Entering Link 1 = C:\G03W\l1.exe PID= 396. 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 18-Mar-2011 ****************************************** %chk=chair_ts_opt_mod_redundant.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.13541 -1.17801 -0.15715 H -0.21482 -1.69438 0.71904 C 0.1822 0.20917 -0.11721 C 0.51099 -1.94247 -1.25379 H 0.5231 0.77764 -0.96224 H -0.11962 0.75372 0.75574 H 0.45599 -3.0131 -1.23405 H 0.86832 -1.48149 -2.1556 C 2.76981 -0.52808 -0.89697 H 3.09484 -0.09401 -1.82592 C 2.66907 -1.91122 -0.82748 C 2.47857 0.33158 0.15385 H 2.34983 -2.39994 0.07401 H 2.90614 -2.53191 -1.66903 H 2.57265 1.39451 0.04896 H 2.14982 -0.04509 1.10437 The following ModRedundant input section has been read: B 3 12 F B 4 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,9) 2.8124 estimate D2E/DX2 ! ! R5 R(1,11) 2.7215 estimate D2E/DX2 ! ! R6 R(1,12) 2.8046 estimate D2E/DX2 ! ! R7 R(1,13) 2.5397 estimate D2E/DX2 ! ! R8 R(1,16) 2.633 estimate D2E/DX2 ! ! R9 R(3,5) 1.074 estimate D2E/DX2 ! ! R10 R(3,6) 1.0722 estimate D2E/DX2 ! ! R11 R(3,9) 2.8013 estimate D2E/DX2 ! ! R12 R(3,12) 2.3156 Frozen ! ! R13 R(3,15) 2.6734 estimate D2E/DX2 ! ! R14 R(3,16) 2.3299 estimate D2E/DX2 ! ! R15 R(4,7) 1.0722 estimate D2E/DX2 ! ! R16 R(4,8) 1.074 estimate D2E/DX2 ! ! R17 R(4,9) 2.6889 estimate D2E/DX2 ! ! R18 R(4,11) 2.2 Frozen ! ! R19 R(4,13) 2.3138 estimate D2E/DX2 ! ! R20 R(4,14) 2.5013 estimate D2E/DX2 ! ! R21 R(5,9) 2.5994 estimate D2E/DX2 ! ! R22 R(5,12) 2.2953 estimate D2E/DX2 ! ! R23 R(6,12) 2.7002 estimate D2E/DX2 ! ! R24 R(7,11) 2.5054 estimate D2E/DX2 ! ! R25 R(8,9) 2.4716 estimate D2E/DX2 ! ! R26 R(8,11) 2.2784 estimate D2E/DX2 ! ! R27 R(9,10) 1.0756 estimate D2E/DX2 ! ! R28 R(9,11) 1.3885 estimate D2E/DX2 ! ! R29 R(9,12) 1.3885 estimate D2E/DX2 ! ! R30 R(11,13) 1.074 estimate D2E/DX2 ! ! R31 R(11,14) 1.0722 estimate D2E/DX2 ! ! R32 R(12,15) 1.0722 estimate D2E/DX2 ! ! R33 R(12,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8473 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.8473 estimate D2E/DX2 ! ! A3 A(3,1,4) 124.3054 estimate D2E/DX2 ! ! A4 A(1,3,5) 121.1212 estimate D2E/DX2 ! ! A5 A(1,3,6) 121.4197 estimate D2E/DX2 ! ! A6 A(5,3,6) 117.4591 estimate D2E/DX2 ! ! A7 A(1,4,7) 121.4197 estimate D2E/DX2 ! ! A8 A(1,4,8) 121.1212 estimate D2E/DX2 ! ! A9 A(7,4,8) 117.4591 estimate D2E/DX2 ! ! A10 A(10,9,11) 117.8473 estimate D2E/DX2 ! ! A11 A(10,9,12) 117.8473 estimate D2E/DX2 ! ! A12 A(11,9,12) 124.3054 estimate D2E/DX2 ! ! A13 A(9,11,13) 121.1212 estimate D2E/DX2 ! ! A14 A(9,11,14) 121.4197 estimate D2E/DX2 ! ! A15 A(13,11,14) 117.4591 estimate D2E/DX2 ! ! A16 A(9,12,15) 121.4197 estimate D2E/DX2 ! ! A17 A(9,12,16) 121.1212 estimate D2E/DX2 ! ! A18 A(15,12,16) 117.4591 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,3,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,3,6) -180.0 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -180.0 estimate D2E/DX2 ! ! D7 D(3,1,4,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,4,8) 0.0 estimate D2E/DX2 ! ! D9 D(10,9,11,13) 180.0 estimate D2E/DX2 ! ! D10 D(10,9,11,14) 0.0 estimate D2E/DX2 ! ! D11 D(12,9,11,13) 0.0 estimate D2E/DX2 ! ! D12 D(12,9,11,14) 180.0 estimate D2E/DX2 ! ! D13 D(10,9,12,15) 0.0 estimate D2E/DX2 ! ! D14 D(10,9,12,16) 180.0 estimate D2E/DX2 ! ! D15 D(11,9,12,15) 180.0 estimate D2E/DX2 ! ! D16 D(11,9,12,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135408 -1.178015 -0.157155 2 1 0 -0.214821 -1.694375 0.719041 3 6 0 0.182199 0.209171 -0.117212 4 6 0 0.510994 -1.942468 -1.253793 5 1 0 0.523103 0.777637 -0.962238 6 1 0 -0.119622 0.753720 0.755736 7 1 0 0.455992 -3.013099 -1.234048 8 1 0 0.868324 -1.481490 -2.155599 9 6 0 2.769813 -0.528079 -0.896973 10 1 0 3.094839 -0.094012 -1.825924 11 6 0 2.669067 -1.911224 -0.827480 12 6 0 2.478575 0.331579 0.153855 13 1 0 2.349831 -2.399936 0.074012 14 1 0 2.906139 -2.531912 -1.669033 15 1 0 2.572649 1.394506 0.048965 16 1 0 2.149822 -0.045090 1.104371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075643 0.000000 3 C 1.388549 2.116703 0.000000 4 C 1.388549 2.116703 2.455498 0.000000 5 H 2.150126 3.079299 1.073983 2.735712 0.000000 6 H 2.151745 2.450220 1.072225 3.421302 1.834422 7 H 2.151745 2.450220 3.421302 1.072225 3.801061 8 H 2.150126 3.079299 2.735712 1.073983 2.578166 9 C 2.812443 3.588842 2.801305 2.688880 2.599396 10 H 3.566243 4.471226 3.390441 3.228061 2.849482 11 C 2.721464 3.279568 3.344409 2.200000 3.442862 12 C 2.804645 3.417354 2.315557 3.320261 2.295322 13 H 2.539724 2.737027 3.397445 2.313799 3.808900 14 H 3.434497 4.018054 4.164317 2.501318 4.139026 15 H 3.549718 4.214283 2.673366 4.133158 2.367213 16 H 2.633027 2.908635 2.329905 3.441909 2.755715 6 7 8 9 10 6 H 0.000000 7 H 4.298778 0.000000 8 H 3.801061 1.834422 0.000000 9 C 3.566971 3.412142 2.471597 0.000000 10 H 4.209082 3.979309 2.644078 1.075643 0.000000 11 C 4.169567 2.505420 2.278431 1.388549 2.116703 12 C 2.700202 4.147769 3.348686 1.388549 2.116703 13 H 4.063064 2.381935 2.830118 2.150126 3.079299 14 H 5.082333 2.534557 2.343678 2.151745 2.450220 15 H 2.856301 5.055032 4.004520 2.151745 2.450220 16 H 2.431053 4.140814 3.785879 2.150126 3.079299 11 12 13 14 15 11 C 0.000000 12 C 2.455498 0.000000 13 H 1.073983 2.735712 0.000000 14 H 1.072225 3.421302 1.834422 0.000000 15 H 3.421302 1.072225 3.801061 4.298778 0.000000 16 H 2.735712 1.073983 2.578166 3.801061 1.834422 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 -1.377210 -0.118000 0.290150 2 1 0 -1.861241 -0.203426 1.246928 3 6 0 -1.219888 1.153182 -0.245960 4 6 0 -0.950788 -1.286159 -0.327619 5 1 0 -0.744115 1.299267 -1.197663 6 1 0 -1.567464 2.025241 0.272086 7 1 0 -1.096357 -2.245252 0.129128 8 1 0 -0.461572 -1.261935 -1.283401 9 6 0 1.366274 0.077792 -0.297044 10 1 0 1.824167 0.067115 -1.270301 11 6 0 1.144076 -1.141720 0.328645 12 6 0 1.036252 1.310181 0.251018 13 1 0 0.690329 -1.192321 1.300753 14 1 0 1.417803 -2.067449 -0.138009 15 1 0 1.229039 2.225032 -0.273910 16 1 0 0.577119 1.382069 1.219247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4630954 3.7719290 2.3428851 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 228.2768732518 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) = -231.579746402 A.U. after 13 cycles Convg = 0.4561D-08 -V/T = 2.0021 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 -- -11.17494 -11.17345 -11.16850 -11.16772 -11.15986 Alpha occ. eigenvalues -- -11.15925 -1.09234 -1.03345 -0.94796 -0.87560 Alpha occ. eigenvalues -- -0.76521 -0.74952 -0.65725 -0.64137 -0.61182 Alpha occ. eigenvalues -- -0.58365 -0.54026 -0.52214 -0.50848 -0.49993 Alpha occ. eigenvalues -- -0.46545 -0.31319 -0.26903 Alpha virt. eigenvalues -- 0.12310 0.18391 0.27203 0.28131 0.28865 Alpha virt. eigenvalues -- 0.29938 0.32703 0.35202 0.37028 0.37104 Alpha virt. eigenvalues -- 0.38926 0.39127 0.41602 0.52956 0.55243 Alpha virt. eigenvalues -- 0.58387 0.59670 0.87016 0.90164 0.92204 Alpha virt. eigenvalues -- 0.92949 0.98428 1.02132 1.02274 1.05673 Alpha virt. eigenvalues -- 1.05889 1.07399 1.10754 1.16659 1.17908 Alpha virt. eigenvalues -- 1.21538 1.28828 1.31072 1.31880 1.34467 Alpha virt. eigenvalues -- 1.36499 1.37316 1.41084 1.41558 1.43054 Alpha virt. eigenvalues -- 1.48774 1.55636 1.62887 1.63592 1.73061 Alpha virt. eigenvalues -- 1.74212 1.81842 2.03917 2.17728 2.26374 Alpha virt. eigenvalues -- 2.63252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289057 0.404154 0.463967 0.422846 -0.050421 -0.047063 2 H 0.404154 0.453637 -0.037488 -0.039696 0.001803 -0.001318 3 C 0.463967 -0.037488 5.318938 -0.091700 0.401515 0.392113 4 C 0.422846 -0.039696 -0.091700 5.365790 0.001545 0.002310 5 H -0.050421 0.001803 0.401515 0.001545 0.450303 -0.020939 6 H -0.047063 -0.001318 0.392113 0.002310 -0.020939 0.460786 7 H -0.046555 -0.001221 0.002304 0.391455 0.000006 -0.000044 8 H -0.049352 0.001818 0.001597 0.400589 0.001354 0.000008 9 C -0.044659 0.000180 -0.031378 -0.045912 -0.005680 0.000648 10 H 0.000230 0.000002 0.000270 0.000060 0.000293 -0.000004 11 C -0.041618 0.000085 -0.012574 0.068612 0.000253 0.000044 12 C -0.030679 0.000263 0.033411 -0.013533 -0.012285 -0.001958 13 H -0.006150 0.000521 0.000446 -0.016670 0.000028 0.000001 14 H 0.000976 -0.000008 0.000068 -0.006742 -0.000001 0.000000 15 H 0.000640 -0.000004 -0.002679 0.000058 -0.000697 -0.000059 16 H -0.004832 0.000247 -0.010791 0.000279 0.000651 -0.000558 7 8 9 10 11 12 1 C -0.046555 -0.049352 -0.044659 0.000230 -0.041618 -0.030679 2 H -0.001221 0.001818 0.000180 0.000002 0.000085 0.000263 3 C 0.002304 0.001597 -0.031378 0.000270 -0.012574 0.033411 4 C 0.391455 0.400589 -0.045912 0.000060 0.068612 -0.013533 5 H 0.000006 0.001354 -0.005680 0.000293 0.000253 -0.012285 6 H -0.000044 0.000008 0.000648 -0.000004 0.000044 -0.001958 7 H 0.455564 -0.020150 0.001015 -0.000008 -0.006201 0.000077 8 H -0.020150 0.451336 -0.008045 0.000606 -0.019179 0.000481 9 C 0.001015 -0.008045 5.297786 0.403939 0.422753 0.465090 10 H -0.000008 0.000606 0.403939 0.453759 -0.039944 -0.037454 11 C -0.006201 -0.019179 0.422753 -0.039944 5.363653 -0.091978 12 C 0.000077 0.000481 0.465090 -0.037454 -0.091978 5.321380 13 H -0.000741 0.001397 -0.049101 0.001817 0.398980 0.001548 14 H -0.000366 -0.000785 -0.046865 -0.001197 0.391465 0.002308 15 H 0.000000 0.000000 -0.047358 -0.001307 0.002319 0.392433 16 H -0.000001 0.000030 -0.050348 0.001806 0.001488 0.400644 13 14 15 16 1 C -0.006150 0.000976 0.000640 -0.004832 2 H 0.000521 -0.000008 -0.000004 0.000247 3 C 0.000446 0.000068 -0.002679 -0.010791 4 C -0.016670 -0.006742 0.000058 0.000279 5 H 0.000028 -0.000001 -0.000697 0.000651 6 H 0.000001 0.000000 -0.000059 -0.000558 7 H -0.000741 -0.000366 0.000000 -0.000001 8 H 0.001397 -0.000785 0.000000 0.000030 9 C -0.049101 -0.046865 -0.047358 -0.050348 10 H 0.001817 -0.001197 -0.001307 0.001806 11 C 0.398980 0.391465 0.002319 0.001488 12 C 0.001548 0.002308 0.392433 0.400644 13 H 0.448066 -0.019998 0.000007 0.001362 14 H -0.019998 0.455749 -0.000045 0.000005 15 H 0.000007 -0.000045 0.461143 -0.020810 16 H 0.001362 0.000005 -0.020810 0.448912 Mulliken atomic charges: 1 1 C -0.260541 2 H 0.217025 3 C -0.428020 4 C -0.439290 5 H 0.232275 6 H 0.216034 7 H 0.224865 8 H 0.238295 9 C -0.262065 10 H 0.217132 11 C -0.438159 12 C -0.429748 13 H 0.238488 14 H 0.225436 15 H 0.216358 16 H 0.231916 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043517 2 H 0.000000 3 C 0.020289 4 C 0.023870 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.044933 10 H 0.000000 11 C 0.025765 12 C 0.018526 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 589.9642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0247 Y= -0.1803 Z= 0.0161 Tot= 0.1827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3100 YY= -35.1642 ZZ= -37.5777 XY= -0.8178 XZ= -4.0307 YZ= -0.3260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9594 YY= 4.1864 ZZ= 1.7729 XY= -0.8178 XZ= -4.0307 YZ= -0.3260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4880 YYY= -0.5043 ZZZ= 0.1395 XYY= 0.0391 XXY= -0.0265 XXZ= 0.2591 XZZ= 0.2250 YZZ= 0.1090 YYZ= 0.0209 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.4381 YYYY= -310.8761 ZZZZ= -89.4188 XXXY= -4.3149 XXXZ= -20.4958 YYYX= -2.8063 YYYZ= -1.8818 ZZZX= -8.2189 ZZZY= -0.6948 XXYY= -119.6450 XXZZ= -80.3165 YYZZ= -70.9261 XXYZ= -0.2679 YYXZ= -8.1547 ZZXY= -0.3839 N-N= 2.282768732518D+02 E-N=-9.946433229323D+02 KE= 2.310907828374D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040029970 0.020608359 -0.011771790 2 1 0.001189297 -0.000333267 0.000786177 3 6 0.026540315 -0.023545561 -0.003841450 4 6 0.042128202 0.008388242 0.011434212 5 1 -0.021484939 -0.000561780 -0.002648532 6 1 -0.002678824 -0.000072817 -0.001149787 7 1 -0.008727282 0.000581982 -0.003386664 8 1 -0.024492413 -0.002242097 -0.005324836 9 6 0.039777487 0.011779465 0.028005406 10 1 -0.001116011 0.000171916 -0.000892351 11 6 -0.044805511 0.007063206 -0.003015260 12 6 -0.021026619 -0.022097650 -0.017984878 13 1 0.022619356 -0.000385880 0.003107109 14 1 0.008777051 -0.000468115 0.003149784 15 1 0.003558506 -0.000524609 0.001101768 16 1 0.019771356 0.001638606 0.002431093 ------------------------------------------------------------------- Cartesian Forces: Max 0.044805511 RMS 0.016749354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024392878 RMS 0.007263479 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01883 0.01901 0.02009 0.02051 0.02141 Eigenvalues --- 0.02145 0.02189 0.02240 0.02240 0.02301 Eigenvalues --- 0.02373 0.02473 0.02525 0.02661 0.09179 Eigenvalues --- 0.11631 0.13153 0.13481 0.14637 0.15636 Eigenvalues --- 0.15723 0.15816 0.16000 0.16000 0.16026 Eigenvalues --- 0.16106 0.33087 0.33337 0.33938 0.33971 Eigenvalues --- 0.35347 0.35639 0.36094 0.36226 0.36526 Eigenvalues --- 0.36526 0.39498 0.40948 0.43536 0.45291 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.88171566D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.02992460 RMS(Int)= 0.00080395 Iteration 2 RMS(Cart)= 0.00074960 RMS(Int)= 0.00053712 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00053712 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00001123 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00041 0.00000 0.00048 0.00048 2.03315 R2 2.62398 -0.02388 0.00000 -0.02722 -0.02757 2.59640 R3 2.62398 -0.00738 0.00000 -0.01075 -0.01102 2.61296 R4 5.31475 0.01036 0.00000 0.07009 0.07030 5.38504 R5 5.14282 -0.00368 0.00000 0.01757 0.01756 5.16038 R6 5.30001 -0.00492 0.00000 0.01801 0.01803 5.31804 R7 4.79938 0.00394 0.00000 0.06682 0.06737 4.86675 R8 4.97570 0.00025 0.00000 0.05458 0.05519 5.03089 R9 2.02953 -0.00676 0.00000 -0.00808 -0.00802 2.02151 R10 2.02621 -0.00124 0.00000 -0.00083 -0.00070 2.02551 R11 5.29370 -0.00523 0.00000 0.01628 0.01619 5.30989 R12 4.37577 0.00010 0.00000 0.00000 -0.00002 4.37575 R13 5.05193 0.00286 0.00000 0.01874 0.01851 5.07044 R14 4.40288 0.00674 0.00000 0.06428 0.06400 4.46688 R15 2.02621 -0.00081 0.00000 -0.00298 -0.00283 2.02339 R16 2.02953 -0.00692 0.00000 -0.00887 -0.00877 2.02077 R17 5.08125 -0.00240 0.00000 0.02787 0.02781 5.10905 R18 4.15740 -0.00658 0.00000 0.00000 0.00001 4.15741 R19 4.37245 0.00624 0.00000 0.07290 0.07261 4.44506 R20 4.72681 0.00132 0.00000 0.04607 0.04570 4.77250 R21 4.91215 0.00062 0.00000 0.05748 0.05823 4.97038 R22 4.33753 0.00801 0.00000 0.07305 0.07270 4.41023 R23 5.10264 0.00192 0.00000 0.00959 0.00935 5.11199 R24 4.73456 0.00129 0.00000 0.04614 0.04583 4.78039 R25 4.67064 0.00569 0.00000 0.08039 0.08097 4.75162 R26 4.30561 0.00729 0.00000 0.07889 0.07853 4.38414 R27 2.03267 0.00050 0.00000 0.00058 0.00058 2.03325 R28 2.62398 -0.00830 0.00000 -0.01126 -0.01146 2.61252 R29 2.62398 -0.02439 0.00000 -0.02759 -0.02791 2.59607 R30 2.02953 -0.00618 0.00000 -0.00824 -0.00817 2.02136 R31 2.02621 -0.00089 0.00000 -0.00304 -0.00285 2.02336 R32 2.02621 -0.00178 0.00000 -0.00146 -0.00133 2.02488 R33 2.02953 -0.00613 0.00000 -0.00756 -0.00751 2.02202 A1 2.05682 0.00319 0.00000 0.00980 0.00981 2.06663 A2 2.05682 0.00301 0.00000 0.00937 0.00938 2.06621 A3 2.16954 -0.00620 0.00000 -0.01916 -0.01986 2.14968 A4 2.11396 0.00083 0.00000 -0.00734 -0.00851 2.10545 A5 2.11917 -0.00018 0.00000 0.00383 0.00331 2.12248 A6 2.05005 -0.00065 0.00000 0.00351 0.00307 2.05312 A7 2.11917 0.00116 0.00000 0.00687 0.00571 2.12488 A8 2.11396 -0.00172 0.00000 -0.00976 -0.01136 2.10260 A9 2.05005 0.00057 0.00000 0.00289 0.00183 2.05188 A10 2.05682 0.00272 0.00000 0.00888 0.00888 2.06570 A11 2.05682 0.00295 0.00000 0.00944 0.00943 2.06626 A12 2.16954 -0.00566 0.00000 -0.01832 -0.01901 2.15053 A13 2.11396 -0.00117 0.00000 -0.00828 -0.00990 2.10406 A14 2.11917 0.00087 0.00000 0.00582 0.00459 2.12376 A15 2.05005 0.00029 0.00000 0.00246 0.00133 2.05138 A16 2.11917 -0.00009 0.00000 0.00386 0.00329 2.12247 A17 2.11396 0.00092 0.00000 -0.00672 -0.00780 2.10616 A18 2.05005 -0.00082 0.00000 0.00286 0.00237 2.05242 D1 -3.14159 0.00693 0.00000 0.03548 0.03540 -3.10619 D2 0.00000 -0.00522 0.00000 -0.03641 -0.03636 -0.03636 D3 0.00000 0.01509 0.00000 0.07576 0.07526 0.07526 D4 3.14159 0.00294 0.00000 0.00386 0.00350 -3.13809 D5 0.00000 0.01122 0.00000 0.05881 0.05878 0.05878 D6 3.14159 -0.00698 0.00000 -0.03737 -0.03736 3.10423 D7 3.14159 0.00307 0.00000 0.01854 0.01894 -3.12266 D8 0.00000 -0.01514 0.00000 -0.07764 -0.07721 -0.07721 D9 3.14159 -0.00723 0.00000 -0.03954 -0.03951 3.10208 D10 0.00000 0.01123 0.00000 0.05865 0.05865 0.05865 D11 0.00000 -0.01554 0.00000 -0.08069 -0.08022 -0.08022 D12 3.14159 0.00292 0.00000 0.01749 0.01794 -3.12365 D13 0.00000 -0.00531 0.00000 -0.03718 -0.03712 -0.03712 D14 3.14159 0.00688 0.00000 0.03484 0.03482 -3.10678 D15 3.14159 0.00300 0.00000 0.00398 0.00360 -3.13799 D16 0.00000 0.01519 0.00000 0.07600 0.07554 0.07554 Item Value Threshold Converged? Maximum Force 0.024889 0.000450 NO RMS Force 0.007223 0.000300 NO Maximum Displacement 0.091443 0.001800 NO RMS Displacement 0.030308 0.001200 NO Predicted change in Energy=-1.143775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116740 -1.178858 -0.155829 2 1 0 -0.223682 -1.695275 0.724498 3 6 0 0.184230 0.193069 -0.123839 4 6 0 0.508314 -1.930229 -1.248541 5 1 0 0.486792 0.744250 -0.989285 6 1 0 -0.123337 0.750714 0.738315 7 1 0 0.429950 -2.998066 -1.255259 8 1 0 0.819935 -1.451245 -2.152401 9 6 0 2.789608 -0.523086 -0.894883 10 1 0 3.108864 -0.088580 -1.825984 11 6 0 2.665966 -1.898000 -0.820136 12 6 0 2.480557 0.318021 0.146414 13 1 0 2.386100 -2.369660 0.098221 14 1 0 2.929368 -2.531812 -1.641923 15 1 0 2.583102 1.381043 0.059103 16 1 0 2.189804 -0.075375 1.098052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075895 0.000000 3 C 1.373958 2.109955 0.000000 4 C 1.382717 2.117524 2.424537 0.000000 5 H 2.128364 3.064818 1.069739 2.687102 0.000000 6 H 2.140182 2.448085 1.071856 3.396179 1.832184 7 H 2.148573 2.458442 3.394677 1.070730 3.752187 8 H 2.134239 3.070054 2.687555 1.069343 2.506796 9 C 2.849642 3.616122 2.809872 2.703595 2.630211 10 H 3.595960 4.493583 3.395602 3.238514 2.875575 11 C 2.730755 3.282843 3.319098 2.200007 3.429124 12 C 2.814183 3.420592 2.315549 3.300041 2.333791 13 H 2.575373 2.767306 3.386019 2.352223 3.806110 14 H 3.456853 4.030070 4.155158 2.525501 4.138199 15 H 3.561212 4.217170 2.683159 4.120583 2.428814 16 H 2.662234 2.930620 2.363770 3.431384 2.815850 6 7 8 9 10 6 H 0.000000 7 H 4.281800 0.000000 8 H 3.754280 1.830193 0.000000 9 C 3.574234 3.438514 2.514447 0.000000 10 H 4.210364 3.995925 2.683767 1.075950 0.000000 11 C 4.150260 2.529673 2.319989 1.382484 2.117047 12 C 2.705149 4.143201 3.342532 1.373781 2.109608 13 H 4.055086 2.460351 2.891653 2.135160 3.070550 14 H 5.075383 2.571769 2.424442 2.147691 2.456721 15 H 2.860674 5.053733 4.002670 2.139730 2.447401 16 H 2.482429 4.144549 3.786160 2.128850 3.065099 11 12 13 14 15 11 C 0.000000 12 C 2.424736 0.000000 13 H 1.069658 2.689772 0.000000 14 H 1.070715 3.394278 1.830173 0.000000 15 H 3.395887 1.071520 3.756077 4.280634 0.000000 16 H 2.688520 1.070006 2.510366 3.753465 1.831735 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 -1.397591 -0.071351 0.295596 2 1 0 -1.870381 -0.139166 1.259661 3 6 0 -1.181305 1.175222 -0.240161 4 6 0 -0.996007 -1.240793 -0.323309 5 1 0 -0.743456 1.283122 -1.210206 6 1 0 -1.500691 2.066098 0.263036 7 1 0 -1.191545 -2.201667 0.106748 8 1 0 -0.553784 -1.214995 -1.296586 9 6 0 1.386748 0.036476 -0.301299 10 1 0 1.834020 0.010037 -1.279520 11 6 0 1.105034 -1.163620 0.324535 12 6 0 1.081395 1.259677 0.244423 13 1 0 0.693762 -1.178602 1.311855 14 1 0 1.368649 -2.103146 -0.116180 15 1 0 1.308717 2.174476 -0.265107 16 1 0 0.665070 1.330185 1.227590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5522529 3.7217443 2.3494066 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 228.7909159732 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) = -231.591182200 A.U. after 12 cycles Convg = 0.6083D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034102033 0.013145768 -0.005552373 2 1 0.001291773 -0.000381201 0.000375039 3 6 0.021158506 -0.012085334 -0.000997150 4 6 0.041899911 0.001944679 0.007411533 5 1 -0.017327588 0.001895394 -0.003326674 6 1 -0.001795369 0.000601347 -0.000856528 7 1 -0.007023899 -0.000464073 -0.002765997 8 1 -0.019622128 -0.001527474 -0.007216860 9 6 0.033980923 0.010822506 0.017549378 10 1 -0.001160639 -0.000196446 -0.000641694 11 6 -0.042654126 -0.000348282 -0.005632279 12 6 -0.018237597 -0.012061097 -0.010203919 13 1 0.018315760 -0.002248643 0.004381676 14 1 0.007211823 -0.001046343 0.001820584 15 1 0.002376103 0.000215942 0.001255226 16 1 0.015688580 0.001733258 0.004400036 ------------------------------------------------------------------- Cartesian Forces: Max 0.042654126 RMS 0.013919704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012110805 RMS 0.004887750 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.00D+00 RLast= 3.04D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41466. Iteration 1 RMS(Cart)= 0.04312571 RMS(Int)= 0.00222661 Iteration 2 RMS(Cart)= 0.00146460 RMS(Int)= 0.00187102 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00187101 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00187101 Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00003494 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00003845 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00004431 Iteration 4 RMS(Cart)= 0.00000387 RMS(Int)= 0.00004950 Iteration 5 RMS(Cart)= 0.00000270 RMS(Int)= 0.00005350 Iteration 6 RMS(Cart)= 0.00000189 RMS(Int)= 0.00005644 Iteration 7 RMS(Cart)= 0.00000132 RMS(Int)= 0.00005855 Iteration 8 RMS(Cart)= 0.00000092 RMS(Int)= 0.00006005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 0.00008 0.00067 0.00000 0.00067 2.03382 R2 2.59640 -0.01084 -0.03901 0.00000 -0.04027 2.55614 R3 2.61296 0.00174 -0.01559 0.00000 -0.01650 2.59645 R4 5.38504 0.00616 0.09944 0.00000 0.09997 5.48501 R5 5.16038 -0.00284 0.02484 0.00000 0.02472 5.18510 R6 5.31804 -0.00287 0.02550 0.00000 0.02556 5.34359 R7 4.86675 0.00517 0.09530 0.00000 0.09737 4.96412 R8 5.03089 0.00208 0.07808 0.00000 0.08038 5.11128 R9 2.02151 -0.00283 -0.01135 0.00000 -0.01113 2.01038 R10 2.02551 -0.00004 -0.00099 0.00000 -0.00058 2.02493 R11 5.30989 -0.00310 0.02290 0.00000 0.02261 5.33250 R12 4.37575 -0.00193 -0.00002 0.00000 0.00000 4.37575 R13 5.07044 0.00112 0.02618 0.00000 0.02543 5.09587 R14 4.46688 0.00522 0.09053 0.00000 0.08948 4.55636 R15 2.02339 0.00130 -0.00400 0.00000 -0.00345 2.01993 R16 2.02077 -0.00212 -0.01240 0.00000 -0.01203 2.00873 R17 5.10905 -0.00189 0.03934 0.00000 0.03904 5.14810 R18 4.15741 -0.00947 0.00002 0.00000 0.00000 4.15741 R19 4.44506 0.00391 0.10272 0.00000 0.10165 4.54671 R20 4.77250 -0.00060 0.06465 0.00000 0.06340 4.83590 R21 4.97038 0.00252 0.08238 0.00000 0.08515 5.05553 R22 4.41023 0.00620 0.10284 0.00000 0.10156 4.51178 R23 5.11199 0.00033 0.01322 0.00000 0.01247 5.12446 R24 4.78039 -0.00061 0.06484 0.00000 0.06380 4.84419 R25 4.75162 0.00669 0.11455 0.00000 0.11675 4.86836 R26 4.38414 0.00478 0.11110 0.00000 0.10977 4.49392 R27 2.03325 0.00013 0.00082 0.00000 0.00082 2.03407 R28 2.61252 0.00128 -0.01622 0.00000 -0.01692 2.59560 R29 2.59607 -0.01114 -0.03948 0.00000 -0.04061 2.55546 R30 2.02136 -0.00177 -0.01156 0.00000 -0.01131 2.01005 R31 2.02336 0.00129 -0.00404 0.00000 -0.00338 2.01997 R32 2.02488 -0.00024 -0.00189 0.00000 -0.00149 2.02339 R33 2.02202 -0.00252 -0.01063 0.00000 -0.01049 2.01153 A1 2.06663 0.00226 0.01388 0.00000 0.01393 2.08057 A2 2.06621 0.00149 0.01328 0.00000 0.01334 2.07955 A3 2.14968 -0.00395 -0.02810 0.00000 -0.03044 2.11924 A4 2.10545 0.00022 -0.01204 0.00000 -0.01597 2.08948 A5 2.12248 0.00017 0.00468 0.00000 0.00285 2.12534 A6 2.05312 -0.00096 0.00435 0.00000 0.00283 2.05595 A7 2.12488 0.00013 0.00808 0.00000 0.00403 2.12892 A8 2.10260 -0.00192 -0.01607 0.00000 -0.02147 2.08114 A9 2.05188 0.00052 0.00259 0.00000 -0.00113 2.05075 A10 2.06570 0.00132 0.01256 0.00000 0.01254 2.07824 A11 2.06626 0.00212 0.01334 0.00000 0.01334 2.07959 A12 2.15053 -0.00364 -0.02689 0.00000 -0.02917 2.12136 A13 2.10406 -0.00166 -0.01401 0.00000 -0.01946 2.08460 A14 2.12376 0.00006 0.00649 0.00000 0.00219 2.12595 A15 2.05138 0.00029 0.00188 0.00000 -0.00206 2.04932 A16 2.12247 0.00023 0.00466 0.00000 0.00268 2.12515 A17 2.10616 0.00026 -0.01103 0.00000 -0.01468 2.09148 A18 2.05242 -0.00106 0.00335 0.00000 0.00166 2.05408 D1 -3.10619 0.00532 0.05009 0.00000 0.04962 -3.05657 D2 -0.03636 -0.00430 -0.05143 0.00000 -0.05107 -0.08743 D3 0.07526 0.01097 0.10647 0.00000 0.10446 0.17972 D4 -3.13809 0.00136 0.00495 0.00000 0.00376 -3.13433 D5 0.05878 0.00973 0.08316 0.00000 0.08275 0.14153 D6 3.10423 -0.00622 -0.05286 0.00000 -0.05255 3.05168 D7 -3.12266 0.00410 0.02679 0.00000 0.02796 -3.09470 D8 -0.07721 -0.01186 -0.10923 0.00000 -0.10734 -0.18455 D9 3.10208 -0.00638 -0.05590 0.00000 -0.05548 3.04660 D10 0.05865 0.00973 0.08297 0.00000 0.08266 0.14132 D11 -0.08022 -0.01211 -0.11348 0.00000 -0.11143 -0.19165 D12 -3.12365 0.00400 0.02538 0.00000 0.02672 -3.09693 D13 -0.03712 -0.00431 -0.05251 0.00000 -0.05212 -0.08924 D14 -3.10678 0.00529 0.04925 0.00000 0.04897 -3.05781 D15 -3.13799 0.00144 0.00510 0.00000 0.00389 -3.13410 D16 0.07554 0.01104 0.10686 0.00000 0.10498 0.18051 Item Value Threshold Converged? Maximum Force 0.012391 0.000450 NO RMS Force 0.004447 0.000300 NO Maximum Displacement 0.131509 0.001800 NO RMS Displacement 0.043851 0.001200 NO Predicted change in Energy=-1.034535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090052 -1.180052 -0.154534 2 1 0 -0.238178 -1.696256 0.730970 3 6 0 0.187379 0.168941 -0.134314 4 6 0 0.504508 -1.911952 -1.240988 5 1 0 0.435542 0.693220 -1.026121 6 1 0 -0.128026 0.744760 0.712543 7 1 0 0.393097 -2.974170 -1.283811 8 1 0 0.750343 -1.407436 -2.143731 9 6 0 2.817921 -0.516414 -0.891477 10 1 0 3.130567 -0.081251 -1.825013 11 6 0 2.661468 -1.878524 -0.809216 12 6 0 2.483568 0.297418 0.135448 13 1 0 2.437883 -2.323244 0.130800 14 1 0 2.961582 -2.529037 -1.602541 15 1 0 2.597746 1.360187 0.072587 16 1 0 2.246858 -0.119279 1.085923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076252 0.000000 3 C 1.352650 2.099708 0.000000 4 C 1.373985 2.118189 2.378111 0.000000 5 H 2.094797 3.041523 1.063848 2.614927 0.000000 6 H 2.122329 2.443569 1.071548 3.357752 1.828447 7 H 2.141487 2.467978 3.353030 1.068903 3.676677 8 H 2.108221 3.053604 2.615272 1.062976 2.400189 9 C 2.902545 3.655695 2.821836 2.724255 2.675270 10 H 3.639037 4.526559 3.403441 3.254034 2.915680 11 C 2.743838 3.288364 3.281573 2.200005 3.408175 12 C 2.827707 3.425972 2.315548 3.269950 2.387533 13 H 2.626902 2.813294 3.368388 2.406014 3.800906 14 H 3.487430 4.046883 4.138958 2.559048 4.134740 15 H 3.576719 4.221111 2.696617 4.100490 2.515378 16 H 2.704770 2.964499 2.411121 3.415256 2.898577 6 7 8 9 10 6 H 0.000000 7 H 4.252933 0.000000 8 H 3.682633 1.822566 0.000000 9 C 3.583580 3.474804 2.576226 0.000000 10 H 4.211878 4.019406 2.743322 1.076384 0.000000 11 C 4.120515 2.563433 2.378078 1.373532 2.117095 12 C 2.711748 4.133722 3.332455 1.352291 2.098906 13 H 4.041653 2.570211 2.976574 2.110477 3.054758 14 H 5.061920 2.626185 2.537805 2.139369 2.463677 15 H 2.866728 5.048460 3.998087 2.121209 2.441828 16 H 2.554614 4.147587 3.785442 2.096173 3.042357 11 12 13 14 15 11 C 0.000000 12 C 2.378815 0.000000 13 H 1.063671 2.621064 0.000000 14 H 1.068925 3.352305 1.822384 0.000000 15 H 3.357214 1.070731 3.687357 4.250234 0.000000 16 H 2.618854 1.064457 2.409608 3.680435 1.827235 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 -1.423383 -0.036812 0.303315 2 1 0 -1.879356 -0.091719 1.276656 3 6 0 -1.154383 1.175878 -0.232115 4 6 0 -1.028655 -1.197381 -0.317252 5 1 0 -0.776088 1.242181 -1.224218 6 1 0 -1.453808 2.084636 0.250293 7 1 0 -1.272894 -2.160869 0.075932 8 1 0 -0.654416 -1.153343 -1.311195 9 6 0 1.413845 0.009123 -0.307251 10 1 0 1.847449 -0.028129 -1.291733 11 6 0 1.077191 -1.166211 0.318721 12 6 0 1.113266 1.210861 0.235122 13 1 0 0.729955 -1.142382 1.323836 14 1 0 1.347935 -2.117760 -0.086065 15 1 0 1.368034 2.129145 -0.253051 16 1 0 0.755905 1.265496 1.236310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6929946 3.6514295 2.3594819 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 229.6444274763 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) = -231.601110379 A.U. after 12 cycles Convg = 0.5315D-08 -V/T = 2.0008 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026557343 -0.000111003 0.004889330 2 1 0.001405857 -0.000465298 -0.000172568 3 6 0.013168475 0.007711221 0.003732014 4 6 0.041414347 -0.008735968 0.000849479 5 1 -0.011332688 0.005838660 -0.004768373 6 1 -0.000466802 0.001644699 -0.000527138 7 1 -0.004629648 -0.002072735 -0.002157588 8 1 -0.012848842 -0.000378917 -0.010568054 9 6 0.027077160 0.009246141 -0.000255253 10 1 -0.001195149 -0.000691194 -0.000320759 11 6 -0.039090218 -0.012422824 -0.010016854 12 6 -0.014625726 0.004798779 0.003182430 13 1 0.012259992 -0.005281276 0.006715864 14 1 0.005081834 -0.002120037 0.000046949 15 1 0.000650762 0.001262206 0.001610154 16 1 0.009687990 0.001777546 0.007760367 ------------------------------------------------------------------- Cartesian Forces: Max 0.041414347 RMS 0.011665629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016674309 RMS 0.005102158 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.01770 0.01910 0.01997 0.02020 0.02054 Eigenvalues --- 0.02180 0.02187 0.02248 0.02250 0.02265 Eigenvalues --- 0.02397 0.02502 0.02529 0.02673 0.10465 Eigenvalues --- 0.11348 0.13819 0.14563 0.14704 0.15401 Eigenvalues --- 0.15486 0.15548 0.15949 0.15956 0.16040 Eigenvalues --- 0.16346 0.32968 0.33103 0.33505 0.33590 Eigenvalues --- 0.34856 0.35171 0.35910 0.36523 0.36526 Eigenvalues --- 0.36816 0.41048 0.43931 0.45124 0.50566 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15751479D-02. Quartic linear search produced a step of 0.65991. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.04768334 RMS(Int)= 0.00683869 Iteration 2 RMS(Cart)= 0.00921992 RMS(Int)= 0.00232497 Iteration 3 RMS(Cart)= 0.00005497 RMS(Int)= 0.00232416 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00232416 Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00004422 Iteration 2 RMS(Cart)= 0.00001154 RMS(Int)= 0.00004858 Iteration 3 RMS(Cart)= 0.00000816 RMS(Int)= 0.00005599 Iteration 4 RMS(Cart)= 0.00000577 RMS(Int)= 0.00006267 Iteration 5 RMS(Cart)= 0.00000408 RMS(Int)= 0.00006790 Iteration 6 RMS(Cart)= 0.00000289 RMS(Int)= 0.00007180 Iteration 7 RMS(Cart)= 0.00000205 RMS(Int)= 0.00007464 Iteration 8 RMS(Cart)= 0.00000145 RMS(Int)= 0.00007668 Iteration 9 RMS(Cart)= 0.00000102 RMS(Int)= 0.00007815 Iteration 10 RMS(Cart)= 0.00000073 RMS(Int)= 0.00007919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03382 -0.00035 0.00045 -0.00129 -0.00084 2.03298 R2 2.55614 0.01126 -0.02657 0.04017 0.01303 2.56917 R3 2.59645 0.01660 -0.01089 0.04251 0.03130 2.62775 R4 5.48501 -0.00066 0.06597 0.00196 0.06833 5.55334 R5 5.18510 -0.00136 0.01632 0.03032 0.04623 5.23134 R6 5.34359 0.00046 0.01686 0.01369 0.02997 5.37356 R7 4.96412 0.00732 0.06426 0.15827 0.22382 5.18795 R8 5.11128 0.00528 0.05305 0.11708 0.17178 5.28305 R9 2.01038 0.00290 -0.00735 0.01105 0.00387 2.01425 R10 2.02493 0.00165 -0.00038 0.00275 0.00269 2.02762 R11 5.33250 0.00039 0.01492 0.01449 0.02847 5.36096 R12 4.37575 -0.00527 0.00000 0.00000 0.00003 4.37578 R13 5.09587 -0.00136 0.01678 -0.01530 0.00097 5.09683 R14 4.55636 0.00286 0.05905 0.10521 0.16340 4.71976 R15 2.01993 0.00426 -0.00228 0.00557 0.00360 2.02353 R16 2.00873 0.00489 -0.00794 0.01402 0.00641 2.01515 R17 5.14810 -0.00083 0.02576 0.03853 0.06376 5.21185 R18 4.15741 -0.01381 0.00000 0.00000 0.00000 4.15741 R19 4.54671 0.00036 0.06708 0.10037 0.16652 4.71323 R20 4.83590 -0.00312 0.04184 0.04855 0.08972 4.92562 R21 5.05553 0.00583 0.05619 0.12735 0.18568 5.24121 R22 4.51178 0.00345 0.06702 0.11467 0.18045 4.69223 R23 5.12446 -0.00193 0.00823 -0.02386 -0.01623 5.10823 R24 4.84419 -0.00310 0.04210 0.04874 0.09029 4.93448 R25 4.86836 0.00850 0.07704 0.17856 0.25700 5.12536 R26 4.49392 0.00102 0.07244 0.11123 0.18248 4.67639 R27 2.03407 -0.00035 0.00054 -0.00133 -0.00079 2.03328 R28 2.59560 0.01667 -0.01116 0.04293 0.03156 2.62716 R29 2.55546 0.01122 -0.02680 0.04032 0.01301 2.56847 R30 2.01005 0.00476 -0.00747 0.01317 0.00592 2.01596 R31 2.01997 0.00431 -0.00223 0.00575 0.00389 2.02386 R32 2.02339 0.00195 -0.00098 0.00429 0.00358 2.02697 R33 2.01153 0.00278 -0.00692 0.01044 0.00361 2.01514 A1 2.08057 0.00034 0.00920 -0.00801 0.00048 2.08105 A2 2.07955 -0.00114 0.00880 -0.01786 -0.00966 2.06989 A3 2.11924 0.00068 -0.02009 0.02218 -0.00026 2.11898 A4 2.08948 0.00045 -0.01054 0.01042 -0.00372 2.08576 A5 2.12534 0.00052 0.00188 0.00205 0.00179 2.12713 A6 2.05595 -0.00170 0.00187 -0.01862 -0.01869 2.03726 A7 2.12892 -0.00115 0.00266 -0.00652 -0.01011 2.11881 A8 2.08114 -0.00128 -0.01417 -0.00062 -0.02195 2.05919 A9 2.05075 0.00006 -0.00074 -0.01199 -0.01927 2.03148 A10 2.07824 -0.00114 0.00828 -0.01773 -0.01009 2.06816 A11 2.07959 0.00033 0.00880 -0.00802 0.00008 2.07968 A12 2.12136 0.00069 -0.01925 0.02214 0.00061 2.12197 A13 2.08460 -0.00144 -0.01284 -0.00216 -0.02212 2.06248 A14 2.12595 -0.00093 0.00145 -0.00531 -0.01027 2.11568 A15 2.04932 -0.00006 -0.00136 -0.01177 -0.01981 2.02951 A16 2.12515 0.00060 0.00177 0.00226 0.00174 2.12689 A17 2.09148 0.00034 -0.00969 0.00900 -0.00405 2.08743 A18 2.05408 -0.00165 0.00110 -0.01758 -0.01862 2.03546 D1 -3.05657 0.00252 0.03275 0.01167 0.04381 -3.01275 D2 -0.08743 -0.00266 -0.03370 -0.03251 -0.06606 -0.15349 D3 0.17972 0.00408 0.06893 0.05827 0.12588 0.30560 D4 -3.13433 -0.00109 0.00248 0.01409 0.01601 -3.11832 D5 0.14153 0.00710 0.05461 0.06705 0.12033 0.26186 D6 3.05168 -0.00499 -0.03468 -0.03187 -0.06577 2.98591 D7 -3.09470 0.00561 0.01845 0.02100 0.03930 -3.05539 D8 -0.18455 -0.00647 -0.07084 -0.07792 -0.14679 -0.33135 D9 3.04660 -0.00500 -0.03661 -0.03236 -0.06805 2.97855 D10 0.14132 0.00709 0.05455 0.06520 0.11845 0.25976 D11 -0.19165 -0.00648 -0.07353 -0.07654 -0.14793 -0.33958 D12 -3.09693 0.00561 0.01763 0.02102 0.03856 -3.05837 D13 -0.08924 -0.00257 -0.03439 -0.03191 -0.06605 -0.15529 D14 -3.05781 0.00255 0.03232 0.01327 0.04505 -3.01275 D15 -3.13410 -0.00100 0.00257 0.01282 0.01489 -3.11921 D16 0.18051 0.00412 0.06928 0.05800 0.12600 0.30651 Item Value Threshold Converged? Maximum Force 0.012687 0.000450 NO RMS Force 0.003923 0.000300 NO Maximum Displacement 0.185759 0.001800 NO RMS Displacement 0.050178 0.001200 NO Predicted change in Energy=-9.692574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066375 -1.170566 -0.168530 2 1 0 -0.224743 -1.682164 0.731957 3 6 0 0.189382 0.183313 -0.152860 4 6 0 0.504599 -1.925549 -1.250925 5 1 0 0.360978 0.705447 -1.066133 6 1 0 -0.126933 0.771311 0.687062 7 1 0 0.337761 -2.982223 -1.298134 8 1 0 0.652043 -1.426833 -2.181885 9 6 0 2.843807 -0.515031 -0.870036 10 1 0 3.127743 -0.073657 -1.809329 11 6 0 2.660256 -1.891899 -0.812708 12 6 0 2.481073 0.294885 0.159440 13 1 0 2.528873 -2.343039 0.145038 14 1 0 3.016209 -2.532372 -1.593791 15 1 0 2.601993 1.359616 0.111940 16 1 0 2.312895 -0.124327 1.125419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075806 0.000000 3 C 1.359546 2.105803 0.000000 4 C 1.390547 2.126734 2.398418 0.000000 5 H 2.100454 3.045798 1.065897 2.641385 0.000000 6 H 2.130796 2.455835 1.072970 3.380485 1.821013 7 H 2.152152 2.475446 3.369613 1.070806 3.695034 8 H 2.112411 3.053592 2.631268 1.066369 2.424095 9 C 2.938702 3.653023 2.836900 2.757994 2.773528 10 H 3.642445 4.503841 3.382882 3.259172 2.968893 11 C 2.768304 3.279206 3.293497 2.200006 3.478089 12 C 2.843568 3.399696 2.315562 3.290274 2.483020 13 H 2.745344 2.891994 3.456069 2.494132 3.931916 14 H 3.547874 4.078692 4.176384 2.606526 4.220444 15 H 3.593028 4.198486 2.697128 4.129016 2.614946 16 H 2.795670 3.003544 2.497588 3.487313 3.049820 6 7 8 9 10 6 H 0.000000 7 H 4.271529 0.000000 8 H 3.697228 1.816323 0.000000 9 C 3.592287 3.542679 2.712224 0.000000 10 H 4.187941 4.062644 2.845869 1.075965 0.000000 11 C 4.136474 2.611212 2.474641 1.390231 2.125512 12 C 2.703157 4.178247 3.433870 1.359177 2.104770 13 H 4.128713 2.700421 3.126738 2.114514 3.054225 14 H 5.098623 2.732007 2.675323 2.150165 2.470663 15 H 2.850246 5.095746 4.102223 2.130036 2.453968 16 H 2.635732 4.235840 3.923418 2.101514 3.046193 11 12 13 14 15 11 C 0.000000 12 C 2.399833 0.000000 13 H 1.066801 2.638396 0.000000 14 H 1.070981 3.369506 1.815728 0.000000 15 H 3.380934 1.072628 3.703525 4.269505 0.000000 16 H 2.645998 1.066366 2.435257 3.699654 1.820111 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 -1.437964 -0.013449 0.316770 2 1 0 -1.835515 -0.055038 1.315560 3 6 0 -1.139778 1.195324 -0.229415 4 6 0 -1.051872 -1.200561 -0.295862 5 1 0 -0.858608 1.252552 -1.255965 6 1 0 -1.415589 2.116101 0.247412 7 1 0 -1.353102 -2.152141 0.091929 8 1 0 -0.796852 -1.169600 -1.330825 9 6 0 1.431238 -0.000483 -0.318432 10 1 0 1.814314 -0.037910 -1.323197 11 6 0 1.066656 -1.192432 0.297262 12 6 0 1.129577 1.205654 0.230747 13 1 0 0.832506 -1.170744 1.337823 14 1 0 1.372090 -2.138753 -0.100466 15 1 0 1.390841 2.128080 -0.250295 16 1 0 0.862779 1.263132 1.261597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6163059 3.5914201 2.3208223 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 227.8250030639 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) = -231.611131251 A.U. after 12 cycles Convg = 0.5216D-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 -0.011564154 0.000877242 0.002021610 2 1 0.000235353 -0.000014019 -0.000057396 3 6 0.005906747 -0.000247960 0.001788428 4 6 0.033764423 -0.000617310 0.006073788 5 1 -0.004454934 0.004311025 -0.002886681 6 1 0.000317502 -0.000108154 -0.000066441 7 1 -0.001215976 -0.001409298 0.000127724 8 1 -0.005331766 -0.001025905 -0.006823450 9 6 0.011935722 0.004449235 0.000577891 10 1 -0.000233407 -0.000096478 0.000032517 11 6 -0.033152559 -0.002177356 -0.007057901 12 6 -0.005904018 -0.000083343 -0.001283654 13 1 0.005049474 -0.004426420 0.003634143 14 1 0.001448276 -0.000533323 -0.001005732 15 1 -0.000167112 0.000082726 -0.000168560 16 1 0.003366429 0.001019338 0.005093712 ------------------------------------------------------------------- Cartesian Forces: Max 0.033764423 RMS 0.007817437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010961616 RMS 0.002973730 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.03D+00 RLast= 6.81D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01525 0.01932 0.02015 0.02037 0.02073 Eigenvalues --- 0.02227 0.02251 0.02275 0.02277 0.02373 Eigenvalues --- 0.02453 0.02529 0.02673 0.02737 0.10766 Eigenvalues --- 0.11138 0.13967 0.14676 0.14959 0.15229 Eigenvalues --- 0.15307 0.15439 0.15837 0.15848 0.16041 Eigenvalues --- 0.16624 0.32842 0.32970 0.33244 0.33471 Eigenvalues --- 0.34223 0.34406 0.35781 0.36522 0.36526 Eigenvalues --- 0.36713 0.41470 0.44148 0.45125 0.49183 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41180290D-03. Quartic linear search produced a step of 0.65673. Iteration 1 RMS(Cart)= 0.04132012 RMS(Int)= 0.00608194 Iteration 2 RMS(Cart)= 0.00868504 RMS(Int)= 0.00167905 Iteration 3 RMS(Cart)= 0.00004598 RMS(Int)= 0.00167820 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00167820 Iteration 1 RMS(Cart)= 0.00005556 RMS(Int)= 0.00015765 Iteration 2 RMS(Cart)= 0.00003940 RMS(Int)= 0.00017314 Iteration 3 RMS(Cart)= 0.00002794 RMS(Int)= 0.00019956 Iteration 4 RMS(Cart)= 0.00001981 RMS(Int)= 0.00022345 Iteration 5 RMS(Cart)= 0.00001405 RMS(Int)= 0.00024222 Iteration 6 RMS(Cart)= 0.00000996 RMS(Int)= 0.00025623 Iteration 7 RMS(Cart)= 0.00000706 RMS(Int)= 0.00026646 Iteration 8 RMS(Cart)= 0.00000501 RMS(Int)= 0.00027385 Iteration 9 RMS(Cart)= 0.00000355 RMS(Int)= 0.00027915 Iteration 10 RMS(Cart)= 0.00000252 RMS(Int)= 0.00028294 Iteration 11 RMS(Cart)= 0.00000179 RMS(Int)= 0.00028564 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00028756 Iteration 13 RMS(Cart)= 0.00000090 RMS(Int)= 0.00028892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 -0.00011 -0.00055 0.00009 -0.00046 2.03252 R2 2.56917 0.00285 0.00856 -0.00694 0.00211 2.57128 R3 2.62775 0.00685 0.02055 -0.00238 0.01902 2.64678 R4 5.55334 -0.00080 0.04487 0.02161 0.06623 5.61957 R5 5.23134 -0.00272 0.03036 0.03138 0.06045 5.29178 R6 5.37356 -0.00063 0.01968 -0.00379 0.01482 5.38838 R7 5.18795 0.00401 0.14699 0.07185 0.21885 5.40680 R8 5.28305 0.00201 0.11281 0.01294 0.12616 5.40921 R9 2.01425 0.00316 0.00254 0.00854 0.01141 2.02567 R10 2.02762 -0.00002 0.00176 -0.00106 0.00110 2.02872 R11 5.36096 -0.00049 0.01870 0.00490 0.02233 5.38330 R12 4.37578 -0.00187 0.00002 0.00000 0.00001 4.37578 R13 5.09683 -0.00020 0.00063 -0.03589 -0.03580 5.06103 R14 4.71976 0.00082 0.10731 0.01367 0.12022 4.83998 R15 2.02353 0.00359 0.00236 0.00417 0.00625 2.02978 R16 2.01515 0.00512 0.00421 0.00972 0.01442 2.02956 R17 5.21185 -0.00258 0.04187 0.02708 0.06756 5.27942 R18 4.15741 -0.01096 0.00000 0.00000 0.00000 4.15741 R19 4.71323 -0.00278 0.10936 -0.01475 0.09396 4.80718 R20 4.92562 -0.00357 0.05892 -0.02773 0.03173 4.95735 R21 5.24121 0.00244 0.12194 0.02653 0.14923 5.39044 R22 4.69223 0.00105 0.11850 0.01783 0.13522 4.82745 R23 5.10823 -0.00036 -0.01066 -0.03112 -0.04253 5.06570 R24 4.93448 -0.00360 0.05930 -0.03457 0.02523 4.95970 R25 5.12536 0.00468 0.16878 0.08308 0.25200 5.37736 R26 4.67639 -0.00239 0.11984 -0.00182 0.11698 4.79338 R27 2.03328 -0.00013 -0.00052 -0.00001 -0.00053 2.03275 R28 2.62716 0.00695 0.02072 -0.00224 0.01932 2.64648 R29 2.56847 0.00294 0.00855 -0.00664 0.00235 2.57082 R30 2.01596 0.00514 0.00388 0.00999 0.01420 2.03016 R31 2.02386 0.00352 0.00255 0.00368 0.00593 2.02979 R32 2.02697 0.00018 0.00235 -0.00067 0.00196 2.02894 R33 2.01514 0.00308 0.00237 0.00841 0.01102 2.02616 A1 2.08105 -0.00018 0.00032 -0.00752 -0.00841 2.07264 A2 2.06989 -0.00039 -0.00634 -0.00384 -0.01116 2.05873 A3 2.11898 0.00035 -0.00017 0.00775 0.00527 2.12424 A4 2.08576 0.00202 -0.00244 0.02193 0.01756 2.10332 A5 2.12713 -0.00119 0.00118 -0.01507 -0.01537 2.11176 A6 2.03726 -0.00114 -0.01228 -0.00334 -0.01683 2.02042 A7 2.11881 -0.00327 -0.00664 -0.01868 -0.02968 2.08913 A8 2.05919 0.00094 -0.01441 0.02589 0.00634 2.06553 A9 2.03148 -0.00031 -0.01266 -0.00257 -0.02052 2.01096 A10 2.06816 -0.00035 -0.00662 -0.00297 -0.01052 2.05763 A11 2.07968 -0.00014 0.00006 -0.00672 -0.00779 2.07189 A12 2.12197 0.00027 0.00040 0.00632 0.00448 2.12645 A13 2.06248 0.00071 -0.01453 0.02461 0.00526 2.06773 A14 2.11568 -0.00305 -0.00675 -0.01690 -0.02791 2.08777 A15 2.02951 -0.00029 -0.01301 -0.00114 -0.01933 2.01017 A16 2.12689 -0.00122 0.00114 -0.01547 -0.01585 2.11104 A17 2.08743 0.00193 -0.00266 0.02113 0.01671 2.10414 A18 2.03546 -0.00101 -0.01223 -0.00198 -0.01557 2.01989 D1 -3.01275 0.00081 0.02877 -0.00714 0.02150 -2.99125 D2 -0.15349 -0.00063 -0.04338 0.00717 -0.03680 -0.19029 D3 0.30560 0.00230 0.08267 0.01707 0.10004 0.40564 D4 -3.11832 0.00086 0.01051 0.03139 0.04174 -3.07658 D5 0.26186 0.00382 0.07902 -0.02483 0.05275 0.31461 D6 2.98591 -0.00331 -0.04319 -0.01257 -0.05527 2.93063 D7 -3.05539 0.00237 0.02581 -0.04927 -0.02493 -3.08033 D8 -0.33135 -0.00477 -0.09640 -0.03701 -0.13296 -0.46430 D9 2.97855 -0.00319 -0.04469 -0.00658 -0.05062 2.92793 D10 0.25976 0.00385 0.07779 -0.02411 0.05223 0.31199 D11 -0.33958 -0.00459 -0.09715 -0.02938 -0.12594 -0.46552 D12 -3.05837 0.00245 0.02533 -0.04691 -0.02309 -3.08145 D13 -0.15529 -0.00054 -0.04338 0.00837 -0.03543 -0.19072 D14 -3.01275 0.00085 0.02959 -0.00676 0.02268 -2.99007 D15 -3.11921 0.00088 0.00978 0.03094 0.04074 -3.07847 D16 0.30651 0.00228 0.08275 0.01581 0.09885 0.40536 Item Value Threshold Converged? Maximum Force 0.005017 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.131393 0.001800 NO RMS Displacement 0.047944 0.001200 NO Predicted change in Energy=-2.606656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040911 -1.151486 -0.187109 2 1 0 -0.224152 -1.645845 0.730596 3 6 0 0.192558 0.200692 -0.182033 4 6 0 0.504052 -1.940260 -1.247794 5 1 0 0.319999 0.737500 -1.101078 6 1 0 -0.113270 0.788125 0.662893 7 1 0 0.317354 -2.998019 -1.245411 8 1 0 0.582668 -1.491637 -2.220434 9 6 0 2.870719 -0.512607 -0.840711 10 1 0 3.133552 -0.052342 -1.776750 11 6 0 2.663031 -1.897508 -0.827084 12 6 0 2.476501 0.282336 0.190504 13 1 0 2.598403 -2.396391 0.122177 14 1 0 3.037936 -2.498525 -1.634520 15 1 0 2.590589 1.348756 0.140565 16 1 0 2.341461 -0.125879 1.172714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075561 0.000000 3 C 1.360665 2.101485 0.000000 4 C 1.400613 2.128613 2.411753 0.000000 5 H 2.116955 3.054745 1.071936 2.688085 0.000000 6 H 2.123291 2.437435 1.073550 3.387610 1.817107 7 H 2.146184 2.454833 3.373143 1.074111 3.738307 8 H 2.131576 3.063221 2.677918 1.073998 2.508188 9 C 2.973748 3.651228 2.848718 2.793747 2.852495 10 H 3.646849 4.483327 3.355084 3.279985 2.999411 11 C 2.800292 3.290218 3.304811 2.200004 3.536685 12 C 2.851409 3.362010 2.315565 3.301392 2.554576 13 H 2.861156 2.983339 3.553235 2.543852 4.063097 14 H 3.590498 4.118502 4.182304 2.623316 4.259531 15 H 3.586006 4.151932 2.678184 4.135070 2.659115 16 H 2.862432 3.014654 2.561205 3.539338 3.162572 6 7 8 9 10 6 H 0.000000 7 H 4.261683 0.000000 8 H 3.741019 1.813904 0.000000 9 C 3.585655 3.586186 2.845578 0.000000 10 H 4.147300 4.109782 2.962337 1.075683 0.000000 11 C 4.140110 2.624561 2.536547 1.400454 2.127885 12 C 2.680651 4.181447 3.542063 1.360422 2.100908 13 H 4.217428 2.726800 3.220186 2.133062 3.063801 14 H 5.100028 2.793290 2.717621 2.145220 2.452180 15 H 2.810336 5.097350 4.204034 2.122745 2.435977 16 H 2.668525 4.265387 4.058584 2.117440 3.054858 11 12 13 14 15 11 C 0.000000 12 C 2.412882 0.000000 13 H 1.074317 2.682371 0.000000 14 H 1.074117 3.373294 1.813726 0.000000 15 H 3.388189 1.073667 3.745201 4.260589 0.000000 16 H 2.690961 1.072200 2.514931 3.741002 1.817125 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 1.454532 0.001901 0.316518 2 1 0 1.806115 0.022812 1.332778 3 6 0 1.137543 -1.197737 -0.241869 4 6 0 1.060367 1.212650 -0.266952 5 1 0 0.917195 -1.269658 -1.288445 6 1 0 1.393979 -2.119334 0.245376 7 1 0 1.376048 2.141647 0.170115 8 1 0 0.897704 1.238139 -1.328254 9 6 0 -1.450891 -0.010496 -0.317152 10 1 0 -1.796611 0.006859 -1.335617 11 6 0 -1.073715 1.204896 0.267513 12 6 0 -1.126741 -1.207276 0.242663 13 1 0 -0.919435 1.235942 1.330241 14 1 0 -1.395861 2.129275 -0.174610 15 1 0 -1.372903 -2.130641 -0.246788 16 1 0 -0.912804 -1.278672 1.290874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5682687 3.5446145 2.2888682 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 226.5304200692 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) = -231.613860022 A.U. after 13 cycles Convg = 0.8298D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001347854 0.000386349 -0.000525665 2 1 -0.000734713 -0.000078862 -0.000072040 3 6 0.000482263 0.000556736 0.000894571 4 6 0.027766062 0.000862023 0.004980764 5 1 -0.000011799 0.000212715 0.000326503 6 1 -0.000019175 0.000122398 -0.000057641 7 1 0.000745252 -0.000077598 -0.000083457 8 1 -0.001049406 -0.001413018 -0.000352074 9 6 -0.000638809 -0.000378008 0.000598451 10 1 0.000687413 0.000021473 0.000075017 11 6 -0.027974797 -0.000656741 -0.004760370 12 6 -0.000593444 0.001080063 0.000084779 13 1 0.000990936 -0.000635063 -0.000912702 14 1 -0.000714283 -0.000285994 -0.000084673 15 1 -0.000010869 -0.000042194 0.000135406 16 1 -0.000272485 0.000325720 -0.000246869 ------------------------------------------------------------------- Cartesian Forces: Max 0.027974797 RMS 0.005802795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008665730 RMS 0.001977018 Search for a local minimum. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.05D+00 RLast= 5.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01396 0.01940 0.02019 0.02038 0.02091 Eigenvalues --- 0.02236 0.02252 0.02316 0.02343 0.02479 Eigenvalues --- 0.02502 0.02544 0.02749 0.02850 0.10589 Eigenvalues --- 0.10939 0.13940 0.14578 0.15095 0.15164 Eigenvalues --- 0.15179 0.15404 0.15704 0.15710 0.16035 Eigenvalues --- 0.16802 0.32846 0.33048 0.33279 0.33530 Eigenvalues --- 0.33773 0.33963 0.35806 0.36497 0.36526 Eigenvalues --- 0.36652 0.41652 0.44300 0.45115 0.48400 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.07394306D-04. Quartic linear search produced a step of 0.07727. Iteration 1 RMS(Cart)= 0.01355657 RMS(Int)= 0.00013505 Iteration 2 RMS(Cart)= 0.00010689 RMS(Int)= 0.00006509 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006509 Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00001566 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00001720 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00001983 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00002220 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00002406 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.00002546 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00016 -0.00004 0.00048 0.00045 2.03296 R2 2.57128 0.00142 0.00016 0.00144 0.00166 2.57294 R3 2.64678 0.00302 0.00147 0.00074 0.00234 2.64912 R4 5.61957 -0.00193 0.00512 -0.01113 -0.00607 5.61350 R5 5.29178 -0.00354 0.00467 -0.00208 0.00245 5.29424 R6 5.38838 -0.00024 0.00115 -0.00301 -0.00192 5.38646 R7 5.40680 0.00078 0.01691 0.01954 0.03638 5.44319 R8 5.40921 -0.00034 0.00975 -0.00953 0.00021 5.40943 R9 2.02567 0.00004 0.00088 -0.00099 -0.00009 2.02558 R10 2.02872 -0.00036 0.00008 -0.00005 0.00006 2.02877 R11 5.38330 -0.00021 0.00173 -0.00319 -0.00153 5.38176 R12 4.37578 -0.00005 0.00000 0.00000 0.00000 4.37578 R13 5.06103 0.00076 -0.00277 0.00925 0.00644 5.06748 R14 4.83998 -0.00052 0.00929 -0.01021 -0.00095 4.83903 R15 2.02978 0.00211 0.00048 0.00008 0.00053 2.03031 R16 2.02956 0.00127 0.00111 -0.00243 -0.00127 2.02829 R17 5.27942 -0.00334 0.00522 0.00608 0.01117 5.29059 R18 4.15741 -0.00867 0.00000 0.00000 0.00000 4.15741 R19 4.80718 -0.00379 0.00726 0.00231 0.00950 4.81668 R20 4.95735 -0.00389 0.00245 -0.01648 -0.01395 4.94340 R21 5.39044 -0.00019 0.01153 -0.00358 0.00795 5.39839 R22 4.82745 -0.00042 0.01045 -0.00467 0.00574 4.83319 R23 5.06570 0.00074 -0.00329 0.00694 0.00361 5.06930 R24 4.95970 -0.00382 0.00195 -0.01458 -0.01258 4.94713 R25 5.37736 0.00113 0.01947 0.03175 0.05115 5.42852 R26 4.79338 -0.00374 0.00904 0.00505 0.01403 4.80741 R27 2.03275 0.00011 -0.00004 0.00036 0.00032 2.03306 R28 2.64648 0.00296 0.00149 0.00054 0.00214 2.64862 R29 2.57082 0.00156 0.00018 0.00168 0.00191 2.57273 R30 2.03016 0.00117 0.00110 -0.00274 -0.00159 2.02858 R31 2.02979 0.00218 0.00046 0.00023 0.00064 2.03043 R32 2.02894 -0.00044 0.00015 -0.00037 -0.00020 2.02873 R33 2.02616 -0.00002 0.00085 -0.00114 -0.00028 2.02589 A1 2.07264 -0.00038 -0.00065 -0.00354 -0.00426 2.06838 A2 2.05873 -0.00039 -0.00086 -0.00276 -0.00368 2.05504 A3 2.12424 0.00071 0.00041 0.00951 0.00980 2.13405 A4 2.10332 0.00029 0.00136 0.00183 0.00314 2.10647 A5 2.11176 0.00018 -0.00119 0.00001 -0.00122 2.11053 A6 2.02042 -0.00042 -0.00130 -0.00178 -0.00311 2.01731 A7 2.08913 -0.00148 -0.00229 0.00116 -0.00125 2.08788 A8 2.06553 -0.00044 0.00049 0.00681 0.00716 2.07269 A9 2.01096 -0.00046 -0.00159 -0.00462 -0.00636 2.00460 A10 2.05763 -0.00034 -0.00081 -0.00253 -0.00338 2.05425 A11 2.07189 -0.00034 -0.00060 -0.00334 -0.00400 2.06789 A12 2.12645 0.00062 0.00035 0.00861 0.00883 2.13527 A13 2.06773 -0.00059 0.00041 0.00555 0.00582 2.07356 A14 2.08777 -0.00139 -0.00216 0.00146 -0.00079 2.08698 A15 2.01017 -0.00043 -0.00149 -0.00447 -0.00611 2.00406 A16 2.11104 0.00022 -0.00122 0.00054 -0.00073 2.11031 A17 2.10414 0.00023 0.00129 0.00147 0.00273 2.10687 A18 2.01989 -0.00038 -0.00120 -0.00141 -0.00265 2.01724 D1 -2.99125 0.00028 0.00166 0.00813 0.00979 -2.98147 D2 -0.19029 0.00039 -0.00284 0.00801 0.00510 -0.18519 D3 0.40564 0.00060 0.00773 -0.00602 0.00178 0.40741 D4 -3.07658 0.00070 0.00323 -0.00614 -0.00291 -3.07949 D5 0.31461 0.00215 0.00408 -0.02848 -0.02445 0.29016 D6 2.93063 -0.00288 -0.00427 -0.02290 -0.02721 2.90342 D7 -3.08033 0.00184 -0.00193 -0.01457 -0.01660 -3.09692 D8 -0.46430 -0.00319 -0.01027 -0.00899 -0.01936 -0.48367 D9 2.92793 -0.00288 -0.00391 -0.02268 -0.02663 2.90130 D10 0.31199 0.00222 0.00404 -0.02660 -0.02261 0.28938 D11 -0.46552 -0.00321 -0.00973 -0.01078 -0.02063 -0.48614 D12 -3.08145 0.00189 -0.00178 -0.01471 -0.01661 -3.09806 D13 -0.19072 0.00039 -0.00274 0.00801 0.00521 -0.18551 D14 -2.99007 0.00025 0.00175 0.00619 0.00793 -2.98214 D15 -3.07847 0.00073 0.00315 -0.00411 -0.00094 -3.07942 D16 0.40536 0.00058 0.00764 -0.00592 0.00178 0.40714 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.049683 0.001800 NO RMS Displacement 0.013584 0.001200 NO Predicted change in Energy=-1.210086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041799 -1.146749 -0.190892 2 1 0 -0.232407 -1.637162 0.726521 3 6 0 0.193302 0.206322 -0.184376 4 6 0 0.502926 -1.946487 -1.245867 5 1 0 0.321022 0.746971 -1.101072 6 1 0 -0.117126 0.792193 0.659996 7 1 0 0.324295 -3.005754 -1.226718 8 1 0 0.569824 -1.517929 -2.227648 9 6 0 2.871506 -0.511795 -0.834069 10 1 0 3.144862 -0.047796 -1.765431 11 6 0 2.663314 -1.897836 -0.833100 12 6 0 2.475950 0.284840 0.196658 13 1 0 2.611923 -2.412512 0.107548 14 1 0 3.029455 -2.489672 -1.651714 15 1 0 2.595717 1.350559 0.147395 16 1 0 2.335948 -0.120282 1.179295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075798 0.000000 3 C 1.361542 2.099856 0.000000 4 C 1.401853 2.127607 2.420169 0.000000 5 H 2.119568 3.054582 1.071888 2.703474 0.000000 6 H 2.123385 2.432998 1.073580 3.393692 1.815318 7 H 2.146774 2.449103 3.379507 1.074394 3.754830 8 H 2.136576 3.063479 2.699957 1.073327 2.541819 9 C 2.970536 3.651872 2.847907 2.799658 2.856704 10 H 3.649092 4.487968 3.357978 3.294662 3.007840 11 C 2.801590 3.299329 3.308970 2.200004 3.543042 12 C 2.850391 3.363041 2.315563 3.309459 2.557612 13 H 2.880410 3.012393 3.576764 2.548877 4.085502 14 H 3.586577 4.125836 4.179142 2.615934 4.256134 15 H 3.587964 4.154534 2.681595 4.146259 2.664062 16 H 2.862546 3.017014 2.560703 3.546322 3.164195 6 7 8 9 10 6 H 0.000000 7 H 4.263677 0.000000 8 H 3.761256 1.809909 0.000000 9 C 3.586717 3.586404 2.872648 0.000000 10 H 4.150764 4.122539 3.000959 1.075850 0.000000 11 C 4.146858 2.617906 2.543972 1.401589 2.126917 12 C 2.682560 4.181343 3.572190 1.361430 2.099496 13 H 4.245355 2.713935 3.228558 2.136996 3.063324 14 H 5.100550 2.786549 2.706616 2.146040 2.447245 15 H 2.816745 5.101472 4.239492 2.123134 2.432254 16 H 2.668306 4.261642 4.084099 2.119844 3.054669 11 12 13 14 15 11 C 0.000000 12 C 2.420656 0.000000 13 H 1.073476 2.702247 0.000000 14 H 1.074457 3.379462 1.809776 0.000000 15 H 3.393819 1.073559 3.763317 4.262898 0.000000 16 H 2.704920 1.072054 2.545412 3.756271 1.815399 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 1.452661 -0.007127 0.313430 2 1 0 1.811359 0.007389 1.327564 3 6 0 1.130634 -1.206449 -0.244888 4 6 0 1.068938 1.212882 -0.260615 5 1 0 0.910815 -1.281397 -1.291314 6 1 0 1.386497 -2.128287 0.242271 7 1 0 1.381205 2.135109 0.193597 8 1 0 0.921937 1.260203 -1.322774 9 6 0 -1.450948 -0.005912 -0.313578 10 1 0 -1.805818 0.009176 -1.329105 11 6 0 -1.068322 1.213860 0.261056 12 6 0 -1.132493 -1.205893 0.245101 13 1 0 -0.926847 1.263066 1.324030 14 1 0 -1.377981 2.135659 -0.195953 15 1 0 -1.388019 -2.126960 -0.243643 16 1 0 -0.915964 -1.282124 1.292290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5467218 3.5461680 2.2812446 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 226.3006958580 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) = -231.613998261 A.U. after 11 cycles Convg = 0.5177D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337631 0.000219378 -0.000466996 2 1 -0.000050809 -0.000106267 0.000052150 3 6 0.000312391 -0.000572357 -0.000046618 4 6 0.027828211 0.001368294 0.006060838 5 1 0.000374259 -0.000057380 0.000080914 6 1 0.000015798 -0.000088794 0.000104233 7 1 0.000151732 0.000154962 0.000237411 8 1 -0.000256448 -0.000292978 -0.000392608 9 6 -0.000080997 -0.000121885 0.000373205 10 1 0.000070222 0.000009196 -0.000093103 11 6 -0.027929525 0.000106048 -0.005199899 12 6 -0.000270155 -0.000528834 -0.000321817 13 1 0.000086154 -0.000322429 -0.000021220 14 1 -0.000156078 0.000246534 0.000007349 15 1 0.000002282 0.000036548 -0.000129381 16 1 -0.000434669 -0.000050035 -0.000244459 ------------------------------------------------------------------- Cartesian Forces: Max 0.027929525 RMS 0.005814176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008533831 RMS 0.001902920 Search for a local minimum. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.14D+00 RLast= 9.75D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01186 0.01904 0.01946 0.02042 0.02116 Eigenvalues --- 0.02227 0.02249 0.02311 0.02370 0.02382 Eigenvalues --- 0.02497 0.02601 0.02766 0.02853 0.09899 Eigenvalues --- 0.10913 0.13914 0.14559 0.15091 0.15177 Eigenvalues --- 0.15199 0.15439 0.15725 0.15727 0.16034 Eigenvalues --- 0.17345 0.32898 0.33102 0.33230 0.33532 Eigenvalues --- 0.33776 0.33936 0.35834 0.36498 0.36526 Eigenvalues --- 0.36692 0.41752 0.44306 0.45144 0.51919 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.24144287D-05. Quartic linear search produced a step of 0.19512. Iteration 1 RMS(Cart)= 0.00913525 RMS(Int)= 0.00005631 Iteration 2 RMS(Cart)= 0.00004128 RMS(Int)= 0.00001684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001684 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03296 0.00011 0.00009 0.00031 0.00040 2.03336 R2 2.57294 0.00008 0.00032 -0.00119 -0.00085 2.57209 R3 2.64912 0.00150 0.00046 -0.00211 -0.00161 2.64750 R4 5.61350 -0.00067 -0.00118 0.00245 0.00126 5.61476 R5 5.29424 -0.00356 0.00048 0.00526 0.00569 5.29993 R6 5.38646 -0.00044 -0.00038 -0.00457 -0.00496 5.38150 R7 5.44319 0.00001 0.00710 0.00995 0.01703 5.46021 R8 5.40943 -0.00102 0.00004 -0.01491 -0.01488 5.39455 R9 2.02558 0.00015 -0.00002 0.00013 0.00011 2.02569 R10 2.02877 -0.00034 0.00001 0.00020 0.00021 2.02899 R11 5.38176 -0.00036 -0.00030 -0.00074 -0.00105 5.38071 R12 4.37578 0.00024 0.00000 0.00000 0.00000 4.37578 R13 5.06748 0.00071 0.00126 -0.00304 -0.00177 5.06571 R14 4.83903 -0.00009 -0.00019 -0.00428 -0.00446 4.83457 R15 2.03031 0.00184 0.00010 -0.00039 -0.00030 2.03001 R16 2.02829 0.00201 -0.00025 0.00072 0.00049 2.02878 R17 5.29059 -0.00356 0.00218 0.00414 0.00628 5.29687 R18 4.15741 -0.00853 0.00000 0.00000 0.00000 4.15741 R19 4.81668 -0.00368 0.00185 -0.00576 -0.00392 4.81276 R20 4.94340 -0.00350 -0.00272 -0.00010 -0.00280 4.94060 R21 5.39839 -0.00092 0.00155 -0.00916 -0.00762 5.39077 R22 4.83319 -0.00006 0.00112 -0.00254 -0.00142 4.83177 R23 5.06930 0.00071 0.00070 -0.00335 -0.00264 5.06666 R24 4.94713 -0.00357 -0.00245 -0.00423 -0.00666 4.94047 R25 5.42852 0.00014 0.00998 0.01509 0.02504 5.45355 R26 4.80741 -0.00357 0.00274 -0.00041 0.00232 4.80973 R27 2.03306 0.00010 0.00006 0.00030 0.00037 2.03343 R28 2.64862 0.00170 0.00042 -0.00160 -0.00115 2.64747 R29 2.57273 0.00013 0.00037 -0.00111 -0.00073 2.57200 R30 2.02858 0.00202 -0.00031 0.00072 0.00043 2.02900 R31 2.03043 0.00177 0.00013 -0.00059 -0.00048 2.02995 R32 2.02873 -0.00032 -0.00004 0.00027 0.00022 2.02895 R33 2.02589 0.00009 -0.00005 -0.00006 -0.00012 2.02577 A1 2.06838 0.00016 -0.00083 0.00001 -0.00083 2.06755 A2 2.05504 -0.00003 -0.00072 -0.00078 -0.00150 2.05354 A3 2.13405 -0.00031 0.00191 0.00019 0.00209 2.13614 A4 2.10647 0.00035 0.00061 0.00144 0.00206 2.10852 A5 2.11053 -0.00011 -0.00024 -0.00072 -0.00096 2.10957 A6 2.01731 -0.00019 -0.00061 0.00108 0.00046 2.01778 A7 2.08788 -0.00195 -0.00024 -0.00280 -0.00304 2.08484 A8 2.07269 -0.00082 0.00140 0.00273 0.00413 2.07682 A9 2.00460 0.00020 -0.00124 -0.00012 -0.00136 2.00323 A10 2.05425 0.00003 -0.00066 -0.00023 -0.00089 2.05337 A11 2.06789 0.00018 -0.00078 0.00018 -0.00060 2.06729 A12 2.13527 -0.00038 0.00172 -0.00028 0.00142 2.13670 A13 2.07356 -0.00088 0.00114 0.00252 0.00365 2.07721 A14 2.08698 -0.00188 -0.00015 -0.00223 -0.00238 2.08461 A15 2.00406 0.00020 -0.00119 0.00013 -0.00107 2.00299 A16 2.11031 -0.00010 -0.00014 -0.00077 -0.00092 2.10939 A17 2.10687 0.00034 0.00053 0.00121 0.00174 2.10861 A18 2.01724 -0.00019 -0.00052 0.00096 0.00044 2.01768 D1 -2.98147 0.00003 0.00191 -0.00753 -0.00563 -2.98710 D2 -0.18519 0.00019 0.00099 -0.00117 -0.00018 -0.18537 D3 0.40741 0.00085 0.00035 -0.00464 -0.00428 0.40314 D4 -3.07949 0.00100 -0.00057 0.00172 0.00117 -3.07832 D5 0.29016 0.00271 -0.00477 -0.00354 -0.00831 0.28185 D6 2.90342 -0.00254 -0.00531 -0.00394 -0.00927 2.89415 D7 -3.09692 0.00193 -0.00324 -0.00630 -0.00957 -3.10649 D8 -0.48367 -0.00332 -0.00378 -0.00670 -0.01053 -0.49419 D9 2.90130 -0.00249 -0.00520 -0.00272 -0.00793 2.89337 D10 0.28938 0.00271 -0.00441 -0.00362 -0.00804 0.28134 D11 -0.48614 -0.00324 -0.00402 -0.00423 -0.00830 -0.49445 D12 -3.09806 0.00196 -0.00324 -0.00513 -0.00841 -3.10647 D13 -0.18551 0.00020 0.00102 -0.00094 0.00007 -0.18544 D14 -2.98214 0.00008 0.00155 -0.00592 -0.00438 -2.98652 D15 -3.07942 0.00097 -0.00018 0.00064 0.00048 -3.07894 D16 0.40714 0.00085 0.00035 -0.00434 -0.00397 0.40317 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.032057 0.001800 NO RMS Displacement 0.009139 0.001200 NO Predicted change in Energy=-2.094102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041099 -1.143515 -0.191613 2 1 0 -0.233895 -1.630195 0.727796 3 6 0 0.193579 0.209006 -0.189209 4 6 0 0.502154 -1.948903 -1.241173 5 1 0 0.327336 0.748068 -1.106047 6 1 0 -0.117227 0.796932 0.653737 7 1 0 0.327885 -3.008443 -1.209754 8 1 0 0.563536 -1.532116 -2.228649 9 6 0 2.872669 -0.510342 -0.831408 10 1 0 3.148683 -0.042098 -1.760082 11 6 0 2.664350 -1.895732 -0.838541 12 6 0 2.474831 0.282138 0.201133 13 1 0 2.617076 -2.420097 0.097215 14 1 0 3.026977 -2.479921 -1.663850 15 1 0 2.595604 1.348025 0.155526 16 1 0 2.327652 -0.125897 1.181445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 C 1.361090 2.099117 0.000000 4 C 1.400999 2.126072 2.420417 0.000000 5 H 2.120426 3.055175 1.071947 2.706007 0.000000 6 H 2.122502 2.431057 1.073693 3.393218 1.815727 7 H 2.144018 2.443208 3.378095 1.074235 3.757942 8 H 2.138566 3.063671 2.706970 1.073586 2.552502 9 C 2.971201 3.651839 2.847350 2.802982 2.852673 10 H 3.651067 4.489256 3.356089 3.302921 3.002019 11 C 2.804602 3.305109 3.310024 2.200007 3.538767 12 C 2.847769 3.357319 2.315562 3.308965 2.556862 13 H 2.889419 3.024833 3.587138 2.546803 4.089991 14 H 3.587329 4.132226 4.175288 2.614454 4.244893 15 H 3.585215 4.147692 2.680658 4.147654 2.663935 16 H 2.854674 3.005035 2.558344 3.539050 3.161914 6 7 8 9 10 6 H 0.000000 7 H 4.260469 0.000000 8 H 3.767765 1.809203 0.000000 9 C 3.585261 3.586026 2.885897 0.000000 10 H 4.146885 4.130250 3.020380 1.076044 0.000000 11 C 4.149036 2.614382 2.545197 1.400983 2.125976 12 C 2.681161 4.174674 3.584467 1.361044 2.098945 13 H 4.258568 2.700873 3.227256 2.138886 3.063828 14 H 5.098528 2.787586 2.699235 2.143831 2.442755 15 H 2.812715 5.097582 4.255443 2.122341 2.430615 16 H 2.665993 4.245701 4.088802 2.120476 3.055110 11 12 13 14 15 11 C 0.000000 12 C 2.420735 0.000000 13 H 1.073701 2.707971 0.000000 14 H 1.074202 3.378164 1.809129 0.000000 15 H 3.393354 1.073676 3.768634 4.260208 0.000000 16 H 2.706663 1.071992 2.553953 3.758482 1.815696 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 1.452937 -0.006553 0.311693 2 1 0 1.811819 0.004400 1.326028 3 6 0 1.132255 -1.204140 -0.250015 4 6 0 1.067920 1.215416 -0.255186 5 1 0 0.906948 -1.277457 -1.295449 6 1 0 1.389868 -2.126733 0.235036 7 1 0 1.374413 2.133638 0.210551 8 1 0 0.927783 1.274861 -1.317925 9 6 0 -1.452104 -0.010545 -0.311809 10 1 0 -1.809940 -0.000871 -1.326566 11 6 0 -1.072054 1.212882 0.255237 12 6 0 -1.128630 -1.207186 0.250199 13 1 0 -0.933840 1.273617 1.318272 14 1 0 -1.381046 2.129756 -0.211428 15 1 0 -1.383252 -2.130386 -0.235239 16 1 0 -0.904698 -1.280072 1.296004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469961 3.5459316 2.2802133 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 226.3058614711 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) = -231.614021623 A.U. after 11 cycles Convg = 0.6147D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253348 0.000243531 0.000061436 2 1 -0.000024721 0.000017031 -0.000006657 3 6 0.000509619 -0.000123661 0.000144018 4 6 0.028050082 0.000794985 0.005118140 5 1 0.000154012 -0.000188747 0.000066494 6 1 -0.000029678 -0.000038051 -0.000040241 7 1 -0.000024606 -0.000021817 0.000027789 8 1 -0.000142029 -0.000038181 -0.000039850 9 6 -0.000122661 0.000174723 0.000136606 10 1 -0.000000040 -0.000006191 0.000021544 11 6 -0.028111823 -0.000659205 -0.004965596 12 6 -0.000453139 -0.000068929 -0.000173448 13 1 0.000074854 0.000050533 -0.000043815 14 1 0.000013099 -0.000001689 -0.000068254 15 1 0.000034553 -0.000033197 -0.000003280 16 1 -0.000180869 -0.000101135 -0.000234885 ------------------------------------------------------------------- Cartesian Forces: Max 0.028111823 RMS 0.005827267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008670439 RMS 0.001921955 Search for a local minimum. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 1.12D+00 RLast= 4.68D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01047 0.01724 0.01941 0.02041 0.02090 Eigenvalues --- 0.02225 0.02251 0.02316 0.02374 0.02406 Eigenvalues --- 0.02497 0.02596 0.02850 0.02875 0.10754 Eigenvalues --- 0.10982 0.13904 0.14551 0.14963 0.15181 Eigenvalues --- 0.15197 0.15523 0.15727 0.15733 0.16036 Eigenvalues --- 0.17365 0.32927 0.33179 0.33233 0.33519 Eigenvalues --- 0.33811 0.33956 0.35842 0.36524 0.36537 Eigenvalues --- 0.36773 0.42219 0.44324 0.45169 0.51068 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.91598620D-06. Quartic linear search produced a step of 0.16924. Iteration 1 RMS(Cart)= 0.00252459 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00007 -0.00004 0.00003 2.03339 R2 2.57209 0.00038 -0.00014 -0.00052 -0.00066 2.57143 R3 2.64750 0.00237 -0.00027 0.00017 -0.00010 2.64741 R4 5.61476 -0.00067 0.00021 -0.00141 -0.00120 5.61356 R5 5.29993 -0.00355 0.00096 -0.00200 -0.00104 5.29889 R6 5.38150 -0.00033 -0.00084 -0.00095 -0.00179 5.37971 R7 5.46021 -0.00021 0.00288 -0.00007 0.00281 5.46302 R8 5.39455 -0.00090 -0.00252 -0.00584 -0.00836 5.38620 R9 2.02569 0.00005 0.00002 -0.00031 -0.00029 2.02539 R10 2.02899 -0.00039 0.00004 -0.00018 -0.00014 2.02884 R11 5.38071 -0.00033 -0.00018 -0.00173 -0.00191 5.37880 R12 4.37578 0.00011 0.00000 0.00000 0.00000 4.37578 R13 5.06571 0.00067 -0.00030 0.00195 0.00165 5.06736 R14 4.83457 -0.00004 -0.00075 -0.00291 -0.00366 4.83091 R15 2.03001 0.00200 -0.00005 0.00008 0.00003 2.03004 R16 2.02878 0.00179 0.00008 -0.00016 -0.00007 2.02871 R17 5.29687 -0.00348 0.00106 0.00088 0.00194 5.29880 R18 4.15741 -0.00867 0.00000 0.00000 0.00000 4.15741 R19 4.81276 -0.00342 -0.00066 0.00192 0.00125 4.81401 R20 4.94060 -0.00356 -0.00047 -0.00069 -0.00116 4.93944 R21 5.39077 -0.00088 -0.00129 -0.00492 -0.00622 5.38455 R22 4.83177 -0.00002 -0.00024 -0.00128 -0.00152 4.83025 R23 5.06666 0.00067 -0.00045 0.00152 0.00108 5.06774 R24 4.94047 -0.00352 -0.00113 0.00120 0.00007 4.94054 R25 5.45355 -0.00013 0.00424 0.00323 0.00746 5.46102 R26 4.80973 -0.00341 0.00039 0.00227 0.00266 4.81238 R27 2.03343 -0.00002 0.00006 -0.00009 -0.00003 2.03340 R28 2.64747 0.00233 -0.00019 0.00002 -0.00016 2.64731 R29 2.57200 0.00041 -0.00012 -0.00046 -0.00058 2.57142 R30 2.02900 0.00174 0.00007 -0.00033 -0.00026 2.02874 R31 2.02995 0.00205 -0.00008 0.00025 0.00016 2.03011 R32 2.02895 -0.00038 0.00004 -0.00015 -0.00011 2.02884 R33 2.02577 0.00004 -0.00002 -0.00030 -0.00032 2.02545 A1 2.06755 0.00015 -0.00014 0.00011 -0.00003 2.06753 A2 2.05354 0.00008 -0.00025 0.00049 0.00024 2.05378 A3 2.13614 -0.00037 0.00035 -0.00015 0.00020 2.13634 A4 2.10852 0.00008 0.00035 -0.00094 -0.00059 2.10793 A5 2.10957 0.00008 -0.00016 0.00042 0.00025 2.10982 A6 2.01778 -0.00018 0.00008 0.00051 0.00059 2.01836 A7 2.08484 -0.00164 -0.00051 -0.00018 -0.00070 2.08415 A8 2.07682 -0.00124 0.00070 -0.00022 0.00048 2.07730 A9 2.00323 0.00026 -0.00023 -0.00007 -0.00030 2.00293 A10 2.05337 0.00009 -0.00015 0.00045 0.00030 2.05366 A11 2.06729 0.00017 -0.00010 0.00026 0.00016 2.06745 A12 2.13670 -0.00041 0.00024 -0.00048 -0.00024 2.13646 A13 2.07721 -0.00126 0.00062 -0.00042 0.00019 2.07741 A14 2.08461 -0.00163 -0.00040 -0.00019 -0.00059 2.08401 A15 2.00299 0.00027 -0.00018 0.00005 -0.00014 2.00285 A16 2.10939 0.00008 -0.00016 0.00059 0.00044 2.10983 A17 2.10861 0.00008 0.00030 -0.00090 -0.00061 2.10801 A18 2.01768 -0.00017 0.00007 0.00064 0.00071 2.01840 D1 -2.98710 0.00023 -0.00095 -0.00057 -0.00153 -2.98862 D2 -0.18537 0.00014 -0.00003 -0.00050 -0.00053 -0.18590 D3 0.40314 0.00089 -0.00072 -0.00280 -0.00352 0.39962 D4 -3.07832 0.00080 0.00020 -0.00272 -0.00252 -3.08084 D5 0.28185 0.00284 -0.00141 -0.00133 -0.00274 0.27912 D6 2.89415 -0.00249 -0.00157 -0.00232 -0.00389 2.89026 D7 -3.10649 0.00219 -0.00162 0.00083 -0.00079 -3.10729 D8 -0.49419 -0.00313 -0.00178 -0.00016 -0.00195 -0.49614 D9 2.89337 -0.00248 -0.00134 -0.00205 -0.00339 2.88998 D10 0.28134 0.00285 -0.00136 -0.00089 -0.00225 0.27909 D11 -0.49445 -0.00314 -0.00141 -0.00092 -0.00233 -0.49678 D12 -3.10647 0.00219 -0.00142 0.00023 -0.00120 -3.10767 D13 -0.18544 0.00014 0.00001 -0.00055 -0.00054 -0.18598 D14 -2.98652 0.00020 -0.00074 -0.00183 -0.00257 -2.98909 D15 -3.07894 0.00082 0.00008 -0.00171 -0.00162 -3.08056 D16 0.40317 0.00087 -0.00067 -0.00299 -0.00365 0.39951 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006476 0.001800 NO RMS Displacement 0.002525 0.001200 NO Predicted change in Energy=-2.678013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041810 -1.142970 -0.191221 2 1 0 -0.233968 -1.628500 0.728578 3 6 0 0.194053 0.209229 -0.190400 4 6 0 0.501766 -1.949593 -1.240247 5 1 0 0.329917 0.746368 -1.107875 6 1 0 -0.117956 0.798419 0.651123 7 1 0 0.327883 -3.009135 -1.206327 8 1 0 0.560525 -1.535024 -2.228773 9 6 0 2.872621 -0.509428 -0.831069 10 1 0 3.149487 -0.040167 -1.758960 11 6 0 2.664270 -1.894718 -0.839505 12 6 0 2.474937 0.281632 0.202216 13 1 0 2.619265 -2.420421 0.095457 14 1 0 3.026038 -2.477493 -1.666301 15 1 0 2.596782 1.347433 0.158894 16 1 0 2.324882 -0.128721 1.180937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076022 0.000000 3 C 1.360743 2.098802 0.000000 4 C 1.400948 2.126188 2.420202 0.000000 5 H 2.119636 3.054590 1.071791 2.704673 0.000000 6 H 2.122277 2.430924 1.073618 3.393067 1.815867 7 H 2.143560 2.442476 3.377556 1.074251 3.756793 8 H 2.138782 3.063638 2.707708 1.073547 2.552320 9 C 2.970568 3.651810 2.846340 2.804007 2.849384 10 H 3.651251 4.489813 3.355171 3.305359 2.998754 11 C 2.804049 3.305986 3.309064 2.200006 3.535047 12 C 2.846822 3.356163 2.315561 3.309451 2.556057 13 H 2.890906 3.028023 3.588653 2.547466 4.088725 14 H 3.586423 4.133265 4.173356 2.613838 4.239597 15 H 3.585048 4.146548 2.681533 4.149345 2.665457 16 H 2.850252 3.000280 2.556406 3.535740 3.159799 6 7 8 9 10 6 H 0.000000 7 H 4.259854 0.000000 8 H 3.768168 1.809010 0.000000 9 C 3.584816 3.586787 2.889846 0.000000 10 H 4.145831 4.132992 3.026226 1.076031 0.000000 11 C 4.149185 2.614419 2.546603 1.400896 2.126074 12 C 2.681731 4.174085 3.588164 1.360737 2.098758 13 H 4.261698 2.700307 3.228681 2.138816 3.063594 14 H 5.097720 2.788236 2.698773 2.143462 2.442208 15 H 2.813096 5.098177 4.260968 2.122274 2.430860 16 H 2.666037 4.240733 4.088614 2.119699 3.054637 11 12 13 14 15 11 C 0.000000 12 C 2.420233 0.000000 13 H 1.073565 2.708010 0.000000 14 H 1.074288 3.377549 1.809009 0.000000 15 H 3.393066 1.073617 3.768455 4.259771 0.000000 16 H 2.704831 1.071821 2.552806 3.757008 1.815910 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 1.452274 -0.009792 0.311813 2 1 0 1.811861 -0.000910 1.325934 3 6 0 1.129504 -1.205758 -0.251311 4 6 0 1.070840 1.213732 -0.254005 5 1 0 0.902150 -1.276320 -1.296332 6 1 0 1.386361 -2.129533 0.231720 7 1 0 1.378799 2.130278 0.214097 8 1 0 0.933627 1.275723 -1.316941 9 6 0 -1.452092 -0.008531 -0.311830 10 1 0 -1.810905 0.000771 -1.326231 11 6 0 -1.069686 1.214577 0.254105 12 6 0 -1.130844 -1.204882 0.251331 13 1 0 -0.933411 1.276715 1.317171 14 1 0 -1.376304 2.131377 -0.214466 15 1 0 -1.388250 -2.128342 -0.232008 16 1 0 -0.903904 -1.275836 1.296445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5481985 3.5464126 2.2806734 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 226.3284470883 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) = -231.614024716 A.U. after 10 cycles Convg = 0.6320D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064591 0.000160529 0.000132118 2 1 0.000030237 -0.000008785 -0.000011930 3 6 0.000454352 -0.000021115 0.000092761 4 6 0.028200291 0.000642035 0.005182493 5 1 0.000083007 -0.000052271 0.000001165 6 1 0.000019118 0.000005625 0.000002867 7 1 -0.000021002 -0.000029319 -0.000003595 8 1 -0.000033096 0.000036555 -0.000031974 9 6 0.000022940 0.000250163 0.000034618 10 1 -0.000016418 -0.000015730 0.000005674 11 6 -0.028138200 -0.000885729 -0.005286562 12 6 -0.000480732 -0.000047538 -0.000108135 13 1 -0.000017261 0.000015129 0.000042793 14 1 0.000041775 -0.000006059 0.000010892 15 1 -0.000011109 -0.000000157 0.000004910 16 1 -0.000069313 -0.000043334 -0.000068098 ------------------------------------------------------------------- Cartesian Forces: Max 0.028200291 RMS 0.005851677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008733038 RMS 0.001935048 Search for a local minimum. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.16D+00 RLast= 1.77D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00888 0.01509 0.01940 0.02045 0.02092 Eigenvalues --- 0.02223 0.02261 0.02333 0.02376 0.02435 Eigenvalues --- 0.02489 0.02670 0.02844 0.03070 0.10524 Eigenvalues --- 0.10887 0.13902 0.14551 0.15113 0.15173 Eigenvalues --- 0.15202 0.15442 0.15729 0.15765 0.16036 Eigenvalues --- 0.17483 0.32936 0.33102 0.33221 0.33565 Eigenvalues --- 0.33828 0.34019 0.35855 0.36524 0.36532 Eigenvalues --- 0.37098 0.41730 0.44349 0.45294 0.52822 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.97421559D-07. Quartic linear search produced a step of 0.25730. Iteration 1 RMS(Cart)= 0.00150473 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 -0.00001 0.00001 -0.00004 -0.00003 2.03336 R2 2.57143 0.00059 -0.00017 -0.00012 -0.00028 2.57115 R3 2.64741 0.00248 -0.00002 0.00026 0.00023 2.64764 R4 5.61356 -0.00066 -0.00031 0.00079 0.00048 5.61404 R5 5.29889 -0.00345 -0.00027 0.00148 0.00121 5.30009 R6 5.37971 -0.00030 -0.00046 -0.00087 -0.00133 5.37839 R7 5.46302 -0.00018 0.00072 0.00057 0.00129 5.46431 R8 5.38620 -0.00080 -0.00215 -0.00303 -0.00518 5.38102 R9 2.02539 0.00014 -0.00008 0.00000 -0.00007 2.02532 R10 2.02884 -0.00033 -0.00004 0.00003 -0.00001 2.02884 R11 5.37880 -0.00028 -0.00049 0.00030 -0.00019 5.37861 R12 4.37578 0.00007 0.00000 0.00000 0.00000 4.37577 R13 5.06736 0.00063 0.00043 -0.00069 -0.00026 5.06710 R14 4.83091 -0.00001 -0.00094 -0.00072 -0.00166 4.82925 R15 2.03004 0.00203 0.00001 0.00009 0.00009 2.03013 R16 2.02871 0.00186 -0.00002 0.00009 0.00008 2.02879 R17 5.29880 -0.00347 0.00050 0.00039 0.00088 5.29969 R18 4.15741 -0.00873 0.00000 0.00000 0.00000 4.15741 R19 4.81401 -0.00350 0.00032 -0.00126 -0.00094 4.81307 R20 4.93944 -0.00354 -0.00030 0.00199 0.00169 4.94113 R21 5.38455 -0.00078 -0.00160 -0.00187 -0.00347 5.38108 R22 4.83025 -0.00001 -0.00039 -0.00077 -0.00117 4.82908 R23 5.06774 0.00063 0.00028 -0.00092 -0.00064 5.06710 R24 4.94054 -0.00357 0.00002 0.00017 0.00019 4.94072 R25 5.46102 -0.00017 0.00192 0.00105 0.00297 5.46398 R26 4.81238 -0.00347 0.00068 0.00007 0.00075 4.81313 R27 2.03340 -0.00002 -0.00001 -0.00004 -0.00005 2.03336 R28 2.64731 0.00254 -0.00004 0.00040 0.00036 2.64767 R29 2.57142 0.00058 -0.00015 -0.00014 -0.00028 2.57114 R30 2.02874 0.00187 -0.00007 0.00013 0.00006 2.02881 R31 2.03011 0.00199 0.00004 -0.00006 -0.00001 2.03010 R32 2.02884 -0.00033 -0.00003 0.00001 -0.00001 2.02883 R33 2.02545 0.00012 -0.00008 -0.00006 -0.00014 2.02531 A1 2.06753 0.00018 -0.00001 0.00020 0.00019 2.06771 A2 2.05378 0.00004 0.00006 -0.00007 0.00000 2.05378 A3 2.13634 -0.00036 0.00005 -0.00026 -0.00020 2.13613 A4 2.10793 0.00015 -0.00015 -0.00014 -0.00029 2.10764 A5 2.10982 0.00008 0.00007 0.00035 0.00041 2.11024 A6 2.01836 -0.00022 0.00015 0.00022 0.00037 2.01874 A7 2.08415 -0.00159 -0.00018 0.00005 -0.00013 2.08402 A8 2.07730 -0.00131 0.00012 -0.00042 -0.00030 2.07700 A9 2.00293 0.00027 -0.00008 -0.00002 -0.00009 2.00284 A10 2.05366 0.00005 0.00008 0.00006 0.00014 2.05380 A11 2.06745 0.00018 0.00004 0.00023 0.00027 2.06772 A12 2.13646 -0.00036 -0.00006 -0.00025 -0.00031 2.13615 A13 2.07741 -0.00132 0.00005 -0.00044 -0.00039 2.07701 A14 2.08401 -0.00157 -0.00015 0.00016 0.00001 2.08402 A15 2.00285 0.00027 -0.00003 0.00001 -0.00002 2.00283 A16 2.10983 0.00007 0.00011 0.00027 0.00038 2.11021 A17 2.10801 0.00015 -0.00016 -0.00023 -0.00038 2.10762 A18 2.01840 -0.00023 0.00018 0.00014 0.00032 2.01872 D1 -2.98862 0.00020 -0.00039 -0.00160 -0.00199 -2.99061 D2 -0.18590 0.00016 -0.00014 -0.00004 -0.00018 -0.18608 D3 0.39962 0.00088 -0.00090 -0.00099 -0.00189 0.39773 D4 -3.08084 0.00084 -0.00065 0.00057 -0.00008 -3.08093 D5 0.27912 0.00288 -0.00070 0.00066 -0.00005 0.27907 D6 2.89026 -0.00245 -0.00100 -0.00014 -0.00115 2.88912 D7 -3.10729 0.00223 -0.00020 0.00009 -0.00011 -3.10740 D8 -0.49614 -0.00310 -0.00050 -0.00071 -0.00121 -0.49736 D9 2.88998 -0.00244 -0.00087 -0.00007 -0.00094 2.88904 D10 0.27909 0.00288 -0.00058 0.00049 -0.00009 0.27900 D11 -0.49678 -0.00308 -0.00060 0.00017 -0.00043 -0.49721 D12 -3.10767 0.00224 -0.00031 0.00072 0.00042 -3.10726 D13 -0.18598 0.00016 -0.00014 0.00006 -0.00008 -0.18606 D14 -2.98909 0.00022 -0.00066 -0.00060 -0.00126 -2.99035 D15 -3.08056 0.00082 -0.00042 -0.00016 -0.00057 -3.08114 D16 0.39951 0.00088 -0.00094 -0.00082 -0.00176 0.39776 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004229 0.001800 NO RMS Displacement 0.001505 0.001200 NO Predicted change in Energy=-6.938840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041748 -1.142535 -0.190746 2 1 0 -0.233764 -1.627416 0.729456 3 6 0 0.193976 0.209515 -0.191175 4 6 0 0.501645 -1.949944 -1.239358 5 1 0 0.331371 0.745343 -1.109141 6 1 0 -0.117807 0.799839 0.649634 7 1 0 0.327886 -3.009525 -1.204468 8 1 0 0.559024 -1.536131 -2.228325 9 6 0 2.872670 -0.508870 -0.831164 10 1 0 3.150020 -0.038890 -1.758516 11 6 0 2.664488 -1.894372 -0.840560 12 6 0 2.474670 0.281010 0.202704 13 1 0 2.619933 -2.420431 0.094261 14 1 0 3.026750 -2.476588 -1.667524 15 1 0 2.596533 1.346866 0.161006 16 1 0 2.323168 -0.130959 1.180443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.360593 2.098771 0.000000 4 C 1.401071 2.126283 2.420044 0.000000 5 H 2.119296 3.054473 1.071752 2.703798 0.000000 6 H 2.122384 2.431334 1.073615 3.393128 1.816046 7 H 2.143632 2.442485 3.377412 1.074301 3.756080 8 H 2.138743 3.063546 2.707494 1.073587 2.551377 9 C 2.970822 3.651932 2.846237 2.804474 2.847546 10 H 3.652026 4.490370 3.355066 3.306894 2.996914 11 C 2.804689 3.306975 3.309301 2.200005 3.533223 12 C 2.846119 3.354873 2.315560 3.309007 2.555440 13 H 2.891588 3.029180 3.589339 2.546967 4.087519 14 H 3.587590 4.134919 4.173652 2.614734 4.237652 15 H 3.584379 4.144885 2.681395 4.149521 2.665720 16 H 2.847511 2.996777 2.555526 3.533000 3.158695 6 7 8 9 10 6 H 0.000000 7 H 4.259999 0.000000 8 H 3.767958 1.809032 0.000000 9 C 3.584471 3.587277 2.891415 0.000000 10 H 4.145039 4.134742 3.029144 1.076005 0.000000 11 C 4.149773 2.614518 2.547000 1.401086 2.126311 12 C 2.681393 4.173300 3.589096 1.360587 2.098766 13 H 4.263073 2.699483 3.228581 2.138773 3.063579 14 H 5.098277 2.789679 2.699746 2.143631 2.442509 15 H 2.811696 5.097982 4.262865 2.122359 2.431302 16 H 2.665802 4.237345 4.087348 2.119276 3.054446 11 12 13 14 15 11 C 0.000000 12 C 2.420066 0.000000 13 H 1.073598 2.707516 0.000000 14 H 1.074280 3.377409 1.809017 0.000000 15 H 3.393136 1.073610 3.767960 4.259977 0.000000 16 H 2.703808 1.071748 2.551380 3.756051 1.816024 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 1.452334 -0.009100 0.311847 2 1 0 1.811749 -0.000616 1.326015 3 6 0 1.130477 -1.204679 -0.252256 4 6 0 1.069945 1.214607 -0.253237 5 1 0 0.901641 -1.273917 -1.297001 6 1 0 1.387805 -2.128909 0.229647 7 1 0 1.377119 2.131053 0.215691 8 1 0 0.933952 1.277182 -1.316336 9 6 0 -1.452277 -0.010153 -0.311866 10 1 0 -1.811825 -0.002008 -1.325989 11 6 0 -1.070973 1.213914 0.253211 12 6 0 -1.129449 -1.205445 0.252277 13 1 0 -0.934977 1.276621 1.316313 14 1 0 -1.379007 2.130065 -0.215682 15 1 0 -1.386140 -2.129883 -0.229554 16 1 0 -0.900660 -1.274456 1.297043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5487376 3.5462195 2.2807271 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 226.3317775943 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) = -231.614025475 A.U. after 10 cycles Convg = 0.3017D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049945 0.000094944 0.000127587 2 1 0.000007290 -0.000003363 -0.000001688 3 6 0.000466939 -0.000011327 0.000084556 4 6 0.028244952 0.000620153 0.005097397 5 1 0.000011749 -0.000000124 -0.000005836 6 1 0.000006991 -0.000002365 -0.000009336 7 1 -0.000014009 0.000005166 -0.000008180 8 1 -0.000004132 0.000018809 -0.000012042 9 6 0.000044560 0.000154727 0.000006196 10 1 -0.000013987 -0.000007624 -0.000005604 11 6 -0.028234787 -0.000837093 -0.005192920 12 6 -0.000445174 -0.000021246 -0.000096601 13 1 0.000003783 0.000010255 0.000017204 14 1 0.000006081 -0.000008121 -0.000007135 15 1 -0.000009846 -0.000004156 0.000001668 16 1 -0.000020465 -0.000008633 0.000004735 ------------------------------------------------------------------- Cartesian Forces: Max 0.028244952 RMS 0.005862141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008747189 RMS 0.001937906 Search for a local minimum. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 1.09D+00 RLast= 9.00D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00846 0.01441 0.01940 0.02045 0.02076 Eigenvalues --- 0.02223 0.02266 0.02339 0.02373 0.02437 Eigenvalues --- 0.02498 0.02588 0.02840 0.03278 0.09483 Eigenvalues --- 0.10884 0.13908 0.14551 0.15149 0.15159 Eigenvalues --- 0.15194 0.15476 0.15729 0.15772 0.16038 Eigenvalues --- 0.17692 0.32585 0.32954 0.33221 0.33326 Eigenvalues --- 0.33829 0.34052 0.35861 0.36524 0.36530 Eigenvalues --- 0.37251 0.40680 0.44408 0.45482 0.55051 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.81227136D-07. Quartic linear search produced a step of 0.23146. Iteration 1 RMS(Cart)= 0.00033265 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00000 -0.00001 0.00000 -0.00001 2.03335 R2 2.57115 0.00062 -0.00007 -0.00010 -0.00017 2.57098 R3 2.64764 0.00253 0.00005 0.00031 0.00036 2.64800 R4 5.61404 -0.00069 0.00011 0.00020 0.00031 5.61435 R5 5.30009 -0.00349 0.00028 -0.00045 -0.00017 5.29993 R6 5.37839 -0.00027 -0.00031 0.00033 0.00002 5.37840 R7 5.46431 -0.00018 0.00030 -0.00031 -0.00002 5.46429 R8 5.38102 -0.00072 -0.00120 -0.00020 -0.00140 5.37962 R9 2.02532 0.00014 -0.00002 0.00002 0.00000 2.02532 R10 2.02884 -0.00034 0.00000 -0.00003 -0.00003 2.02881 R11 5.37861 -0.00028 -0.00005 -0.00015 -0.00020 5.37841 R12 4.37577 0.00007 0.00000 0.00000 0.00000 4.37577 R13 5.06710 0.00064 -0.00006 -0.00025 -0.00031 5.06679 R14 4.82925 -0.00001 -0.00038 -0.00056 -0.00095 4.82830 R15 2.03013 0.00200 0.00002 -0.00004 -0.00001 2.03012 R16 2.02879 0.00185 0.00002 0.00003 0.00005 2.02884 R17 5.29969 -0.00348 0.00020 0.00035 0.00055 5.30024 R18 4.15741 -0.00875 0.00000 0.00000 0.00000 4.15740 R19 4.81307 -0.00348 -0.00022 0.00068 0.00046 4.81353 R20 4.94113 -0.00358 0.00039 -0.00035 0.00004 4.94117 R21 5.38108 -0.00073 -0.00080 -0.00036 -0.00117 5.37992 R22 4.82908 0.00000 -0.00027 -0.00024 -0.00051 4.82857 R23 5.06710 0.00064 -0.00015 -0.00023 -0.00038 5.06672 R24 4.94072 -0.00357 0.00004 0.00052 0.00056 4.94129 R25 5.46398 -0.00018 0.00069 0.00015 0.00083 5.46482 R26 4.81313 -0.00348 0.00017 0.00041 0.00058 4.81372 R27 2.03336 0.00000 -0.00001 0.00000 -0.00001 2.03334 R28 2.64767 0.00251 0.00008 0.00024 0.00033 2.64800 R29 2.57114 0.00062 -0.00007 -0.00008 -0.00014 2.57099 R30 2.02881 0.00184 0.00001 0.00000 0.00001 2.02882 R31 2.03010 0.00202 0.00000 0.00005 0.00005 2.03014 R32 2.02883 -0.00034 0.00000 -0.00001 -0.00002 2.02881 R33 2.02531 0.00015 -0.00003 0.00004 0.00001 2.02532 A1 2.06771 0.00017 0.00004 0.00013 0.00017 2.06789 A2 2.05378 0.00005 0.00000 0.00007 0.00006 2.05384 A3 2.13613 -0.00035 -0.00005 -0.00019 -0.00023 2.13590 A4 2.10764 0.00018 -0.00007 -0.00002 -0.00009 2.10756 A5 2.11024 0.00006 0.00010 0.00003 0.00013 2.11037 A6 2.01874 -0.00024 0.00009 0.00001 0.00009 2.01883 A7 2.08402 -0.00160 -0.00003 0.00001 -0.00002 2.08400 A8 2.07700 -0.00129 -0.00007 -0.00013 -0.00020 2.07680 A9 2.00284 0.00026 -0.00002 0.00001 -0.00002 2.00283 A10 2.05380 0.00004 0.00003 0.00001 0.00004 2.05384 A11 2.06772 0.00017 0.00006 0.00012 0.00019 2.06790 A12 2.13615 -0.00036 -0.00007 -0.00022 -0.00029 2.13586 A13 2.07701 -0.00129 -0.00009 -0.00014 -0.00023 2.07679 A14 2.08402 -0.00160 0.00000 -0.00001 -0.00001 2.08401 A15 2.00283 0.00026 -0.00001 0.00002 0.00002 2.00285 A16 2.11021 0.00006 0.00009 0.00009 0.00018 2.11039 A17 2.10762 0.00018 -0.00009 0.00002 -0.00007 2.10756 A18 2.01872 -0.00024 0.00007 0.00005 0.00013 2.01884 D1 -2.99061 0.00023 -0.00046 -0.00010 -0.00056 -2.99117 D2 -0.18608 0.00017 -0.00004 -0.00004 -0.00008 -0.18615 D3 0.39773 0.00088 -0.00044 -0.00015 -0.00059 0.39714 D4 -3.08093 0.00082 -0.00002 -0.00008 -0.00010 -3.08103 D5 0.27907 0.00288 -0.00001 0.00035 0.00034 0.27941 D6 2.88912 -0.00245 -0.00027 0.00013 -0.00014 2.88898 D7 -3.10740 0.00224 -0.00003 0.00041 0.00038 -3.10702 D8 -0.49736 -0.00308 -0.00028 0.00018 -0.00010 -0.49746 D9 2.88904 -0.00245 -0.00022 0.00022 0.00000 2.88904 D10 0.27900 0.00288 -0.00002 0.00048 0.00046 0.27945 D11 -0.49721 -0.00309 -0.00010 -0.00018 -0.00028 -0.49750 D12 -3.10726 0.00224 0.00010 0.00008 0.00017 -3.10708 D13 -0.18606 0.00017 -0.00002 -0.00008 -0.00010 -0.18616 D14 -2.99035 0.00021 -0.00029 -0.00065 -0.00094 -2.99130 D15 -3.08114 0.00083 -0.00013 0.00034 0.00021 -3.08093 D16 0.39776 0.00088 -0.00041 -0.00023 -0.00064 0.39712 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-1.842706D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3606 -DE/DX = 0.0006 ! ! R3 R(1,4) 1.4011 -DE/DX = 0.0025 ! ! R4 R(1,9) 2.9708 -DE/DX = -0.0007 ! ! R5 R(1,11) 2.8047 -DE/DX = -0.0035 ! ! R6 R(1,12) 2.8461 -DE/DX = -0.0003 ! ! R7 R(1,13) 2.8916 -DE/DX = -0.0002 ! ! R8 R(1,16) 2.8475 -DE/DX = -0.0007 ! ! R9 R(3,5) 1.0718 -DE/DX = 0.0001 ! ! R10 R(3,6) 1.0736 -DE/DX = -0.0003 ! ! R11 R(3,9) 2.8462 -DE/DX = -0.0003 ! ! R12 R(3,12) 2.3156 -DE/DX = 0.0001 ! ! R13 R(3,15) 2.6814 -DE/DX = 0.0006 ! ! R14 R(3,16) 2.5555 -DE/DX = 0.0 ! ! R15 R(4,7) 1.0743 -DE/DX = 0.002 ! ! R16 R(4,8) 1.0736 -DE/DX = 0.0018 ! ! R17 R(4,9) 2.8045 -DE/DX = -0.0035 ! ! R18 R(4,11) 2.2 -DE/DX = -0.0087 ! ! R19 R(4,13) 2.547 -DE/DX = -0.0035 ! ! R20 R(4,14) 2.6147 -DE/DX = -0.0036 ! ! R21 R(5,9) 2.8475 -DE/DX = -0.0007 ! ! R22 R(5,12) 2.5554 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6814 -DE/DX = 0.0006 ! ! R24 R(7,11) 2.6145 -DE/DX = -0.0036 ! ! R25 R(8,9) 2.8914 -DE/DX = -0.0002 ! ! R26 R(8,11) 2.547 -DE/DX = -0.0035 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.4011 -DE/DX = 0.0025 ! ! R29 R(9,12) 1.3606 -DE/DX = 0.0006 ! ! R30 R(11,13) 1.0736 -DE/DX = 0.0018 ! ! R31 R(11,14) 1.0743 -DE/DX = 0.002 ! ! R32 R(12,15) 1.0736 -DE/DX = -0.0003 ! ! R33 R(12,16) 1.0717 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 118.4713 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 117.6729 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3914 -DE/DX = -0.0004 ! ! A4 A(1,3,5) 120.7591 -DE/DX = 0.0002 ! ! A5 A(1,3,6) 120.9077 -DE/DX = 0.0001 ! ! A6 A(5,3,6) 115.6652 -DE/DX = -0.0002 ! ! A7 A(1,4,7) 119.4054 -DE/DX = -0.0016 ! ! A8 A(1,4,8) 119.0034 -DE/DX = -0.0013 ! ! A9 A(7,4,8) 114.7544 -DE/DX = 0.0003 ! ! A10 A(10,9,11) 117.6742 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.4714 -DE/DX = 0.0002 ! ! A12 A(11,9,12) 122.3926 -DE/DX = -0.0004 ! ! A13 A(9,11,13) 119.0041 -DE/DX = -0.0013 ! ! A14 A(9,11,14) 119.4055 -DE/DX = -0.0016 ! ! A15 A(13,11,14) 114.7536 -DE/DX = 0.0003 ! ! A16 A(9,12,15) 120.9062 -DE/DX = 0.0001 ! ! A17 A(9,12,16) 120.7579 -DE/DX = 0.0002 ! ! A18 A(15,12,16) 115.6639 -DE/DX = -0.0002 ! ! D1 D(2,1,3,5) -171.3493 -DE/DX = 0.0002 ! ! D2 D(2,1,3,6) -10.6614 -DE/DX = 0.0002 ! ! D3 D(4,1,3,5) 22.7881 -DE/DX = 0.0009 ! ! D4 D(4,1,3,6) -176.5241 -DE/DX = 0.0008 ! ! D5 D(2,1,4,7) 15.9896 -DE/DX = 0.0029 ! ! D6 D(2,1,4,8) 165.5342 -DE/DX = -0.0024 ! ! D7 D(3,1,4,7) -178.041 -DE/DX = 0.0022 ! ! D8 D(3,1,4,8) -28.4964 -DE/DX = -0.0031 ! ! D9 D(10,9,11,13) 165.5298 -DE/DX = -0.0024 ! ! D10 D(10,9,11,14) 15.9854 -DE/DX = 0.0029 ! ! D11 D(12,9,11,13) -28.4882 -DE/DX = -0.0031 ! ! D12 D(12,9,11,14) -178.0327 -DE/DX = 0.0022 ! ! D13 D(10,9,12,15) -10.6607 -DE/DX = 0.0002 ! ! D14 D(10,9,12,16) -171.3347 -DE/DX = 0.0002 ! ! D15 D(11,9,12,15) -176.5361 -DE/DX = 0.0008 ! ! D16 D(11,9,12,16) 22.7899 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041748 -1.142535 -0.190746 2 1 0 -0.233764 -1.627416 0.729456 3 6 0 0.193976 0.209515 -0.191175 4 6 0 0.501645 -1.949944 -1.239358 5 1 0 0.331371 0.745343 -1.109141 6 1 0 -0.117807 0.799839 0.649634 7 1 0 0.327886 -3.009525 -1.204468 8 1 0 0.559024 -1.536131 -2.228325 9 6 0 2.872670 -0.508870 -0.831164 10 1 0 3.150020 -0.038890 -1.758516 11 6 0 2.664488 -1.894372 -0.840560 12 6 0 2.474670 0.281010 0.202704 13 1 0 2.619933 -2.420431 0.094261 14 1 0 3.026750 -2.476588 -1.667524 15 1 0 2.596533 1.346866 0.161006 16 1 0 2.323168 -0.130959 1.180443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.360593 2.098771 0.000000 4 C 1.401071 2.126283 2.420044 0.000000 5 H 2.119296 3.054473 1.071752 2.703798 0.000000 6 H 2.122384 2.431334 1.073615 3.393128 1.816046 7 H 2.143632 2.442485 3.377412 1.074301 3.756080 8 H 2.138743 3.063546 2.707494 1.073587 2.551377 9 C 2.970822 3.651932 2.846237 2.804474 2.847546 10 H 3.652026 4.490370 3.355066 3.306894 2.996914 11 C 2.804689 3.306975 3.309301 2.200005 3.533223 12 C 2.846119 3.354873 2.315560 3.309007 2.555440 13 H 2.891588 3.029180 3.589339 2.546967 4.087519 14 H 3.587590 4.134919 4.173652 2.614734 4.237652 15 H 3.584379 4.144885 2.681395 4.149521 2.665720 16 H 2.847511 2.996777 2.555526 3.533000 3.158695 6 7 8 9 10 6 H 0.000000 7 H 4.259999 0.000000 8 H 3.767958 1.809032 0.000000 9 C 3.584471 3.587277 2.891415 0.000000 10 H 4.145039 4.134742 3.029144 1.076005 0.000000 11 C 4.149773 2.614518 2.547000 1.401086 2.126311 12 C 2.681393 4.173300 3.589096 1.360587 2.098766 13 H 4.263073 2.699483 3.228581 2.138773 3.063579 14 H 5.098277 2.789679 2.699746 2.143631 2.442509 15 H 2.811696 5.097982 4.262865 2.122359 2.431302 16 H 2.665802 4.237345 4.087348 2.119276 3.054446 11 12 13 14 15 11 C 0.000000 12 C 2.420066 0.000000 13 H 1.073598 2.707516 0.000000 14 H 1.074280 3.377409 1.809017 0.000000 15 H 3.393136 1.073610 3.767960 4.259977 0.000000 16 H 2.703808 1.071748 2.551380 3.756051 1.816024 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 1.452334 -0.009100 0.311847 2 1 0 1.811749 -0.000616 1.326015 3 6 0 1.130477 -1.204679 -0.252256 4 6 0 1.069945 1.214607 -0.253237 5 1 0 0.901641 -1.273917 -1.297001 6 1 0 1.387805 -2.128909 0.229647 7 1 0 1.377119 2.131053 0.215691 8 1 0 0.933952 1.277182 -1.316336 9 6 0 -1.452277 -0.010153 -0.311866 10 1 0 -1.811825 -0.002008 -1.325989 11 6 0 -1.070973 1.213914 0.253211 12 6 0 -1.129449 -1.205445 0.252277 13 1 0 -0.934977 1.276621 1.316313 14 1 0 -1.379007 2.130065 -0.215682 15 1 0 -1.386140 -2.129883 -0.229554 16 1 0 -0.900660 -1.274456 1.297043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5487376 3.5462195 2.2807271 ********************************************************************** 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 -- -11.17453 -11.17384 -11.16577 -11.16495 -11.15418 Alpha occ. eigenvalues -- -11.15415 -1.08648 -1.04139 -0.93644 -0.88138 Alpha occ. eigenvalues -- -0.75652 -0.74708 -0.65257 -0.63828 -0.60223 Alpha occ. eigenvalues -- -0.58051 -0.52980 -0.51571 -0.50195 -0.49432 Alpha occ. eigenvalues -- -0.47756 -0.31022 -0.29317 Alpha virt. eigenvalues -- 0.14687 0.17616 0.28228 0.28799 0.31433 Alpha virt. eigenvalues -- 0.31456 0.32674 0.32952 0.37623 0.38235 Alpha virt. eigenvalues -- 0.38695 0.38788 0.41613 0.53918 0.53975 Alpha virt. eigenvalues -- 0.58487 0.58959 0.87053 0.87519 0.89072 Alpha virt. eigenvalues -- 0.93202 0.98426 1.00425 1.05217 1.06813 Alpha virt. eigenvalues -- 1.06902 1.07990 1.11430 1.13545 1.17380 Alpha virt. eigenvalues -- 1.23568 1.29934 1.30573 1.31849 1.34122 Alpha virt. eigenvalues -- 1.34869 1.38037 1.40233 1.40719 1.43358 Alpha virt. eigenvalues -- 1.46128 1.51507 1.60550 1.63527 1.66575 Alpha virt. eigenvalues -- 1.75557 1.84511 1.96108 2.21319 2.25227 Alpha virt. eigenvalues -- 2.62034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266925 0.405276 0.473590 0.406341 -0.052431 -0.047518 2 H 0.405276 0.462733 -0.041297 -0.039673 0.002200 -0.002100 3 C 0.473590 -0.041297 5.285575 -0.103550 0.399396 0.391707 4 C 0.406341 -0.039673 -0.103550 5.288751 0.000281 0.002893 5 H -0.052431 0.002200 0.399396 0.000281 0.465005 -0.023205 6 H -0.047518 -0.002100 0.391707 0.002893 -0.023205 0.468636 7 H -0.045575 -0.002066 0.003044 0.388337 -0.000007 -0.000056 8 H -0.051584 0.002139 0.000809 0.394442 0.001792 -0.000012 9 C -0.033216 0.000023 -0.027914 -0.034871 -0.003294 0.000354 10 H 0.000023 0.000003 0.000007 0.000259 0.000239 -0.000004 11 C -0.034850 0.000260 -0.015357 0.142380 0.000249 0.000082 12 C -0.027929 0.000007 0.052257 -0.015368 -0.008160 -0.003338 13 H -0.002657 0.000216 0.000290 -0.011262 0.000004 -0.000003 14 H 0.000482 -0.000007 0.000115 -0.007938 -0.000004 0.000000 15 H 0.000354 -0.000004 -0.003339 0.000082 -0.000189 -0.000043 16 H -0.003296 0.000239 -0.008158 0.000250 0.000408 -0.000189 7 8 9 10 11 12 1 C -0.045575 -0.051584 -0.033216 0.000023 -0.034850 -0.027929 2 H -0.002066 0.002139 0.000023 0.000003 0.000260 0.000007 3 C 0.003044 0.000809 -0.027914 0.000007 -0.015357 0.052257 4 C 0.388337 0.394442 -0.034871 0.000259 0.142380 -0.015368 5 H -0.000007 0.001792 -0.003294 0.000239 0.000249 -0.008160 6 H -0.000056 -0.000012 0.000354 -0.000004 0.000082 -0.003338 7 H 0.474218 -0.023830 0.000482 -0.000007 -0.007946 0.000115 8 H -0.023830 0.472814 -0.002659 0.000216 -0.011260 0.000290 9 C 0.000482 -0.002659 5.266924 0.405274 0.406335 0.473594 10 H -0.000007 0.000216 0.405274 0.462727 -0.039670 -0.041296 11 C -0.007946 -0.011260 0.406335 -0.039670 5.288735 -0.103543 12 C 0.000115 0.000290 0.473594 -0.041296 -0.103543 5.285605 13 H -0.000133 0.000450 -0.051580 0.002138 0.394440 0.000809 14 H 0.000043 -0.000133 -0.045575 -0.002065 0.388337 0.003043 15 H 0.000000 -0.000003 -0.047522 -0.002101 0.002893 0.391710 16 H -0.000004 0.000004 -0.052435 0.002200 0.000280 0.399401 13 14 15 16 1 C -0.002657 0.000482 0.000354 -0.003296 2 H 0.000216 -0.000007 -0.000004 0.000239 3 C 0.000290 0.000115 -0.003339 -0.008158 4 C -0.011262 -0.007938 0.000082 0.000250 5 H 0.000004 -0.000004 -0.000189 0.000408 6 H -0.000003 0.000000 -0.000043 -0.000189 7 H -0.000133 0.000043 0.000000 -0.000004 8 H 0.000450 -0.000133 -0.000003 0.000004 9 C -0.051580 -0.045575 -0.047522 -0.052435 10 H 0.002138 -0.002065 -0.002101 0.002200 11 C 0.394440 0.388337 0.002893 0.000280 12 C 0.000809 0.003043 0.391710 0.399401 13 H 0.472813 -0.023832 -0.000012 0.001792 14 H -0.023832 0.474213 -0.000056 -0.000007 15 H -0.000012 -0.000056 0.468649 -0.023208 16 H 0.001792 -0.000007 -0.023208 0.465020 Mulliken atomic charges: 1 1 C -0.253935 2 H 0.212053 3 C -0.407174 4 C -0.411353 5 H 0.217716 6 H 0.212800 7 H 0.213385 8 H 0.216526 9 C -0.253920 10 H 0.212057 11 C -0.411365 12 C -0.407197 13 H 0.216529 14 H 0.213384 15 H 0.212790 16 H 0.217704 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041882 2 H 0.000000 3 C 0.023343 4 C 0.018558 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.041863 10 H 0.000000 11 C 0.018548 12 C 0.023297 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 604.0131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0084 Z= 0.0000 Tot= 0.0084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7947 YY= -35.6672 ZZ= -36.5651 XY= -0.0039 XZ= 1.9012 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1190 YY= 3.0084 ZZ= 2.1106 XY= -0.0039 XZ= 1.9012 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0040 YYY= -0.8395 ZZZ= 0.0002 XYY= 0.0003 XXY= 0.9466 XXZ= -0.0003 XZZ= -0.0001 YZZ= -0.0570 YYZ= 0.0003 XYZ= -0.2190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.3824 YYYY= -308.4342 ZZZZ= -87.2578 XXXY= -0.0291 XXXZ= 13.9036 YYYX= -0.0101 YYYZ= 0.0053 ZZZX= 2.6394 ZZZY= 0.0016 XXYY= -118.2652 XXZZ= -80.7003 YYZZ= -68.8543 XXYZ= 0.0018 YYXZ= 4.1702 ZZXY= -0.0008 N-N= 2.263317775943D+02 E-N=-9.909088203248D+02 KE= 2.310832831907D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Mar-2011|0||# opt=modredun dant hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.04174827 3,-1.1425353153,-0.1907459392|H,-0.2337642672,-1.6274161172,0.72945554 5|C,0.1939756943,0.2095153015,-0.191174738|C,0.5016447034,-1.949943646 2,-1.239358277|H,0.3313713425,0.7453432556,-1.1091414522|H,-0.11780673 87,0.7998388864,0.649633982|H,0.327885701,-3.0095249673,-1.2044677652| H,0.5590238076,-1.536131259,-2.2283252971|C,2.8726695684,-0.5088703373 ,-0.83116399|H,3.1500204257,-0.0388897211,-1.7585163339|C,2.664488236, -1.8943720815,-0.8405602145|C,2.4746701598,0.2810099619,0.2027043326|H ,2.6199327213,-2.420430645,0.0942609446|H,3.0267497401,-2.4765880625,- 1.667524323|H,2.5965329889,1.3468655891,0.1610058668|H,2.3231677643,-0 .130958882,1.1804425193||Version=IA32W-G03RevE.01|State=1-A|HF=-231.61 40255|RMSD=3.017e-009|RMSF=5.862e-003|Thermal=0.|Dipole=0.0004324,-0.0 029579,-0.0014351|PG=C01 [X(C6H10)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 17:57:16 2011.