Entering Link 1 = C:\G03W\l1.exe PID= 4608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.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, 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-G03RevC.01 3-Apr-2004 15-Feb-2012 ****************************************** %chk=gauche3.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 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; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- gauche3dft ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07481 B2 1.07348 B3 1.3163 B4 1.07507 B5 1.50844 B6 1.08717 B7 1.08437 B8 1.55326 B9 1.08671 B10 1.08363 B11 1.50925 B12 1.07726 B13 1.31646 B14 1.07447 B15 1.07345 A1 116.26147 A2 121.77711 A3 119.91277 A4 124.5324 A5 109.7253 A6 109.74328 A7 111.77672 A8 108.45623 A9 109.19004 A10 111.87034 A11 115.29649 A12 125.03104 A13 121.78096 A14 121.84412 D1 -179.91786 D2 -0.41356 D3 -179.436 D4 -118.55563 D5 -0.60656 D6 120.85331 D7 -171.98288 D8 -54.6748 D9 67.68499 D10 62.43969 D11 -117.23678 D12 -0.33658 D13 179.85321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.3163 estimate D2E/DX2 ! ! R4 R(4,5) 1.0751 estimate D2E/DX2 ! ! R5 R(4,6) 1.5084 estimate D2E/DX2 ! ! R6 R(6,7) 1.0872 estimate D2E/DX2 ! ! R7 R(6,8) 1.0844 estimate D2E/DX2 ! ! R8 R(6,9) 1.5533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0867 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5092 estimate D2E/DX2 ! ! R12 R(12,13) 1.0773 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0745 estimate D2E/DX2 ! ! R15 R(14,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2615 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.9614 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.7771 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9128 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.5324 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5482 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.7253 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.7433 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.7767 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5319 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.6415 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.32 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.4562 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.19 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.8703 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.8747 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.0645 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.2837 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.2965 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.031 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6717 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.781 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8441 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3747 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.6733 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.6508 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.4136 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.436 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -118.5556 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.6066 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.8533 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 62.3835 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -179.6674 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -58.2075 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -171.9829 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -54.6748 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 67.685 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 66.7962 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -175.8958 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -53.536 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -50.2788 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 67.0293 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -170.6109 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 62.4397 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -117.2368 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -57.5368 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 122.7867 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -175.8273 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 4.4962 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.3366 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.8532 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074807 3 1 0 0.962683 0.000000 -0.474982 4 6 0 -1.116758 -0.001604 -0.696782 5 1 0 -1.078343 0.003765 -1.771156 6 6 0 -2.499997 0.010524 -0.095212 7 1 0 -3.035703 -0.888791 -0.388792 8 1 0 -2.428888 0.009821 0.986820 9 6 0 -3.317794 1.248186 -0.555658 10 1 0 -4.242616 1.280813 0.014067 11 1 0 -2.757586 2.148476 -0.332267 12 6 0 -3.647224 1.188580 -2.027305 13 1 0 -4.265303 0.358882 -2.327418 14 6 0 -3.234314 2.053549 -2.929752 15 1 0 -2.616905 2.893085 -2.668097 16 1 0 -3.498342 1.960385 -3.966046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074807 0.000000 3 H 1.073483 1.824446 0.000000 4 C 1.316304 2.094201 2.091237 0.000000 5 H 2.073604 3.043410 2.417823 1.075074 0.000000 6 C 2.501831 2.760261 3.483459 1.508438 2.197711 7 H 3.186942 3.485335 4.096885 2.136424 2.557116 8 H 2.621718 2.430501 3.693198 2.134556 3.070902 9 C 3.588102 3.901812 4.459479 2.535044 2.835694 10 H 4.431757 4.556911 5.382823 3.452664 3.851038 11 H 3.511499 3.768300 4.298455 2.729108 3.080591 12 C 4.338770 4.933362 5.007361 3.096786 2.840519 13 H 4.872215 5.467791 5.558071 3.564023 3.254574 14 C 4.822996 5.542052 5.278043 3.700520 3.192517 15 H 4.726190 5.406243 5.098347 3.809954 3.394090 16 H 5.640127 6.441405 5.994279 4.495490 3.808188 6 7 8 9 10 6 C 0.000000 7 H 1.087169 0.000000 8 H 1.084366 1.751581 0.000000 9 C 1.553258 2.161964 2.168626 0.000000 10 H 2.159235 2.515177 2.418941 1.086714 0.000000 11 H 2.166423 3.050497 2.534142 1.083632 1.754452 12 C 2.537111 2.715539 3.458145 1.509246 2.128426 13 H 2.867125 2.612829 3.805054 2.197219 2.516550 14 C 3.570405 3.892722 4.490553 2.508366 3.206222 15 H 3.865561 4.435449 4.659074 2.767550 3.526522 16 H 4.447697 4.596584 5.429486 3.488635 4.105735 11 12 13 14 15 11 H 0.000000 12 C 2.141497 0.000000 13 H 3.075140 1.077260 0.000000 14 C 2.642576 1.316463 2.073075 0.000000 15 H 2.455674 2.092249 3.042278 1.074466 0.000000 16 H 3.713280 2.092024 2.416224 1.073451 1.825249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537944 -0.683516 0.181400 2 1 0 -3.142906 0.061315 0.665608 3 1 0 -2.954871 -1.671139 0.125377 4 6 0 -1.352642 -0.402163 -0.317154 5 1 0 -0.772964 -1.174193 -0.790152 6 6 0 -0.702919 0.958077 -0.262465 7 1 0 -0.536272 1.325968 -1.271832 8 1 0 -1.362788 1.659437 0.236049 9 6 0 0.659643 0.916337 0.482043 10 1 0 1.010096 1.936285 0.615593 11 1 0 0.515498 0.482824 1.464666 12 6 0 1.696983 0.135408 -0.287306 13 1 0 1.955226 0.539251 -1.252039 14 6 0 2.276322 -0.969501 0.132953 15 1 0 2.044353 -1.401778 1.088884 16 1 0 3.007977 -1.485822 -0.458985 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0087102 1.9298803 1.6594236 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6610106398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4626676. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556727066 A.U. after 13 cycles Convg = 0.8027D-08 -V/T = 2.0046 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 -- -10.18067 -10.17898 -10.17877 -10.17552 -10.16686 Alpha occ. eigenvalues -- -10.16325 -0.81509 -0.77319 -0.71720 -0.63393 Alpha occ. eigenvalues -- -0.56290 -0.54844 -0.47601 -0.46337 -0.43398 Alpha occ. eigenvalues -- -0.43211 -0.39371 -0.37117 -0.36268 -0.33527 Alpha occ. eigenvalues -- -0.32730 -0.26221 -0.24870 Alpha virt. eigenvalues -- 0.02276 0.03405 0.11681 0.12922 0.13398 Alpha virt. eigenvalues -- 0.13827 0.15462 0.17684 0.18558 0.19392 Alpha virt. eigenvalues -- 0.19689 0.20485 0.23465 0.29697 0.30923 Alpha virt. eigenvalues -- 0.37659 0.38246 0.51161 0.51833 0.54259 Alpha virt. eigenvalues -- 0.56030 0.57982 0.59249 0.63944 0.64752 Alpha virt. eigenvalues -- 0.66615 0.67577 0.70161 0.71338 0.73790 Alpha virt. eigenvalues -- 0.74797 0.78598 0.85409 0.87184 0.89366 Alpha virt. eigenvalues -- 0.89934 0.92625 0.94125 0.97003 0.97628 Alpha virt. eigenvalues -- 0.99468 1.00880 1.01682 1.10878 1.15032 Alpha virt. eigenvalues -- 1.19496 1.24456 1.31218 1.35318 1.49558 Alpha virt. eigenvalues -- 1.58878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987096 0.375596 0.368885 0.661520 -0.045070 -0.041389 2 H 0.375596 0.589825 -0.043401 -0.040121 0.005897 -0.012797 3 H 0.368885 -0.043401 0.585167 -0.028424 -0.007885 0.005435 4 C 0.661520 -0.040121 -0.028424 4.844585 0.372030 0.362749 5 H -0.045070 0.005897 -0.007885 0.372030 0.593083 -0.055867 6 C -0.041389 -0.012797 0.005435 0.362749 -0.055867 5.134403 7 H 0.000587 0.000257 -0.000241 -0.039172 -0.001564 0.369324 8 H -0.004698 0.006539 0.000107 -0.046711 0.005244 0.369473 9 C -0.001231 0.000173 -0.000143 -0.055459 -0.004151 0.309938 10 H -0.000055 -0.000015 0.000004 0.006150 0.000117 -0.038967 11 H 0.001840 0.000073 -0.000066 -0.002795 -0.000056 -0.039511 12 C 0.000211 0.000008 0.000006 -0.004469 0.009104 -0.055656 13 H -0.000009 0.000000 0.000000 -0.000534 0.000181 -0.001482 14 C 0.000170 -0.000002 0.000003 0.000498 0.002868 -0.001702 15 H -0.000014 0.000000 0.000000 0.000061 0.000118 0.000265 16 H 0.000001 0.000000 0.000000 -0.000036 0.000029 -0.000145 7 8 9 10 11 12 1 C 0.000587 -0.004698 -0.001231 -0.000055 0.001840 0.000211 2 H 0.000257 0.006539 0.000173 -0.000015 0.000073 0.000008 3 H -0.000241 0.000107 -0.000143 0.000004 -0.000066 0.000006 4 C -0.039172 -0.046711 -0.055459 0.006150 -0.002795 -0.004469 5 H -0.001564 0.005244 -0.004151 0.000117 -0.000056 0.009104 6 C 0.369324 0.369473 0.309938 -0.038967 -0.039511 -0.055656 7 H 0.614964 -0.036103 -0.047669 -0.002166 0.005941 -0.006083 8 H -0.036103 0.608128 -0.031581 -0.003761 -0.002023 0.005064 9 C -0.047669 -0.031581 5.122720 0.361460 0.374496 0.366579 10 H -0.002166 -0.003761 0.361460 0.614103 -0.035569 -0.036815 11 H 0.005941 -0.002023 0.374496 -0.035569 0.599334 -0.045378 12 C -0.006083 0.005064 0.366579 -0.036815 -0.045378 4.843412 13 H 0.004461 -0.000012 -0.055675 -0.002595 0.005182 0.372169 14 C 0.000287 -0.000124 -0.041495 0.001513 -0.005115 0.658434 15 H 0.000026 -0.000007 -0.012768 0.000219 0.006160 -0.040039 16 H 0.000006 0.000004 0.005398 -0.000237 0.000119 -0.026936 13 14 15 16 1 C -0.000009 0.000170 -0.000014 0.000001 2 H 0.000000 -0.000002 0.000000 0.000000 3 H 0.000000 0.000003 0.000000 0.000000 4 C -0.000534 0.000498 0.000061 -0.000036 5 H 0.000181 0.002868 0.000118 0.000029 6 C -0.001482 -0.001702 0.000265 -0.000145 7 H 0.004461 0.000287 0.000026 0.000006 8 H -0.000012 -0.000124 -0.000007 0.000004 9 C -0.055675 -0.041495 -0.012768 0.005398 10 H -0.002595 0.001513 0.000219 -0.000237 11 H 0.005182 -0.005115 0.006160 0.000119 12 C 0.372169 0.658434 -0.040039 -0.026936 13 H 0.612922 -0.047434 0.006133 -0.008407 14 C -0.047434 4.986372 0.377472 0.366737 15 H 0.006133 0.377472 0.581814 -0.042675 16 H -0.008407 0.366737 -0.042675 0.584451 Mulliken atomic charges: 1 1 C -0.303440 2 H 0.117968 3 H 0.120553 4 C -0.029871 5 H 0.125923 6 C -0.304069 7 H 0.137146 8 H 0.130461 9 C -0.290593 10 H 0.136615 11 H 0.137368 12 C -0.039609 13 H 0.115102 14 C -0.298481 15 H 0.123234 16 H 0.121692 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064919 2 H 0.000000 3 H 0.000000 4 C 0.096052 5 H 0.000000 6 C -0.036461 7 H 0.000000 8 H 0.000000 9 C -0.016610 10 H 0.000000 11 H 0.000000 12 C 0.075493 13 H 0.000000 14 C -0.053555 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 770.3618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1730 Y= 0.3729 Z= -0.0895 Tot= 0.4207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3100 YY= -36.8221 ZZ= -38.2383 XY= -0.6061 XZ= -1.6632 YZ= -0.1052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1865 YY= 1.3013 ZZ= -0.1148 XY= -0.6061 XZ= -1.6632 YZ= -0.1052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7450 YYY= -0.0567 ZZZ= -0.1927 XYY= -0.2204 XXY= -3.4646 XXZ= 0.4463 XZZ= 3.2558 YZZ= 0.7398 YYZ= 0.0023 XYZ= -1.4106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -758.9110 YYYY= -214.2272 ZZZZ= -91.5556 XXXY= -8.3922 XXXZ= -24.0642 YYYX= 3.1797 YYYZ= 1.0391 ZZZX= -1.4014 ZZZY= -2.0036 XXYY= -149.9496 XXZZ= -143.2959 YYZZ= -51.3289 XXYZ= 1.3268 YYXZ= 0.3986 ZZXY= -2.6802 N-N= 2.176610106398D+02 E-N=-9.783671490578D+02 KE= 2.334755474295D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015919304 0.000001523 0.008240214 2 1 0.000378460 -0.000047563 0.009454253 3 1 0.008762448 0.000055531 -0.003423135 4 6 -0.022627269 -0.001917138 -0.002594293 5 1 0.000185675 0.000066133 -0.010411887 6 6 0.005638237 0.008181080 -0.005855489 7 1 -0.004904475 -0.007402239 -0.001621294 8 1 0.000333732 -0.000760494 0.008557665 9 6 0.000366534 -0.009241581 -0.007797775 10 1 -0.007068243 0.000737609 0.005284168 11 1 0.003787801 0.007501507 0.001999398 12 6 -0.003385338 -0.007490785 0.021402420 13 1 -0.005741427 -0.008046920 -0.002621973 14 6 0.004866310 0.011047685 -0.013301532 15 1 0.005346406 0.007499709 0.001886086 16 1 -0.001858155 -0.000184057 -0.009196828 ------------------------------------------------------------------- Cartesian Forces: Max 0.022627269 RMS 0.007701924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028816148 RMS 0.006212346 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09173 0.09179 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27376 0.31426 0.31508 Eigenvalues --- 0.35142 0.35195 0.35472 0.35559 0.36327 Eigenvalues --- 0.36596 0.36629 0.36671 0.36793 0.36797 Eigenvalues --- 0.62821 0.628611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.47322109D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04300094 RMS(Int)= 0.00020156 Iteration 2 RMS(Cart)= 0.00039029 RMS(Int)= 0.00002384 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00945 0.00000 0.02543 0.02543 2.05652 R2 2.02859 0.00937 0.00000 0.02510 0.02510 2.05369 R3 2.48745 0.02881 0.00000 0.04544 0.04544 2.53290 R4 2.03160 0.01041 0.00000 0.02803 0.02803 2.05963 R5 2.85053 0.00191 0.00000 0.00597 0.00597 2.85651 R6 2.05445 0.00898 0.00000 0.02516 0.02516 2.07961 R7 2.04915 0.00856 0.00000 0.02377 0.02377 2.07292 R8 2.93523 0.00409 0.00000 0.01466 0.01466 2.94989 R9 2.05359 0.00881 0.00000 0.02464 0.02464 2.07823 R10 2.04777 0.00860 0.00000 0.02383 0.02383 2.07160 R11 2.85206 0.00184 0.00000 0.00575 0.00575 2.85781 R12 2.03573 0.01022 0.00000 0.02772 0.02772 2.06344 R13 2.48775 0.02882 0.00000 0.04547 0.04547 2.53323 R14 2.03045 0.00939 0.00000 0.02524 0.02524 2.05568 R15 2.02853 0.00935 0.00000 0.02504 0.02504 2.05357 A1 2.02915 -0.00080 0.00000 -0.00484 -0.00484 2.02430 A2 2.12863 -0.00003 0.00000 -0.00019 -0.00019 2.12844 A3 2.12541 0.00083 0.00000 0.00503 0.00503 2.13044 A4 2.09287 -0.00055 0.00000 -0.00213 -0.00213 2.09075 A5 2.17350 0.00148 0.00000 0.00656 0.00656 2.18006 A6 2.01670 -0.00093 0.00000 -0.00444 -0.00444 2.01226 A7 1.91507 -0.00084 0.00000 -0.00005 -0.00007 1.91500 A8 1.91538 -0.00146 0.00000 -0.00464 -0.00469 1.91069 A9 1.95087 0.00442 0.00000 0.02288 0.02284 1.97371 A10 1.87679 0.00011 0.00000 -0.01074 -0.01079 1.86600 A11 1.89615 -0.00151 0.00000 -0.00683 -0.00689 1.88926 A12 1.90799 -0.00087 0.00000 -0.00193 -0.00198 1.90601 A13 1.89292 -0.00157 0.00000 -0.00771 -0.00776 1.88516 A14 1.90573 -0.00072 0.00000 -0.00027 -0.00032 1.90540 A15 1.95251 0.00436 0.00000 0.02252 0.02248 1.97498 A16 1.88277 0.00011 0.00000 -0.01041 -0.01045 1.87231 A17 1.90353 -0.00078 0.00000 -0.00030 -0.00030 1.90323 A18 1.92481 -0.00155 0.00000 -0.00506 -0.00513 1.91968 A19 2.01230 -0.00114 0.00000 -0.00548 -0.00548 2.00682 A20 2.18220 0.00173 0.00000 0.00769 0.00769 2.18989 A21 2.08867 -0.00060 0.00000 -0.00221 -0.00221 2.08646 A22 2.12548 0.00005 0.00000 0.00029 0.00029 2.12577 A23 2.12658 0.00077 0.00000 0.00467 0.00467 2.13125 A24 2.03112 -0.00082 0.00000 -0.00497 -0.00497 2.02615 D1 3.13589 0.00004 0.00000 0.00092 0.00092 3.13681 D2 0.01136 0.00005 0.00000 0.00138 0.00138 0.01274 D3 -0.00722 0.00004 0.00000 0.00099 0.00099 -0.00623 D4 -3.13175 0.00005 0.00000 0.00145 0.00145 -3.13030 D5 -2.06919 0.00057 0.00000 0.00949 0.00951 -2.05967 D6 -0.01059 -0.00067 0.00000 -0.00639 -0.00639 -0.01698 D7 2.10929 0.00016 0.00000 0.00319 0.00316 2.11245 D8 1.08880 0.00058 0.00000 0.00992 0.00994 1.09874 D9 -3.13579 -0.00066 0.00000 -0.00596 -0.00596 3.14144 D10 -1.01591 0.00017 0.00000 0.00362 0.00360 -1.01232 D11 -3.00167 0.00071 0.00000 0.00910 0.00906 -2.99260 D12 -0.95426 -0.00044 0.00000 -0.00785 -0.00788 -0.96213 D13 1.18133 0.00000 0.00000 0.00057 0.00058 1.18190 D14 1.16581 -0.00003 0.00000 -0.00082 -0.00082 1.16500 D15 -3.06996 -0.00118 0.00000 -0.01776 -0.01776 -3.08772 D16 -0.93438 -0.00074 0.00000 -0.00935 -0.00930 -0.94368 D17 -0.87753 0.00118 0.00000 0.01699 0.01698 -0.86055 D18 1.16988 0.00003 0.00000 0.00005 0.00004 1.16992 D19 -2.97772 0.00047 0.00000 0.00846 0.00849 -2.96923 D20 1.08978 -0.00035 0.00000 -0.01191 -0.01189 1.07789 D21 -2.04617 -0.00033 0.00000 -0.01081 -0.01079 -2.05696 D22 -1.00421 -0.00063 0.00000 -0.01629 -0.01631 -1.02052 D23 2.14303 -0.00061 0.00000 -0.01519 -0.01521 2.12782 D24 -3.06877 0.00062 0.00000 -0.00042 -0.00043 -3.06920 D25 0.07847 0.00065 0.00000 0.00068 0.00067 0.07914 D26 -0.00587 -0.00007 0.00000 -0.00213 -0.00213 -0.00801 D27 3.13903 -0.00005 0.00000 -0.00146 -0.00146 3.13757 D28 -3.14159 -0.00005 0.00000 -0.00098 -0.00098 3.14062 D29 0.00331 -0.00002 0.00000 -0.00031 -0.00031 0.00300 Item Value Threshold Converged? Maximum Force 0.028816 0.000450 NO RMS Force 0.006212 0.000300 NO Maximum Displacement 0.105771 0.001800 NO RMS Displacement 0.043189 0.001200 NO Predicted change in Energy=-2.776462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037727 -0.025058 0.034348 2 1 0 0.031638 -0.010958 1.122502 3 1 0 1.017235 -0.041368 -0.436141 4 6 0 -1.095535 -0.023987 -0.681372 5 1 0 -1.048337 -0.033942 -1.770214 6 6 0 -2.488553 0.012039 -0.095600 7 1 0 -3.034045 -0.900940 -0.378386 8 1 0 -2.424719 0.019393 0.999460 9 6 0 -3.320249 1.244990 -0.569812 10 1 0 -4.249784 1.274276 0.017184 11 1 0 -2.764086 2.162487 -0.344807 12 6 0 -3.666916 1.198256 -2.041087 13 1 0 -4.284797 0.349943 -2.342573 14 6 0 -3.274248 2.090225 -2.961531 15 1 0 -2.659228 2.949057 -2.701697 16 1 0 -3.553191 2.001257 -4.008045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088262 0.000000 3 H 1.086767 1.844368 0.000000 4 C 1.340350 2.127122 2.127025 0.000000 5 H 2.106195 3.087827 2.458941 1.089909 0.000000 6 C 2.529892 2.799225 3.522693 1.511597 2.209224 7 H 3.220761 3.527484 4.141867 2.149109 2.575249 8 H 2.645195 2.459624 3.729838 2.143318 3.093278 9 C 3.640609 3.959354 4.526185 2.563612 2.870230 10 H 4.480102 4.604794 5.447744 3.481775 3.893006 11 H 3.574810 3.833136 4.377637 2.770922 3.130476 12 C 4.419085 5.014958 5.104292 3.155108 2.906655 13 H 4.947180 5.546945 5.647933 3.615357 3.309024 14 C 4.941547 5.658902 5.416466 3.796815 3.299395 15 H 4.858484 5.534162 5.252786 3.919928 3.515809 16 H 5.774218 6.574384 6.149765 4.605262 3.927368 6 7 8 9 10 6 C 0.000000 7 H 1.100481 0.000000 8 H 1.096944 1.765432 0.000000 9 C 1.561015 2.173378 2.183272 0.000000 10 H 2.169770 2.523106 2.422903 1.099754 0.000000 11 H 2.182304 3.075482 2.552465 1.096241 1.768405 12 C 2.565263 2.751677 3.489656 1.512287 2.140560 13 H 2.896474 2.643315 3.839054 2.207746 2.534575 14 C 3.626256 3.959470 4.549670 2.537096 3.238856 15 H 3.930261 4.512287 4.726149 2.808153 3.567503 16 H 4.516378 4.676183 5.502394 3.528122 4.149243 11 12 13 14 15 11 H 0.000000 12 C 2.149933 0.000000 13 H 3.096603 1.091928 0.000000 14 C 2.666970 1.340527 2.105446 0.000000 15 H 2.486889 2.125357 3.086558 1.087821 0.000000 16 H 3.750733 2.127597 2.456804 1.086700 1.845004 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592871 -0.684054 0.184422 2 1 0 -3.195424 0.067854 0.690266 3 1 0 -3.029452 -1.676907 0.115849 4 6 0 -1.385639 -0.400873 -0.324437 5 1 0 -0.810095 -1.182411 -0.820269 6 6 0 -0.712373 0.950650 -0.253551 7 1 0 -0.553463 1.340164 -1.270452 8 1 0 -1.371264 1.660916 0.260910 9 6 0 0.667434 0.909632 0.475293 10 1 0 1.008461 1.945621 0.616312 11 1 0 0.535415 0.471880 1.471631 12 6 0 1.722088 0.142817 -0.290679 13 1 0 1.970291 0.554174 -1.271233 14 6 0 2.340309 -0.967421 0.136154 15 1 0 2.122053 -1.407986 1.106526 16 1 0 3.089796 -1.477810 -0.462754 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0138452 1.8501073 1.6021204 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9718750626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4626681. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559259415 A.U. after 12 cycles Convg = 0.4243D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001369983 -0.000007255 -0.001320057 2 1 -0.000477092 0.000063002 -0.000178753 3 1 -0.000543221 -0.000139723 -0.000178649 4 6 -0.000652634 -0.000001555 0.001784549 5 1 0.000773888 0.000126906 -0.000121786 6 6 0.001945621 0.002025876 -0.000974843 7 1 -0.000299291 -0.000591284 0.000049064 8 1 -0.000563914 0.000083394 0.000366038 9 6 0.000827116 -0.001468552 -0.002299135 10 1 -0.000140143 -0.000010705 0.000496698 11 1 0.000085097 0.000471524 0.000396304 12 6 0.001255689 0.001258055 0.000867921 13 1 0.000125108 0.000140253 -0.000850088 14 6 -0.000711628 -0.001394411 0.001085381 15 1 -0.000027534 -0.000313386 0.000379135 16 1 -0.000227076 -0.000242141 0.000498221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002299135 RMS 0.000864713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002928240 RMS 0.000733706 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.12D-01 RLast= 1.20D-01 DXMaxT set to 3.61D-01 Eigenvalues --- 0.00230 0.00644 0.00654 0.01714 0.01722 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04005 0.05378 0.05402 0.09385 0.09392 Eigenvalues --- 0.12863 0.12890 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.21924 0.21976 Eigenvalues --- 0.22000 0.22113 0.27554 0.31259 0.31473 Eigenvalues --- 0.34725 0.35180 0.35398 0.35520 0.36312 Eigenvalues --- 0.36555 0.36640 0.36686 0.36795 0.37106 Eigenvalues --- 0.62841 0.678121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00700785D-04. Quartic linear search produced a step of -0.05595. Iteration 1 RMS(Cart)= 0.01662096 RMS(Int)= 0.00010045 Iteration 2 RMS(Cart)= 0.00018872 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 -0.00018 -0.00142 0.00136 -0.00006 2.05646 R2 2.05369 -0.00041 -0.00140 0.00075 -0.00066 2.05303 R3 2.53290 -0.00292 -0.00254 -0.00109 -0.00364 2.52926 R4 2.05963 0.00016 -0.00157 0.00241 0.00084 2.06047 R5 2.85651 -0.00208 -0.00033 -0.00581 -0.00615 2.85036 R6 2.07961 0.00063 -0.00141 0.00348 0.00207 2.08168 R7 2.07292 0.00033 -0.00133 0.00258 0.00126 2.07418 R8 2.94989 -0.00203 -0.00082 -0.00597 -0.00679 2.94310 R9 2.07823 0.00038 -0.00138 0.00279 0.00141 2.07964 R10 2.07160 0.00052 -0.00133 0.00308 0.00175 2.07335 R11 2.85781 -0.00201 -0.00032 -0.00563 -0.00595 2.85186 R12 2.06344 0.00005 -0.00155 0.00212 0.00057 2.06402 R13 2.53323 -0.00293 -0.00254 -0.00111 -0.00365 2.52958 R14 2.05568 -0.00017 -0.00141 0.00136 -0.00005 2.05564 R15 2.05357 -0.00040 -0.00140 0.00076 -0.00064 2.05292 A1 2.02430 0.00060 0.00027 0.00321 0.00348 2.02779 A2 2.12844 -0.00038 0.00001 -0.00226 -0.00225 2.12619 A3 2.13044 -0.00022 -0.00028 -0.00096 -0.00124 2.12920 A4 2.09075 -0.00060 0.00012 -0.00398 -0.00386 2.08688 A5 2.18006 -0.00037 -0.00037 -0.00113 -0.00150 2.17856 A6 2.01226 0.00097 0.00025 0.00514 0.00539 2.01765 A7 1.91500 -0.00013 0.00000 -0.00151 -0.00150 1.91350 A8 1.91069 0.00052 0.00026 0.00537 0.00564 1.91632 A9 1.97371 -0.00003 -0.00128 0.00190 0.00062 1.97433 A10 1.86600 -0.00012 0.00060 -0.00279 -0.00219 1.86381 A11 1.88926 0.00010 0.00039 -0.00123 -0.00084 1.88842 A12 1.90601 -0.00035 0.00011 -0.00210 -0.00199 1.90402 A13 1.88516 -0.00027 0.00043 -0.00339 -0.00296 1.88221 A14 1.90540 0.00012 0.00002 0.00083 0.00085 1.90626 A15 1.97498 -0.00013 -0.00126 0.00145 0.00020 1.97518 A16 1.87231 -0.00014 0.00058 -0.00281 -0.00222 1.87009 A17 1.90323 0.00032 0.00002 0.00235 0.00237 1.90560 A18 1.91968 0.00008 0.00029 0.00124 0.00153 1.92121 A19 2.00682 0.00112 0.00031 0.00584 0.00615 2.01297 A20 2.18989 -0.00049 -0.00043 -0.00156 -0.00199 2.18790 A21 2.08646 -0.00063 0.00012 -0.00427 -0.00415 2.08231 A22 2.12577 -0.00034 -0.00002 -0.00196 -0.00198 2.12380 A23 2.13125 -0.00026 -0.00026 -0.00123 -0.00150 2.12976 A24 2.02615 0.00060 0.00028 0.00319 0.00347 2.02962 D1 3.13681 -0.00003 -0.00005 -0.00040 -0.00045 3.13636 D2 0.01274 -0.00007 -0.00008 -0.00246 -0.00254 0.01021 D3 -0.00623 -0.00010 -0.00006 -0.00266 -0.00272 -0.00895 D4 -3.13030 -0.00015 -0.00008 -0.00472 -0.00480 -3.13510 D5 -2.05967 0.00004 -0.00053 0.00869 0.00816 -2.05151 D6 -0.01698 0.00013 0.00036 0.00757 0.00792 -0.00906 D7 2.11245 0.00004 -0.00018 0.01005 0.00988 2.12234 D8 1.09874 0.00001 -0.00056 0.00679 0.00623 1.10497 D9 3.14144 0.00010 0.00033 0.00567 0.00599 -3.13575 D10 -1.01232 0.00001 -0.00020 0.00815 0.00795 -1.00436 D11 -2.99260 -0.00010 -0.00051 -0.02289 -0.02339 -3.01599 D12 -0.96213 -0.00035 0.00044 -0.02763 -0.02719 -0.98932 D13 1.18190 -0.00024 -0.00003 -0.02442 -0.02445 1.15745 D14 1.16500 0.00002 0.00005 -0.02135 -0.02130 1.14370 D15 -3.08772 -0.00023 0.00099 -0.02609 -0.02510 -3.11281 D16 -0.94368 -0.00012 0.00052 -0.02288 -0.02236 -0.96604 D17 -0.86055 0.00029 -0.00095 -0.01623 -0.01718 -0.87773 D18 1.16992 0.00005 0.00000 -0.02098 -0.02098 1.14894 D19 -2.96923 0.00016 -0.00048 -0.01777 -0.01824 -2.98747 D20 1.07789 -0.00016 0.00067 -0.00866 -0.00800 1.06989 D21 -2.05696 -0.00017 0.00060 -0.00960 -0.00900 -2.06596 D22 -1.02052 0.00004 0.00091 -0.00695 -0.00603 -1.02655 D23 2.12782 0.00003 0.00085 -0.00789 -0.00704 2.12079 D24 -3.06920 -0.00003 0.00002 -0.00565 -0.00562 -3.07482 D25 0.07914 -0.00004 -0.00004 -0.00659 -0.00663 0.07252 D26 -0.00801 0.00008 0.00012 0.00250 0.00262 -0.00538 D27 3.13757 0.00014 0.00008 0.00420 0.00428 -3.14134 D28 3.14062 0.00006 0.00005 0.00149 0.00154 -3.14102 D29 0.00300 0.00012 0.00002 0.00318 0.00320 0.00621 Item Value Threshold Converged? Maximum Force 0.002928 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.055373 0.001800 NO RMS Displacement 0.016590 0.001200 NO Predicted change in Energy=-6.001574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032875 -0.026181 0.022638 2 1 0 0.031993 -0.004218 1.110645 3 1 0 1.008049 -0.052934 -0.455510 4 6 0 -1.103692 -0.024487 -0.684185 5 1 0 -1.059902 -0.042111 -1.773515 6 6 0 -2.488576 0.019618 -0.088155 7 1 0 -3.036184 -0.897952 -0.355859 8 1 0 -2.421384 0.040554 1.007194 9 6 0 -3.323412 1.242596 -0.570787 10 1 0 -4.258312 1.262791 0.009432 11 1 0 -2.778536 2.166153 -0.338559 12 6 0 -3.654089 1.192270 -2.042391 13 1 0 -4.255495 0.336630 -2.357282 14 6 0 -3.266765 2.092137 -2.954564 15 1 0 -2.666851 2.958235 -2.683869 16 1 0 -3.536808 2.002569 -4.003007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088229 0.000000 3 H 1.086419 1.846050 0.000000 4 C 1.338427 2.124054 2.124277 0.000000 5 H 2.102518 3.084162 2.452280 1.090352 0.000000 6 C 2.524300 2.791229 3.516618 1.508344 2.210285 7 H 3.212844 3.516120 4.132772 2.145988 2.578353 8 H 2.645221 2.455965 3.729512 2.145066 3.097227 9 C 3.636840 3.954807 4.522526 2.558420 2.867142 10 H 4.480614 4.607026 5.448106 3.477041 3.887350 11 H 3.583409 3.835332 4.390473 2.779112 3.144715 12 C 4.398030 4.996040 5.079789 3.135243 2.885446 13 H 4.917903 5.524966 5.610116 3.586576 3.270481 14 C 4.923273 5.639364 5.396354 3.783332 3.289397 15 H 4.849787 5.518896 5.247629 3.916482 3.523223 16 H 5.750154 6.550799 6.120911 4.587329 3.909784 6 7 8 9 10 6 C 0.000000 7 H 1.101578 0.000000 8 H 1.097608 1.765414 0.000000 9 C 1.557421 2.170400 2.179124 0.000000 10 H 2.164940 2.509151 2.421506 1.100500 0.000000 11 H 2.180457 3.074967 2.541019 1.097168 1.768304 12 C 2.559800 2.755944 3.485109 1.509139 2.140102 13 H 2.893344 2.648888 3.843349 2.209326 2.541480 14 C 3.621769 3.968257 4.540835 2.531268 3.233612 15 H 3.924918 4.519537 4.711376 2.799930 3.558251 16 H 4.511868 4.686719 5.495069 3.521822 4.143368 11 12 13 14 15 11 H 0.000000 12 C 2.148973 0.000000 13 H 3.099001 1.092230 0.000000 14 C 2.662204 1.338596 2.101460 0.000000 15 H 2.477972 2.122443 3.082736 1.087795 0.000000 16 H 3.745653 2.124700 2.449545 1.086360 1.846686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582240 -0.689307 0.185242 2 1 0 -3.184763 0.059042 0.696303 3 1 0 -3.015201 -1.682787 0.108782 4 6 0 -1.378543 -0.399274 -0.323070 5 1 0 -0.803820 -1.178943 -0.823747 6 6 0 -0.714345 0.952800 -0.246665 7 1 0 -0.566499 1.350571 -1.263225 8 1 0 -1.369658 1.659778 0.278208 9 6 0 0.669500 0.914906 0.466844 10 1 0 1.013680 1.952866 0.590452 11 1 0 0.546111 0.493112 1.472151 12 6 0 1.710747 0.134959 -0.297999 13 1 0 1.949637 0.522976 -1.290642 14 6 0 2.333116 -0.965160 0.142722 15 1 0 2.124617 -1.385095 1.124293 16 1 0 3.076481 -1.485063 -0.455014 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9991478 1.8637457 1.6114277 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3383810150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4626681. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559325343 A.U. after 11 cycles Convg = 0.4841D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236243 -0.000117725 -0.000115972 2 1 -0.000087250 0.000050235 -0.000156392 3 1 -0.000201048 -0.000006567 0.000037423 4 6 -0.000311142 -0.000141877 0.000466470 5 1 0.000147690 0.000090609 0.000191345 6 6 0.000475565 0.000518325 -0.000449758 7 1 -0.000088403 -0.000169560 0.000171182 8 1 -0.000027354 -0.000078069 -0.000087361 9 6 0.000015609 -0.000545127 -0.000563613 10 1 -0.000006023 0.000186734 0.000103903 11 1 -0.000097344 0.000041869 0.000012047 12 6 -0.000001380 0.000220455 0.000487886 13 1 0.000139498 0.000103265 -0.000165000 14 6 -0.000157350 0.000063596 -0.000163314 15 1 -0.000061708 -0.000169155 0.000029424 16 1 0.000024397 -0.000047008 0.000201728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563613 RMS 0.000227604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000560412 RMS 0.000154913 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.10D+00 RLast= 7.52D-02 DXMaxT set to 3.61D-01 Eigenvalues --- 0.00250 0.00607 0.00650 0.01708 0.01715 Eigenvalues --- 0.03164 0.03194 0.03195 0.03205 0.03988 Eigenvalues --- 0.04064 0.05128 0.05404 0.09386 0.09526 Eigenvalues --- 0.12795 0.12983 0.14712 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21555 0.21971 Eigenvalues --- 0.22000 0.22566 0.28373 0.30453 0.31476 Eigenvalues --- 0.34802 0.35180 0.35501 0.35541 0.36328 Eigenvalues --- 0.36627 0.36652 0.36704 0.36795 0.36858 Eigenvalues --- 0.62839 0.667081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.61122766D-05. Quartic linear search produced a step of 0.10493. Iteration 1 RMS(Cart)= 0.01112102 RMS(Int)= 0.00002371 Iteration 2 RMS(Cart)= 0.00004583 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05646 -0.00016 -0.00001 -0.00038 -0.00039 2.05607 R2 2.05303 -0.00020 -0.00007 -0.00051 -0.00058 2.05245 R3 2.52926 -0.00017 -0.00038 -0.00023 -0.00061 2.52865 R4 2.06047 -0.00019 0.00009 -0.00043 -0.00034 2.06012 R5 2.85036 -0.00036 -0.00065 -0.00142 -0.00207 2.84829 R6 2.08168 0.00014 0.00022 0.00061 0.00083 2.08251 R7 2.07418 -0.00009 0.00013 -0.00016 -0.00002 2.07415 R8 2.94310 -0.00001 -0.00071 -0.00020 -0.00091 2.94219 R9 2.07964 0.00006 0.00015 0.00033 0.00048 2.08013 R10 2.07335 -0.00001 0.00018 0.00011 0.00030 2.07364 R11 2.85186 -0.00038 -0.00062 -0.00149 -0.00212 2.84974 R12 2.06402 -0.00011 0.00006 -0.00022 -0.00016 2.06386 R13 2.52958 -0.00020 -0.00038 -0.00029 -0.00067 2.52891 R14 2.05564 -0.00016 0.00000 -0.00039 -0.00039 2.05524 R15 2.05292 -0.00020 -0.00007 -0.00052 -0.00059 2.05234 A1 2.02779 0.00010 0.00037 0.00077 0.00114 2.02893 A2 2.12619 -0.00008 -0.00024 -0.00062 -0.00086 2.12533 A3 2.12920 -0.00002 -0.00013 -0.00015 -0.00028 2.12892 A4 2.08688 -0.00024 -0.00041 -0.00160 -0.00201 2.08487 A5 2.17856 0.00016 -0.00016 0.00078 0.00062 2.17918 A6 2.01765 0.00008 0.00057 0.00083 0.00140 2.01905 A7 1.91350 -0.00009 -0.00016 0.00069 0.00053 1.91403 A8 1.91632 -0.00023 0.00059 -0.00147 -0.00088 1.91544 A9 1.97433 0.00056 0.00006 0.00354 0.00360 1.97793 A10 1.86381 -0.00002 -0.00023 -0.00233 -0.00256 1.86125 A11 1.88842 -0.00013 -0.00009 0.00011 0.00001 1.88843 A12 1.90402 -0.00012 -0.00021 -0.00084 -0.00105 1.90297 A13 1.88221 -0.00012 -0.00031 -0.00055 -0.00086 1.88134 A14 1.90626 -0.00005 0.00009 0.00044 0.00053 1.90678 A15 1.97518 0.00046 0.00002 0.00300 0.00301 1.97820 A16 1.87009 -0.00004 -0.00023 -0.00228 -0.00252 1.86758 A17 1.90560 -0.00011 0.00025 -0.00031 -0.00006 1.90554 A18 1.92121 -0.00017 0.00016 -0.00058 -0.00042 1.92079 A19 2.01297 0.00017 0.00065 0.00141 0.00206 2.01503 A20 2.18790 0.00005 -0.00021 0.00022 0.00001 2.18791 A21 2.08231 -0.00022 -0.00044 -0.00163 -0.00207 2.08024 A22 2.12380 -0.00006 -0.00021 -0.00049 -0.00070 2.12310 A23 2.12976 -0.00004 -0.00016 -0.00028 -0.00044 2.12932 A24 2.02962 0.00010 0.00036 0.00078 0.00114 2.03076 D1 3.13636 -0.00004 -0.00005 -0.00137 -0.00142 3.13493 D2 0.01021 -0.00005 -0.00027 -0.00168 -0.00195 0.00826 D3 -0.00895 -0.00001 -0.00029 -0.00038 -0.00067 -0.00961 D4 -3.13510 -0.00002 -0.00050 -0.00069 -0.00119 -3.13629 D5 -2.05151 0.00016 0.00086 0.00897 0.00983 -2.04168 D6 -0.00906 -0.00005 0.00083 0.00569 0.00652 -0.00253 D7 2.12234 0.00002 0.00104 0.00598 0.00701 2.12935 D8 1.10497 0.00015 0.00065 0.00870 0.00935 1.11432 D9 -3.13575 -0.00005 0.00063 0.00541 0.00604 -3.12971 D10 -1.00436 0.00001 0.00083 0.00570 0.00653 -0.99783 D11 -3.01599 0.00013 -0.00245 0.01132 0.00886 -3.00713 D12 -0.98932 0.00000 -0.00285 0.00854 0.00569 -0.98363 D13 1.15745 0.00007 -0.00257 0.01019 0.00763 1.16508 D14 1.14370 -0.00002 -0.00224 0.00807 0.00584 1.14953 D15 -3.11281 -0.00015 -0.00263 0.00530 0.00266 -3.11015 D16 -0.96604 -0.00009 -0.00235 0.00695 0.00460 -0.96144 D17 -0.87773 0.00014 -0.00180 0.01122 0.00942 -0.86831 D18 1.14894 0.00001 -0.00220 0.00845 0.00625 1.15519 D19 -2.98747 0.00007 -0.00191 0.01010 0.00819 -2.97929 D20 1.06989 -0.00007 -0.00084 -0.00887 -0.00971 1.06018 D21 -2.06596 -0.00007 -0.00094 -0.00912 -0.01006 -2.07602 D22 -1.02655 -0.00014 -0.00063 -0.00990 -0.01054 -1.03709 D23 2.12079 -0.00015 -0.00074 -0.01015 -0.01089 2.10990 D24 -3.07482 0.00007 -0.00059 -0.00662 -0.00721 -3.08203 D25 0.07252 0.00006 -0.00070 -0.00686 -0.00756 0.06496 D26 -0.00538 0.00003 0.00028 0.00118 0.00146 -0.00392 D27 -3.14134 -0.00001 0.00045 -0.00003 0.00041 -3.14092 D28 -3.14102 0.00003 0.00016 0.00092 0.00108 -3.13994 D29 0.00621 -0.00001 0.00034 -0.00030 0.00004 0.00624 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.035240 0.001800 NO RMS Displacement 0.011104 0.001200 NO Predicted change in Energy=-8.636033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035635 -0.034966 0.031384 2 1 0 0.029103 -0.017170 1.119244 3 1 0 1.012371 -0.064430 -0.442697 4 6 0 -1.097481 -0.024434 -0.680274 5 1 0 -1.046744 -0.036787 -1.769193 6 6 0 -2.484161 0.022380 -0.091438 7 1 0 -3.031603 -0.896054 -0.358317 8 1 0 -2.421294 0.043721 1.004147 9 6 0 -3.318787 1.244129 -0.575983 10 1 0 -4.251234 1.267603 0.008527 11 1 0 -2.773369 2.168449 -0.347347 12 6 0 -3.656031 1.192610 -2.044905 13 1 0 -4.252336 0.333489 -2.359726 14 6 0 -3.280509 2.096174 -2.957836 15 1 0 -2.685193 2.965691 -2.688792 16 1 0 -3.555456 2.005265 -4.004565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088024 0.000000 3 H 1.086110 1.846269 0.000000 4 C 1.338104 2.123089 2.123563 0.000000 5 H 2.100864 3.082353 2.449554 1.090170 0.000000 6 C 2.523440 2.789948 3.515204 1.507249 2.210097 7 H 3.209563 3.510491 4.129461 2.145741 2.582359 8 H 2.643665 2.453855 3.727615 2.143456 3.096334 9 C 3.641034 3.958919 4.526481 2.560143 2.868218 10 H 4.480453 4.604956 5.448253 3.477063 3.889792 11 H 3.590123 3.844694 4.396211 2.779960 3.141010 12 C 4.409798 5.005558 5.093250 3.144772 2.897552 13 H 4.923400 5.527831 5.616982 3.591904 3.280496 14 C 4.947122 5.660595 5.424293 3.801300 3.309395 15 H 4.879161 5.546711 5.281909 3.936474 3.541899 16 H 5.774718 6.572117 6.151064 4.605674 3.931984 6 7 8 9 10 6 C 0.000000 7 H 1.102016 0.000000 8 H 1.097595 1.764075 0.000000 9 C 1.556938 2.170308 2.177909 0.000000 10 H 2.164052 2.510674 2.416159 1.100755 0.000000 11 H 2.180537 3.075384 2.542629 1.097326 1.766991 12 C 2.561005 2.756267 3.484428 1.508018 2.139269 13 H 2.892812 2.647188 3.840875 2.209642 2.545819 14 C 3.626435 3.971509 4.544021 2.529955 3.229265 15 H 3.930616 4.523737 4.716498 2.798067 3.551270 16 H 4.515758 4.689051 5.497379 3.520016 4.139222 11 12 13 14 15 11 H 0.000000 12 C 2.147802 0.000000 13 H 3.099047 1.092146 0.000000 14 C 2.660276 1.338241 2.099820 0.000000 15 H 2.475022 2.121540 3.081025 1.087587 0.000000 16 H 3.743465 2.123863 2.446625 1.086049 1.846899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592424 -0.683666 0.184033 2 1 0 -3.192738 0.069876 0.689595 3 1 0 -3.029561 -1.675079 0.108894 4 6 0 -1.385004 -0.401570 -0.319039 5 1 0 -0.813068 -1.187384 -0.812857 6 6 0 -0.714850 0.946526 -0.246014 7 1 0 -0.568529 1.343554 -1.263559 8 1 0 -1.367137 1.657026 0.277843 9 6 0 0.669704 0.909026 0.465082 10 1 0 1.010754 1.947854 0.592288 11 1 0 0.548857 0.485591 1.470180 12 6 0 1.713589 0.135038 -0.300008 13 1 0 1.946785 0.519063 -1.295461 14 6 0 2.346945 -0.957457 0.142943 15 1 0 2.144657 -1.374828 1.126674 16 1 0 3.092216 -1.473060 -0.455578 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0681336 1.8500007 1.6041537 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2541340287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4626681. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559334006 A.U. after 10 cycles Convg = 0.5071D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237190 -0.000046145 0.000155016 2 1 0.000040388 0.000003343 -0.000004138 3 1 -0.000005270 -0.000000951 0.000021968 4 6 -0.000140673 0.000031642 -0.000165774 5 1 -0.000043543 0.000031539 -0.000029807 6 6 -0.000168928 0.000041414 0.000052708 7 1 0.000030664 0.000031699 0.000034064 8 1 0.000028274 -0.000012980 -0.000007936 9 6 -0.000076484 -0.000140066 0.000103192 10 1 0.000019383 0.000045250 0.000003481 11 1 -0.000012239 -0.000033094 -0.000031772 12 6 -0.000030962 -0.000200879 0.000057059 13 1 0.000052394 -0.000017867 0.000053513 14 6 0.000067536 0.000237807 -0.000203444 15 1 0.000003353 -0.000000027 -0.000042717 16 1 -0.000001085 0.000029314 0.000004586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237807 RMS 0.000087836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000365793 RMS 0.000069237 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.00D+00 RLast= 3.74D-02 DXMaxT set to 3.61D-01 Eigenvalues --- 0.00260 0.00463 0.00650 0.01703 0.01711 Eigenvalues --- 0.03146 0.03195 0.03196 0.03208 0.04001 Eigenvalues --- 0.04082 0.05239 0.05406 0.09423 0.09547 Eigenvalues --- 0.12767 0.13022 0.15809 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16096 0.21902 0.21973 Eigenvalues --- 0.22208 0.22481 0.28392 0.31215 0.31479 Eigenvalues --- 0.34965 0.35187 0.35519 0.35610 0.36359 Eigenvalues --- 0.36614 0.36654 0.36729 0.36795 0.37266 Eigenvalues --- 0.62851 0.700221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.06170707D-06. Quartic linear search produced a step of -0.00458. Iteration 1 RMS(Cart)= 0.00538356 RMS(Int)= 0.00001337 Iteration 2 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05607 -0.00001 0.00000 -0.00008 -0.00008 2.05599 R2 2.05245 -0.00001 0.00000 -0.00014 -0.00014 2.05231 R3 2.52865 0.00032 0.00000 0.00035 0.00036 2.52901 R4 2.06012 0.00003 0.00000 0.00004 0.00004 2.06017 R5 2.84829 0.00009 0.00001 -0.00017 -0.00016 2.84813 R6 2.08251 -0.00005 0.00000 0.00004 0.00004 2.08255 R7 2.07415 -0.00001 0.00000 0.00001 0.00001 2.07416 R8 2.94219 -0.00005 0.00000 -0.00046 -0.00046 2.94173 R9 2.08013 -0.00001 0.00000 0.00008 0.00007 2.08020 R10 2.07364 -0.00004 0.00000 -0.00002 -0.00002 2.07362 R11 2.84974 0.00010 0.00001 -0.00015 -0.00014 2.84960 R12 2.06386 -0.00003 0.00000 -0.00010 -0.00010 2.06376 R13 2.52891 0.00037 0.00000 0.00042 0.00042 2.52933 R14 2.05524 -0.00001 0.00000 -0.00008 -0.00008 2.05516 R15 2.05234 -0.00001 0.00000 -0.00013 -0.00012 2.05221 A1 2.02893 -0.00004 -0.00001 0.00002 0.00001 2.02894 A2 2.12533 0.00005 0.00000 0.00010 0.00011 2.12544 A3 2.12892 -0.00001 0.00000 -0.00012 -0.00012 2.12881 A4 2.08487 0.00001 0.00001 -0.00028 -0.00028 2.08460 A5 2.17918 0.00008 0.00000 0.00044 0.00044 2.17961 A6 2.01905 -0.00009 -0.00001 -0.00015 -0.00015 2.01890 A7 1.91403 0.00000 0.00000 -0.00030 -0.00031 1.91372 A8 1.91544 0.00001 0.00000 0.00019 0.00020 1.91564 A9 1.97793 -0.00006 -0.00002 0.00035 0.00034 1.97826 A10 1.86125 -0.00002 0.00001 -0.00053 -0.00051 1.86074 A11 1.88843 0.00000 0.00000 -0.00029 -0.00029 1.88814 A12 1.90297 0.00007 0.00000 0.00052 0.00052 1.90348 A13 1.88134 0.00001 0.00000 0.00017 0.00017 1.88151 A14 1.90678 0.00002 0.00000 -0.00002 -0.00002 1.90676 A15 1.97820 -0.00002 -0.00001 0.00046 0.00045 1.97864 A16 1.86758 -0.00001 0.00001 -0.00059 -0.00058 1.86700 A17 1.90554 0.00004 0.00000 0.00063 0.00063 1.90617 A18 1.92079 -0.00004 0.00000 -0.00069 -0.00069 1.92010 A19 2.01503 -0.00008 -0.00001 -0.00001 -0.00002 2.01501 A20 2.18791 0.00005 0.00000 0.00019 0.00019 2.18809 A21 2.08024 0.00003 0.00001 -0.00018 -0.00017 2.08007 A22 2.12310 0.00004 0.00000 0.00008 0.00008 2.12318 A23 2.12932 0.00001 0.00000 -0.00006 -0.00006 2.12926 A24 2.03076 -0.00004 -0.00001 -0.00002 -0.00003 2.03074 D1 3.13493 0.00000 0.00001 0.00006 0.00007 3.13500 D2 0.00826 -0.00001 0.00001 -0.00075 -0.00074 0.00752 D3 -0.00961 0.00000 0.00000 0.00004 0.00004 -0.00957 D4 -3.13629 -0.00001 0.00001 -0.00077 -0.00076 -3.13705 D5 -2.04168 0.00002 -0.00004 0.00594 0.00590 -2.03579 D6 -0.00253 0.00001 -0.00003 0.00524 0.00521 0.00268 D7 2.12935 0.00006 -0.00003 0.00629 0.00626 2.13561 D8 1.11432 0.00001 -0.00004 0.00516 0.00512 1.11944 D9 -3.12971 0.00000 -0.00003 0.00446 0.00443 -3.12528 D10 -0.99783 0.00005 -0.00003 0.00552 0.00549 -0.99235 D11 -3.00713 -0.00002 -0.00004 -0.00568 -0.00572 -3.01285 D12 -0.98363 -0.00002 -0.00003 -0.00629 -0.00632 -0.98995 D13 1.16508 -0.00006 -0.00003 -0.00687 -0.00691 1.15817 D14 1.14953 0.00002 -0.00003 -0.00531 -0.00534 1.14419 D15 -3.11015 0.00002 -0.00001 -0.00593 -0.00594 -3.11609 D16 -0.96144 -0.00003 -0.00002 -0.00651 -0.00653 -0.96797 D17 -0.86831 0.00000 -0.00004 -0.00481 -0.00485 -0.87316 D18 1.15519 0.00000 -0.00003 -0.00542 -0.00545 1.14974 D19 -2.97929 -0.00004 -0.00004 -0.00600 -0.00604 -2.98533 D20 1.06018 -0.00001 0.00004 -0.00472 -0.00467 1.05551 D21 -2.07602 -0.00001 0.00005 -0.00529 -0.00524 -2.08127 D22 -1.03709 -0.00003 0.00005 -0.00567 -0.00562 -1.04270 D23 2.10990 -0.00004 0.00005 -0.00624 -0.00619 2.10371 D24 -3.08203 -0.00002 0.00003 -0.00492 -0.00489 -3.08692 D25 0.06496 -0.00003 0.00003 -0.00550 -0.00547 0.05949 D26 -0.00392 0.00001 -0.00001 0.00083 0.00083 -0.00310 D27 -3.14092 0.00002 0.00000 0.00093 0.00093 -3.13999 D28 -3.13994 0.00000 0.00000 0.00024 0.00023 -3.13971 D29 0.00624 0.00001 0.00000 0.00034 0.00034 0.00658 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.020176 0.001800 NO RMS Displacement 0.005383 0.001200 NO Predicted change in Energy=-1.530828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036145 -0.038203 0.029936 2 1 0 0.031959 -0.021126 1.117778 3 1 0 1.011723 -0.069897 -0.446211 4 6 0 -1.098529 -0.024255 -0.679534 5 1 0 -1.049713 -0.036074 -1.768570 6 6 0 -2.484100 0.024834 -0.088497 7 1 0 -3.031639 -0.894889 -0.350787 8 1 0 -2.419547 0.050012 1.006911 9 6 0 -3.320176 1.243840 -0.576656 10 1 0 -4.254239 1.266069 0.005390 11 1 0 -2.777741 2.169715 -0.347276 12 6 0 -3.652499 1.191056 -2.046576 13 1 0 -4.241659 0.327980 -2.363849 14 6 0 -3.281203 2.098324 -2.957887 15 1 0 -2.692803 2.971813 -2.686673 16 1 0 -3.553069 2.006469 -4.005270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087984 0.000000 3 H 1.086036 1.846179 0.000000 4 C 1.338292 2.123286 2.123602 0.000000 5 H 2.100885 3.082409 2.449346 1.090193 0.000000 6 C 2.523813 2.790657 3.515353 1.507163 2.209937 7 H 3.207827 3.507959 4.127771 2.145459 2.583738 8 H 2.644368 2.455043 3.728211 2.143526 3.096313 9 C 3.643690 3.963339 4.528606 2.560149 2.865980 10 H 4.484320 4.611483 5.451524 3.477437 3.887352 11 H 3.596546 3.852348 4.402918 2.782742 3.141920 12 C 4.407842 5.005772 5.089808 3.141425 2.890957 13 H 4.915679 5.523352 5.606574 3.583330 3.267325 14 C 4.949407 5.663935 5.425764 3.802670 3.309030 15 H 4.887465 5.554805 5.291047 3.942935 3.548245 16 H 5.774602 6.573370 6.149433 4.605336 3.929580 6 7 8 9 10 6 C 0.000000 7 H 1.102037 0.000000 8 H 1.097598 1.763757 0.000000 9 C 1.556694 2.169892 2.178082 0.000000 10 H 2.163995 2.508257 2.418250 1.100793 0.000000 11 H 2.180300 3.075106 2.540722 1.097313 1.766635 12 C 2.561114 2.759046 3.485102 1.507943 2.139692 13 H 2.891044 2.648014 3.841794 2.209523 2.548227 14 C 3.628792 3.977258 4.545070 2.530202 3.228073 15 H 3.934305 4.530183 4.717431 2.798510 3.548922 16 H 4.517818 4.695211 5.498596 3.520118 4.138263 11 12 13 14 15 11 H 0.000000 12 C 2.147230 0.000000 13 H 3.098647 1.092095 0.000000 14 C 2.659673 1.338463 2.099875 0.000000 15 H 2.474541 2.121753 3.081075 1.087545 0.000000 16 H 3.742820 2.123974 2.446578 1.085983 1.846793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592778 -0.685287 0.183618 2 1 0 -3.195104 0.067339 0.688065 3 1 0 -3.028406 -1.677201 0.107401 4 6 0 -1.384529 -0.401588 -0.317059 5 1 0 -0.810862 -1.186825 -0.809836 6 6 0 -0.716100 0.947246 -0.243638 7 1 0 -0.573761 1.346137 -1.261042 8 1 0 -1.367859 1.656161 0.283022 9 6 0 0.670855 0.910809 0.462283 10 1 0 1.013437 1.949715 0.584994 11 1 0 0.553287 0.491249 1.469380 12 6 0 1.711166 0.132282 -0.302922 13 1 0 1.938103 0.509006 -1.302547 14 6 0 2.349072 -0.955917 0.144720 15 1 0 2.153056 -1.366347 1.132586 16 1 0 3.091989 -1.474504 -0.454030 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0676483 1.8495640 1.6035383 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2456292263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4626681. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559335877 A.U. after 10 cycles Convg = 0.3970D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009394 -0.000026097 0.000055814 2 1 0.000030148 0.000010873 0.000021700 3 1 0.000036468 -0.000002157 -0.000000985 4 6 0.000117853 0.000028001 -0.000086166 5 1 -0.000041124 0.000027395 -0.000014496 6 6 -0.000217877 -0.000075893 0.000039774 7 1 0.000034154 0.000006011 -0.000003995 8 1 0.000013310 0.000027434 -0.000010536 9 6 0.000044850 0.000050444 0.000185996 10 1 0.000005221 -0.000000768 -0.000047579 11 1 0.000019082 -0.000003455 -0.000014215 12 6 -0.000056246 -0.000079566 -0.000124864 13 1 0.000008325 -0.000039969 0.000031562 14 6 0.000001657 0.000049895 0.000025707 15 1 0.000017259 0.000017733 -0.000022138 16 1 -0.000003683 0.000010121 -0.000035578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217877 RMS 0.000058443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133894 RMS 0.000033131 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.22D+00 RLast= 2.59D-02 DXMaxT set to 3.61D-01 Eigenvalues --- 0.00273 0.00340 0.00650 0.01699 0.01712 Eigenvalues --- 0.03131 0.03195 0.03196 0.03211 0.04005 Eigenvalues --- 0.04369 0.05404 0.05529 0.09430 0.09514 Eigenvalues --- 0.12940 0.13064 0.15851 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16028 0.21922 0.21972 Eigenvalues --- 0.22147 0.23109 0.28386 0.31439 0.31775 Eigenvalues --- 0.34990 0.35206 0.35533 0.35593 0.36375 Eigenvalues --- 0.36638 0.36668 0.36755 0.36796 0.37794 Eigenvalues --- 0.62867 0.676071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.17678379D-07. Quartic linear search produced a step of 0.12155. Iteration 1 RMS(Cart)= 0.00324857 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 0.00002 -0.00001 0.00004 0.00003 2.05602 R2 2.05231 0.00003 -0.00002 0.00006 0.00004 2.05235 R3 2.52901 0.00009 0.00004 0.00011 0.00016 2.52916 R4 2.06017 0.00001 0.00001 0.00005 0.00005 2.06022 R5 2.84813 0.00013 -0.00002 0.00031 0.00029 2.84841 R6 2.08255 -0.00002 0.00000 -0.00002 -0.00001 2.08254 R7 2.07416 -0.00001 0.00000 -0.00001 -0.00001 2.07415 R8 2.94173 -0.00001 -0.00006 -0.00022 -0.00028 2.94145 R9 2.08020 -0.00003 0.00001 -0.00006 -0.00005 2.08015 R10 2.07362 0.00000 0.00000 0.00004 0.00004 2.07366 R11 2.84960 0.00012 -0.00002 0.00028 0.00026 2.84986 R12 2.06376 0.00002 -0.00001 0.00004 0.00003 2.06379 R13 2.52933 0.00008 0.00005 0.00011 0.00016 2.52949 R14 2.05516 0.00002 -0.00001 0.00004 0.00003 2.05519 R15 2.05221 0.00003 -0.00002 0.00006 0.00004 2.05225 A1 2.02894 -0.00003 0.00000 -0.00012 -0.00012 2.02882 A2 2.12544 0.00003 0.00001 0.00019 0.00020 2.12564 A3 2.12881 0.00000 -0.00001 -0.00007 -0.00008 2.12873 A4 2.08460 0.00004 -0.00003 0.00016 0.00012 2.08472 A5 2.17961 0.00001 0.00005 0.00008 0.00013 2.17975 A6 2.01890 -0.00005 -0.00002 -0.00023 -0.00025 2.01864 A7 1.91372 0.00000 -0.00004 -0.00008 -0.00012 1.91361 A8 1.91564 0.00000 0.00002 -0.00006 -0.00003 1.91561 A9 1.97826 -0.00004 0.00004 -0.00014 -0.00010 1.97817 A10 1.86074 0.00001 -0.00006 0.00011 0.00005 1.86079 A11 1.88814 0.00002 -0.00004 0.00015 0.00012 1.88826 A12 1.90348 0.00001 0.00006 0.00002 0.00009 1.90357 A13 1.88151 0.00002 0.00002 0.00002 0.00004 1.88155 A14 1.90676 0.00001 0.00000 0.00022 0.00022 1.90698 A15 1.97864 -0.00004 0.00005 -0.00014 -0.00008 1.97856 A16 1.86700 0.00001 -0.00007 0.00011 0.00003 1.86703 A17 1.90617 -0.00002 0.00008 -0.00032 -0.00024 1.90593 A18 1.92010 0.00002 -0.00008 0.00013 0.00004 1.92014 A19 2.01501 -0.00004 0.00000 -0.00015 -0.00015 2.01486 A20 2.18809 -0.00001 0.00002 -0.00005 -0.00003 2.18806 A21 2.08007 0.00005 -0.00002 0.00020 0.00018 2.08026 A22 2.12318 0.00002 0.00001 0.00013 0.00014 2.12332 A23 2.12926 0.00000 -0.00001 -0.00001 -0.00002 2.12924 A24 2.03074 -0.00003 0.00000 -0.00012 -0.00012 2.03062 D1 3.13500 -0.00001 0.00001 -0.00017 -0.00016 3.13484 D2 0.00752 -0.00001 -0.00009 -0.00049 -0.00058 0.00694 D3 -0.00957 0.00000 0.00001 -0.00010 -0.00009 -0.00966 D4 -3.13705 -0.00001 -0.00009 -0.00042 -0.00051 -3.13756 D5 -2.03579 0.00001 0.00072 0.00337 0.00409 -2.03170 D6 0.00268 0.00002 0.00063 0.00343 0.00407 0.00674 D7 2.13561 0.00001 0.00076 0.00333 0.00409 2.13970 D8 1.11944 0.00001 0.00062 0.00306 0.00368 1.12313 D9 -3.12528 0.00002 0.00054 0.00312 0.00366 -3.12162 D10 -0.99235 0.00001 0.00067 0.00301 0.00368 -0.98867 D11 -3.01285 -0.00001 -0.00069 0.00190 0.00120 -3.01165 D12 -0.98995 0.00002 -0.00077 0.00215 0.00138 -0.98857 D13 1.15817 0.00002 -0.00084 0.00237 0.00153 1.15971 D14 1.14419 0.00000 -0.00065 0.00198 0.00133 1.14552 D15 -3.11609 0.00002 -0.00072 0.00223 0.00150 -3.11459 D16 -0.96797 0.00003 -0.00079 0.00246 0.00166 -0.96631 D17 -0.87316 -0.00003 -0.00059 0.00175 0.00116 -0.87201 D18 1.14974 0.00000 -0.00066 0.00200 0.00133 1.15107 D19 -2.98533 0.00001 -0.00073 0.00222 0.00149 -2.98384 D20 1.05551 -0.00001 -0.00057 -0.00286 -0.00343 1.05208 D21 -2.08127 -0.00002 -0.00064 -0.00323 -0.00386 -2.08513 D22 -1.04270 0.00000 -0.00068 -0.00256 -0.00325 -1.04595 D23 2.10371 -0.00001 -0.00075 -0.00293 -0.00369 2.10002 D24 -3.08692 -0.00001 -0.00059 -0.00258 -0.00317 -3.09009 D25 0.05949 -0.00002 -0.00066 -0.00295 -0.00361 0.05588 D26 -0.00310 0.00001 0.00010 0.00058 0.00068 -0.00241 D27 -3.13999 0.00001 0.00011 0.00046 0.00057 -3.13942 D28 -3.13971 0.00001 0.00003 0.00020 0.00023 -3.13948 D29 0.00658 0.00000 0.00004 0.00008 0.00012 0.00670 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.012088 0.001800 NO RMS Displacement 0.003248 0.001200 NO Predicted change in Energy=-4.553003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036836 -0.041145 0.031767 2 1 0 0.032092 -0.027523 1.119670 3 1 0 1.012695 -0.072946 -0.443847 4 6 0 -1.097353 -0.022976 -0.678537 5 1 0 -1.047876 -0.031260 -1.767603 6 6 0 -2.483516 0.025916 -0.088485 7 1 0 -3.030584 -0.893969 -0.351164 8 1 0 -2.419755 0.051180 1.006961 9 6 0 -3.319251 1.244656 -0.577419 10 1 0 -4.253219 1.267616 0.004704 11 1 0 -2.776620 2.170696 -0.349080 12 6 0 -3.652149 1.190489 -2.047302 13 1 0 -4.238894 0.325511 -2.363916 14 6 0 -3.284357 2.098947 -2.958973 15 1 0 -2.698266 2.974206 -2.688411 16 1 0 -3.556870 2.006272 -4.006137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087998 0.000000 3 H 1.086058 1.846139 0.000000 4 C 1.338375 2.123491 2.123648 0.000000 5 H 2.101055 3.082643 2.449494 1.090221 0.000000 6 C 2.524110 2.791196 3.515614 1.507315 2.209925 7 H 3.206713 3.506289 4.126836 2.145503 2.584898 8 H 2.644686 2.455698 3.728534 2.143630 3.096297 9 C 3.645231 3.966112 4.529864 2.560068 2.864201 10 H 4.485327 4.613504 5.452353 3.477346 3.886177 11 H 3.599002 3.857233 4.404749 2.782207 3.138371 12 C 4.409995 5.008682 5.091965 3.142133 2.890180 13 H 4.914835 5.522800 5.605766 3.582069 3.265802 14 C 4.955284 5.670629 5.432093 3.806039 3.310437 15 H 4.896171 5.564773 5.300418 3.947862 3.550282 16 H 5.780252 6.579579 6.155809 4.608686 3.931618 6 7 8 9 10 6 C 0.000000 7 H 1.102031 0.000000 8 H 1.097591 1.763781 0.000000 9 C 1.556546 2.169847 2.178012 0.000000 10 H 2.163875 2.508770 2.417814 1.100768 0.000000 11 H 2.180344 3.075170 2.541367 1.097333 1.766653 12 C 2.561034 2.758295 3.485017 1.508082 2.139617 13 H 2.889411 2.645433 3.840226 2.209557 2.549143 14 C 3.630221 3.977765 4.546374 2.530381 3.226946 15 H 3.936768 4.531659 4.719896 2.798795 3.547280 16 H 4.519059 4.695445 5.499688 3.520317 4.137313 11 12 13 14 15 11 H 0.000000 12 C 2.147397 0.000000 13 H 3.098793 1.092108 0.000000 14 C 2.659791 1.338548 2.100073 0.000000 15 H 2.474719 2.121923 3.081301 1.087559 0.000000 16 H 3.742980 2.124057 2.446835 1.086004 1.846754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.595328 -0.684279 0.182715 2 1 0 -3.198907 0.069812 0.683492 3 1 0 -3.031269 -1.676160 0.107550 4 6 0 -1.385259 -0.402553 -0.314892 5 1 0 -0.810385 -1.189320 -0.803868 6 6 0 -0.716259 0.946269 -0.243361 7 1 0 -0.574284 1.343795 -1.261344 8 1 0 -1.367569 1.656014 0.282723 9 6 0 0.670846 0.910038 0.461950 10 1 0 1.013390 1.948953 0.584463 11 1 0 0.553980 0.490393 1.469114 12 6 0 1.711075 0.131854 -0.303989 13 1 0 1.934946 0.507025 -1.304904 14 6 0 2.352469 -0.953930 0.144782 15 1 0 2.159390 -1.362849 1.133868 16 1 0 3.095444 -1.472058 -0.454331 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0820075 1.8466788 1.6018520 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2178173673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4626681. SCF Done: E(RB+HF-LYP) = -234.559336486 A.U. after 8 cycles Convg = 0.7602D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072417 -0.000009154 -0.000007332 2 1 0.000009633 0.000004560 0.000009602 3 1 0.000023975 0.000005594 -0.000000246 4 6 0.000123390 0.000006547 -0.000015214 5 1 -0.000022966 0.000012754 -0.000002499 6 6 -0.000097218 -0.000047595 0.000040210 7 1 0.000020835 0.000004069 -0.000003036 8 1 0.000016261 0.000008170 -0.000007289 9 6 0.000021107 0.000042553 0.000093721 10 1 -0.000012665 0.000004040 -0.000029439 11 1 0.000001605 -0.000011995 -0.000013320 12 6 -0.000005422 0.000021374 -0.000114694 13 1 0.000003453 -0.000018240 0.000021445 14 6 -0.000015786 -0.000031789 0.000057423 15 1 0.000005041 0.000006560 -0.000006200 16 1 0.000001172 0.000002554 -0.000023132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123390 RMS 0.000037812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065029 RMS 0.000017588 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.34D+00 RLast= 1.36D-02 DXMaxT set to 3.61D-01 Eigenvalues --- 0.00234 0.00320 0.00651 0.01706 0.01717 Eigenvalues --- 0.03153 0.03195 0.03198 0.03213 0.04020 Eigenvalues --- 0.04393 0.05251 0.05407 0.09427 0.09463 Eigenvalues --- 0.12835 0.13103 0.14885 0.15996 0.16000 Eigenvalues --- 0.16004 0.16009 0.16061 0.21946 0.21981 Eigenvalues --- 0.22081 0.22861 0.28720 0.30067 0.31475 Eigenvalues --- 0.34922 0.35213 0.35527 0.35670 0.36387 Eigenvalues --- 0.36638 0.36668 0.36766 0.36797 0.37756 Eigenvalues --- 0.62868 0.729241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11529740D-07. Quartic linear search produced a step of 0.37023. Iteration 1 RMS(Cart)= 0.00116341 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05602 0.00001 0.00001 0.00000 0.00001 2.05603 R2 2.05235 0.00002 0.00001 0.00005 0.00006 2.05242 R3 2.52916 -0.00004 0.00006 -0.00011 -0.00005 2.52911 R4 2.06022 0.00000 0.00002 -0.00001 0.00000 2.06022 R5 2.84841 0.00007 0.00011 0.00018 0.00029 2.84870 R6 2.08254 -0.00001 0.00000 -0.00005 -0.00005 2.08248 R7 2.07415 -0.00001 0.00000 -0.00003 -0.00004 2.07411 R8 2.94145 0.00002 -0.00010 0.00015 0.00005 2.94149 R9 2.08015 0.00000 -0.00002 -0.00001 -0.00003 2.08012 R10 2.07366 -0.00001 0.00001 -0.00006 -0.00005 2.07361 R11 2.84986 0.00006 0.00010 0.00017 0.00026 2.85013 R12 2.06379 0.00000 0.00001 -0.00001 0.00000 2.06379 R13 2.52949 -0.00004 0.00006 -0.00011 -0.00005 2.52944 R14 2.05519 0.00001 0.00001 0.00001 0.00002 2.05521 R15 2.05225 0.00002 0.00002 0.00004 0.00006 2.05231 A1 2.02882 -0.00001 -0.00005 -0.00006 -0.00011 2.02871 A2 2.12564 0.00001 0.00008 0.00003 0.00010 2.12574 A3 2.12873 0.00000 -0.00003 0.00004 0.00001 2.12873 A4 2.08472 0.00003 0.00005 0.00017 0.00022 2.08494 A5 2.17975 -0.00001 0.00005 -0.00004 0.00001 2.17976 A6 2.01864 -0.00002 -0.00009 -0.00013 -0.00023 2.01842 A7 1.91361 0.00000 -0.00004 -0.00007 -0.00011 1.91349 A8 1.91561 0.00000 -0.00001 -0.00010 -0.00011 1.91549 A9 1.97817 -0.00003 -0.00004 -0.00019 -0.00023 1.97794 A10 1.86079 0.00000 0.00002 0.00013 0.00015 1.86093 A11 1.88826 0.00001 0.00004 0.00008 0.00013 1.88839 A12 1.90357 0.00002 0.00003 0.00018 0.00021 1.90379 A13 1.88155 0.00003 0.00001 0.00026 0.00028 1.88182 A14 1.90698 0.00001 0.00008 0.00002 0.00010 1.90708 A15 1.97856 -0.00003 -0.00003 -0.00017 -0.00020 1.97836 A16 1.86703 0.00000 0.00001 0.00013 0.00014 1.86717 A17 1.90593 -0.00001 -0.00009 -0.00017 -0.00026 1.90567 A18 1.92014 0.00001 0.00002 -0.00005 -0.00003 1.92011 A19 2.01486 -0.00003 -0.00006 -0.00018 -0.00023 2.01463 A20 2.18806 0.00000 -0.00001 0.00001 0.00000 2.18806 A21 2.08026 0.00003 0.00007 0.00016 0.00023 2.08049 A22 2.12332 0.00000 0.00005 -0.00001 0.00004 2.12336 A23 2.12924 0.00001 -0.00001 0.00006 0.00006 2.12929 A24 2.03062 -0.00001 -0.00004 -0.00006 -0.00010 2.03052 D1 3.13484 0.00000 -0.00006 -0.00006 -0.00012 3.13471 D2 0.00694 0.00000 -0.00022 0.00011 -0.00010 0.00683 D3 -0.00966 0.00000 -0.00003 0.00007 0.00004 -0.00962 D4 -3.13756 0.00000 -0.00019 0.00025 0.00006 -3.13750 D5 -2.03170 0.00000 0.00151 0.00026 0.00178 -2.02992 D6 0.00674 0.00001 0.00151 0.00032 0.00182 0.00856 D7 2.13970 0.00001 0.00151 0.00034 0.00185 2.14155 D8 1.12313 0.00001 0.00136 0.00043 0.00179 1.12492 D9 -3.12162 0.00001 0.00135 0.00048 0.00184 -3.11978 D10 -0.98867 0.00001 0.00136 0.00050 0.00187 -0.98680 D11 -3.01165 -0.00001 0.00045 -0.00056 -0.00011 -3.01176 D12 -0.98857 0.00001 0.00051 -0.00025 0.00026 -0.98831 D13 1.15971 0.00001 0.00057 -0.00042 0.00015 1.15986 D14 1.14552 0.00000 0.00049 -0.00040 0.00009 1.14561 D15 -3.11459 0.00002 0.00056 -0.00010 0.00046 -3.11413 D16 -0.96631 0.00001 0.00062 -0.00026 0.00035 -0.96595 D17 -0.87201 -0.00002 0.00043 -0.00069 -0.00026 -0.87227 D18 1.15107 0.00000 0.00049 -0.00039 0.00011 1.15118 D19 -2.98384 0.00000 0.00055 -0.00055 0.00000 -2.98384 D20 1.05208 0.00000 -0.00127 0.00012 -0.00115 1.05093 D21 -2.08513 0.00000 -0.00143 0.00024 -0.00119 -2.08632 D22 -1.04595 -0.00001 -0.00120 0.00001 -0.00119 -1.04714 D23 2.10002 -0.00001 -0.00137 0.00013 -0.00123 2.09879 D24 -3.09009 0.00000 -0.00117 -0.00002 -0.00119 -3.09128 D25 0.05588 0.00000 -0.00134 0.00011 -0.00123 0.05465 D26 -0.00241 0.00000 0.00025 -0.00009 0.00017 -0.00225 D27 -3.13942 0.00000 0.00021 -0.00016 0.00005 -3.13937 D28 -3.13948 0.00000 0.00008 0.00004 0.00012 -3.13936 D29 0.00670 0.00000 0.00004 -0.00004 0.00001 0.00671 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005205 0.001800 NO RMS Displacement 0.001163 0.001200 YES Predicted change in Energy=-1.232941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036979 -0.042233 0.032069 2 1 0 0.032268 -0.030277 1.119998 3 1 0 1.012895 -0.073720 -0.443526 4 6 0 -1.097122 -0.022323 -0.678280 5 1 0 -1.047797 -0.028846 -1.767368 6 6 0 -2.483451 0.026342 -0.088215 7 1 0 -3.030237 -0.893661 -0.350953 8 1 0 -2.419605 0.051675 1.007206 9 6 0 -3.319158 1.244999 -0.577484 10 1 0 -4.253344 1.268208 0.004251 11 1 0 -2.776557 2.171114 -0.349496 12 6 0 -3.651888 1.190218 -2.047526 13 1 0 -4.237617 0.324434 -2.363822 14 6 0 -3.285097 2.098961 -2.959279 15 1 0 -2.699934 2.974896 -2.688862 16 1 0 -3.557422 2.005883 -4.006488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088005 0.000000 3 H 1.086092 1.846111 0.000000 4 C 1.338349 2.123533 2.123658 0.000000 5 H 2.101164 3.082763 2.449699 1.090223 0.000000 6 C 2.524230 2.791384 3.515778 1.507466 2.209910 7 H 3.206158 3.505433 4.126474 2.145532 2.585382 8 H 2.644714 2.455833 3.728593 2.143666 3.096224 9 C 3.645843 3.967345 4.530303 2.560021 2.863142 10 H 4.486079 4.614914 5.452940 3.477508 3.885423 11 H 3.600066 3.859408 4.405458 2.782044 3.136685 12 C 4.410373 5.009573 5.092205 3.141961 2.888926 13 H 4.913950 5.522204 5.604814 3.581061 3.264279 14 C 4.956719 5.672660 5.433442 3.806578 3.309641 15 H 4.898697 5.568071 5.302895 3.949021 3.549814 16 H 5.781387 6.581237 6.156886 4.609085 3.930903 6 7 8 9 10 6 C 0.000000 7 H 1.102003 0.000000 8 H 1.097572 1.763839 0.000000 9 C 1.556572 2.169944 2.178178 0.000000 10 H 2.164094 2.509151 2.418362 1.100754 0.000000 11 H 2.180419 3.075256 2.541668 1.097308 1.766714 12 C 2.561006 2.758145 3.485139 1.508221 2.139537 13 H 2.888658 2.644459 3.839713 2.209527 2.549259 14 C 3.630619 3.977952 4.546808 2.530485 3.226478 15 H 3.937538 4.532180 4.720670 2.798910 3.546649 16 H 4.519387 4.695553 5.500062 3.520480 4.136967 11 12 13 14 15 11 H 0.000000 12 C 2.147480 0.000000 13 H 3.098779 1.092110 0.000000 14 C 2.659847 1.338523 2.100192 0.000000 15 H 2.474787 2.121934 3.081407 1.087568 0.000000 16 H 3.743080 2.124092 2.447097 1.086035 1.846730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.595984 -0.684082 0.182282 2 1 0 -3.200357 0.070526 0.681337 3 1 0 -3.031762 -1.676125 0.107829 4 6 0 -1.385253 -0.402932 -0.313965 5 1 0 -0.809461 -1.190149 -0.801140 6 6 0 -0.716349 0.946148 -0.243227 7 1 0 -0.574665 1.343067 -1.261457 8 1 0 -1.367714 1.655959 0.282661 9 6 0 0.670921 0.910083 0.461824 10 1 0 1.013862 1.948902 0.583911 11 1 0 0.554381 0.490595 1.469064 12 6 0 1.710892 0.131589 -0.304425 13 1 0 1.933450 0.506078 -1.305889 14 6 0 2.353271 -0.953395 0.144799 15 1 0 2.161293 -1.361545 1.134427 16 1 0 3.095986 -1.471772 -0.454476 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0851525 1.8460813 1.6014454 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2108721973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4626681. SCF Done: E(RB+HF-LYP) = -234.559336625 A.U. after 7 cycles Convg = 0.5564D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021607 0.000002055 -0.000009707 2 1 -0.000000910 0.000003122 0.000004401 3 1 0.000003189 0.000000863 0.000004030 4 6 0.000025828 0.000010847 0.000004711 5 1 -0.000000902 0.000002868 0.000000858 6 6 -0.000012229 0.000000522 0.000000174 7 1 -0.000000193 -0.000002275 0.000000286 8 1 -0.000002185 0.000004301 0.000001500 9 6 0.000009369 -0.000003072 0.000007818 10 1 -0.000003506 -0.000002102 -0.000000452 11 1 0.000001066 -0.000001256 -0.000000605 12 6 0.000009725 0.000010242 -0.000023146 13 1 -0.000001120 -0.000005519 0.000001119 14 6 -0.000006647 -0.000021118 0.000011825 15 1 -0.000000141 0.000001066 0.000000107 16 1 0.000000264 -0.000000544 -0.000002919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025828 RMS 0.000008173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020940 RMS 0.000004806 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.13D+00 RLast= 5.48D-03 DXMaxT set to 3.61D-01 Eigenvalues --- 0.00235 0.00318 0.00643 0.01707 0.01723 Eigenvalues --- 0.03147 0.03195 0.03201 0.03230 0.04025 Eigenvalues --- 0.04400 0.05100 0.05407 0.09429 0.09606 Eigenvalues --- 0.12601 0.13109 0.14643 0.15997 0.16000 Eigenvalues --- 0.16004 0.16015 0.16105 0.21779 0.21982 Eigenvalues --- 0.22089 0.22500 0.28554 0.30373 0.31480 Eigenvalues --- 0.35127 0.35262 0.35545 0.35685 0.36402 Eigenvalues --- 0.36639 0.36669 0.36776 0.36797 0.38573 Eigenvalues --- 0.62870 0.704121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.13559. Iteration 1 RMS(Cart)= 0.00038539 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05603 0.00000 0.00000 0.00000 0.00000 2.05604 R2 2.05242 0.00000 0.00001 0.00000 0.00001 2.05242 R3 2.52911 -0.00002 -0.00001 -0.00002 -0.00003 2.52908 R4 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R5 2.84870 0.00001 0.00004 0.00000 0.00004 2.84874 R6 2.08248 0.00000 -0.00001 0.00001 0.00000 2.08249 R7 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R8 2.94149 -0.00001 0.00001 -0.00007 -0.00006 2.94143 R9 2.08012 0.00000 0.00000 0.00001 0.00001 2.08013 R10 2.07361 0.00000 -0.00001 0.00000 0.00000 2.07361 R11 2.85013 0.00001 0.00004 0.00000 0.00004 2.85017 R12 2.06379 0.00000 0.00000 0.00001 0.00001 2.06379 R13 2.52944 -0.00002 -0.00001 -0.00002 -0.00003 2.52941 R14 2.05521 0.00000 0.00000 0.00000 0.00001 2.05521 R15 2.05231 0.00000 0.00001 0.00000 0.00000 2.05231 A1 2.02871 0.00000 -0.00001 0.00000 -0.00002 2.02869 A2 2.12574 0.00000 0.00001 -0.00002 0.00000 2.12574 A3 2.12873 0.00000 0.00000 0.00002 0.00002 2.12876 A4 2.08494 0.00001 0.00003 0.00001 0.00004 2.08498 A5 2.17976 -0.00001 0.00000 -0.00002 -0.00002 2.17974 A6 2.01842 0.00000 -0.00003 0.00001 -0.00002 2.01839 A7 1.91349 0.00000 -0.00002 0.00003 0.00002 1.91351 A8 1.91549 0.00000 -0.00002 0.00002 0.00000 1.91549 A9 1.97794 -0.00001 -0.00003 -0.00003 -0.00006 1.97788 A10 1.86093 0.00000 0.00002 0.00000 0.00002 1.86095 A11 1.88839 0.00000 0.00002 -0.00001 0.00001 1.88839 A12 1.90379 0.00000 0.00003 -0.00001 0.00002 1.90380 A13 1.88182 0.00000 0.00004 -0.00002 0.00002 1.88185 A14 1.90708 0.00000 0.00001 -0.00001 0.00000 1.90707 A15 1.97836 -0.00001 -0.00003 -0.00002 -0.00004 1.97832 A16 1.86717 0.00000 0.00002 0.00000 0.00002 1.86719 A17 1.90567 0.00000 -0.00004 0.00002 -0.00001 1.90566 A18 1.92011 0.00000 0.00000 0.00002 0.00002 1.92013 A19 2.01463 0.00000 -0.00003 -0.00001 -0.00004 2.01458 A20 2.18806 0.00000 0.00000 0.00001 0.00001 2.18807 A21 2.08049 0.00000 0.00003 0.00001 0.00004 2.08053 A22 2.12336 0.00000 0.00001 -0.00002 -0.00001 2.12335 A23 2.12929 0.00000 0.00001 0.00002 0.00003 2.12932 A24 2.03052 0.00000 -0.00001 0.00000 -0.00001 2.03050 D1 3.13471 0.00000 -0.00002 0.00008 0.00006 3.13477 D2 0.00683 0.00000 -0.00001 -0.00005 -0.00007 0.00677 D3 -0.00962 0.00000 0.00001 -0.00002 -0.00001 -0.00963 D4 -3.13750 0.00000 0.00001 -0.00015 -0.00014 -3.13764 D5 -2.02992 0.00000 0.00024 0.00028 0.00052 -2.02940 D6 0.00856 0.00000 0.00025 0.00031 0.00055 0.00912 D7 2.14155 0.00000 0.00025 0.00029 0.00054 2.14209 D8 1.12492 0.00000 0.00024 0.00016 0.00040 1.12532 D9 -3.11978 0.00000 0.00025 0.00018 0.00043 -3.11936 D10 -0.98680 0.00000 0.00025 0.00016 0.00042 -0.98638 D11 -3.01176 0.00000 -0.00002 0.00031 0.00029 -3.01147 D12 -0.98831 0.00000 0.00003 0.00029 0.00032 -0.98799 D13 1.15986 0.00000 0.00002 0.00030 0.00032 1.16018 D14 1.14561 0.00000 0.00001 0.00029 0.00030 1.14591 D15 -3.11413 0.00000 0.00006 0.00027 0.00033 -3.11379 D16 -0.96595 0.00000 0.00005 0.00028 0.00033 -0.96563 D17 -0.87227 0.00000 -0.00004 0.00030 0.00027 -0.87200 D18 1.15118 0.00000 0.00001 0.00029 0.00030 1.15148 D19 -2.98384 0.00000 0.00000 0.00030 0.00030 -2.98354 D20 1.05093 0.00000 -0.00016 0.00005 -0.00010 1.05083 D21 -2.08632 0.00000 -0.00016 -0.00004 -0.00020 -2.08652 D22 -1.04714 0.00000 -0.00016 0.00007 -0.00009 -1.04723 D23 2.09879 0.00000 -0.00017 -0.00002 -0.00019 2.09860 D24 -3.09128 0.00000 -0.00016 0.00004 -0.00012 -3.09140 D25 0.05465 0.00000 -0.00017 -0.00005 -0.00022 0.05443 D26 -0.00225 0.00000 0.00002 0.00002 0.00004 -0.00221 D27 -3.13937 0.00000 0.00001 0.00011 0.00011 -3.13925 D28 -3.13936 0.00000 0.00002 -0.00008 -0.00006 -3.13941 D29 0.00671 0.00000 0.00000 0.00001 0.00001 0.00672 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001630 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-8.712707D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0861 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3383 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0902 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5075 -DE/DX = 0.0 ! ! R6 R(6,7) 1.102 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0976 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5566 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1008 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0973 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5082 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0921 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3385 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0876 -DE/DX = 0.0 ! ! R15 R(14,16) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2363 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.796 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9675 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.458 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.891 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.6467 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6351 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7496 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.3274 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6236 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1966 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0789 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.8206 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2674 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.3518 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9812 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1867 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.0143 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.4296 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.3667 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2032 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6599 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9996 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3401 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6058 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3916 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.5511 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7653 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -116.3058 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.4906 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 122.7017 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.4531 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -178.7505 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.5394 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -172.561 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.6261 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 66.4551 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 65.6388 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -178.4263 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -55.3451 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -49.9773 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 65.9575 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.9612 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.214 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -119.5376 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -59.9967 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.2516 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -177.1172 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.1312 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.1288 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.8725 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8718 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036979 -0.042233 0.032069 2 1 0 0.032268 -0.030277 1.119998 3 1 0 1.012895 -0.073720 -0.443526 4 6 0 -1.097122 -0.022323 -0.678280 5 1 0 -1.047797 -0.028846 -1.767368 6 6 0 -2.483451 0.026342 -0.088215 7 1 0 -3.030237 -0.893661 -0.350953 8 1 0 -2.419605 0.051675 1.007206 9 6 0 -3.319158 1.244999 -0.577484 10 1 0 -4.253344 1.268208 0.004251 11 1 0 -2.776557 2.171114 -0.349496 12 6 0 -3.651888 1.190218 -2.047526 13 1 0 -4.237617 0.324434 -2.363822 14 6 0 -3.285097 2.098961 -2.959279 15 1 0 -2.699934 2.974896 -2.688862 16 1 0 -3.557422 2.005883 -4.006488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088005 0.000000 3 H 1.086092 1.846111 0.000000 4 C 1.338349 2.123533 2.123658 0.000000 5 H 2.101164 3.082763 2.449699 1.090223 0.000000 6 C 2.524230 2.791384 3.515778 1.507466 2.209910 7 H 3.206158 3.505433 4.126474 2.145532 2.585382 8 H 2.644714 2.455833 3.728593 2.143666 3.096224 9 C 3.645843 3.967345 4.530303 2.560021 2.863142 10 H 4.486079 4.614914 5.452940 3.477508 3.885423 11 H 3.600066 3.859408 4.405458 2.782044 3.136685 12 C 4.410373 5.009573 5.092205 3.141961 2.888926 13 H 4.913950 5.522204 5.604814 3.581061 3.264279 14 C 4.956719 5.672660 5.433442 3.806578 3.309641 15 H 4.898697 5.568071 5.302895 3.949021 3.549814 16 H 5.781387 6.581237 6.156886 4.609085 3.930903 6 7 8 9 10 6 C 0.000000 7 H 1.102003 0.000000 8 H 1.097572 1.763839 0.000000 9 C 1.556572 2.169944 2.178178 0.000000 10 H 2.164094 2.509151 2.418362 1.100754 0.000000 11 H 2.180419 3.075256 2.541668 1.097308 1.766714 12 C 2.561006 2.758145 3.485139 1.508221 2.139537 13 H 2.888658 2.644459 3.839713 2.209527 2.549259 14 C 3.630619 3.977952 4.546808 2.530485 3.226478 15 H 3.937538 4.532180 4.720670 2.798910 3.546649 16 H 4.519387 4.695553 5.500062 3.520480 4.136967 11 12 13 14 15 11 H 0.000000 12 C 2.147480 0.000000 13 H 3.098779 1.092110 0.000000 14 C 2.659847 1.338523 2.100192 0.000000 15 H 2.474787 2.121934 3.081407 1.087568 0.000000 16 H 3.743080 2.124092 2.447097 1.086035 1.846730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.595984 -0.684082 0.182282 2 1 0 -3.200357 0.070526 0.681337 3 1 0 -3.031762 -1.676125 0.107829 4 6 0 -1.385253 -0.402932 -0.313965 5 1 0 -0.809461 -1.190149 -0.801140 6 6 0 -0.716349 0.946148 -0.243227 7 1 0 -0.574665 1.343067 -1.261457 8 1 0 -1.367714 1.655959 0.282661 9 6 0 0.670921 0.910083 0.461824 10 1 0 1.013862 1.948902 0.583911 11 1 0 0.554381 0.490595 1.469064 12 6 0 1.710892 0.131589 -0.304425 13 1 0 1.933450 0.506078 -1.305889 14 6 0 2.353271 -0.953395 0.144799 15 1 0 2.161293 -1.361545 1.134427 16 1 0 3.095986 -1.471772 -0.454476 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0851525 1.8460813 1.6014454 ********************************************************************** 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 -- -10.18603 -10.18368 -10.18355 -10.18120 -10.17307 Alpha occ. eigenvalues -- -10.16950 -0.81138 -0.76852 -0.71322 -0.63287 Alpha occ. eigenvalues -- -0.56163 -0.54504 -0.47279 -0.45900 -0.43183 Alpha occ. eigenvalues -- -0.42987 -0.39219 -0.36905 -0.36183 -0.33593 Alpha occ. eigenvalues -- -0.32862 -0.25918 -0.24608 Alpha virt. eigenvalues -- 0.01753 0.02796 0.11356 0.12479 0.13024 Alpha virt. eigenvalues -- 0.13447 0.15018 0.17263 0.18027 0.18837 Alpha virt. eigenvalues -- 0.19232 0.20065 0.23430 0.29401 0.31034 Alpha virt. eigenvalues -- 0.37147 0.37720 0.51405 0.51879 0.54376 Alpha virt. eigenvalues -- 0.56133 0.57691 0.59016 0.63396 0.64469 Alpha virt. eigenvalues -- 0.66251 0.67415 0.69834 0.70776 0.72763 Alpha virt. eigenvalues -- 0.74096 0.77849 0.84612 0.86287 0.88630 Alpha virt. eigenvalues -- 0.89135 0.91494 0.92900 0.95605 0.96357 Alpha virt. eigenvalues -- 0.97810 0.99507 1.00041 1.10221 1.13934 Alpha virt. eigenvalues -- 1.18468 1.23873 1.29952 1.33577 1.47791 Alpha virt. eigenvalues -- 1.58221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000238 0.373777 0.367456 0.649661 -0.043308 -0.040544 2 H 0.373777 0.588403 -0.041968 -0.039935 0.005358 -0.011309 3 H 0.367456 -0.041968 0.582228 -0.027841 -0.006996 0.004887 4 C 0.649661 -0.039935 -0.027841 4.860761 0.370284 0.358274 5 H -0.043308 0.005358 -0.006996 0.370284 0.592239 -0.055050 6 C -0.040544 -0.011309 0.004887 0.358274 -0.055050 5.141278 7 H 0.000226 0.000220 -0.000215 -0.039924 -0.001331 0.367606 8 H -0.004452 0.006262 0.000104 -0.046445 0.005010 0.368416 9 C -0.000566 0.000134 -0.000128 -0.052364 -0.003947 0.305231 10 H -0.000064 -0.000011 0.000003 0.005870 0.000109 -0.039472 11 H 0.001548 0.000048 -0.000046 -0.002559 -0.000055 -0.038721 12 C 0.000172 0.000006 0.000005 -0.003417 0.008443 -0.053384 13 H -0.000004 0.000000 0.000000 -0.000495 0.000150 -0.001408 14 C 0.000109 -0.000001 0.000002 0.000674 0.002300 -0.001125 15 H -0.000008 0.000000 0.000000 0.000021 0.000076 0.000221 16 H 0.000000 0.000000 0.000000 -0.000027 0.000023 -0.000130 7 8 9 10 11 12 1 C 0.000226 -0.004452 -0.000566 -0.000064 0.001548 0.000172 2 H 0.000220 0.006262 0.000134 -0.000011 0.000048 0.000006 3 H -0.000215 0.000104 -0.000128 0.000003 -0.000046 0.000005 4 C -0.039924 -0.046445 -0.052364 0.005870 -0.002559 -0.003417 5 H -0.001331 0.005010 -0.003947 0.000109 -0.000055 0.008443 6 C 0.367606 0.368416 0.305231 -0.039472 -0.038721 -0.053384 7 H 0.617916 -0.035864 -0.048053 -0.002325 0.005718 -0.005667 8 H -0.035864 0.607954 -0.031298 -0.003536 -0.002177 0.004782 9 C -0.048053 -0.031298 5.128982 0.360783 0.372319 0.363103 10 H -0.002325 -0.003536 0.360783 0.615367 -0.035279 -0.037806 11 H 0.005718 -0.002177 0.372319 -0.035279 0.600915 -0.045246 12 C -0.005667 0.004782 0.363103 -0.037806 -0.045246 4.859435 13 H 0.004356 -0.000018 -0.055170 -0.002301 0.005030 0.369967 14 C 0.000208 -0.000116 -0.040202 0.001067 -0.004914 0.647104 15 H 0.000018 -0.000005 -0.011270 0.000179 0.005979 -0.039695 16 H 0.000006 0.000003 0.004846 -0.000211 0.000116 -0.026671 13 14 15 16 1 C -0.000004 0.000109 -0.000008 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000002 0.000000 0.000000 4 C -0.000495 0.000674 0.000021 -0.000027 5 H 0.000150 0.002300 0.000076 0.000023 6 C -0.001408 -0.001125 0.000221 -0.000130 7 H 0.004356 0.000208 0.000018 0.000006 8 H -0.000018 -0.000116 -0.000005 0.000003 9 C -0.055170 -0.040202 -0.011270 0.004846 10 H -0.002301 0.001067 0.000179 -0.000211 11 H 0.005030 -0.004914 0.005979 0.000116 12 C 0.369967 0.647104 -0.039695 -0.026671 13 H 0.611371 -0.045440 0.005563 -0.007434 14 C -0.045440 4.999576 0.375297 0.365605 15 H 0.005563 0.375297 0.580801 -0.041335 16 H -0.007434 0.365605 -0.041335 0.581639 Mulliken atomic charges: 1 1 C -0.304242 2 H 0.119015 3 H 0.122511 4 C -0.032537 5 H 0.126694 6 C -0.304769 7 H 0.137104 8 H 0.131382 9 C -0.292399 10 H 0.137627 11 H 0.137323 12 C -0.041129 13 H 0.115834 14 C -0.300143 15 H 0.124158 16 H 0.123570 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062716 2 H 0.000000 3 H 0.000000 4 C 0.094157 5 H 0.000000 6 C -0.036283 7 H 0.000000 8 H 0.000000 9 C -0.017449 10 H 0.000000 11 H 0.000000 12 C 0.074705 13 H 0.000000 14 C -0.052415 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 794.1546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1610 Y= 0.3786 Z= -0.0834 Tot= 0.4198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3716 YY= -37.0096 ZZ= -38.3275 XY= -0.7025 XZ= -1.5933 YZ= -0.0468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1354 YY= 1.2267 ZZ= -0.0913 XY= -0.7025 XZ= -1.5933 YZ= -0.0468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0788 YYY= 0.1553 ZZZ= -0.1551 XYY= -0.4421 XXY= -4.3313 XXZ= 0.8157 XZZ= 3.5860 YZZ= 0.7347 YYZ= -0.0649 XYZ= -1.5841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -794.7494 YYYY= -213.2775 ZZZZ= -92.4656 XXXY= -9.8611 XXXZ= -24.6825 YYYX= 3.5601 YYYZ= 1.2994 ZZZX= -1.2283 ZZZY= -2.0794 XXYY= -155.1679 XXZZ= -149.5825 YYZZ= -51.3168 XXYZ= 1.5373 YYXZ= 0.6384 ZZXY= -3.0910 N-N= 2.152108721973D+02 E-N=-9.731974720033D+02 KE= 2.331448235365D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.08800496 B2=1.08609155 B3=1.33834865 B4=1.09022334 B5=1.5074663 B6=1.10200301 B7=1.09757249 B8=1.55657162 B9=1.10075381 B10=1.09730772 B11=1.50822146 B12=1.09210967 B13=1.33852253 B14=1.0875678 B15=1.08603468 A1=116.23633442 A2=121.96751391 A3=119.45801405 A4=124.89098921 A5=109.63505521 A6=109.7496282 A7=113.327381 A8=107.82057473 A9=109.26738681 A10=113.35179662 A11=115.42959888 A12=125.36674218 A13=121.65985034 A14=121.99960424 D1=-179.85136606 D2=-0.55106636 D3=-179.76530449 D4=-116.30582502 D5=0.49055361 D6=122.70167786 D7=-172.56095648 D8=-56.62612709 D9=66.45510462 D10=60.21402845 D11=-119.5376169 D12=-0.12875761 D13=-179.87251118 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C6H10|PCUSER|15-Feb-2012|0||# OPT B3LYP /6-31G GEOM=CONNECTIVITY||gauche3dft||0,1|C,2.3364520997,-0.7975699881 ,1.0701419719|H,2.3317412338,-0.7856136025,2.1580710333|H,3.3123683806 ,-0.8290563637,0.5945466821|C,1.2023514805,-0.7776599683,0.3597924197| H,1.2516760368,-0.784182898,-0.7292950274|C,-0.1839777905,-0.728994871 6,0.9498580955|H,-0.7307635615,-1.6489974102,0.6871200552|H,-0.1201314 822,-0.7036615128,2.0452791268|C,-1.0196842603,0.4896621742,0.46058833 79|H,-1.9538708055,0.5128716927,1.0423234679|H,-0.4770831069,1.4157773 587,0.6885771313|C,-1.352414829,0.4348816187,-1.0094529627|H,-1.938143 772,-0.4309024286,-1.3257489171|C,-0.9856239108,1.3436243115,-1.921206 0636|H,-0.4004607429,2.2195595283,-1.6507892053|H,-1.2579489177,1.2505 45977,-2.968415139||Version=IA32W-G03RevC.01|State=1-A|HF=-234.5593366 |RMSD=5.564e-009|RMSF=8.173e-006|Dipole=-0.1525768,-0.0347223,0.052792 4|PG=C01 [X(C6H10)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 5 minutes 17.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 15 16:53:00 2012.