0.00001 -0.00001 2.12688 A3 2.12646 0.00000 0.00000 0.00003 0.00003 2.12649 A4 2.08950 -0.00003 0.00001 -0.00015 -0.00014 2.08936 A5 2.18133 -0.00002 -0.00001 -0.00022 -0.00024 2.18109 A6 2.01236 0.00005 0.00000 0.00038 0.00038 2.01274 A7 1.91923 -0.00001 -0.00004 0.00030 0.00026 1.91949 A8 1.90779 -0.00005 0.00000 -0.00020 -0.00020 1.90759 A9 1.95460 0.00018 0.00004 0.00070 0.00074 1.95534 A10 1.87571 0.00003 0.00001 -0.00006 -0.00005 1.87566 A11 1.91213 -0.00006 0.00002 -0.00013 -0.00011 1.91202 A12 1.89249 -0.00008 -0.00004 -0.00065 -0.00069 1.89180 A13 2.02983 0.00000 0.00000 -0.00001 -0.00001 2.02981 A14 2.12689 0.00000 0.00000 -0.00001 -0.00001 2.12688 A15 2.12646 0.00000 0.00000 0.00003 0.00003 2.12649 A16 2.08950 -0.00003 0.00001 -0.00015 -0.00014 2.08936 A17 2.18133 -0.00002 -0.00001 -0.00022 -0.00024 2.18109 A18 2.01236 0.00005 0.00000 0.00038 0.00038 2.01274 A19 1.95460 0.00018 0.00004 0.00070 0.00074 1.95534 A20 1.91213 -0.00006 0.00002 -0.00013 -0.00011 1.91202 A21 1.89249 -0.00008 -0.00004 -0.00065 -0.00069 1.89180 A22 1.91923 -0.00001 -0.00004 0.00030 0.00026 1.91949 A23 1.90779 -0.00005 0.00000 -0.00020 -0.00020 1.90759 A24 1.87571 0.00003 0.00001 -0.00006 -0.00005 1.87566 D1 -3.13625 -0.00002 0.00001 -0.00051 -0.00051 -3.13675 D2 0.00593 -0.00002 0.00003 -0.00065 -0.00062 0.00531 D3 0.00141 0.00002 -0.00009 0.00074 0.00065 0.00206 D4 -3.13961 0.00003 -0.00006 0.00060 0.00054 -3.13906 D5 -0.03149 0.00001 0.00018 -0.00004 0.00013 -0.03136 D6 2.02374 0.00000 0.00017 -0.00006 0.00011 2.02386 D7 -2.16182 -0.00002 0.00015 -0.00056 -0.00041 -2.16223 D8 3.11066 0.00001 0.00020 -0.00018 0.00003 3.11069 D9 -1.11729 0.00001 0.00020 -0.00019 0.00000 -1.11729 D10 0.98033 -0.00002 0.00018 -0.00070 -0.00052 0.97981 D11 1.11841 0.00005 0.00000 0.00020 0.00020 1.11861 D12 -1.01597 -0.00001 0.00001 -0.00056 -0.00055 -1.01653 D13 -3.05825 0.00004 0.00000 -0.00005 -0.00005 -3.05830 D14 -1.01597 -0.00001 0.00001 -0.00056 -0.00055 -1.01653 D15 3.13283 -0.00007 0.00002 -0.00132 -0.00131 3.13152 D16 1.09055 -0.00002 0.00001 -0.00081 -0.00080 1.08975 D17 -3.05825 0.00004 0.00000 -0.00005 -0.00005 -3.05830 D18 1.09055 -0.00002 0.00001 -0.00081 -0.00080 1.08975 D19 -0.95173 0.00003 0.00000 -0.00029 -0.00029 -0.95202 D20 -3.13625 -0.00002 0.00001 -0.00051 -0.00051 -3.13675 D21 0.00593 -0.00002 0.00003 -0.00066 -0.00062 0.00531 D22 0.00141 0.00002 -0.00009 0.00074 0.00065 0.00206 D23 -3.13961 0.00003 -0.00006 0.00060 0.00054 -3.13906 D24 -2.16182 -0.00002 0.00015 -0.00056 -0.00041 -2.16223 D25 -0.03149 0.00001 0.00018 -0.00004 0.00013 -0.03136 D26 2.02374 0.00000 0.00017 -0.00006 0.00011 2.02385 D27 0.98033 -0.00002 0.00018 -0.00070 -0.00052 0.97981 D28 3.11066 0.00001 0.00020 -0.00018 0.00003 3.11069 D29 -1.11729 0.00001 0.00020 -0.00019 0.00000 -1.11729 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005363 0.001800 NO RMS Displacement 0.001518 0.001200 NO Predicted change in Energy=-3.695927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003307 0.640631 -0.036759 2 1 0 -0.089182 1.096786 0.931800 3 1 0 0.965950 0.711899 -0.505993 4 6 0 -1.006528 0.026103 -0.614278 5 1 0 -0.874001 -0.423005 -1.583955 6 6 0 -2.386720 -0.113087 -0.022073 7 1 0 -2.414828 0.340405 0.963142 8 1 0 -3.100649 0.418116 -0.646242 9 6 0 -1.304292 -3.481994 0.702416 10 1 0 -1.343878 -3.899956 -0.286765 11 1 0 -0.698771 -4.006745 1.416503 12 6 0 -1.959248 -2.386040 1.019994 13 1 0 -1.891424 -1.994870 2.020954 14 6 0 -2.830804 -1.595688 0.076201 15 1 0 -2.812475 -2.046352 -0.910541 16 1 0 -3.858745 -1.623176 0.428395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074587 0.000000 3 H 1.073285 1.824470 0.000000 4 C 1.315652 2.092425 2.091103 0.000000 5 H 2.072391 3.042159 2.415663 1.076817 0.000000 6 C 2.506099 2.766287 3.486427 1.508314 2.196325 7 H 2.633878 2.445756 3.704865 2.137838 3.073214 8 H 3.171045 3.466950 4.079608 2.130737 2.558271 9 C 4.387736 4.742819 4.919653 3.758868 3.843183 10 H 4.742820 5.294015 5.162613 3.954113 3.740679 11 H 4.919653 5.162612 5.360307 4.525776 4.677249 12 C 3.758867 3.954112 4.525776 3.065445 3.436833 13 H 3.843182 3.740677 4.677247 3.436832 4.062176 14 C 3.611933 3.936744 4.480987 2.536720 2.821415 15 H 3.988984 4.548611 4.695540 2.764830 2.616567 16 H 4.500737 4.675598 5.440895 3.455782 3.794557 6 7 8 9 10 6 C 0.000000 7 H 1.084940 0.000000 8 H 1.086950 1.751145 0.000000 9 C 3.611933 3.988985 4.500737 0.000000 10 H 3.936744 4.548611 4.675598 1.074587 0.000000 11 H 4.480987 4.695541 5.440895 1.073285 1.824470 12 C 2.536720 2.764830 3.455782 1.315652 2.092425 13 H 2.821415 2.616567 3.794557 2.072391 3.042159 14 C 1.550797 2.169828 2.156420 2.506099 2.766287 15 H 2.169828 3.060297 2.495296 2.633878 2.445756 16 H 2.156420 2.495296 2.428256 3.171044 3.466950 11 12 13 14 15 11 H 0.000000 12 C 2.091103 0.000000 13 H 2.415663 1.076817 0.000000 14 C 3.486427 1.508314 2.196325 0.000000 15 H 3.704865 2.137838 3.073214 1.084940 0.000000 16 H 4.079608 2.130737 2.558272 1.086950 1.751145 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 -2.185495 -0.986282 -0.191488 2 1 0 -2.331186 -0.916770 -1.253881 3 1 0 -2.663196 -1.811621 0.301015 4 6 0 -1.459298 -0.110087 0.468709 5 1 0 -1.332572 -0.215533 1.532831 6 6 0 -0.760785 1.075028 -0.149831 7 1 0 -0.919455 1.080175 -1.223094 8 1 0 -1.188607 1.991791 0.247628 9 6 0 2.185495 -0.986281 0.191488 10 1 0 2.331187 -0.916769 1.253881 11 1 0 2.663196 -1.811621 -0.301015 12 6 0 1.459298 -0.110087 -0.468709 13 1 0 1.332572 -0.215534 -1.532831 14 6 0 0.760785 1.075028 0.149831 15 1 0 0.919455 1.080175 1.223093 16 1 0 1.188607 1.991791 -0.247629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7413049 2.1884269 1.7848119 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 218.7545970574 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) = -231.691666955 A.U. after 8 cycles Convg = 0.3042D-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 0.000007039 0.000023239 -0.000024416 2 1 0.000004009 -0.000007669 0.000005532 3 1 0.000001027 -0.000000977 0.000001633 4 6 -0.000011211 0.000005941 0.000019808 5 1 0.000003388 -0.000000450 -0.000002956 6 6 0.000017814 0.000002950 -0.000017096 7 1 -0.000006254 0.000001499 -0.000000379 8 1 -0.000004966 0.000006703 0.000006282 9 6 -0.000013345 -0.000021406 0.000023445 10 1 0.000008789 0.000003964 -0.000003546 11 1 0.000001798 0.000000160 -0.000001193 12 6 -0.000006542 -0.000000809 -0.000022584 13 1 0.000002127 -0.000001147 0.000003818 14 6 0.000007979 -0.000010412 0.000021123 15 1 -0.000005925 0.000002022 -0.000001522 16 1 -0.000005726 -0.000003609 -0.000007952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024416 RMS 0.000010486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041225 RMS 0.000012077 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 6 7 8 9 Trust test= 1.08D+00 RLast= 3.19D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00185 0.00429 0.00664 0.01725 0.02068 Eigenvalues --- 0.03196 0.03196 0.03381 0.03937 0.04127 Eigenvalues --- 0.04726 0.05421 0.05482 0.09226 0.10234 Eigenvalues --- 0.12759 0.13336 0.15831 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16049 0.20954 0.21963 Eigenvalues --- 0.22000 0.22924 0.30678 0.31581 0.33927 Eigenvalues --- 0.35451 0.35538 0.35557 0.35927 0.36446 Eigenvalues --- 0.36500 0.36759 0.36762 0.36829 0.36989 Eigenvalues --- 0.62856 0.629261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.93928404D-08. Quartic linear search produced a step of 0.08491. Iteration 1 RMS(Cart)= 0.00075797 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48622 0.00001 0.00000 0.00002 0.00002 2.48624 R4 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R5 2.85030 0.00001 -0.00001 -0.00001 -0.00002 2.85028 R6 2.05024 0.00000 0.00000 0.00000 0.00001 2.05024 R7 2.05404 0.00000 0.00000 0.00002 0.00002 2.05406 R8 2.93058 0.00003 -0.00002 0.00006 0.00005 2.93063 R9 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R10 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.48622 0.00001 0.00000 0.00002 0.00002 2.48624 R12 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R13 2.85030 0.00001 -0.00001 -0.00001 -0.00002 2.85028 R14 2.05024 0.00000 0.00000 0.00000 0.00001 2.05024 R15 2.05404 0.00000 0.00000 0.00002 0.00002 2.05406 A1 2.02981 0.00000 0.00000 -0.00001 -0.00001 2.02980 A2 2.12688 0.00000 0.00000 0.00000 0.00000 2.12688 A3 2.12649 0.00000 0.00000 0.00001 0.00001 2.12650 A4 2.08936 -0.00002 -0.00001 -0.00006 -0.00008 2.08928 A5 2.18109 0.00003 -0.00002 0.00008 0.00006 2.18115 A6 2.01274 -0.00001 0.00003 -0.00002 0.00002 2.01275 A7 1.91949 0.00000 0.00002 0.00002 0.00004 1.91954 A8 1.90759 -0.00002 -0.00002 -0.00004 -0.00005 1.90754 A9 1.95534 0.00004 0.00006 0.00011 0.00017 1.95552 A10 1.87566 0.00000 0.00000 -0.00010 -0.00010 1.87556 A11 1.91202 -0.00001 -0.00001 -0.00001 -0.00002 1.91201 A12 1.89180 -0.00001 -0.00006 0.00000 -0.00006 1.89174 A13 2.02981 0.00000 0.00000 -0.00001 -0.00001 2.02980 A14 2.12688 0.00000 0.00000 0.00000 0.00000 2.12688 A15 2.12649 0.00000 0.00000 0.00001 0.00001 2.12650 A16 2.08936 -0.00002 -0.00001 -0.00006 -0.00008 2.08928 A17 2.18109 0.00003 -0.00002 0.00008 0.00006 2.18115 A18 2.01274 -0.00001 0.00003 -0.00002 0.00002 2.01275 A19 1.95534 0.00004 0.00006 0.00011 0.00017 1.95552 A20 1.91202 -0.00001 -0.00001 -0.00001 -0.00002 1.91201 A21 1.89180 -0.00001 -0.00006 0.00000 -0.00006 1.89174 A22 1.91949 0.00000 0.00002 0.00002 0.00004 1.91954 A23 1.90759 -0.00002 -0.00002 -0.00004 -0.00005 1.90754 A24 1.87566 0.00000 0.00000 -0.00010 -0.00010 1.87556 D1 -3.13675 0.00001 -0.00004 0.00026 0.00022 -3.13653 D2 0.00531 0.00001 -0.00005 0.00039 0.00034 0.00564 D3 0.00206 0.00000 0.00006 -0.00014 -0.00008 0.00198 D4 -3.13906 0.00000 0.00005 -0.00001 0.00003 -3.13903 D5 -0.03136 0.00000 0.00001 -0.00051 -0.00050 -0.03186 D6 2.02386 -0.00001 0.00001 -0.00064 -0.00063 2.02322 D7 -2.16223 -0.00001 -0.00004 -0.00060 -0.00063 -2.16286 D8 3.11069 0.00001 0.00000 -0.00039 -0.00039 3.11030 D9 -1.11729 0.00000 0.00000 -0.00052 -0.00052 -1.11781 D10 0.97981 0.00000 -0.00004 -0.00047 -0.00052 0.97929 D11 1.11861 0.00002 0.00002 0.00074 0.00076 1.11936 D12 -1.01653 0.00000 -0.00005 0.00064 0.00060 -1.01593 D13 -3.05830 0.00001 0.00000 0.00076 0.00076 -3.05754 D14 -1.01653 0.00000 -0.00005 0.00064 0.00060 -1.01593 D15 3.13152 -0.00001 -0.00011 0.00054 0.00043 3.13196 D16 1.08975 0.00000 -0.00007 0.00067 0.00060 1.09035 D17 -3.05830 0.00001 0.00000 0.00076 0.00076 -3.05754 D18 1.08975 0.00000 -0.00007 0.00067 0.00060 1.09035 D19 -0.95202 0.00001 -0.00002 0.00079 0.00076 -0.95126 D20 -3.13675 0.00001 -0.00004 0.00026 0.00022 -3.13653 D21 0.00531 0.00001 -0.00005 0.00039 0.00034 0.00564 D22 0.00206 0.00000 0.00006 -0.00014 -0.00008 0.00198 D23 -3.13906 0.00000 0.00005 -0.00001 0.00003 -3.13903 D24 -2.16223 -0.00001 -0.00004 -0.00060 -0.00063 -2.16286 D25 -0.03136 0.00000 0.00001 -0.00051 -0.00050 -0.03186 D26 2.02385 -0.00001 0.00001 -0.00064 -0.00063 2.02322 D27 0.97981 0.00000 -0.00004 -0.00047 -0.00052 0.97929 D28 3.11069 0.00001 0.00000 -0.00039 -0.00039 3.11030 D29 -1.11729 0.00000 0.00000 -0.00052 -0.00052 -1.11781 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002383 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-4.715871D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003335 0.641557 -0.037212 2 1 0 -0.088984 1.097580 0.931429 3 1 0 0.965817 0.713160 -0.506725 4 6 0 -1.006421 0.026528 -0.614354 5 1 0 -0.873935 -0.422577 -1.584043 6 6 0 -2.386411 -0.113150 -0.021825 7 1 0 -2.414402 0.340024 0.963543 8 1 0 -3.100573 0.418215 -0.645611 9 6 0 -1.304880 -3.482758 0.702782 10 1 0 -1.344237 -3.900704 -0.286419 11 1 0 -0.699742 -4.007687 1.417063 12 6 0 -1.959406 -2.386450 1.020062 13 1 0 -1.891619 -1.995260 2.021022 14 6 0 -2.830452 -1.595816 0.076056 15 1 0 -2.811821 -2.046284 -0.910773 16 1 0 -3.858558 -1.623351 0.427804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073285 1.824464 0.000000 4 C 1.315660 2.092437 2.091118 0.000000 5 H 2.072358 3.042142 2.415616 1.076822 0.000000 6 C 2.506134 2.766358 3.486453 1.508301 2.196328 7 H 2.633987 2.445914 3.704970 2.137861 3.073239 8 H 3.170848 3.466737 4.079438 2.130697 2.558419 9 C 4.389647 4.744490 4.921860 3.760188 3.844476 10 H 4.744490 5.295437 5.164554 3.955352 3.741975 11 H 4.921860 5.164554 5.362969 4.527206 4.678674 12 C 3.760187 3.955351 4.527206 3.066261 3.437501 13 H 3.844475 3.741974 4.678673 3.437500 4.062698 14 C 3.612343 3.937219 4.481369 2.536879 2.821415 15 H 3.989073 4.548784 4.695565 2.764756 2.616318 16 H 4.501141 4.676195 5.441252 3.455847 3.794386 6 7 8 9 10 6 C 0.000000 7 H 1.084943 0.000000 8 H 1.086962 1.751091 0.000000 9 C 3.612343 3.989073 4.501141 0.000000 10 H 3.937220 4.548784 4.676195 1.074591 0.000000 11 H 4.481369 4.695565 5.441252 1.073285 1.824464 12 C 2.536879 2.764757 3.455847 1.315660 2.092437 13 H 2.821414 2.616318 3.794386 2.072358 3.042142 14 C 1.550822 2.169841 2.156406 2.506134 2.766358 15 H 2.169841 3.060306 2.495485 2.633987 2.445914 16 H 2.156406 2.495485 2.427911 3.170848 3.466737 11 12 13 14 15 11 H 0.000000 12 C 2.091118 0.000000 13 H 2.415616 1.076822 0.000000 14 C 3.486453 1.508301 2.196328 0.000000 15 H 3.704970 2.137861 3.073239 1.084943 0.000000 16 H 4.079438 2.130697 2.558419 1.086962 1.751091 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 -2.186463 -0.985982 -0.191383 2 1 0 -2.332031 -0.916680 -1.253811 3 1 0 -2.664507 -1.811035 0.301264 4 6 0 -1.459754 -0.110054 0.468623 5 1 0 -1.333054 -0.215460 1.532757 6 6 0 -0.760754 1.074687 -0.150053 7 1 0 -0.919097 1.079612 -1.223368 8 1 0 -1.188569 1.991658 0.246965 9 6 0 2.186463 -0.985981 0.191383 10 1 0 2.332032 -0.916679 1.253811 11 1 0 2.664508 -1.811034 -0.301264 12 6 0 1.459754 -0.110054 -0.468623 13 1 0 1.333054 -0.215461 -1.532757 14 6 0 0.760754 1.074687 0.150053 15 1 0 0.919097 1.079612 1.223368 16 1 0 1.188569 1.991658 -0.246965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7439991 2.1869645 1.7840853 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 218.7411137329 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) = -231.691667012 A.U. after 7 cycles Convg = 0.5967D-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 0.000001774 -0.000002451 -0.000002264 2 1 0.000000209 0.000001715 -0.000001705 3 1 -0.000001676 0.000002457 -0.000003148 4 6 0.000008784 -0.000002654 0.000014616 5 1 -0.000004218 0.000002418 -0.000003286 6 6 -0.000005907 0.000001815 -0.000005265 7 1 0.000000909 -0.000000023 0.000000474 8 1 0.000000719 0.000000057 0.000002965 9 6 0.000002070 0.000001346 0.000002871 10 1 -0.000001208 -0.000001429 0.000001544 11 1 -0.000003517 -0.000000955 0.000002337 12 6 0.000012576 -0.000003526 -0.000011281 13 1 -0.000005585 0.000000416 0.000001755 14 6 -0.000007188 0.000001971 0.000003220 15 1 0.000000876 -0.000000494 -0.000000194 16 1 0.000001385 -0.000000664 -0.000002637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014616 RMS 0.000004318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014669 RMS 0.000003905 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 6 7 8 9 10 Trust test= 1.22D+00 RLast= 2.80D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00192 0.00351 0.00664 0.01725 0.01895 Eigenvalues --- 0.03196 0.03196 0.03311 0.04126 0.04294 Eigenvalues --- 0.04597 0.05421 0.05560 0.09227 0.10278 Eigenvalues --- 0.12760 0.13280 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16490 0.21010 0.21963 Eigenvalues --- 0.22000 0.22487 0.30783 0.31581 0.33620 Eigenvalues --- 0.35451 0.35538 0.35565 0.35774 0.36446 Eigenvalues --- 0.36468 0.36759 0.36762 0.36829 0.36939 Eigenvalues --- 0.62856 0.630731000.000001000.000001000.00000 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=-1.49313957D-08. Quartic linear search produced a step of 0.28178. Iteration 1 RMS(Cart)= 0.00043966 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48624 0.00000 0.00000 -0.00001 0.00000 2.48624 R4 2.03490 0.00000 0.00000 0.00000 0.00001 2.03490 R5 2.85028 0.00000 -0.00001 -0.00001 -0.00001 2.85026 R6 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05406 0.00000 0.00001 -0.00001 0.00000 2.05406 R8 2.93063 0.00000 0.00001 -0.00001 0.00000 2.93063 R9 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R10 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.48624 0.00000 0.00000 -0.00001 0.00000 2.48624 R12 2.03490 0.00000 0.00000 0.00000 0.00001 2.03490 R13 2.85028 0.00000 -0.00001 -0.00001 -0.00001 2.85026 R14 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05406 0.00000 0.00001 -0.00001 0.00000 2.05406 A1 2.02980 0.00000 0.00000 0.00001 0.00000 2.02980 A2 2.12688 0.00000 0.00000 0.00002 0.00002 2.12689 A3 2.12650 0.00000 0.00000 -0.00002 -0.00002 2.12649 A4 2.08928 0.00000 -0.00002 0.00000 -0.00002 2.08926 A5 2.18115 0.00001 0.00002 0.00005 0.00007 2.18122 A6 2.01275 -0.00001 0.00000 -0.00005 -0.00005 2.01270 A7 1.91954 0.00000 0.00001 0.00000 0.00001 1.91954 A8 1.90754 0.00000 -0.00001 -0.00001 -0.00003 1.90751 A9 1.95552 0.00000 0.00005 -0.00003 0.00002 1.95553 A10 1.87556 0.00000 -0.00003 0.00001 -0.00002 1.87554 A11 1.91201 0.00000 0.00000 0.00002 0.00002 1.91203 A12 1.89174 0.00000 -0.00002 0.00002 0.00000 1.89174 A13 2.02980 0.00000 0.00000 0.00001 0.00000 2.02980 A14 2.12688 0.00000 0.00000 0.00002 0.00002 2.12689 A15 2.12650 0.00000 0.00000 -0.00002 -0.00002 2.12649 A16 2.08928 0.00000 -0.00002 0.00000 -0.00002 2.08926 A17 2.18115 0.00001 0.00002 0.00005 0.00007 2.18122 A18 2.01275 -0.00001 0.00000 -0.00005 -0.00005 2.01270 A19 1.95552 0.00000 0.00005 -0.00003 0.00002 1.95553 A20 1.91201 0.00000 0.00000 0.00002 0.00002 1.91203 A21 1.89174 0.00000 -0.00002 0.00002 0.00000 1.89174 A22 1.91954 0.00000 0.00001 0.00000 0.00001 1.91954 A23 1.90754 0.00000 -0.00001 -0.00001 -0.00003 1.90751 A24 1.87556 0.00000 -0.00003 0.00001 -0.00002 1.87554 D1 -3.13653 0.00000 0.00006 -0.00020 -0.00014 -3.13668 D2 0.00564 0.00000 0.00009 0.00000 0.00009 0.00573 D3 0.00198 0.00000 -0.00002 0.00000 -0.00002 0.00196 D4 -3.13903 0.00001 0.00001 0.00020 0.00021 -3.13882 D5 -0.03186 0.00000 -0.00014 -0.00016 -0.00030 -0.03216 D6 2.02322 0.00000 -0.00018 -0.00016 -0.00034 2.02289 D7 -2.16286 0.00000 -0.00018 -0.00017 -0.00035 -2.16321 D8 3.11030 0.00000 -0.00011 0.00003 -0.00008 3.11022 D9 -1.11781 0.00000 -0.00015 0.00003 -0.00011 -1.11792 D10 0.97929 0.00000 -0.00015 0.00002 -0.00012 0.97917 D11 1.11936 0.00000 0.00021 0.00030 0.00051 1.11988 D12 -1.01593 0.00000 0.00017 0.00031 0.00048 -1.01546 D13 -3.05754 0.00000 0.00021 0.00027 0.00048 -3.05705 D14 -1.01593 0.00000 0.00017 0.00031 0.00048 -1.01546 D15 3.13196 0.00000 0.00012 0.00032 0.00044 3.13240 D16 1.09035 0.00000 0.00017 0.00028 0.00045 1.09080 D17 -3.05754 0.00000 0.00021 0.00027 0.00048 -3.05705 D18 1.09035 0.00000 0.00017 0.00028 0.00045 1.09080 D19 -0.95126 0.00000 0.00022 0.00024 0.00046 -0.95080 D20 -3.13653 0.00000 0.00006 -0.00020 -0.00014 -3.13668 D21 0.00564 0.00000 0.00009 0.00000 0.00009 0.00573 D22 0.00198 0.00000 -0.00002 0.00000 -0.00002 0.00196 D23 -3.13903 0.00001 0.00001 0.00020 0.00021 -3.13882 D24 -2.16286 0.00000 -0.00018 -0.00017 -0.00035 -2.16321 D25 -0.03186 0.00000 -0.00014 -0.00016 -0.00030 -0.03216 D26 2.02322 0.00000 -0.00018 -0.00016 -0.00034 2.02289 D27 0.97929 0.00000 -0.00015 0.00002 -0.00012 0.97917 D28 3.11030 0.00000 -0.00011 0.00003 -0.00008 3.11022 D29 -1.11781 0.00000 -0.00015 0.00003 -0.00011 -1.11792 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001189 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-1.037057D-08 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) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0733 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5083 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2988 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8612 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8398 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.707 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9709 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3221 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9814 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.294 -DE/DX = 0.0 ! ! A9 A(4,6,14) 112.0428 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4617 -DE/DX = 0.0 ! ! A11 A(7,6,14) 109.5499 -DE/DX = 0.0 ! ! A12 A(8,6,14) 108.3889 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2988 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8612 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8398 -DE/DX = 0.0 ! ! A16 A(9,12,13) 119.707 -DE/DX = 0.0 ! ! A17 A(9,12,14) 124.9709 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3221 -DE/DX = 0.0 ! ! A19 A(6,14,12) 112.0428 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.5499 -DE/DX = 0.0 ! ! A21 A(6,14,16) 108.3889 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.9814 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.294 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4617 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7102 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3233 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1134 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8532 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -1.8253 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 115.9222 -DE/DX = 0.0 ! ! D7 D(1,4,6,14) -123.9228 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 178.2069 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -64.0456 -DE/DX = 0.0 ! ! D10 D(5,4,6,14) 56.1094 -DE/DX = 0.0 ! ! D11 D(4,6,14,12) 64.1349 -DE/DX = 0.0 ! ! D12 D(4,6,14,15) -58.2086 -DE/DX = 0.0 ! ! D13 D(4,6,14,16) -175.1841 -DE/DX = 0.0 ! ! D14 D(7,6,14,12) -58.2086 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) 179.4479 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 62.4724 -DE/DX = 0.0 ! ! D17 D(8,6,14,12) -175.1841 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) 62.4724 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) -54.503 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.7102 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.3233 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.1134 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.8532 -DE/DX = 0.0 ! ! D24 D(9,12,14,6) -123.9228 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) -1.8253 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) 115.9222 -DE/DX = 0.0 ! ! D27 D(13,12,14,6) 56.1094 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.2068 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -64.0457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003335 0.641557 -0.037212 2 1 0 -0.088984 1.097580 0.931429 3 1 0 0.965817 0.713160 -0.506725 4 6 0 -1.006421 0.026528 -0.614354 5 1 0 -0.873935 -0.422577 -1.584043 6 6 0 -2.386411 -0.113150 -0.021825 7 1 0 -2.414402 0.340024 0.963543 8 1 0 -3.100573 0.418215 -0.645611 9 6 0 -1.304880 -3.482758 0.702782 10 1 0 -1.344237 -3.900704 -0.286419 11 1 0 -0.699742 -4.007687 1.417063 12 6 0 -1.959406 -2.386450 1.020062 13 1 0 -1.891619 -1.995260 2.021022 14 6 0 -2.830452 -1.595816 0.076056 15 1 0 -2.811821 -2.046284 -0.910773 16 1 0 -3.858558 -1.623351 0.427804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073285 1.824464 0.000000 4 C 1.315660 2.092437 2.091118 0.000000 5 H 2.072358 3.042142 2.415616 1.076822 0.000000 6 C 2.506134 2.766358 3.486453 1.508301 2.196328 7 H 2.633987 2.445914 3.704970 2.137861 3.073239 8 H 3.170848 3.466737 4.079438 2.130697 2.558419 9 C 4.389647 4.744490 4.921860 3.760188 3.844476 10 H 4.744490 5.295437 5.164554 3.955352 3.741975 11 H 4.921860 5.164554 5.362969 4.527206 4.678674 12 C 3.760187 3.955351 4.527206 3.066261 3.437501 13 H 3.844475 3.741974 4.678673 3.437500 4.062698 14 C 3.612343 3.937219 4.481369 2.536879 2.821415 15 H 3.989073 4.548784 4.695565 2.764756 2.616318 16 H 4.501141 4.676195 5.441252 3.455847 3.794386 6 7 8 9 10 6 C 0.000000 7 H 1.084943 0.000000 8 H 1.086962 1.751091 0.000000 9 C 3.612343 3.989073 4.501141 0.000000 10 H 3.937220 4.548784 4.676195 1.074591 0.000000 11 H 4.481369 4.695565 5.441252 1.073285 1.824464 12 C 2.536879 2.764757 3.455847 1.315660 2.092437 13 H 2.821414 2.616318 3.794386 2.072358 3.042142 14 C 1.550822 2.169841 2.156406 2.506134 2.766358 15 H 2.169841 3.060306 2.495485 2.633987 2.445914 16 H 2.156406 2.495485 2.427911 3.170848 3.466737 11 12 13 14 15 11 H 0.000000 12 C 2.091118 0.000000 13 H 2.415616 1.076822 0.000000 14 C 3.486453 1.508301 2.196328 0.000000 15 H 3.704970 2.137861 3.073239 1.084943 0.000000 16 H 4.079438 2.130697 2.558419 1.086962 1.751091 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 -2.186463 -0.985982 -0.191383 2 1 0 -2.332031 -0.916680 -1.253811 3 1 0 -2.664507 -1.811035 0.301264 4 6 0 -1.459754 -0.110054 0.468623 5 1 0 -1.333054 -0.215460 1.532757 6 6 0 -0.760754 1.074687 -0.150053 7 1 0 -0.919097 1.079612 -1.223368 8 1 0 -1.188569 1.991658 0.246965 9 6 0 2.186463 -0.985981 0.191383 10 1 0 2.332032 -0.916679 1.253811 11 1 0 2.664508 -1.811034 -0.301264 12 6 0 1.459754 -0.110054 -0.468623 13 1 0 1.333054 -0.215461 -1.532757 14 6 0 0.760754 1.074687 0.150053 15 1 0 0.919097 1.079612 1.223368 16 1 0 1.188569 1.991658 -0.246965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7439991 2.1869645 1.7840853 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97731 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75497 -0.64665 -0.63627 -0.59998 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52384 -0.49998 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36009 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28445 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32441 0.33118 0.35706 0.36487 0.37662 Alpha virt. eigenvalues -- 0.38331 0.38906 0.44020 0.50061 0.52806 Alpha virt. eigenvalues -- 0.59280 0.61875 0.84678 0.90496 0.93241 Alpha virt. eigenvalues -- 0.94758 0.94783 1.01702 1.02383 1.05184 Alpha virt. eigenvalues -- 1.08800 1.09200 1.12179 1.12276 1.14999 Alpha virt. eigenvalues -- 1.19761 1.23002 1.27926 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35056 1.37259 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46233 1.48712 1.62131 1.62819 1.65826 Alpha virt. eigenvalues -- 1.72972 1.76959 1.97844 2.18701 2.25547 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187665 0.399981 0.396371 0.549002 -0.040201 -0.078362 2 H 0.399981 0.472009 -0.021819 -0.055071 0.002328 -0.001965 3 H 0.396371 -0.021819 0.467186 -0.051143 -0.002164 0.002631 4 C 0.549002 -0.055071 -0.051143 5.266754 0.398151 0.267091 5 H -0.040201 0.002328 -0.002164 0.398151 0.461004 -0.041255 6 C -0.078362 -0.001965 0.002631 0.267091 -0.041255 5.458622 7 H 0.001954 0.002359 0.000056 -0.050533 0.002267 0.391225 8 H 0.000535 0.000080 -0.000064 -0.048813 -0.000154 0.387699 9 C -0.000064 0.000000 0.000004 0.000697 0.000060 0.000846 10 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 11 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 12 C 0.000697 0.000027 0.000006 0.001753 0.000186 -0.090294 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000403 14 C 0.000846 0.000001 -0.000071 -0.090294 -0.000403 0.248418 15 H 0.000080 0.000004 0.000001 -0.001255 0.001944 -0.041200 16 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045025 7 8 9 10 11 12 1 C 0.001954 0.000535 -0.000064 0.000000 0.000004 0.000697 2 H 0.002359 0.000080 0.000000 0.000000 0.000000 0.000027 3 H 0.000056 -0.000064 0.000004 0.000000 0.000000 0.000006 4 C -0.050533 -0.048813 0.000697 0.000027 0.000006 0.001753 5 H 0.002267 -0.000154 0.000060 0.000028 0.000001 0.000186 6 C 0.391225 0.387699 0.000846 0.000001 -0.000071 -0.090294 7 H 0.501013 -0.023223 0.000080 0.000004 0.000001 -0.001255 8 H -0.023223 0.503814 -0.000049 0.000000 0.000001 0.003923 9 C 0.000080 -0.000049 5.187665 0.399981 0.396371 0.549002 10 H 0.000004 0.000000 0.399981 0.472009 -0.021819 -0.055071 11 H 0.000001 0.000001 0.396371 -0.021819 0.467186 -0.051143 12 C -0.001255 0.003923 0.549002 -0.055071 -0.051143 5.266754 13 H 0.001944 -0.000024 -0.040201 0.002328 -0.002164 0.398151 14 C -0.041200 -0.045025 -0.078362 -0.001965 0.002631 0.267091 15 H 0.002908 -0.001297 0.001954 0.002359 0.000056 -0.050533 16 H -0.001297 -0.001406 0.000535 0.000080 -0.000064 -0.048813 13 14 15 16 1 C 0.000060 0.000846 0.000080 -0.000049 2 H 0.000028 0.000001 0.000004 0.000000 3 H 0.000001 -0.000071 0.000001 0.000001 4 C 0.000186 -0.090294 -0.001255 0.003923 5 H 0.000019 -0.000403 0.001944 -0.000024 6 C -0.000403 0.248418 -0.041200 -0.045025 7 H 0.001944 -0.041200 0.002908 -0.001297 8 H -0.000024 -0.045025 -0.001297 -0.001406 9 C -0.040201 -0.078362 0.001954 0.000535 10 H 0.002328 -0.001965 0.002359 0.000080 11 H -0.002164 0.002631 0.000056 -0.000064 12 C 0.398151 0.267091 -0.050533 -0.048813 13 H 0.461004 -0.041255 0.002267 -0.000154 14 C -0.041255 5.458622 0.391225 0.387699 15 H 0.002267 0.391225 0.501013 -0.023223 16 H -0.000154 0.387699 -0.023223 0.503814 Mulliken atomic charges: 1 1 C -0.418519 2 H 0.202039 3 H 0.209003 4 C -0.190480 5 H 0.218214 6 C -0.457960 7 H 0.213698 8 H 0.224005 9 C -0.418519 10 H 0.202039 11 H 0.209003 12 C -0.190480 13 H 0.218214 14 C -0.457960 15 H 0.213698 16 H 0.224005 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007477 2 H 0.000000 3 H 0.000000 4 C 0.027734 5 H 0.000000 6 C -0.020257 7 H 0.000000 8 H 0.000000 9 C -0.007477 10 H 0.000000 11 H 0.000000 12 C 0.027734 13 H 0.000000 14 C -0.020257 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.7614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3802 Z= 0.0000 Tot= 0.3802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7363 YY= -38.3896 ZZ= -36.3682 XY= 0.0000 XZ= 0.6211 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9049 YY= 0.4418 ZZ= 2.4632 XY= 0.0000 XZ= 0.6211 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2346 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2131 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8665 YYZ= 0.0000 XYZ= 0.3101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.0726 YYYY= -250.3201 ZZZZ= -92.9478 XXXY= 0.0000 XXXZ= 8.4706 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2539 ZZZY= 0.0000 XXYY= -136.6537 XXZZ= -121.0102 YYZZ= -59.6739 XXYZ= 0.0000 YYXZ= -3.8734 ZZXY= 0.0000 N-N= 2.187411137329D+02 E-N=-9.757333008875D+02 KE= 2.312792935586D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,1,B8,4,A7,6,D6,0 H,9,B9,1,A8,4,D7,0 H,9,B10,1,A9,4,D8,0 C,9,B11,1,A10,4,D9,0 H,12,B12,9,A11,1,D10,0 C,12,B13,9,A12,1,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07459137 B2=1.07328467 B3=1.31566044 B4=1.07682155 B5=1.50830138 B6=1.08494267 B7=1.08696175 B8=4.38964656 B9=1.07459136 B10=1.07328467 B11=1.31566044 B12=1.07682155 B13=1.50830138 B14=1.08494267 B15=1.08696175 A1=116.29882272 A2=121.86120066 A3=119.70695009 A4=124.97089307 A5=109.98135042 A6=109.29399817 A7=53.5591867 A8=102.77709572 A9=113.80855663 A10=53.55916694 A11=119.70695005 A12=124.97089298 A13=109.98135008 A14=109.2939972 D1=179.83280888 D2=-179.71018563 D3=0.32326163 D4=-1.82527389 D5=115.92223461 D6=82.552104 D7=52.06002036 D8=178.68819377 D9=-68.29662441 D10=-97.48132543 D11=82.55212606 D12=-1.82530707 D13=115.9222002 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|22-Mar-2010|0||# opt rhf/3-21 g geom=connectivity||Transition_state_chair_IRC_1st_opt||0,1|C,0.00333 5275,0.6415570085,-0.0372124754|H,-0.0889835085,1.0975800909,0.9314292 585|H,0.9658171736,0.713159935,-0.5067245538|C,-1.0064213825,0.0265275 532,-0.6143542732|H,-0.8739345163,-0.4225770799,-1.5840433511|C,-2.386 4111643,-0.1131503487,-0.0218246611|H,-2.4144020402,0.3400244354,0.963 5431539|H,-3.1005734427,0.4182150013,-0.6456106348|C,-1.3048804582,-3. 4827582859,0.7027820437|H,-1.3442366641,-3.9007038749,-0.2864192374|H, -0.6997415388,-4.0076870044,1.4170625935|C,-1.959405973,-2.3864499812, 1.0200624414|H,-1.8916191263,-1.9952602705,2.0210220823|C,-2.83045249, -1.5958157144,0.0760558293|H,-2.8118205606,-2.0462840706,-0.9107732928 |H,-3.8585579861,-1.6233507973,0.4278039657||Version=IA32W-G03RevE.01| State=1-A|HF=-231.691667|RMSD=5.967e-009|RMSF=4.318e-006|Thermal=0.|Di pole=-0.1421087,0.0410951,-0.0221889|PG=C01 [X(C6H10)]||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 22 18:16:06 2010.