Entering Link 1 = C:\G09W\l1.exe PID= 2720. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %mem=250MB %chk=C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\Hexadiene Anti 2\Hex .chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.44117 0.02673 1.6223 H 2.49334 -0.62309 0.76797 H 3.36199 0.48623 1.92745 C 1.30963 0.25024 2.25624 H 1.29691 0.90882 3.10826 C -0.0168 -0.37283 1.89689 H -0.33012 -1.05538 2.68085 H -0.77568 0.39712 1.80739 C 0.07324 -1.16612 0.5654 H 0.38654 -0.48363 -0.2186 H 0.83207 -1.93612 0.65491 C -1.25331 -1.78915 0.20629 H -1.6735 -2.4458 0.9493 C -1.89091 -1.59702 -0.92896 H -1.50382 -0.94871 -1.69363 H -2.82791 -2.0759 -1.14071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0857 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3092 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8259 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8646 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6746 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8158 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5021 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9588 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9701 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3622 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6935 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3485 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.42 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3527 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4207 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3521 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6954 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9624 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9703 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5036 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8127 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6762 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8253 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8654 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3088 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.942 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0996 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1883 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1467 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 112.4173 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -129.1585 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -7.6927 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -66.58 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 51.8442 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 173.31 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.9449 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.2181 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9978 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9988 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8382 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9415 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8407 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9963 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2166 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -56.8602 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 124.1458 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -176.9712 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 4.0347 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 64.6 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -114.394 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1059 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1427 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9391 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1877 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441174 0.026729 1.622303 2 1 0 2.493336 -0.623088 0.767973 3 1 0 3.361989 0.486228 1.927446 4 6 0 1.309632 0.250244 2.256240 5 1 0 1.296908 0.908823 3.108258 6 6 0 -0.016800 -0.372831 1.896890 7 1 0 -0.330122 -1.055383 2.680847 8 1 0 -0.775676 0.397123 1.807386 9 6 0 0.073244 -1.166120 0.565398 10 1 0 0.386537 -0.483634 -0.218601 11 1 0 0.832071 -1.936119 0.654912 12 6 0 -1.253313 -1.789152 0.206287 13 1 0 -1.673497 -2.445801 0.949296 14 6 0 -1.890908 -1.597017 -0.928956 15 1 0 -1.503819 -0.948709 -1.693633 16 1 0 -2.827913 -2.075904 -1.140712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073384 1.824698 0.000000 4 C 1.316139 2.092559 2.091881 0.000000 5 H 2.072557 3.042224 2.416084 1.076950 0.000000 6 C 2.505330 2.763669 3.486421 1.508899 2.199063 7 H 3.157778 3.437715 4.071347 2.138632 2.586119 8 H 3.243389 3.578778 4.140366 2.138119 2.499942 9 C 2.854300 2.488527 3.924446 2.528575 3.502696 10 H 2.805518 2.330532 3.794664 2.741445 3.719637 11 H 2.716216 2.120527 3.726607 2.751818 3.785324 12 C 4.353362 3.963909 5.425934 3.863953 4.712126 13 H 4.847355 4.551665 5.908442 4.227980 4.973723 14 C 5.283219 4.801010 6.331815 4.878658 5.721932 15 H 5.244986 4.705611 6.232764 4.995447 5.861113 16 H 6.310197 5.836903 7.368378 5.836910 6.631477 6 7 8 9 10 6 C 0.000000 7 H 1.085650 0.000000 8 H 1.084774 1.752492 0.000000 9 C 1.552510 2.156407 2.169546 0.000000 10 H 2.156447 3.040937 2.496217 1.085631 0.000000 11 H 2.169554 2.496158 3.058933 1.084772 1.752495 12 C 2.528452 2.741195 2.751627 1.508935 2.138694 13 H 2.817762 2.595416 3.102356 2.199105 3.075357 14 C 3.605041 3.969900 3.564815 2.505327 2.632675 15 H 3.928704 4.530455 3.820810 2.763624 2.442428 16 H 4.475471 4.678112 4.361057 3.486435 3.703822 11 12 13 14 15 11 H 0.000000 12 C 2.138151 0.000000 13 H 2.573773 1.076943 0.000000 14 C 3.168318 1.316138 2.072567 0.000000 15 H 3.456446 2.092556 3.042228 1.074649 0.000000 16 H 4.079127 2.091888 2.416119 1.073383 1.824696 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 2.432704 -0.791013 0.045434 2 1 0 1.764111 -1.570552 0.361925 3 1 0 3.466100 -1.062828 -0.056372 4 6 0 2.006769 0.428272 -0.207831 5 1 0 2.707183 1.182815 -0.523914 6 6 0 0.575994 0.887108 -0.069526 7 1 0 0.492618 1.600358 0.744696 8 1 0 0.257340 1.385832 -0.978629 9 6 0 -0.374094 -0.304749 0.225595 10 1 0 -0.290789 -1.018023 -0.588589 11 1 0 -0.055490 -0.803442 1.134730 12 6 0 -1.804820 0.154354 0.363910 13 1 0 -1.980258 0.905130 1.115815 14 6 0 -2.814069 -0.308330 -0.342885 15 1 0 -2.678293 -1.056581 -1.102198 16 1 0 -3.817428 0.043440 -0.195644 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1812797 1.5876456 1.4737408 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2966985260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689045426 A.U. after 12 cycles Convg = 0.3187D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17327 -11.17199 -11.16943 -11.16636 -11.15665 Alpha occ. eigenvalues -- -11.15614 -1.10195 -1.05225 -0.97107 -0.87763 Alpha occ. eigenvalues -- -0.76310 -0.74041 -0.65963 -0.63907 -0.60319 Alpha occ. eigenvalues -- -0.59797 -0.56119 -0.50839 -0.50257 -0.48091 Alpha occ. eigenvalues -- -0.46651 -0.36584 -0.35768 Alpha virt. eigenvalues -- 0.18965 0.19419 0.28168 0.29511 0.30401 Alpha virt. eigenvalues -- 0.31501 0.32925 0.35464 0.36937 0.38158 Alpha virt. eigenvalues -- 0.38621 0.40575 0.41783 0.51733 0.53398 Alpha virt. eigenvalues -- 0.60393 0.61068 0.87433 0.90615 0.93084 Alpha virt. eigenvalues -- 0.97019 0.98271 0.99318 1.03246 1.06907 Alpha virt. eigenvalues -- 1.07425 1.10402 1.11986 1.12540 1.13846 Alpha virt. eigenvalues -- 1.17105 1.20153 1.29513 1.33283 1.33768 Alpha virt. eigenvalues -- 1.36591 1.39349 1.39780 1.42312 1.42975 Alpha virt. eigenvalues -- 1.45101 1.53988 1.61823 1.62121 1.68115 Alpha virt. eigenvalues -- 1.74095 1.76182 2.00851 2.07292 2.21686 Alpha virt. eigenvalues -- 2.63043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219470 0.400992 0.396758 0.543662 -0.042314 -0.076167 2 H 0.400992 0.464540 -0.021710 -0.053267 0.002133 -0.003198 3 H 0.396758 -0.021710 0.461692 -0.049314 -0.002429 0.002599 4 C 0.543662 -0.053267 -0.049314 5.254984 0.403617 0.269900 5 H -0.042314 0.002133 -0.002429 0.403617 0.456288 -0.039566 6 C -0.076167 -0.003198 0.002599 0.269900 -0.039566 5.453315 7 H 0.000525 0.000091 -0.000054 -0.046556 -0.000342 0.383177 8 H 0.001554 0.000056 -0.000045 -0.045598 -0.001096 0.383259 9 C -0.011478 -0.000223 0.000129 -0.075058 0.002418 0.246874 10 H 0.000723 -0.000080 -0.000019 0.000208 -0.000008 -0.044705 11 H -0.000698 0.000510 0.000001 0.000202 -0.000017 -0.047089 12 C 0.000128 0.000139 -0.000001 0.004170 -0.000035 -0.081660 13 H -0.000002 -0.000001 0.000000 -0.000023 0.000000 -0.000877 14 C -0.000001 -0.000003 0.000000 -0.000045 0.000000 0.001406 15 H -0.000001 0.000000 0.000000 -0.000002 0.000000 0.000045 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000071 7 8 9 10 11 12 1 C 0.000525 0.001554 -0.011478 0.000723 -0.000698 0.000128 2 H 0.000091 0.000056 -0.000223 -0.000080 0.000510 0.000139 3 H -0.000054 -0.000045 0.000129 -0.000019 0.000001 -0.000001 4 C -0.046556 -0.045598 -0.075058 0.000208 0.000202 0.004170 5 H -0.000342 -0.001096 0.002418 -0.000008 -0.000017 -0.000035 6 C 0.383177 0.383259 0.246874 -0.044705 -0.047089 -0.081660 7 H 0.510606 -0.026465 -0.045732 0.003194 -0.002090 0.000064 8 H -0.026465 0.498063 -0.040952 -0.001882 0.003113 0.000119 9 C -0.045732 -0.040952 5.455251 0.390737 0.386077 0.279245 10 H 0.003194 -0.001882 0.390737 0.494586 -0.025194 -0.048024 11 H -0.002090 0.003113 0.386077 -0.025194 0.504933 -0.047157 12 C 0.000064 0.000119 0.279245 -0.048024 -0.047157 5.254513 13 H 0.001716 0.000245 -0.040537 0.002192 -0.000078 0.397648 14 C 0.000143 0.000494 -0.079882 0.001733 0.000233 0.549052 15 H 0.000002 0.000035 -0.001862 0.002217 0.000085 -0.054762 16 H 0.000001 -0.000007 0.002692 0.000065 -0.000064 -0.051413 13 14 15 16 1 C -0.000002 -0.000001 -0.000001 0.000000 2 H -0.000001 -0.000003 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000023 -0.000045 -0.000002 0.000001 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000877 0.001406 0.000045 -0.000071 7 H 0.001716 0.000143 0.000002 0.000001 8 H 0.000245 0.000494 0.000035 -0.000007 9 C -0.040537 -0.079882 -0.001862 0.002692 10 H 0.002192 0.001733 0.002217 0.000065 11 H -0.000078 0.000233 0.000085 -0.000064 12 C 0.397648 0.549052 -0.054762 -0.051413 13 H 0.461501 -0.040832 0.002319 -0.002121 14 C -0.040832 5.194025 0.399913 0.395886 15 H 0.002319 0.399913 0.468846 -0.021718 16 H -0.002121 0.395886 -0.021718 0.467447 Mulliken atomic charges: 1 1 C -0.433150 2 H 0.210022 3 H 0.212394 4 C -0.206882 5 H 0.221353 6 C -0.447240 7 H 0.221720 8 H 0.229106 9 C -0.467700 10 H 0.224258 11 H 0.227234 12 C -0.202027 13 H 0.218849 14 C -0.422122 15 H 0.204883 16 H 0.209303 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010734 4 C 0.014471 6 C 0.003586 9 C -0.016208 12 C 0.016822 14 C -0.007937 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 837.4080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0913 Y= 0.2694 Z= 0.0602 Tot= 0.2908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4606 YY= -38.0049 ZZ= -40.3359 XY= -0.1811 XZ= -0.1858 YZ= 0.7183 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4732 YY= 0.9289 ZZ= -1.4021 XY= -0.1811 XZ= -0.1858 YZ= 0.7183 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0540 YYY= 0.0605 ZZZ= 0.5908 XYY= 3.7836 XXY= 1.4378 XXZ= -3.8147 XZZ= -3.0691 YZZ= 0.8346 YYZ= 0.0617 XYZ= -5.4136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -870.1865 YYYY= -151.8217 ZZZZ= -77.9207 XXXY= -11.0849 XXXZ= -2.7518 YYYX= -0.5290 YYYZ= 1.0278 ZZZX= 0.6148 ZZZY= 1.6139 XXYY= -178.7122 XXZZ= -181.1179 YYZZ= -35.7435 XXYZ= 5.5223 YYXZ= 1.0472 ZZXY= 2.1624 N-N= 2.162966985260D+02 E-N=-9.707800313342D+02 KE= 2.312949325074D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002240390 0.000994940 -0.000950640 2 1 0.003076948 0.002525579 0.002411667 3 1 -0.000477846 0.000255958 0.000265673 4 6 0.000903522 0.000920990 0.005348008 5 1 0.000611461 -0.000186902 -0.000379261 6 6 0.004559711 -0.006322989 -0.009408981 7 1 -0.000197648 0.001625614 0.002777880 8 1 -0.000202361 -0.000266659 -0.000261544 9 6 -0.008217193 0.005634361 -0.000232807 10 1 -0.000810652 -0.002100287 -0.000345145 11 1 -0.002151426 -0.001288545 0.001308806 12 6 0.001617251 -0.002554241 -0.001079645 13 1 -0.000215604 -0.000167703 -0.000009184 14 6 -0.000761835 0.001058809 0.000498813 15 1 0.000173072 -0.000337249 -0.000107464 16 1 -0.000147790 0.000208324 0.000163825 ------------------------------------------------------------------- Cartesian Forces: Max 0.009408981 RMS 0.002679888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022540061 RMS 0.004205733 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04203 Eigenvalues --- 0.04204 0.05448 0.05448 0.09094 0.09096 Eigenvalues --- 0.12676 0.12678 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21957 Eigenvalues --- 0.22000 0.22000 0.27439 0.31458 0.31461 Eigenvalues --- 0.35320 0.35322 0.35424 0.35424 0.36365 Eigenvalues --- 0.36366 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62903 0.62903 RFO step: Lambda=-5.98846656D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13063200 RMS(Int)= 0.00447831 Iteration 2 RMS(Cart)= 0.00646581 RMS(Int)= 0.00037682 Iteration 3 RMS(Cart)= 0.00001693 RMS(Int)= 0.00037679 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 -0.00330 0.00000 -0.00885 -0.00885 2.02194 R2 2.02840 -0.00022 0.00000 -0.00060 -0.00060 2.02780 R3 2.48714 0.00269 0.00000 0.00423 0.00423 2.49137 R4 2.03514 -0.00042 0.00000 -0.00114 -0.00114 2.03400 R5 2.85141 0.00904 0.00000 0.02821 0.02821 2.87961 R6 2.05158 0.00104 0.00000 0.00290 0.00290 2.05448 R7 2.04993 -0.00003 0.00000 -0.00007 -0.00007 2.04985 R8 2.93382 -0.00101 0.00000 -0.00360 -0.00360 2.93021 R9 2.05155 -0.00131 0.00000 -0.00363 -0.00363 2.04791 R10 2.04992 -0.00048 0.00000 -0.00134 -0.00134 2.04858 R11 2.85147 0.00028 0.00000 0.00088 0.00088 2.85235 R12 2.03513 0.00018 0.00000 0.00049 0.00049 2.03561 R13 2.48714 0.00001 0.00000 0.00002 0.00002 2.48716 R14 2.03079 -0.00006 0.00000 -0.00017 -0.00017 2.03062 R15 2.02840 0.00000 0.00000 0.00001 0.00001 2.02841 A1 2.02998 -0.00186 0.00000 -0.01118 -0.01118 2.01880 A2 2.12626 0.00482 0.00000 0.02903 0.02903 2.15529 A3 2.12694 -0.00296 0.00000 -0.01785 -0.01785 2.10909 A4 2.08872 -0.00774 0.00000 -0.03514 -0.03518 2.05353 A5 2.17845 0.01425 0.00000 0.06310 0.06306 2.24150 A6 2.01589 -0.00650 0.00000 -0.02770 -0.02774 1.98815 A7 1.91914 -0.00799 0.00000 -0.03108 -0.03315 1.88599 A8 1.91934 -0.00666 0.00000 -0.02951 -0.02958 1.88976 A9 1.94364 0.02254 0.00000 0.10988 0.10939 2.05302 A10 1.87961 0.00238 0.00000 -0.02342 -0.02450 1.85511 A11 1.89104 -0.00373 0.00000 0.00183 0.00124 1.89228 A12 1.90974 -0.00717 0.00000 -0.03174 -0.03140 1.87834 A13 1.89111 0.00162 0.00000 0.02114 0.02112 1.91223 A14 1.90975 -0.00040 0.00000 -0.00716 -0.00730 1.90245 A15 1.94346 0.00031 0.00000 -0.00078 -0.00088 1.94258 A16 1.87964 0.00056 0.00000 0.00970 0.00967 1.88931 A17 1.91921 -0.00090 0.00000 -0.00247 -0.00254 1.91667 A18 1.91934 -0.00114 0.00000 -0.01952 -0.01963 1.89972 A19 2.01592 0.00013 0.00000 0.00100 0.00091 2.01682 A20 2.17839 0.00017 0.00000 0.00083 0.00073 2.17912 A21 2.08874 -0.00029 0.00000 -0.00144 -0.00154 2.08721 A22 2.12625 0.00002 0.00000 0.00014 0.00014 2.12639 A23 2.12695 -0.00006 0.00000 -0.00036 -0.00036 2.12659 A24 2.02997 0.00004 0.00000 0.00023 0.00023 2.03020 D1 -3.14058 0.00016 0.00000 0.00745 0.00742 -3.13316 D2 0.01919 -0.00027 0.00000 -0.01016 -0.01013 0.00907 D3 -0.00329 0.00011 0.00000 0.00603 0.00599 0.00270 D4 -3.12670 -0.00032 0.00000 -0.01159 -0.01155 -3.13825 D5 1.96205 0.00401 0.00000 0.07012 0.06943 2.03148 D6 -2.25424 -0.00200 0.00000 0.00445 0.00499 -2.24925 D7 -0.13426 -0.00059 0.00000 0.01738 0.01760 -0.11666 D8 -1.16204 0.00362 0.00000 0.05328 0.05254 -1.10950 D9 0.90485 -0.00239 0.00000 -0.01239 -0.01189 0.89296 D10 3.02483 -0.00098 0.00000 0.00054 0.00071 3.02554 D11 -1.02878 -0.00020 0.00000 0.02431 0.02491 -1.00387 D12 1.01610 0.00117 0.00000 0.04393 0.04451 1.06060 D13 3.14155 -0.00033 0.00000 0.01400 0.01456 -3.12707 D14 3.14157 -0.00186 0.00000 -0.00672 -0.00721 3.13436 D15 -1.09673 -0.00050 0.00000 0.01290 0.01239 -1.08434 D16 1.02872 -0.00200 0.00000 -0.01704 -0.01755 1.01117 D17 1.09678 0.00137 0.00000 0.03783 0.03777 1.13455 D18 -3.14153 0.00273 0.00000 0.05745 0.05737 -3.08416 D19 -1.01607 0.00123 0.00000 0.02751 0.02743 -0.98864 D20 -0.99240 0.00087 0.00000 0.00248 0.00242 -0.98997 D21 2.16675 0.00028 0.00000 -0.02334 -0.02340 2.14335 D22 -3.08873 -0.00076 0.00000 -0.02188 -0.02185 -3.11058 D23 0.07042 -0.00136 0.00000 -0.04769 -0.04768 0.02274 D24 1.12748 -0.00020 0.00000 -0.02037 -0.02032 1.10716 D25 -1.99655 -0.00080 0.00000 -0.04618 -0.04615 -2.04270 D26 -0.01930 0.00065 0.00000 0.02225 0.02224 0.00294 D27 3.12663 0.00057 0.00000 0.02022 0.02021 -3.13635 D28 3.14053 0.00002 0.00000 -0.00459 -0.00458 3.13595 D29 0.00328 -0.00005 0.00000 -0.00662 -0.00661 -0.00334 Item Value Threshold Converged? Maximum Force 0.022540 0.000450 NO RMS Force 0.004206 0.000300 NO Maximum Displacement 0.485550 0.001800 NO RMS Displacement 0.131128 0.001200 NO Predicted change in Energy=-3.137969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545560 0.115452 1.717221 2 1 0 2.750278 -0.494412 0.862247 3 1 0 3.388066 0.637859 2.128008 4 6 0 1.346360 0.242052 2.250150 5 1 0 1.245402 0.887261 3.105741 6 6 0 0.042339 -0.415405 1.815037 7 1 0 -0.293907 -1.063002 2.620969 8 1 0 -0.710899 0.358338 1.712064 9 6 0 0.054846 -1.236358 0.499648 10 1 0 0.380913 -0.605339 -0.318837 11 1 0 0.760171 -2.053425 0.600198 12 6 0 -1.309805 -1.804958 0.195161 13 1 0 -1.736999 -2.425532 0.965065 14 6 0 -1.985808 -1.585994 -0.912686 15 1 0 -1.596510 -0.968988 -1.701626 16 1 0 -2.957165 -2.012163 -1.077025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069965 0.000000 3 H 1.073066 1.814101 0.000000 4 C 1.318379 2.107046 2.083301 0.000000 5 H 2.052824 3.034293 2.368369 1.076347 0.000000 6 C 2.560760 2.871756 3.521534 1.523825 2.193221 7 H 3.204385 3.561384 4.085690 2.128649 2.531404 8 H 3.265508 3.664576 4.129486 2.129642 2.459514 9 C 3.084401 2.819099 4.156273 2.630202 3.566357 10 H 3.057903 2.649746 4.071309 2.872257 3.834441 11 H 3.023141 2.541597 4.059932 2.887071 3.893691 12 C 4.568203 4.318195 5.636776 3.932995 4.716843 13 H 5.036134 4.886251 6.083017 4.274875 4.944877 14 C 5.508595 5.174210 6.562763 4.944556 5.718869 15 H 5.479167 5.068849 6.487992 5.073819 5.884972 16 H 6.527981 6.216047 7.586620 5.888286 6.600285 6 7 8 9 10 6 C 0.000000 7 H 1.087184 0.000000 8 H 1.084735 1.737872 0.000000 9 C 1.550602 2.156775 2.144615 0.000000 10 H 2.168900 3.050786 2.499058 1.083708 0.000000 11 H 2.161996 2.485062 3.035934 1.084063 1.756535 12 C 2.526490 2.732598 2.709157 1.509400 2.135839 13 H 2.815867 2.584767 3.059546 2.200331 3.073607 14 C 3.595015 3.952564 3.506442 2.506232 2.629773 15 H 3.919081 4.515577 3.768206 2.764791 2.440194 16 H 4.462139 4.654998 4.294648 3.487116 3.700914 11 12 13 14 15 11 H 0.000000 12 C 2.123816 0.000000 13 H 2.550970 1.077200 0.000000 14 C 3.169812 1.316150 2.071879 0.000000 15 H 3.468190 2.092569 3.041792 1.074558 0.000000 16 H 4.078402 2.091694 2.414500 1.073388 1.824753 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 2.612279 -0.714209 0.020782 2 1 0 2.090449 -1.590095 0.345347 3 1 0 3.669623 -0.829123 -0.121659 4 6 0 2.021822 0.442931 -0.203959 5 1 0 2.636795 1.261509 -0.536016 6 6 0 0.547525 0.798554 -0.055555 7 1 0 0.459521 1.553433 0.721865 8 1 0 0.216842 1.269026 -0.975314 9 6 0 -0.441077 -0.352271 0.264812 10 1 0 -0.373735 -1.113069 -0.504003 11 1 0 -0.164906 -0.801431 1.212007 12 6 0 -1.859720 0.154251 0.360613 13 1 0 -2.025444 0.938798 1.079905 14 6 0 -2.866101 -0.285807 -0.364505 15 1 0 -2.740555 -1.063069 -1.095789 16 1 0 -3.856969 0.113330 -0.259471 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9337150 1.4877865 1.4007603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8926859237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689953563 A.U. after 13 cycles Convg = 0.1188D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004008095 -0.000098068 0.000103615 2 1 -0.001062157 -0.002147672 -0.002101698 3 1 0.000225642 0.000209606 0.000294019 4 6 -0.000210221 -0.002482097 -0.003799960 5 1 -0.001926608 -0.000539969 0.000886692 6 6 0.000042176 0.000646809 -0.000673027 7 1 -0.000063822 0.000094043 0.000984608 8 1 -0.000447294 0.001556282 0.000789302 9 6 0.005044200 0.002711450 0.002559432 10 1 0.000807919 -0.000304522 -0.000125138 11 1 0.002243267 -0.000594571 -0.000151913 12 6 -0.001155930 0.000956452 0.001236997 13 1 0.000353961 -0.000409739 -0.000224680 14 6 -0.000004164 0.000649185 0.000278695 15 1 -0.000012189 -0.000009333 -0.000014407 16 1 0.000173314 -0.000237853 -0.000042537 ------------------------------------------------------------------- Cartesian Forces: Max 0.005044200 RMS 0.001494354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012294509 RMS 0.002638580 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.08D-04 DEPred=-3.14D-03 R= 2.89D-01 Trust test= 2.89D-01 RLast= 2.21D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00641 0.00648 0.01708 0.01718 Eigenvalues --- 0.03196 0.03198 0.03198 0.03201 0.03569 Eigenvalues --- 0.04232 0.05398 0.05480 0.09121 0.09960 Eigenvalues --- 0.12653 0.13323 0.15898 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16155 0.21789 0.22000 Eigenvalues --- 0.22011 0.26170 0.28644 0.31457 0.35057 Eigenvalues --- 0.35304 0.35330 0.35423 0.36181 0.36366 Eigenvalues --- 0.36387 0.36649 0.36803 0.36806 0.40209 Eigenvalues --- 0.62903 0.63406 RFO step: Lambda=-5.37087266D-04 EMin= 2.32116863D-03 Quartic linear search produced a step of -0.42769. Iteration 1 RMS(Cart)= 0.10262506 RMS(Int)= 0.00281756 Iteration 2 RMS(Cart)= 0.00563734 RMS(Int)= 0.00013603 Iteration 3 RMS(Cart)= 0.00000898 RMS(Int)= 0.00013594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02194 0.00270 0.00378 0.00041 0.00419 2.02613 R2 2.02780 0.00039 0.00026 0.00035 0.00061 2.02841 R3 2.49137 -0.00352 -0.00181 -0.00132 -0.00313 2.48825 R4 2.03400 0.00056 0.00049 0.00039 0.00088 2.03488 R5 2.87961 -0.00948 -0.01206 -0.00527 -0.01733 2.86228 R6 2.05448 0.00069 -0.00124 0.00237 0.00113 2.05561 R7 2.04985 0.00135 0.00003 0.00214 0.00218 2.05203 R8 2.93021 -0.00438 0.00154 -0.01065 -0.00911 2.92110 R9 2.04791 0.00016 0.00155 -0.00130 0.00025 2.04816 R10 2.04858 0.00189 0.00057 0.00249 0.00306 2.05164 R11 2.85235 -0.00002 -0.00038 0.00033 -0.00004 2.85231 R12 2.03561 -0.00006 -0.00021 0.00011 -0.00010 2.03551 R13 2.48716 -0.00020 -0.00001 -0.00017 -0.00018 2.48698 R14 2.03062 0.00000 0.00007 -0.00007 0.00000 2.03062 R15 2.02841 -0.00006 0.00000 -0.00008 -0.00009 2.02832 A1 2.01880 0.00124 0.00478 0.00017 0.00495 2.02375 A2 2.15529 -0.00216 -0.01242 0.00335 -0.00907 2.14622 A3 2.10909 0.00092 0.00764 -0.00350 0.00413 2.11322 A4 2.05353 0.00592 0.01505 0.00323 0.01825 2.07179 A5 2.24150 -0.00772 -0.02697 0.00546 -0.02153 2.21998 A6 1.98815 0.00179 0.01187 -0.00869 0.00316 1.99131 A7 1.88599 0.00334 0.01418 -0.01231 0.00253 1.88852 A8 1.88976 0.00301 0.01265 -0.00609 0.00672 1.89649 A9 2.05302 -0.01229 -0.04678 0.00725 -0.03943 2.01359 A10 1.85511 -0.00168 0.01048 0.00318 0.01397 1.86907 A11 1.89228 0.00374 -0.00053 0.00486 0.00426 1.89654 A12 1.87834 0.00465 0.01343 0.00299 0.01624 1.89458 A13 1.91223 0.00052 -0.00903 0.00412 -0.00492 1.90731 A14 1.90245 0.00066 0.00312 0.00152 0.00470 1.90715 A15 1.94258 -0.00267 0.00038 -0.00604 -0.00563 1.93695 A16 1.88931 -0.00089 -0.00414 -0.00259 -0.00671 1.88260 A17 1.91667 0.00104 0.00109 -0.00019 0.00089 1.91756 A18 1.89972 0.00137 0.00839 0.00326 0.01170 1.91141 A19 2.01682 0.00002 -0.00039 0.00032 -0.00012 2.01670 A20 2.17912 -0.00025 -0.00031 -0.00034 -0.00070 2.17842 A21 2.08721 0.00023 0.00066 0.00012 0.00073 2.08794 A22 2.12639 0.00008 -0.00006 0.00033 0.00027 2.12666 A23 2.12659 -0.00011 0.00016 -0.00054 -0.00039 2.12620 A24 2.03020 0.00004 -0.00010 0.00022 0.00012 2.03033 D1 -3.13316 -0.00023 -0.00317 -0.00770 -0.01090 3.13912 D2 0.00907 -0.00013 0.00433 0.00129 0.00564 0.01471 D3 0.00270 0.00000 -0.00256 -0.00375 -0.00633 -0.00363 D4 -3.13825 0.00010 0.00494 0.00525 0.01021 -3.12804 D5 2.03148 -0.00062 -0.02969 -0.01751 -0.04684 1.98464 D6 -2.24925 0.00067 -0.00214 -0.02323 -0.02559 -2.27483 D7 -0.11666 0.00053 -0.00753 -0.01903 -0.02665 -0.14331 D8 -1.10950 -0.00052 -0.02247 -0.00880 -0.03094 -1.14044 D9 0.89296 0.00076 0.00509 -0.01452 -0.00969 0.88327 D10 3.02554 0.00063 -0.00031 -0.01032 -0.01076 3.01479 D11 -1.00387 -0.00018 -0.01065 -0.12353 -0.13436 -1.13823 D12 1.06060 -0.00056 -0.01903 -0.12338 -0.14258 0.91802 D13 -3.12707 -0.00009 -0.00623 -0.12211 -0.12852 3.02760 D14 3.13436 0.00122 0.00308 -0.11636 -0.11305 3.02131 D15 -1.08434 0.00084 -0.00530 -0.11620 -0.12128 -1.20562 D16 1.01117 0.00131 0.00751 -0.11494 -0.10721 0.90396 D17 1.13455 -0.00107 -0.01615 -0.12404 -0.14024 0.99431 D18 -3.08416 -0.00145 -0.02454 -0.12388 -0.14846 3.05056 D19 -0.98864 -0.00098 -0.01173 -0.12261 -0.13440 -1.12304 D20 -0.98997 -0.00053 -0.00104 0.01047 0.00945 -0.98052 D21 2.14335 -0.00037 0.01001 0.02450 0.03454 2.17788 D22 -3.11058 -0.00013 0.00935 0.00940 0.01874 -3.09184 D23 0.02274 0.00003 0.02039 0.02343 0.04382 0.06656 D24 1.10716 -0.00047 0.00869 0.01071 0.01939 1.12655 D25 -2.04270 -0.00031 0.01974 0.02475 0.04447 -1.99824 D26 0.00294 -0.00007 -0.00951 -0.00691 -0.01642 -0.01349 D27 -3.13635 -0.00032 -0.00864 -0.01139 -0.02003 3.12681 D28 3.13595 0.00009 0.00196 0.00765 0.00961 -3.13763 D29 -0.00334 -0.00016 0.00283 0.00317 0.00600 0.00266 Item Value Threshold Converged? Maximum Force 0.012295 0.000450 NO RMS Force 0.002639 0.000300 NO Maximum Displacement 0.316604 0.001800 NO RMS Displacement 0.103406 0.001200 NO Predicted change in Energy=-3.143318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.522963 0.019919 1.733080 2 1 0 2.676394 -0.610532 0.879519 3 1 0 3.403015 0.477399 2.143423 4 6 0 1.336046 0.234733 2.261139 5 1 0 1.261276 0.879283 3.120494 6 6 0 0.013286 -0.347731 1.808128 7 1 0 -0.353097 -1.008216 2.590939 8 1 0 -0.706152 0.459586 1.709133 9 6 0 0.056604 -1.133756 0.477819 10 1 0 0.302975 -0.455425 -0.330810 11 1 0 0.837723 -1.885885 0.531288 12 6 0 -1.268429 -1.801657 0.201388 13 1 0 -1.625785 -2.462136 0.973599 14 6 0 -1.975467 -1.642318 -0.897113 15 1 0 -1.651033 -0.995392 -1.691408 16 1 0 -2.907476 -2.152483 -1.049280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072182 0.000000 3 H 1.073388 1.819072 0.000000 4 C 1.316725 2.102351 2.084491 0.000000 5 H 2.062833 3.040407 2.388142 1.076813 0.000000 6 C 2.537573 2.832583 3.504786 1.514654 2.187544 7 H 3.172492 3.502131 4.063951 2.122944 2.539544 8 H 3.258997 3.643491 4.132091 2.127402 2.457409 9 C 2.998261 2.701560 4.070445 2.586496 3.533736 10 H 3.068215 2.668722 4.074585 2.874327 3.822471 11 H 2.813614 2.264620 3.842501 2.781678 3.811764 12 C 4.476480 4.176155 5.548692 3.895221 4.701918 13 H 4.893825 4.684660 5.941228 4.207530 4.910129 14 C 5.469627 5.085353 6.531932 4.946109 5.742486 15 H 5.493652 5.048209 6.512945 5.104751 5.928773 16 H 6.476922 6.105529 7.545325 5.887712 6.630016 6 7 8 9 10 6 C 0.000000 7 H 1.087782 0.000000 8 H 1.085887 1.748334 0.000000 9 C 1.545780 2.156129 2.153292 0.000000 10 H 2.161152 3.045099 2.452947 1.083842 0.000000 11 H 2.162392 2.535847 3.045013 1.085682 1.753678 12 C 2.517600 2.679055 2.775369 1.509377 2.136559 13 H 2.802446 2.519803 3.150110 2.200187 3.073839 14 C 3.598531 3.898805 3.580738 2.505671 2.630725 15 H 3.928890 4.474740 3.817518 2.764184 2.441503 16 H 4.466852 4.591884 4.390624 3.486489 3.701783 11 12 13 14 15 11 H 0.000000 12 C 2.133496 0.000000 13 H 2.568380 1.077147 0.000000 14 C 3.164442 1.316053 2.072183 0.000000 15 H 3.453587 2.092636 3.042078 1.074558 0.000000 16 H 4.073792 2.091345 2.414675 1.073342 1.824784 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 2.560459 -0.727394 0.048801 2 1 0 1.987150 -1.590809 0.323399 3 1 0 3.619822 -0.875761 -0.040073 4 6 0 2.018437 0.452133 -0.171863 5 1 0 2.659952 1.273746 -0.441933 6 6 0 0.552477 0.819515 -0.071029 7 1 0 0.433164 1.517943 0.754339 8 1 0 0.262487 1.343446 -0.976872 9 6 0 -0.414668 -0.367433 0.141618 10 1 0 -0.393293 -1.007573 -0.732726 11 1 0 -0.080649 -0.953903 0.992023 12 6 0 -1.822176 0.119547 0.386552 13 1 0 -1.940201 0.804306 1.209607 14 6 0 -2.876074 -0.246627 -0.311453 15 1 0 -2.799858 -0.930285 -1.136969 16 1 0 -3.859305 0.120443 -0.086551 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1036540 1.5148394 1.4203509 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8793701621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690375359 A.U. after 11 cycles Convg = 0.7401D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740243 0.000595490 -0.000215219 2 1 -0.000117952 0.000010352 -0.000400831 3 1 0.000063661 -0.000004100 -0.000017987 4 6 0.000061204 -0.000490474 0.000360264 5 1 0.000045070 0.000071148 0.000055017 6 6 0.001822881 -0.000909104 -0.001627856 7 1 -0.000652593 0.001032365 0.000698616 8 1 -0.000770260 -0.000675586 0.000622997 9 6 0.000032433 0.002589083 0.001389314 10 1 0.000926502 -0.000505580 -0.000372044 11 1 -0.000965648 -0.000898450 0.000491444 12 6 0.000844285 -0.001736665 -0.001455363 13 1 0.000094878 0.000108528 0.000004447 14 6 -0.000515519 0.000670299 0.000390608 15 1 -0.000002601 -0.000031107 -0.000009933 16 1 -0.000126098 0.000173801 0.000086527 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589083 RMS 0.000795656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001092700 RMS 0.000439216 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.22D-04 DEPred=-3.14D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 4.11D-01 DXNew= 5.0454D-01 1.2336D+00 Trust test= 1.34D+00 RLast= 4.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00628 0.00653 0.01716 0.01761 Eigenvalues --- 0.03195 0.03198 0.03198 0.03225 0.03817 Eigenvalues --- 0.04244 0.05420 0.05446 0.09071 0.09599 Eigenvalues --- 0.12652 0.13087 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16134 0.21988 0.22006 Eigenvalues --- 0.22169 0.25459 0.27684 0.31451 0.34150 Eigenvalues --- 0.35294 0.35326 0.35423 0.35798 0.36366 Eigenvalues --- 0.36372 0.36649 0.36802 0.36806 0.37229 Eigenvalues --- 0.62904 0.63075 RFO step: Lambda=-5.27501511D-04 EMin= 3.04961121D-03 Quartic linear search produced a step of -0.28273. Iteration 1 RMS(Cart)= 0.08400003 RMS(Int)= 0.00181613 Iteration 2 RMS(Cart)= 0.00399970 RMS(Int)= 0.00002146 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00002136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02613 0.00030 -0.00118 0.00220 0.00102 2.02715 R2 2.02841 0.00004 -0.00017 0.00034 0.00017 2.02858 R3 2.48825 -0.00056 0.00088 -0.00192 -0.00103 2.48722 R4 2.03488 0.00008 -0.00025 0.00052 0.00027 2.03515 R5 2.86228 -0.00060 0.00490 -0.00847 -0.00357 2.85871 R6 2.05561 0.00010 -0.00032 0.00079 0.00047 2.05608 R7 2.05203 -0.00005 -0.00062 0.00098 0.00036 2.05239 R8 2.92110 -0.00063 0.00258 -0.00585 -0.00327 2.91783 R9 2.04816 0.00017 -0.00007 0.00027 0.00020 2.04837 R10 2.05164 -0.00005 -0.00086 0.00137 0.00050 2.05214 R11 2.85231 0.00028 0.00001 0.00051 0.00052 2.85283 R12 2.03551 -0.00009 0.00003 -0.00018 -0.00015 2.03536 R13 2.48698 0.00005 0.00005 -0.00004 0.00001 2.48699 R14 2.03062 -0.00001 0.00000 -0.00002 -0.00002 2.03060 R15 2.02832 0.00001 0.00002 -0.00002 0.00000 2.02833 A1 2.02375 0.00005 -0.00140 0.00191 0.00051 2.02426 A2 2.14622 -0.00021 0.00256 -0.00337 -0.00081 2.14541 A3 2.11322 0.00015 -0.00117 0.00146 0.00029 2.11351 A4 2.07179 0.00042 -0.00516 0.00828 0.00309 2.07487 A5 2.21998 -0.00093 0.00609 -0.00981 -0.00375 2.21622 A6 1.99131 0.00052 -0.00089 0.00170 0.00078 1.99209 A7 1.88852 0.00040 -0.00072 0.00365 0.00299 1.89151 A8 1.89649 0.00024 -0.00190 0.00103 -0.00090 1.89559 A9 2.01359 -0.00109 0.01115 -0.01432 -0.00315 2.01044 A10 1.86907 -0.00088 -0.00395 -0.00591 -0.00982 1.85926 A11 1.89654 0.00082 -0.00120 0.00891 0.00779 1.90433 A12 1.89458 0.00049 -0.00459 0.00694 0.00236 1.89694 A13 1.90731 -0.00001 0.00139 0.00261 0.00400 1.91131 A14 1.90715 0.00005 -0.00133 0.00060 -0.00074 1.90642 A15 1.93695 0.00079 0.00159 -0.00108 0.00051 1.93745 A16 1.88260 0.00010 0.00190 -0.00165 0.00025 1.88285 A17 1.91756 -0.00019 -0.00025 0.00184 0.00159 1.91915 A18 1.91141 -0.00076 -0.00331 -0.00233 -0.00564 1.90578 A19 2.01670 -0.00023 0.00003 -0.00060 -0.00062 2.01608 A20 2.17842 0.00026 0.00020 0.00041 0.00056 2.17898 A21 2.08794 -0.00002 -0.00021 0.00043 0.00017 2.08811 A22 2.12666 0.00001 -0.00008 0.00018 0.00011 2.12677 A23 2.12620 0.00000 0.00011 -0.00020 -0.00009 2.12611 A24 2.03033 -0.00002 -0.00003 0.00002 -0.00002 2.03031 D1 3.13912 0.00042 0.00308 0.00843 0.01153 -3.13254 D2 0.01471 0.00003 -0.00160 -0.00403 -0.00565 0.00906 D3 -0.00363 0.00020 0.00179 0.00646 0.00827 0.00464 D4 -3.12804 -0.00020 -0.00289 -0.00600 -0.00890 -3.13694 D5 1.98464 0.00103 0.01324 0.05354 0.06676 2.05140 D6 -2.27483 0.00034 0.00723 0.04906 0.05629 -2.21855 D7 -0.14331 0.00040 0.00753 0.04895 0.05649 -0.08683 D8 -1.14044 0.00065 0.00875 0.04151 0.05026 -1.09018 D9 0.88327 -0.00004 0.00274 0.03703 0.03979 0.92305 D10 3.01479 0.00002 0.00304 0.03692 0.03998 3.05477 D11 -1.13823 0.00062 0.03799 0.06707 0.10503 -1.03320 D12 0.91802 0.00077 0.04031 0.06694 0.10723 1.02525 D13 3.02760 0.00035 0.03634 0.06374 0.10005 3.12766 D14 3.02131 0.00022 0.03196 0.06537 0.09733 3.11864 D15 -1.20562 0.00037 0.03429 0.06524 0.09952 -1.10610 D16 0.90396 -0.00005 0.03031 0.06204 0.09235 0.99631 D17 0.99431 0.00055 0.03965 0.06381 0.10349 1.09780 D18 3.05056 0.00070 0.04198 0.06368 0.10568 -3.12694 D19 -1.12304 0.00029 0.03800 0.06048 0.09851 -1.02454 D20 -0.98052 0.00001 -0.00267 -0.03441 -0.03708 -1.01760 D21 2.17788 -0.00053 -0.00976 -0.05098 -0.06075 2.11714 D22 -3.09184 -0.00036 -0.00530 -0.03819 -0.04350 -3.13534 D23 0.06656 -0.00090 -0.01239 -0.05477 -0.06716 -0.00060 D24 1.12655 0.00008 -0.00548 -0.03588 -0.04136 1.08518 D25 -1.99824 -0.00046 -0.01257 -0.05246 -0.06503 -2.06327 D26 -0.01349 0.00030 0.00464 0.00964 0.01428 0.00079 D27 3.12681 0.00048 0.00566 0.01032 0.01599 -3.14039 D28 -3.13763 -0.00026 -0.00272 -0.00756 -0.01028 3.13527 D29 0.00266 -0.00008 -0.00170 -0.00688 -0.00858 -0.00592 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.235382 0.001800 NO RMS Displacement 0.084518 0.001200 NO Predicted change in Energy=-4.163121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500764 0.079494 1.679431 2 1 0 2.648512 -0.532606 0.810966 3 1 0 3.375051 0.570001 2.063333 4 6 0 1.326272 0.236985 2.252220 5 1 0 1.250671 0.873912 3.117346 6 6 0 0.016285 -0.390594 1.829684 7 1 0 -0.334080 -1.029857 2.637399 8 1 0 -0.723785 0.395989 1.715012 9 6 0 0.072111 -1.211596 0.523192 10 1 0 0.398373 -0.574669 -0.290948 11 1 0 0.799392 -2.010444 0.633573 12 6 0 -1.276410 -1.809101 0.201433 13 1 0 -1.689481 -2.455900 0.957143 14 6 0 -1.952914 -1.586252 -0.905226 15 1 0 -1.577322 -0.943025 -1.679717 16 1 0 -2.910597 -2.036950 -1.083505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072720 0.000000 3 H 1.073478 1.819897 0.000000 4 C 1.316178 2.101858 2.084245 0.000000 5 H 2.064324 3.041652 2.390878 1.076956 0.000000 6 C 2.533021 2.826053 3.501235 1.512765 2.186495 7 H 3.191348 3.532559 4.080043 2.123681 2.523118 8 H 3.240240 3.612752 4.117289 2.125231 2.468488 9 C 2.983649 2.679866 4.056542 2.580861 3.531003 10 H 2.954720 2.505815 3.964028 2.826213 3.800166 11 H 2.890732 2.373756 3.916239 2.819319 3.833053 12 C 4.474184 4.172048 5.546430 3.894374 4.699707 13 H 4.950564 4.747484 6.002434 4.245423 4.939496 14 C 5.412062 5.022809 6.469079 4.903746 5.700566 15 H 5.381469 4.922359 6.389497 5.028262 5.857527 16 H 6.433971 6.062653 7.497210 5.852256 6.590632 6 7 8 9 10 6 C 0.000000 7 H 1.088033 0.000000 8 H 1.086079 1.742328 0.000000 9 C 1.544047 2.160530 2.153651 0.000000 10 H 2.162627 3.052687 2.495053 1.083950 0.000000 11 H 2.160521 2.502325 3.046391 1.085947 1.754139 12 C 2.516828 2.725645 2.731068 1.509652 2.138027 13 H 2.817171 2.587271 3.104867 2.199957 3.075044 14 C 3.575902 3.934513 3.507945 2.506287 2.632336 15 H 3.893670 4.493405 3.747755 2.765062 2.442896 16 H 4.445650 4.636573 4.305001 3.487009 3.703471 11 12 13 14 15 11 H 0.000000 12 C 2.129845 0.000000 13 H 2.549043 1.077068 0.000000 14 C 3.181671 1.316060 2.072222 0.000000 15 H 3.484174 2.092692 3.042105 1.074545 0.000000 16 H 4.088164 2.091303 2.414724 1.073345 1.824764 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 2.540268 -0.737506 0.023136 2 1 0 1.962254 -1.591225 0.319432 3 1 0 3.594918 -0.900820 -0.092601 4 6 0 2.007724 0.446169 -0.195121 5 1 0 2.648424 1.256862 -0.498623 6 6 0 0.548757 0.825136 -0.067612 7 1 0 0.457346 1.580811 0.709828 8 1 0 0.230405 1.294626 -0.993786 9 6 0 -0.408706 -0.344125 0.248890 10 1 0 -0.339873 -1.090495 -0.534143 11 1 0 -0.107057 -0.810899 1.181848 12 6 0 -1.832687 0.141225 0.374444 13 1 0 -2.001839 0.893323 1.126649 14 6 0 -2.838871 -0.281672 -0.360923 15 1 0 -2.709396 -1.026162 -1.124872 16 1 0 -3.834095 0.098614 -0.230615 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6786675 1.5327329 1.4370525 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1512742191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690822969 A.U. after 11 cycles Convg = 0.5544D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215641 0.000407961 -0.000368528 2 1 -0.000122632 -0.000196848 0.000170787 3 1 0.000042371 -0.000013094 -0.000130301 4 6 -0.000245139 0.000236068 0.000373690 5 1 0.000344352 -0.000419511 0.000269141 6 6 0.000387328 -0.000062909 -0.000636960 7 1 -0.000214446 0.000104466 -0.000070730 8 1 -0.000354336 -0.000067971 -0.000223924 9 6 -0.000224853 0.000310746 0.000494731 10 1 0.000061849 -0.000238171 -0.000089846 11 1 0.000191875 0.000018915 0.000484968 12 6 -0.000155056 -0.000013175 -0.000273397 13 1 0.000273980 -0.000381153 -0.000190117 14 6 -0.000234818 0.000387434 0.000244668 15 1 0.000089987 -0.000131667 -0.000067579 16 1 -0.000056103 0.000058908 0.000013395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636960 RMS 0.000260818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000629344 RMS 0.000205604 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.48D-04 DEPred=-4.16D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 3.57D-01 DXNew= 8.4853D-01 1.0699D+00 Trust test= 1.08D+00 RLast= 3.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00349 0.00422 0.00654 0.01715 0.01805 Eigenvalues --- 0.03195 0.03198 0.03201 0.03270 0.03850 Eigenvalues --- 0.04260 0.05404 0.05432 0.09133 0.09708 Eigenvalues --- 0.12731 0.13070 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16198 0.21962 0.21982 Eigenvalues --- 0.22170 0.24944 0.26956 0.31426 0.34858 Eigenvalues --- 0.35296 0.35352 0.35424 0.35838 0.36367 Eigenvalues --- 0.36382 0.36649 0.36801 0.36806 0.37928 Eigenvalues --- 0.62905 0.63421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.57696841D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26056 -0.26056 Iteration 1 RMS(Cart)= 0.03439764 RMS(Int)= 0.00036999 Iteration 2 RMS(Cart)= 0.00051900 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02715 -0.00004 0.00027 -0.00007 0.00019 2.02734 R2 2.02858 -0.00002 0.00004 -0.00004 0.00000 2.02858 R3 2.48722 0.00024 -0.00027 0.00041 0.00014 2.48735 R4 2.03515 -0.00006 0.00007 -0.00018 -0.00011 2.03504 R5 2.85871 0.00030 -0.00093 0.00076 -0.00017 2.85854 R6 2.05608 -0.00004 0.00012 -0.00004 0.00008 2.05617 R7 2.05239 0.00022 0.00009 0.00097 0.00106 2.05345 R8 2.91783 -0.00053 -0.00085 -0.00328 -0.00413 2.91369 R9 2.04837 -0.00005 0.00005 -0.00027 -0.00021 2.04815 R10 2.05214 0.00016 0.00013 0.00080 0.00093 2.05307 R11 2.85283 0.00016 0.00014 0.00072 0.00085 2.85368 R12 2.03536 -0.00001 -0.00004 -0.00003 -0.00007 2.03529 R13 2.48699 0.00000 0.00000 -0.00002 -0.00002 2.48698 R14 2.03060 0.00000 -0.00001 0.00000 0.00000 2.03059 R15 2.02833 0.00002 0.00000 0.00008 0.00008 2.02841 A1 2.02426 0.00003 0.00013 0.00032 0.00045 2.02471 A2 2.14541 -0.00030 -0.00021 -0.00255 -0.00277 2.14264 A3 2.11351 0.00028 0.00008 0.00225 0.00232 2.11583 A4 2.07487 0.00007 0.00080 0.00029 0.00108 2.07596 A5 2.21622 -0.00063 -0.00098 -0.00397 -0.00495 2.21127 A6 1.99209 0.00056 0.00020 0.00368 0.00387 1.99595 A7 1.89151 0.00022 0.00078 0.00082 0.00160 1.89311 A8 1.89559 0.00034 -0.00023 0.00469 0.00446 1.90004 A9 2.01044 -0.00038 -0.00082 -0.00235 -0.00317 2.00728 A10 1.85926 -0.00011 -0.00256 -0.00117 -0.00373 1.85553 A11 1.90433 -0.00004 0.00203 -0.00216 -0.00013 1.90420 A12 1.89694 -0.00001 0.00061 0.00023 0.00085 1.89779 A13 1.91131 0.00000 0.00104 0.00002 0.00106 1.91238 A14 1.90642 -0.00033 -0.00019 -0.00325 -0.00345 1.90297 A15 1.93745 0.00025 0.00013 0.00129 0.00142 1.93887 A16 1.88285 0.00006 0.00007 -0.00015 -0.00008 1.88277 A17 1.91915 -0.00016 0.00041 -0.00105 -0.00064 1.91851 A18 1.90578 0.00016 -0.00147 0.00309 0.00162 1.90740 A19 2.01608 -0.00007 -0.00016 -0.00054 -0.00073 2.01535 A20 2.17898 0.00003 0.00014 0.00012 0.00024 2.17922 A21 2.08811 0.00004 0.00004 0.00043 0.00045 2.08855 A22 2.12677 -0.00003 0.00003 -0.00025 -0.00023 2.12654 A23 2.12611 0.00003 -0.00002 0.00026 0.00024 2.12635 A24 2.03031 0.00000 -0.00001 -0.00001 -0.00001 2.03029 D1 -3.13254 -0.00023 0.00300 -0.01166 -0.00866 -3.14119 D2 0.00906 -0.00017 -0.00147 -0.00572 -0.00719 0.00187 D3 0.00464 -0.00008 0.00216 -0.00508 -0.00292 0.00172 D4 -3.13694 -0.00002 -0.00232 0.00087 -0.00145 -3.13839 D5 2.05140 0.00007 0.01739 0.03485 0.05224 2.10364 D6 -2.21855 0.00023 0.01467 0.03638 0.05105 -2.16750 D7 -0.08683 0.00022 0.01472 0.03865 0.05337 -0.03346 D8 -1.09018 0.00013 0.01309 0.04055 0.05365 -1.03654 D9 0.92305 0.00029 0.01037 0.04209 0.05246 0.97551 D10 3.05477 0.00028 0.01042 0.04436 0.05478 3.10955 D11 -1.03320 -0.00002 0.02737 -0.01629 0.01108 -1.02211 D12 1.02525 -0.00014 0.02794 -0.01836 0.00958 1.03483 D13 3.12766 0.00001 0.02607 -0.01582 0.01025 3.13790 D14 3.11864 -0.00001 0.02536 -0.01405 0.01131 3.12995 D15 -1.10610 -0.00012 0.02593 -0.01612 0.00981 -1.09629 D16 0.99631 0.00002 0.02406 -0.01359 0.01047 1.00678 D17 1.09780 0.00015 0.02696 -0.01162 0.01535 1.11314 D18 -3.12694 0.00004 0.02754 -0.01369 0.01384 -3.11310 D19 -1.02454 0.00018 0.02567 -0.01116 0.01451 -1.01003 D20 -1.01760 -0.00017 -0.00966 -0.04739 -0.05706 -1.07466 D21 2.11714 -0.00018 -0.01583 -0.04662 -0.06245 2.05469 D22 -3.13534 -0.00023 -0.01133 -0.04757 -0.05890 3.08894 D23 -0.00060 -0.00024 -0.01750 -0.04679 -0.06429 -0.06489 D24 1.08518 -0.00031 -0.01078 -0.04862 -0.05940 1.02579 D25 -2.06327 -0.00032 -0.01694 -0.04784 -0.06478 -2.12805 D26 0.00079 0.00015 0.00372 0.00588 0.00960 0.01040 D27 -3.14039 0.00007 0.00417 0.00206 0.00623 -3.13416 D28 3.13527 0.00014 -0.00268 0.00668 0.00400 3.13927 D29 -0.00592 0.00006 -0.00224 0.00286 0.00063 -0.00529 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.099650 0.001800 NO RMS Displacement 0.034370 0.001200 NO Predicted change in Energy=-8.871957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.488258 0.096887 1.659231 2 1 0 2.625315 -0.500803 0.778931 3 1 0 3.366732 0.582234 2.040126 4 6 0 1.320703 0.236670 2.250663 5 1 0 1.253148 0.852262 3.131682 6 6 0 0.011195 -0.389810 1.825350 7 1 0 -0.355697 -1.009075 2.641322 8 1 0 -0.725120 0.396768 1.684203 9 6 0 0.081743 -1.238568 0.540061 10 1 0 0.435400 -0.625592 -0.280847 11 1 0 0.795743 -2.044275 0.686305 12 6 0 -1.268276 -1.823975 0.200709 13 1 0 -1.681844 -2.492063 0.937333 14 6 0 -1.947250 -1.562842 -0.896011 15 1 0 -1.569023 -0.900237 -1.652676 16 1 0 -2.908184 -2.002194 -1.085048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072822 0.000000 3 H 1.073480 1.820242 0.000000 4 C 1.316251 2.100446 2.085660 0.000000 5 H 2.064994 3.041227 2.394086 1.076899 0.000000 6 C 2.529884 2.817966 3.500090 1.512673 2.188994 7 H 3.205579 3.551517 4.092698 2.124808 2.508667 8 H 3.227437 3.584768 4.111488 2.128826 2.493234 9 C 2.971077 2.659157 4.044338 2.576336 3.529910 10 H 2.915494 2.436068 3.929182 2.817055 3.807639 11 H 2.897546 2.395458 3.916806 2.815228 3.818248 12 C 4.464140 4.152731 5.536840 3.892477 4.702172 13 H 4.961205 4.747823 6.012950 4.264517 4.961235 14 C 5.381235 4.984145 6.438995 4.880503 5.683096 15 H 5.331465 4.864641 6.340047 4.987898 5.824602 16 H 6.407715 6.028947 7.471316 5.832921 6.576125 6 7 8 9 10 6 C 0.000000 7 H 1.088077 0.000000 8 H 1.086640 1.740387 0.000000 9 C 1.541861 2.158546 2.152769 0.000000 10 H 2.161390 3.051552 2.500690 1.083836 0.000000 11 H 2.156431 2.493902 3.044260 1.086438 1.754392 12 C 2.516611 2.730102 2.725339 1.510103 2.137880 13 H 2.841553 2.619446 3.133446 2.199844 3.074150 14 C 3.552086 3.918217 3.462828 2.506844 2.633227 15 H 3.854126 4.463455 3.678200 2.765428 2.444393 16 H 4.426395 4.624642 4.264920 3.487659 3.704231 11 12 13 14 15 11 H 0.000000 12 C 2.131786 0.000000 13 H 2.530210 1.077030 0.000000 14 C 3.203047 1.316051 2.072448 0.000000 15 H 3.517353 2.092553 3.042168 1.074543 0.000000 16 H 4.105915 2.091467 2.415348 1.073388 1.824791 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 2.528078 -0.739384 0.008904 2 1 0 1.941888 -1.592883 0.289734 3 1 0 3.582879 -0.907455 -0.098363 4 6 0 2.002429 0.450083 -0.194513 5 1 0 2.648797 1.264467 -0.475047 6 6 0 0.541923 0.825367 -0.075089 7 1 0 0.446888 1.605194 0.677738 8 1 0 0.214334 1.265175 -1.013195 9 6 0 -0.403170 -0.339184 0.282620 10 1 0 -0.323211 -1.115712 -0.469252 11 1 0 -0.097331 -0.764036 1.234624 12 6 0 -1.833782 0.133558 0.383994 13 1 0 -2.024575 0.872855 1.143620 14 6 0 -2.819264 -0.281321 -0.383268 15 1 0 -2.667904 -1.015686 -1.152970 16 1 0 -3.819047 0.093359 -0.272771 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5135455 1.5431185 1.4489657 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3685549031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690930513 A.U. after 10 cycles Convg = 0.5548D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373368 -0.000036083 -0.000104354 2 1 0.000110054 0.000167285 0.000133338 3 1 -0.000074802 0.000043128 -0.000063766 4 6 -0.000090374 0.000044127 0.000377133 5 1 0.000077284 -0.000107134 -0.000026365 6 6 -0.000594415 0.000300992 0.000576415 7 1 0.000077643 0.000009228 -0.000072813 8 1 0.000261296 0.000117149 -0.000261154 9 6 -0.000087132 -0.000789678 -0.000705755 10 1 -0.000165739 -0.000107428 -0.000152719 11 1 -0.000033581 0.000260674 0.000056179 12 6 0.000009084 0.000148580 0.000295440 13 1 0.000083261 -0.000193973 -0.000118730 14 6 0.000043435 0.000080313 0.000053031 15 1 0.000027137 0.000005527 -0.000016268 16 1 -0.000016519 0.000057291 0.000030388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789678 RMS 0.000240567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000832956 RMS 0.000216259 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.08D-04 DEPred=-8.87D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 2.03D-01 DXNew= 1.4270D+00 6.0754D-01 Trust test= 1.21D+00 RLast= 2.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00233 0.00400 0.00661 0.01723 0.01801 Eigenvalues --- 0.03185 0.03200 0.03203 0.03286 0.03857 Eigenvalues --- 0.04265 0.05431 0.05447 0.09138 0.09777 Eigenvalues --- 0.12690 0.13053 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16129 0.16297 0.21969 0.21998 Eigenvalues --- 0.23222 0.24383 0.29277 0.31598 0.34778 Eigenvalues --- 0.35310 0.35344 0.35418 0.36174 0.36368 Eigenvalues --- 0.36402 0.36649 0.36800 0.36807 0.39621 Eigenvalues --- 0.62908 0.63707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.74717671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35824 -0.44910 0.09086 Iteration 1 RMS(Cart)= 0.02339782 RMS(Int)= 0.00022109 Iteration 2 RMS(Cart)= 0.00043064 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02734 -0.00019 -0.00002 -0.00025 -0.00027 2.02707 R2 2.02858 -0.00006 -0.00001 -0.00014 -0.00015 2.02843 R3 2.48735 0.00036 0.00014 0.00022 0.00037 2.48772 R4 2.03504 -0.00009 -0.00006 -0.00016 -0.00023 2.03482 R5 2.85854 0.00048 0.00026 0.00024 0.00051 2.85904 R6 2.05617 -0.00009 -0.00001 -0.00001 -0.00002 2.05614 R7 2.05345 -0.00006 0.00035 -0.00014 0.00021 2.05366 R8 2.91369 0.00076 -0.00118 0.00231 0.00113 2.91482 R9 2.04815 0.00000 -0.00010 0.00008 -0.00002 2.04813 R10 2.05307 -0.00021 0.00029 -0.00060 -0.00032 2.05276 R11 2.85368 -0.00022 0.00026 -0.00079 -0.00054 2.85315 R12 2.03529 0.00001 -0.00001 -0.00003 -0.00004 2.03525 R13 2.48698 -0.00006 -0.00001 -0.00011 -0.00012 2.48686 R14 2.03059 0.00002 0.00000 0.00007 0.00007 2.03067 R15 2.02841 -0.00001 0.00003 -0.00006 -0.00003 2.02837 A1 2.02471 -0.00009 0.00012 -0.00049 -0.00038 2.02433 A2 2.14264 0.00020 -0.00092 0.00163 0.00071 2.14335 A3 2.11583 -0.00011 0.00081 -0.00113 -0.00033 2.11550 A4 2.07596 -0.00035 0.00011 -0.00078 -0.00068 2.07528 A5 2.21127 0.00059 -0.00143 0.00260 0.00116 2.21243 A6 1.99595 -0.00024 0.00131 -0.00180 -0.00049 1.99546 A7 1.89311 -0.00029 0.00030 -0.00168 -0.00138 1.89173 A8 1.90004 -0.00028 0.00168 -0.00302 -0.00134 1.89870 A9 2.00728 0.00083 -0.00085 0.00337 0.00252 2.00979 A10 1.85553 0.00024 -0.00044 0.00020 -0.00024 1.85529 A11 1.90420 -0.00026 -0.00075 0.00146 0.00071 1.90491 A12 1.89779 -0.00028 0.00009 -0.00055 -0.00046 1.89733 A13 1.91238 0.00019 0.00002 0.00217 0.00219 1.91456 A14 1.90297 0.00005 -0.00117 0.00132 0.00015 1.90312 A15 1.93887 -0.00034 0.00046 -0.00227 -0.00181 1.93706 A16 1.88277 -0.00004 -0.00005 0.00010 0.00004 1.88281 A17 1.91851 -0.00002 -0.00037 -0.00105 -0.00142 1.91709 A18 1.90740 0.00018 0.00109 -0.00018 0.00091 1.90831 A19 2.01535 0.00014 -0.00021 0.00064 0.00044 2.01579 A20 2.17922 -0.00022 0.00004 -0.00110 -0.00106 2.17816 A21 2.08855 0.00008 0.00014 0.00041 0.00056 2.08912 A22 2.12654 -0.00002 -0.00009 -0.00007 -0.00017 2.12637 A23 2.12635 0.00001 0.00009 0.00001 0.00011 2.12645 A24 2.03029 0.00001 0.00000 0.00007 0.00006 2.03036 D1 -3.14119 0.00004 -0.00415 0.00777 0.00362 -3.13758 D2 0.00187 0.00002 -0.00206 0.00026 -0.00180 0.00007 D3 0.00172 -0.00006 -0.00180 0.00117 -0.00063 0.00110 D4 -3.13839 -0.00009 0.00029 -0.00634 -0.00605 3.13874 D5 2.10364 0.00009 0.01265 0.02421 0.03686 2.14050 D6 -2.16750 0.00007 0.01317 0.02195 0.03512 -2.13238 D7 -0.03346 0.00007 0.01399 0.02126 0.03525 0.00179 D8 -1.03654 0.00006 0.01465 0.01700 0.03165 -1.00489 D9 0.97551 0.00004 0.01518 0.01474 0.02992 1.00543 D10 3.10955 0.00004 0.01599 0.01405 0.03004 3.13959 D11 -1.02211 -0.00014 -0.00557 -0.01609 -0.02166 -1.04377 D12 1.03483 -0.00006 -0.00631 -0.01394 -0.02025 1.01458 D13 3.13790 -0.00002 -0.00542 -0.01474 -0.02016 3.11775 D14 3.12995 -0.00015 -0.00479 -0.01737 -0.02216 3.10779 D15 -1.09629 -0.00006 -0.00553 -0.01523 -0.02076 -1.11704 D16 1.00678 -0.00002 -0.00464 -0.01602 -0.02066 0.98612 D17 1.11314 -0.00014 -0.00390 -0.01810 -0.02201 1.09113 D18 -3.11310 -0.00005 -0.00464 -0.01596 -0.02060 -3.13370 D19 -1.01003 -0.00001 -0.00375 -0.01675 -0.02051 -1.03053 D20 -1.07466 -0.00010 -0.01707 -0.02294 -0.04001 -1.11467 D21 2.05469 -0.00009 -0.01685 -0.02740 -0.04425 2.01044 D22 3.08894 -0.00010 -0.01715 -0.02347 -0.04062 3.04833 D23 -0.06489 -0.00008 -0.01693 -0.02793 -0.04486 -0.10975 D24 1.02579 -0.00014 -0.01752 -0.02285 -0.04037 0.98541 D25 -2.12805 -0.00013 -0.01730 -0.02731 -0.04461 -2.17266 D26 0.01040 0.00000 0.00214 0.00197 0.00411 0.01451 D27 -3.13416 0.00005 0.00078 0.00522 0.00600 -3.12817 D28 3.13927 0.00002 0.00237 -0.00266 -0.00029 3.13898 D29 -0.00529 0.00007 0.00100 0.00059 0.00159 -0.00370 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.073688 0.001800 NO RMS Displacement 0.023525 0.001200 NO Predicted change in Energy=-2.898647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.489777 0.099107 1.664802 2 1 0 2.630797 -0.483924 0.775519 3 1 0 3.366406 0.578978 2.056500 4 6 0 1.319227 0.232085 2.252305 5 1 0 1.248547 0.835898 3.141050 6 6 0 0.008995 -0.381375 1.809645 7 1 0 -0.381744 -0.983411 2.627424 8 1 0 -0.712316 0.414678 1.645209 9 6 0 0.088045 -1.248213 0.536258 10 1 0 0.444197 -0.647821 -0.292816 11 1 0 0.802026 -2.050811 0.697670 12 6 0 -1.260139 -1.838590 0.199489 13 1 0 -1.659695 -2.526111 0.925860 14 6 0 -1.954810 -1.556079 -0.881918 15 1 0 -1.590271 -0.873449 -1.627474 16 1 0 -2.916199 -1.995576 -1.068188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072677 0.000000 3 H 1.073398 1.819834 0.000000 4 C 1.316446 2.100900 2.085574 0.000000 5 H 2.064661 3.041099 2.393238 1.076780 0.000000 6 C 2.531032 2.820245 3.500775 1.512941 2.188809 7 H 3.216227 3.571336 4.100688 2.124016 2.496306 8 H 3.217664 3.569348 4.102698 2.128161 2.501989 9 C 2.976104 2.665890 4.049372 2.579129 3.532029 10 H 2.928235 2.439143 3.945076 2.831528 3.826204 11 H 2.899308 2.409480 3.916408 2.809982 3.808225 12 C 4.468073 4.160085 5.540581 3.892926 4.700975 13 H 4.965473 4.754099 6.015116 4.270958 4.966694 14 C 5.383287 4.992435 6.442679 4.872392 5.671625 15 H 5.332141 4.872732 6.344277 4.973939 5.806856 16 H 6.409485 6.037674 7.474164 5.824687 6.563539 6 7 8 9 10 6 C 0.000000 7 H 1.088065 0.000000 8 H 1.086751 1.740309 0.000000 9 C 1.542457 2.159582 2.153035 0.000000 10 H 2.163501 3.053293 2.494468 1.083826 0.000000 11 H 2.156943 2.502919 3.044618 1.086271 1.754276 12 C 2.515308 2.719885 2.732660 1.509820 2.136599 13 H 2.857533 2.628385 3.172260 2.199866 3.072378 14 C 3.532842 3.888183 3.437157 2.505846 2.631960 15 H 3.822770 4.424566 3.624987 2.763861 2.443620 16 H 4.409572 4.594071 4.246051 3.486873 3.702690 11 12 13 14 15 11 H 0.000000 12 C 2.132076 0.000000 13 H 2.517549 1.077008 0.000000 14 C 3.215589 1.315988 2.072708 0.000000 15 H 3.537734 2.092434 3.042306 1.074582 0.000000 16 H 4.116613 2.091455 2.415884 1.073370 1.824845 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 2.534479 -0.730322 -0.000633 2 1 0 1.953841 -1.596024 0.252458 3 1 0 3.591743 -0.886094 -0.101196 4 6 0 1.999674 0.458565 -0.183830 5 1 0 2.641673 1.284200 -0.439991 6 6 0 0.533878 0.818127 -0.078244 7 1 0 0.426328 1.605722 0.664732 8 1 0 0.209056 1.244288 -1.023709 9 6 0 -0.403552 -0.351598 0.285266 10 1 0 -0.328832 -1.127263 -0.468020 11 1 0 -0.088423 -0.776632 1.233963 12 6 0 -1.834344 0.117093 0.398043 13 1 0 -2.029270 0.826106 1.184968 14 6 0 -2.814224 -0.264453 -0.393210 15 1 0 -2.657812 -0.967913 -1.190333 16 1 0 -3.813773 0.109141 -0.277224 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5366087 1.5423958 1.4514668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3755391443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690965912 A.U. after 10 cycles Convg = 0.6123D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021403 0.000161077 -0.000077308 2 1 0.000033557 -0.000066239 0.000090896 3 1 0.000013757 -0.000040053 0.000050988 4 6 0.000118759 0.000116346 -0.000230437 5 1 0.000025675 -0.000083255 0.000077944 6 6 -0.000411542 0.000311415 0.000806665 7 1 0.000065885 -0.000121798 -0.000266430 8 1 0.000142052 -0.000025511 -0.000226227 9 6 0.000144930 -0.000775785 -0.000563080 10 1 -0.000010780 0.000125426 0.000063801 11 1 0.000018655 0.000265444 0.000078812 12 6 -0.000160344 0.000198374 0.000344897 13 1 0.000026039 -0.000083820 -0.000104435 14 6 -0.000082331 0.000079847 0.000027943 15 1 0.000037913 -0.000036535 -0.000033248 16 1 0.000016373 -0.000024932 -0.000040779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806665 RMS 0.000227487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000327771 RMS 0.000103806 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.54D-05 DEPred=-2.90D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.4270D+00 4.4067D-01 Trust test= 1.22D+00 RLast= 1.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00195 0.00378 0.00656 0.01723 0.01832 Eigenvalues --- 0.03188 0.03202 0.03213 0.03390 0.03851 Eigenvalues --- 0.04280 0.05424 0.05503 0.09301 0.10157 Eigenvalues --- 0.12666 0.13114 0.15994 0.16000 0.16000 Eigenvalues --- 0.16007 0.16112 0.16349 0.22001 0.22008 Eigenvalues --- 0.22983 0.25306 0.28120 0.31553 0.34844 Eigenvalues --- 0.35322 0.35356 0.35414 0.36057 0.36373 Eigenvalues --- 0.36387 0.36649 0.36803 0.36808 0.38164 Eigenvalues --- 0.62926 0.63470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.05014334D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09701 0.01485 -0.18919 0.07732 Iteration 1 RMS(Cart)= 0.00647506 RMS(Int)= 0.00001683 Iteration 2 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02707 -0.00003 -0.00008 -0.00001 -0.00009 2.02697 R2 2.02843 0.00001 -0.00003 0.00004 0.00002 2.02844 R3 2.48772 0.00003 0.00013 -0.00007 0.00006 2.48778 R4 2.03482 0.00002 -0.00005 0.00008 0.00002 2.03484 R5 2.85904 0.00019 0.00031 0.00028 0.00058 2.85963 R6 2.05614 -0.00016 -0.00003 -0.00045 -0.00048 2.05566 R7 2.05366 -0.00008 0.00011 -0.00035 -0.00024 2.05342 R8 2.91482 0.00033 -0.00010 0.00163 0.00153 2.91635 R9 2.04813 0.00002 -0.00004 0.00013 0.00009 2.04822 R10 2.05276 -0.00017 0.00003 -0.00063 -0.00059 2.05216 R11 2.85315 0.00005 0.00000 0.00008 0.00008 2.85323 R12 2.03525 -0.00003 0.00000 -0.00009 -0.00009 2.03516 R13 2.48686 0.00006 -0.00001 0.00009 0.00008 2.48694 R14 2.03067 0.00001 0.00001 0.00004 0.00005 2.03071 R15 2.02837 0.00000 0.00001 0.00000 0.00000 2.02838 A1 2.02433 0.00000 -0.00003 -0.00001 -0.00004 2.02430 A2 2.14335 0.00003 -0.00018 0.00046 0.00028 2.14362 A3 2.11550 -0.00003 0.00021 -0.00044 -0.00024 2.11526 A4 2.07528 -0.00011 -0.00018 -0.00033 -0.00051 2.07477 A5 2.21243 0.00022 -0.00015 0.00115 0.00100 2.21343 A6 1.99546 -0.00010 0.00033 -0.00081 -0.00048 1.99498 A7 1.89173 0.00009 -0.00019 0.00143 0.00125 1.89297 A8 1.89870 0.00000 0.00044 -0.00063 -0.00019 1.89851 A9 2.00979 0.00012 0.00013 0.00015 0.00028 2.01007 A10 1.85529 0.00015 0.00032 0.00138 0.00169 1.85698 A11 1.90491 -0.00021 -0.00055 -0.00083 -0.00138 1.90353 A12 1.89733 -0.00014 -0.00013 -0.00137 -0.00150 1.89583 A13 1.91456 -0.00004 0.00002 -0.00110 -0.00108 1.91348 A14 1.90312 -0.00003 -0.00031 -0.00001 -0.00033 1.90279 A15 1.93706 -0.00028 -0.00006 -0.00166 -0.00172 1.93534 A16 1.88281 -0.00001 -0.00002 0.00053 0.00051 1.88332 A17 1.91709 0.00013 -0.00033 0.00075 0.00042 1.91751 A18 1.90831 0.00023 0.00071 0.00156 0.00227 1.91058 A19 2.01579 0.00009 0.00001 0.00056 0.00058 2.01637 A20 2.17816 -0.00008 -0.00012 -0.00041 -0.00052 2.17764 A21 2.08912 -0.00001 0.00009 -0.00014 -0.00003 2.08908 A22 2.12637 -0.00003 -0.00005 -0.00014 -0.00019 2.12618 A23 2.12645 0.00003 0.00004 0.00020 0.00024 2.12670 A24 2.03036 -0.00001 0.00001 -0.00006 -0.00005 2.03030 D1 -3.13758 -0.00013 -0.00151 -0.00230 -0.00381 -3.14139 D2 0.00007 -0.00006 -0.00054 -0.00073 -0.00127 -0.00120 D3 0.00110 0.00002 -0.00103 0.00112 0.00009 0.00119 D4 3.13874 0.00009 -0.00006 0.00269 0.00263 3.14138 D5 2.14050 -0.00015 0.00426 -0.00024 0.00401 2.14451 D6 -2.13238 0.00008 0.00477 0.00181 0.00658 -2.12580 D7 0.00179 -0.00003 0.00502 -0.00036 0.00467 0.00646 D8 -1.00489 -0.00008 0.00519 0.00127 0.00646 -0.99843 D9 1.00543 0.00014 0.00569 0.00333 0.00902 1.01445 D10 3.13959 0.00004 0.00595 0.00116 0.00711 -3.13648 D11 -1.04377 0.00000 -0.00898 0.00298 -0.00601 -1.04978 D12 1.01458 -0.00004 -0.00918 0.00297 -0.00621 1.00837 D13 3.11775 0.00004 -0.00855 0.00386 -0.00469 3.11306 D14 3.10779 -0.00004 -0.00841 0.00164 -0.00677 3.10102 D15 -1.11704 -0.00009 -0.00861 0.00164 -0.00697 -1.12402 D16 0.98612 0.00000 -0.00797 0.00253 -0.00545 0.98067 D17 1.09113 -0.00002 -0.00842 0.00121 -0.00721 1.08392 D18 -3.13370 -0.00007 -0.00862 0.00120 -0.00742 -3.14112 D19 -1.03053 0.00002 -0.00798 0.00209 -0.00589 -1.03643 D20 -1.11467 -0.00008 -0.00740 -0.00511 -0.01251 -1.12718 D21 2.01044 -0.00002 -0.00658 -0.00392 -0.01050 1.99994 D22 3.04833 0.00007 -0.00717 -0.00314 -0.01030 3.03802 D23 -0.10975 0.00013 -0.00635 -0.00194 -0.00829 -0.11804 D24 0.98541 -0.00014 -0.00736 -0.00516 -0.01253 0.97288 D25 -2.17266 -0.00008 -0.00655 -0.00397 -0.01052 -2.18318 D26 0.01451 0.00002 0.00037 0.00045 0.00081 0.01533 D27 -3.12817 -0.00007 0.00004 -0.00170 -0.00166 -3.12982 D28 3.13898 0.00008 0.00121 0.00169 0.00291 -3.14130 D29 -0.00370 -0.00001 0.00089 -0.00045 0.00044 -0.00326 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.021449 0.001800 NO RMS Displacement 0.006480 0.001200 NO Predicted change in Energy=-4.447017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.490856 0.099528 1.667045 2 1 0 2.634487 -0.483258 0.778077 3 1 0 3.367036 0.576382 2.063430 4 6 0 1.318702 0.232594 2.251386 5 1 0 1.246911 0.833461 3.142054 6 6 0 0.008321 -0.378785 1.805248 7 1 0 -0.387892 -0.978125 2.622032 8 1 0 -0.709399 0.418870 1.633859 9 6 0 0.089689 -1.250062 0.534059 10 1 0 0.444929 -0.650662 -0.296183 11 1 0 0.805331 -2.050129 0.698533 12 6 0 -1.258586 -1.841757 0.199785 13 1 0 -1.652896 -2.535977 0.922570 14 6 0 -1.958229 -1.554212 -0.877133 15 1 0 -1.597650 -0.866814 -1.620267 16 1 0 -2.918767 -1.995668 -1.063161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072629 0.000000 3 H 1.073406 1.819779 0.000000 4 C 1.316476 2.101042 2.085471 0.000000 5 H 2.064391 3.040970 2.392582 1.076793 0.000000 6 C 2.531969 2.821833 3.501424 1.513249 2.188766 7 H 3.218777 3.574890 4.102195 2.125013 2.494964 8 H 3.216320 3.567600 4.102031 2.128199 2.504733 9 C 2.978364 2.668994 4.051651 2.580301 3.532969 10 H 2.933064 2.444632 3.951217 2.834383 3.829787 11 H 2.898281 2.409818 3.914567 2.808154 3.805375 12 C 4.469872 4.163647 5.542287 3.892867 4.700133 13 H 4.966972 4.755648 6.015651 4.273305 4.968712 14 C 5.385356 4.997970 6.445524 4.870173 5.668136 15 H 5.334428 4.879565 6.348270 4.970262 5.801910 16 H 6.411544 6.042862 7.476786 5.823016 6.560540 6 7 8 9 10 6 C 0.000000 7 H 1.087809 0.000000 8 H 1.086624 1.741106 0.000000 9 C 1.543265 2.159089 2.152542 0.000000 10 H 2.163459 3.052344 2.490268 1.083871 0.000000 11 H 2.157182 2.504560 3.043879 1.085957 1.754382 12 C 2.514528 2.715005 2.732876 1.509863 2.136972 13 H 2.862209 2.629698 3.182333 2.200255 3.072562 14 C 3.527622 3.878401 3.428952 2.505581 2.632313 15 H 3.814639 4.412823 3.609890 2.763171 2.443777 16 H 4.405670 4.584908 4.240899 3.486811 3.702938 11 12 13 14 15 11 H 0.000000 12 C 2.133523 0.000000 13 H 2.515775 1.076959 0.000000 14 C 3.219615 1.316030 2.072684 0.000000 15 H 3.542793 2.092383 3.042232 1.074608 0.000000 16 H 4.120126 2.091632 2.416090 1.073370 1.824837 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 2.537265 -0.727031 -0.003644 2 1 0 1.959564 -1.595936 0.244946 3 1 0 3.595585 -0.877876 -0.100624 4 6 0 1.998661 0.460943 -0.181778 5 1 0 2.639008 1.290273 -0.430073 6 6 0 0.531442 0.816367 -0.077548 7 1 0 0.419476 1.602633 0.665809 8 1 0 0.206163 1.240218 -1.023748 9 6 0 -0.403882 -0.356546 0.284542 10 1 0 -0.330079 -1.128397 -0.472806 11 1 0 -0.084706 -0.784892 1.230031 12 6 0 -1.834376 0.112098 0.401788 13 1 0 -2.030486 0.809498 1.198665 14 6 0 -2.813316 -0.258521 -0.395866 15 1 0 -2.656098 -0.952326 -1.201284 16 1 0 -3.813186 0.112945 -0.275880 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490180 1.5417298 1.4518041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3631623995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970138 A.U. after 9 cycles Convg = 0.6798D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033477 -0.000088153 0.000069317 2 1 -0.000018293 0.000011716 -0.000037247 3 1 -0.000008863 0.000049555 -0.000022526 4 6 0.000020538 -0.000115034 -0.000004026 5 1 -0.000011213 0.000046836 0.000002586 6 6 -0.000054817 0.000193532 0.000218795 7 1 0.000067245 0.000007111 -0.000036936 8 1 0.000002859 -0.000025472 -0.000042245 9 6 0.000027857 -0.000098173 -0.000200787 10 1 -0.000009888 0.000022438 0.000024725 11 1 -0.000022873 0.000025895 0.000020503 12 6 0.000060125 -0.000069899 0.000015356 13 1 -0.000008177 0.000024078 0.000000462 14 6 0.000016739 -0.000034373 -0.000035873 15 1 -0.000004601 0.000008489 0.000005650 16 1 -0.000023161 0.000041455 0.000022246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218795 RMS 0.000064528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000168788 RMS 0.000035165 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 DE= -4.23D-06 DEPred=-4.45D-06 R= 9.50D-01 SS= 1.41D+00 RLast= 3.72D-02 DXNew= 1.4270D+00 1.1168D-01 Trust test= 9.50D-01 RLast= 3.72D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00192 0.00378 0.00644 0.01725 0.01943 Eigenvalues --- 0.03178 0.03202 0.03214 0.03779 0.03886 Eigenvalues --- 0.04335 0.05312 0.05451 0.09171 0.09840 Eigenvalues --- 0.12663 0.13242 0.15972 0.15997 0.16000 Eigenvalues --- 0.16003 0.16112 0.16406 0.21929 0.21999 Eigenvalues --- 0.22654 0.25405 0.27172 0.31599 0.34965 Eigenvalues --- 0.35303 0.35348 0.35412 0.35847 0.36368 Eigenvalues --- 0.36400 0.36648 0.36803 0.36809 0.38348 Eigenvalues --- 0.62921 0.63675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.24006134D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88894 0.15175 -0.04521 -0.00460 0.00912 Iteration 1 RMS(Cart)= 0.00100827 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02697 0.00002 -0.00001 0.00005 0.00004 2.02701 R2 2.02844 0.00001 -0.00001 0.00003 0.00002 2.02846 R3 2.48778 -0.00006 0.00002 -0.00008 -0.00007 2.48771 R4 2.03484 0.00003 -0.00001 0.00009 0.00007 2.03492 R5 2.85963 -0.00008 -0.00001 -0.00012 -0.00013 2.85949 R6 2.05566 -0.00006 0.00005 -0.00024 -0.00019 2.05547 R7 2.05342 -0.00001 0.00003 -0.00009 -0.00006 2.05336 R8 2.91635 0.00017 -0.00008 0.00075 0.00068 2.91702 R9 2.04822 -0.00001 -0.00001 -0.00001 -0.00002 2.04820 R10 2.05216 -0.00003 0.00004 -0.00017 -0.00013 2.05203 R11 2.85323 -0.00003 -0.00004 -0.00002 -0.00006 2.85317 R12 2.03516 -0.00001 0.00001 -0.00005 -0.00004 2.03512 R13 2.48694 0.00002 -0.00001 0.00004 0.00003 2.48697 R14 2.03071 0.00000 0.00000 0.00001 0.00000 2.03072 R15 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 A1 2.02430 0.00002 -0.00002 0.00009 0.00008 2.02437 A2 2.14362 -0.00002 0.00002 -0.00008 -0.00007 2.14356 A3 2.11526 0.00000 0.00000 -0.00001 -0.00001 2.11525 A4 2.07477 0.00004 0.00000 0.00007 0.00007 2.07484 A5 2.21343 -0.00007 -0.00001 -0.00016 -0.00016 2.21327 A6 1.99498 0.00003 0.00001 0.00009 0.00010 1.99508 A7 1.89297 -0.00001 -0.00023 0.00015 -0.00008 1.89290 A8 1.89851 0.00006 -0.00005 0.00049 0.00044 1.89895 A9 2.01007 -0.00007 0.00011 -0.00043 -0.00032 2.00975 A10 1.85698 0.00002 -0.00009 0.00062 0.00052 1.85751 A11 1.90353 0.00003 0.00011 -0.00028 -0.00016 1.90336 A12 1.89583 -0.00002 0.00012 -0.00046 -0.00033 1.89549 A13 1.91348 -0.00002 0.00017 -0.00047 -0.00030 1.91318 A14 1.90279 -0.00001 0.00006 -0.00027 -0.00020 1.90259 A15 1.93534 -0.00001 0.00011 -0.00031 -0.00020 1.93514 A16 1.88332 0.00001 -0.00006 0.00032 0.00027 1.88358 A17 1.91751 0.00002 -0.00012 0.00033 0.00021 1.91772 A18 1.91058 0.00001 -0.00017 0.00041 0.00024 1.91082 A19 2.01637 0.00001 -0.00004 0.00013 0.00009 2.01646 A20 2.17764 -0.00002 0.00001 -0.00011 -0.00010 2.17754 A21 2.08908 0.00000 0.00002 -0.00003 -0.00001 2.08907 A22 2.12618 0.00000 0.00001 -0.00005 -0.00003 2.12615 A23 2.12670 0.00001 -0.00002 0.00008 0.00005 2.12675 A24 2.03030 0.00000 0.00001 -0.00003 -0.00002 2.03028 D1 -3.14139 0.00004 0.00050 0.00047 0.00097 -3.14042 D2 -0.00120 0.00002 0.00015 -0.00018 -0.00003 -0.00123 D3 0.00119 -0.00003 -0.00010 -0.00052 -0.00062 0.00056 D4 3.14138 -0.00006 -0.00045 -0.00118 -0.00163 3.13975 D5 2.14451 -0.00002 0.00021 -0.00098 -0.00077 2.14374 D6 -2.12580 0.00003 -0.00005 0.00008 0.00004 -2.12576 D7 0.00646 0.00000 0.00016 -0.00044 -0.00028 0.00618 D8 -0.99843 -0.00004 -0.00013 -0.00161 -0.00174 -1.00017 D9 1.01445 0.00001 -0.00038 -0.00054 -0.00093 1.01352 D10 -3.13648 -0.00003 -0.00018 -0.00107 -0.00125 -3.13773 D11 -1.04978 -0.00002 -0.00122 0.00001 -0.00121 -1.05099 D12 1.00837 -0.00002 -0.00116 -0.00002 -0.00118 1.00719 D13 3.11306 -0.00002 -0.00126 0.00012 -0.00114 3.11192 D14 3.10102 0.00002 -0.00109 0.00033 -0.00076 3.10026 D15 -1.12402 0.00002 -0.00102 0.00029 -0.00073 -1.12475 D16 0.98067 0.00001 -0.00113 0.00044 -0.00069 0.97998 D17 1.08392 0.00000 -0.00111 0.00000 -0.00111 1.08281 D18 -3.14112 0.00000 -0.00104 -0.00004 -0.00108 3.14099 D19 -1.03643 -0.00001 -0.00114 0.00010 -0.00104 -1.03747 D20 -1.12718 0.00001 0.00036 -0.00042 -0.00006 -1.12725 D21 1.99994 -0.00002 0.00020 -0.00157 -0.00136 1.99857 D22 3.03802 0.00003 0.00015 0.00015 0.00031 3.03833 D23 -0.11804 0.00000 0.00000 -0.00099 -0.00099 -0.11903 D24 0.97288 0.00000 0.00039 -0.00068 -0.00029 0.97260 D25 -2.18318 -0.00003 0.00024 -0.00183 -0.00159 -2.18477 D26 0.01533 0.00001 -0.00010 0.00070 0.00060 0.01592 D27 -3.12982 0.00006 0.00025 0.00155 0.00180 -3.12802 D28 -3.14130 -0.00003 -0.00026 -0.00049 -0.00075 3.14114 D29 -0.00326 0.00003 0.00009 0.00036 0.00045 -0.00281 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002715 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-4.253496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.490737 0.098506 1.667749 2 1 0 2.634328 -0.484694 0.779022 3 1 0 3.366751 0.576211 2.063499 4 6 0 1.318460 0.232412 2.251575 5 1 0 1.246410 0.834376 3.141526 6 6 0 0.008088 -0.378452 1.804949 7 1 0 -0.388339 -0.977934 2.621392 8 1 0 -0.709467 0.419145 1.632798 9 6 0 0.090143 -1.249933 0.533509 10 1 0 0.444913 -0.650042 -0.296566 11 1 0 0.806389 -2.049318 0.698217 12 6 0 -1.257783 -1.842481 0.199480 13 1 0 -1.651610 -2.536926 0.922284 14 6 0 -1.958330 -1.554283 -0.876696 15 1 0 -1.598526 -0.866107 -1.619488 16 1 0 -2.919322 -1.995092 -1.061914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072649 0.000000 3 H 1.073415 1.819847 0.000000 4 C 1.316441 2.100990 2.085441 0.000000 5 H 2.064431 3.041001 2.392622 1.076831 0.000000 6 C 2.531771 2.821516 3.501264 1.513178 2.188797 7 H 3.218266 3.574091 4.102111 2.124821 2.495477 8 H 3.216417 3.567467 4.101917 2.128437 2.504821 9 C 2.977858 2.668098 4.051152 2.580283 3.533136 10 H 2.933301 2.444947 3.951043 2.834578 3.829670 11 H 2.896578 2.407475 3.913164 2.807388 3.805137 12 C 4.469301 4.162690 5.541747 3.892725 4.700232 13 H 4.965910 4.754098 6.014810 4.272887 4.968826 14 C 5.385175 4.997793 6.445172 4.869878 5.667641 15 H 5.334649 4.880100 6.348122 4.969978 5.801082 16 H 6.411159 6.042630 7.476264 5.822352 6.559582 6 7 8 9 10 6 C 0.000000 7 H 1.087710 0.000000 8 H 1.086592 1.741342 0.000000 9 C 1.543623 2.159209 2.152587 0.000000 10 H 2.163549 3.052262 2.489619 1.083862 0.000000 11 H 2.157298 2.504764 3.043776 1.085889 1.754489 12 C 2.514625 2.714597 2.733131 1.509832 2.137089 13 H 2.862290 2.629312 3.182895 2.200273 3.072676 14 C 3.527123 3.877328 3.428066 2.505504 2.632448 15 H 3.813893 4.411590 3.608277 2.763027 2.443860 16 H 4.404788 4.583365 4.239513 3.486763 3.703107 11 12 13 14 15 11 H 0.000000 12 C 2.133619 0.000000 13 H 2.515895 1.076940 0.000000 14 C 3.220106 1.316047 2.072678 0.000000 15 H 3.543354 2.092380 3.042213 1.074609 0.000000 16 H 4.120913 2.091678 2.416137 1.073371 1.824829 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 2.537118 -0.726623 -0.003756 2 1 0 1.959328 -1.595676 0.244200 3 1 0 3.595302 -0.877652 -0.102029 4 6 0 1.998521 0.461404 -0.181296 5 1 0 2.638747 1.290794 -0.429868 6 6 0 0.531278 0.816451 -0.077159 7 1 0 0.418996 1.601604 0.667179 8 1 0 0.205670 1.240834 -1.022971 9 6 0 -0.403761 -0.357533 0.283724 10 1 0 -0.330116 -1.127919 -0.475116 11 1 0 -0.083700 -0.787193 1.228238 12 6 0 -1.834167 0.110870 0.402600 13 1 0 -2.029907 0.806936 1.200708 14 6 0 -2.813221 -0.257449 -0.396007 15 1 0 -2.656192 -0.949364 -1.203088 16 1 0 -3.812742 0.114912 -0.275884 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5496942 1.5419046 1.4520342 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3680411490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970517 A.U. after 8 cycles Convg = 0.7449D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000037 0.000005396 -0.000008509 2 1 -0.000000358 0.000000950 0.000000017 3 1 0.000002662 -0.000013816 0.000008920 4 6 -0.000024669 0.000009612 -0.000016658 5 1 -0.000001365 0.000007760 -0.000003420 6 6 0.000001900 0.000016387 0.000039874 7 1 -0.000004092 -0.000002412 0.000005251 8 1 0.000008306 -0.000006910 0.000011712 9 6 0.000009165 -0.000024658 -0.000057745 10 1 -0.000005734 -0.000004908 0.000007816 11 1 -0.000003693 -0.000007718 0.000002675 12 6 0.000012585 0.000019471 0.000010904 13 1 0.000006975 -0.000003799 -0.000001964 14 6 -0.000010218 0.000019258 0.000009510 15 1 0.000003809 -0.000007711 -0.000004657 16 1 0.000004763 -0.000006901 -0.000003727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057745 RMS 0.000013914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041144 RMS 0.000008619 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 DE= -3.79D-07 DEPred=-4.25D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 5.56D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00204 0.00387 0.00596 0.01725 0.01987 Eigenvalues --- 0.03145 0.03204 0.03294 0.03817 0.04198 Eigenvalues --- 0.04668 0.05227 0.05509 0.09161 0.09871 Eigenvalues --- 0.12658 0.13390 0.15985 0.15996 0.16000 Eigenvalues --- 0.16002 0.16117 0.16442 0.21649 0.21993 Eigenvalues --- 0.22299 0.24622 0.26623 0.31613 0.34804 Eigenvalues --- 0.35334 0.35373 0.35527 0.35931 0.36369 Eigenvalues --- 0.36396 0.36648 0.36803 0.36813 0.38230 Eigenvalues --- 0.62925 0.63783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.42538243D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97651 0.04225 -0.03740 0.01529 0.00335 Iteration 1 RMS(Cart)= 0.00049120 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02701 0.00000 0.00000 -0.00001 0.00000 2.02701 R2 2.02846 0.00000 0.00000 -0.00001 0.00000 2.02846 R3 2.48771 0.00000 0.00000 0.00001 0.00001 2.48772 R4 2.03492 0.00000 0.00000 0.00000 0.00001 2.03492 R5 2.85949 -0.00002 0.00001 -0.00006 -0.00006 2.85943 R6 2.05547 0.00001 0.00000 0.00000 0.00000 2.05547 R7 2.05336 -0.00001 -0.00001 -0.00003 -0.00005 2.05332 R8 2.91702 0.00004 0.00001 0.00024 0.00024 2.91727 R9 2.04820 -0.00001 0.00000 -0.00003 -0.00003 2.04817 R10 2.05203 0.00000 -0.00001 0.00000 0.00000 2.05203 R11 2.85317 -0.00003 0.00001 -0.00011 -0.00010 2.85307 R12 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R13 2.48697 0.00000 0.00000 0.00000 0.00000 2.48697 R14 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R15 2.02838 0.00000 0.00000 0.00000 0.00000 2.02837 A1 2.02437 0.00000 0.00000 0.00000 0.00000 2.02438 A2 2.14356 0.00000 0.00000 -0.00001 0.00000 2.14355 A3 2.11525 0.00000 -0.00001 0.00001 0.00000 2.11526 A4 2.07484 0.00000 0.00000 0.00000 0.00000 2.07483 A5 2.21327 -0.00001 0.00002 -0.00005 -0.00003 2.21324 A6 1.99508 0.00000 -0.00002 0.00005 0.00004 1.99511 A7 1.89290 0.00001 0.00005 0.00001 0.00005 1.89295 A8 1.89895 0.00000 0.00000 -0.00003 -0.00003 1.89892 A9 2.00975 -0.00001 -0.00002 -0.00003 -0.00006 2.00969 A10 1.85751 0.00000 0.00004 -0.00001 0.00003 1.85753 A11 1.90336 0.00001 -0.00003 0.00007 0.00003 1.90340 A12 1.89549 0.00001 -0.00001 0.00000 -0.00001 1.89548 A13 1.91318 0.00000 -0.00006 0.00003 -0.00003 1.91315 A14 1.90259 0.00001 0.00001 0.00003 0.00004 1.90263 A15 1.93514 -0.00002 0.00000 -0.00009 -0.00009 1.93506 A16 1.88358 0.00000 0.00000 0.00009 0.00009 1.88367 A17 1.91772 0.00000 0.00003 -0.00004 -0.00001 1.91771 A18 1.91082 0.00000 0.00001 -0.00002 0.00000 1.91082 A19 2.01646 -0.00001 0.00000 -0.00003 -0.00002 2.01644 A20 2.17754 0.00000 0.00001 -0.00001 0.00000 2.17755 A21 2.08907 0.00000 -0.00001 0.00003 0.00002 2.08909 A22 2.12615 0.00000 0.00000 0.00000 0.00001 2.12615 A23 2.12675 0.00000 0.00000 -0.00001 -0.00001 2.12674 A24 2.03028 0.00000 0.00000 0.00000 0.00000 2.03028 D1 -3.14042 0.00000 -0.00013 0.00014 0.00000 -3.14041 D2 -0.00123 0.00000 0.00003 0.00017 0.00021 -0.00103 D3 0.00056 0.00001 0.00004 0.00018 0.00022 0.00078 D4 3.13975 0.00002 0.00021 0.00021 0.00042 3.14017 D5 2.14374 0.00000 -0.00077 -0.00044 -0.00121 2.14253 D6 -2.12576 -0.00001 -0.00070 -0.00047 -0.00117 -2.12693 D7 0.00618 -0.00001 -0.00074 -0.00051 -0.00125 0.00493 D8 -1.00017 0.00000 -0.00061 -0.00041 -0.00102 -1.00119 D9 1.01352 0.00000 -0.00054 -0.00043 -0.00097 1.01255 D10 -3.13773 0.00000 -0.00058 -0.00048 -0.00106 -3.13879 D11 -1.05099 0.00000 0.00028 0.00032 0.00060 -1.05038 D12 1.00719 0.00001 0.00026 0.00046 0.00072 1.00791 D13 3.11192 0.00001 0.00028 0.00041 0.00069 3.11261 D14 3.10026 0.00000 0.00027 0.00029 0.00055 3.10081 D15 -1.12475 0.00000 0.00024 0.00043 0.00067 -1.12408 D16 0.97998 0.00000 0.00026 0.00037 0.00064 0.98062 D17 1.08281 0.00000 0.00025 0.00026 0.00051 1.08332 D18 3.14099 0.00000 0.00022 0.00040 0.00063 -3.14157 D19 -1.03747 0.00000 0.00025 0.00035 0.00059 -1.03687 D20 -1.12725 0.00000 0.00070 -0.00051 0.00019 -1.12705 D21 1.99857 0.00000 0.00087 -0.00052 0.00035 1.99892 D22 3.03833 0.00000 0.00075 -0.00046 0.00029 3.03862 D23 -0.11903 0.00000 0.00092 -0.00048 0.00044 -0.11859 D24 0.97260 0.00000 0.00072 -0.00054 0.00018 0.97278 D25 -2.18477 0.00000 0.00089 -0.00055 0.00034 -2.18443 D26 0.01592 0.00001 -0.00011 0.00023 0.00012 0.01604 D27 -3.12802 -0.00001 -0.00021 -0.00002 -0.00023 -3.12825 D28 3.14114 0.00001 0.00006 0.00021 0.00028 3.14141 D29 -0.00281 -0.00001 -0.00003 -0.00004 -0.00007 -0.00288 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001826 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-3.660263D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.490673 0.098432 1.667713 2 1 0 2.634316 -0.485404 0.779415 3 1 0 3.366693 0.576283 2.063270 4 6 0 1.318360 0.232733 2.251384 5 1 0 1.246253 0.835342 3.140899 6 6 0 0.008120 -0.378691 1.805242 7 1 0 -0.387706 -0.978503 2.621735 8 1 0 -0.709845 0.418591 1.633494 9 6 0 0.090135 -1.249951 0.533492 10 1 0 0.444830 -0.649842 -0.296437 11 1 0 0.806326 -2.049431 0.697976 12 6 0 -1.257821 -1.842297 0.199459 13 1 0 -1.651708 -2.536720 0.922249 14 6 0 -1.958272 -1.554093 -0.876780 15 1 0 -1.598281 -0.866128 -1.619676 16 1 0 -2.919229 -1.994933 -1.062100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072647 0.000000 3 H 1.073414 1.819846 0.000000 4 C 1.316444 2.100989 2.085445 0.000000 5 H 2.064435 3.041003 2.392627 1.076835 0.000000 6 C 2.531725 2.821457 3.501224 1.513146 2.188796 7 H 3.217920 3.573501 4.101799 2.124833 2.495873 8 H 3.216673 3.567923 4.102162 2.128367 2.504450 9 C 2.977780 2.667933 4.051071 2.580317 3.533217 10 H 2.933133 2.445066 3.950807 2.834322 3.829272 11 H 2.896675 2.407148 3.913295 2.807762 3.805696 12 C 4.469162 4.162481 5.541611 3.892667 4.700235 13 H 4.965789 4.753767 6.014737 4.272912 4.969043 14 C 5.385015 4.997694 6.444970 4.869750 5.667461 15 H 5.334496 4.880110 6.347882 4.969848 5.800814 16 H 6.411013 6.042493 7.476088 5.822270 6.559488 6 7 8 9 10 6 C 0.000000 7 H 1.087710 0.000000 8 H 1.086568 1.741340 0.000000 9 C 1.543751 2.159346 2.152674 0.000000 10 H 2.163630 3.052354 2.489871 1.083846 0.000000 11 H 2.157438 2.504685 3.043862 1.085888 1.754533 12 C 2.514615 2.714897 2.732828 1.509782 2.137028 13 H 2.862131 2.629448 3.182269 2.200210 3.072618 14 C 3.527252 3.877833 3.428050 2.505462 2.632369 15 H 3.814208 4.412221 3.608730 2.763006 2.443777 16 H 4.404913 4.583926 4.239422 3.486716 3.703026 11 12 13 14 15 11 H 0.000000 12 C 2.133571 0.000000 13 H 2.515885 1.076938 0.000000 14 C 3.219971 1.316048 2.072690 0.000000 15 H 3.543141 2.092384 3.042222 1.074609 0.000000 16 H 4.120752 2.091675 2.416151 1.073369 1.824827 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 2.537006 -0.726678 -0.003717 2 1 0 1.959217 -1.595521 0.244968 3 1 0 3.595148 -0.877857 -0.102203 4 6 0 1.998475 0.461324 -0.181648 5 1 0 2.638695 1.290502 -0.430961 6 6 0 0.531373 0.816606 -0.076778 7 1 0 0.419469 1.601368 0.668030 8 1 0 0.205536 1.241530 -1.022240 9 6 0 -0.403788 -0.357552 0.283770 10 1 0 -0.330063 -1.127730 -0.475251 11 1 0 -0.083921 -0.787393 1.228266 12 6 0 -1.834131 0.110920 0.402479 13 1 0 -2.029895 0.807002 1.200566 14 6 0 -2.813157 -0.257471 -0.396131 15 1 0 -2.656143 -0.949598 -1.203033 16 1 0 -3.812708 0.114800 -0.275991 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5481106 1.5419682 1.4520822 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3684256038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970558 A.U. after 7 cycles Convg = 0.7969D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000613 -0.000001234 0.000002923 2 1 0.000000629 0.000000610 0.000000233 3 1 0.000000574 -0.000000756 0.000000739 4 6 -0.000001424 -0.000000601 -0.000003317 5 1 -0.000001259 0.000001750 -0.000002529 6 6 0.000015394 -0.000003645 -0.000020937 7 1 -0.000003290 -0.000004611 0.000002733 8 1 -0.000005568 -0.000002058 0.000002804 9 6 -0.000005527 0.000014500 0.000007772 10 1 0.000004507 0.000000058 0.000005201 11 1 0.000000676 -0.000000901 0.000003715 12 6 -0.000001235 -0.000001507 -0.000001103 13 1 -0.000001403 -0.000000956 -0.000000372 14 6 -0.000001120 -0.000003258 -0.000000037 15 1 -0.000000961 0.000001948 0.000001540 16 1 -0.000000605 0.000000663 0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020937 RMS 0.000005001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020548 RMS 0.000003412 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.05D-08 DEPred=-3.66D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.48D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00199 0.00360 0.00467 0.01719 0.01986 Eigenvalues --- 0.03173 0.03230 0.03285 0.03837 0.04181 Eigenvalues --- 0.04871 0.05385 0.05455 0.09119 0.09892 Eigenvalues --- 0.12659 0.13400 0.15987 0.15998 0.16001 Eigenvalues --- 0.16007 0.16123 0.16536 0.21959 0.22024 Eigenvalues --- 0.22938 0.26297 0.28899 0.32480 0.34929 Eigenvalues --- 0.35270 0.35387 0.35523 0.35973 0.36374 Eigenvalues --- 0.36411 0.36648 0.36804 0.36821 0.38441 Eigenvalues --- 0.62932 0.63795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.02413562D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02054 -0.00805 -0.00946 -0.00769 0.00466 Iteration 1 RMS(Cart)= 0.00026900 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 R2 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R3 2.48772 0.00000 0.00000 0.00000 0.00000 2.48772 R4 2.03492 0.00000 0.00000 0.00000 0.00000 2.03492 R5 2.85943 0.00000 0.00000 -0.00001 -0.00002 2.85942 R6 2.05547 0.00001 0.00000 0.00002 0.00001 2.05549 R7 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 R8 2.91727 -0.00002 0.00001 -0.00003 -0.00002 2.91724 R9 2.04817 0.00000 0.00000 -0.00001 -0.00001 2.04816 R10 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R11 2.85307 0.00001 0.00000 0.00000 0.00000 2.85307 R12 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R13 2.48697 0.00000 0.00000 0.00000 0.00000 2.48697 R14 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R15 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A1 2.02438 0.00000 0.00000 0.00000 0.00000 2.02437 A2 2.14355 0.00000 0.00000 0.00001 0.00000 2.14356 A3 2.11526 0.00000 0.00000 0.00000 0.00000 2.11525 A4 2.07483 0.00000 0.00000 -0.00001 -0.00001 2.07482 A5 2.21324 0.00001 -0.00001 0.00002 0.00002 2.21326 A6 1.99511 0.00000 0.00000 -0.00001 -0.00001 1.99510 A7 1.89295 0.00000 0.00001 0.00000 0.00001 1.89296 A8 1.89892 0.00000 0.00001 0.00002 0.00003 1.89895 A9 2.00969 0.00001 -0.00002 0.00003 0.00002 2.00971 A10 1.85753 0.00000 0.00001 -0.00003 -0.00002 1.85751 A11 1.90340 0.00000 -0.00001 -0.00001 -0.00002 1.90338 A12 1.89548 0.00000 -0.00001 -0.00001 -0.00002 1.89546 A13 1.91315 0.00000 -0.00002 -0.00002 -0.00004 1.91311 A14 1.90263 0.00000 0.00000 -0.00001 -0.00002 1.90261 A15 1.93506 0.00000 0.00000 -0.00002 -0.00002 1.93503 A16 1.88367 0.00000 0.00001 0.00001 0.00002 1.88369 A17 1.91771 0.00001 0.00001 0.00005 0.00006 1.91777 A18 1.91082 0.00000 0.00001 0.00000 0.00000 1.91082 A19 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A20 2.17755 0.00000 0.00000 0.00001 0.00002 2.17756 A21 2.08909 0.00000 0.00000 -0.00001 -0.00002 2.08908 A22 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 A23 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A24 2.03028 0.00000 0.00000 0.00000 0.00000 2.03029 D1 -3.14041 0.00000 -0.00002 0.00003 0.00001 -3.14040 D2 -0.00103 0.00000 0.00001 0.00006 0.00007 -0.00096 D3 0.00078 0.00000 0.00000 0.00003 0.00003 0.00081 D4 3.14017 0.00000 0.00002 0.00007 0.00009 3.14026 D5 2.14253 0.00000 -0.00019 -0.00038 -0.00057 2.14195 D6 -2.12693 0.00000 -0.00017 -0.00041 -0.00058 -2.12750 D7 0.00493 0.00000 -0.00018 -0.00038 -0.00056 0.00437 D8 -1.00119 0.00000 -0.00017 -0.00035 -0.00052 -1.00171 D9 1.01255 0.00000 -0.00014 -0.00038 -0.00052 1.01202 D10 -3.13879 0.00000 -0.00016 -0.00035 -0.00051 -3.13929 D11 -1.05038 0.00000 0.00008 0.00010 0.00018 -1.05021 D12 1.00791 0.00000 0.00008 0.00009 0.00016 1.00807 D13 3.11261 0.00000 0.00008 0.00006 0.00014 3.11275 D14 3.10081 0.00000 0.00008 0.00008 0.00017 3.10098 D15 -1.12408 0.00000 0.00008 0.00008 0.00016 -1.12392 D16 0.98062 0.00000 0.00008 0.00005 0.00013 0.98075 D17 1.08332 0.00000 0.00008 0.00014 0.00021 1.08353 D18 -3.14157 0.00000 0.00007 0.00013 0.00020 -3.14137 D19 -1.03687 0.00000 0.00008 0.00010 0.00018 -1.03670 D20 -1.12705 0.00000 0.00015 -0.00029 -0.00013 -1.12719 D21 1.99892 0.00000 0.00016 -0.00035 -0.00018 1.99874 D22 3.03862 0.00000 0.00017 -0.00028 -0.00011 3.03851 D23 -0.11859 0.00000 0.00018 -0.00034 -0.00016 -0.11875 D24 0.97278 0.00000 0.00015 -0.00032 -0.00017 0.97261 D25 -2.18443 0.00000 0.00016 -0.00038 -0.00022 -2.18465 D26 0.01604 0.00000 -0.00001 -0.00001 -0.00002 0.01602 D27 -3.12825 0.00000 -0.00002 0.00006 0.00005 -3.12820 D28 3.14141 0.00000 0.00001 -0.00008 -0.00007 3.14134 D29 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000965 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-6.041720D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0726 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0866 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5438 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0838 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9882 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.8166 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1953 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8792 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.8093 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3114 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.458 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.8001 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.1469 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.4288 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0566 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.603 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6156 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0126 -DE/DX = 0.0 ! ! A15 A(6,9,12) 110.8706 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9265 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8767 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4817 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5336 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7643 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6962 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8197 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8534 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3268 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9323 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0587 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0446 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9182 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.7577 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -121.8639 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.2823 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.3638 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 58.0146 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.8392 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -60.1825 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.749 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.3394 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.6636 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.4049 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 56.1854 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.0696 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9988 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -59.4085 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.5754 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.5297 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.1 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.7948 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.7363 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.1586 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.9192 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2357 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9896 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.490673 0.098432 1.667713 2 1 0 2.634316 -0.485404 0.779415 3 1 0 3.366693 0.576283 2.063270 4 6 0 1.318360 0.232733 2.251384 5 1 0 1.246253 0.835342 3.140899 6 6 0 0.008120 -0.378691 1.805242 7 1 0 -0.387706 -0.978503 2.621735 8 1 0 -0.709845 0.418591 1.633494 9 6 0 0.090135 -1.249951 0.533492 10 1 0 0.444830 -0.649842 -0.296437 11 1 0 0.806326 -2.049431 0.697976 12 6 0 -1.257821 -1.842297 0.199459 13 1 0 -1.651708 -2.536720 0.922249 14 6 0 -1.958272 -1.554093 -0.876780 15 1 0 -1.598281 -0.866128 -1.619676 16 1 0 -2.919229 -1.994933 -1.062100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072647 0.000000 3 H 1.073414 1.819846 0.000000 4 C 1.316444 2.100989 2.085445 0.000000 5 H 2.064435 3.041003 2.392627 1.076835 0.000000 6 C 2.531725 2.821457 3.501224 1.513146 2.188796 7 H 3.217920 3.573501 4.101799 2.124833 2.495873 8 H 3.216673 3.567923 4.102162 2.128367 2.504450 9 C 2.977780 2.667933 4.051071 2.580317 3.533217 10 H 2.933133 2.445066 3.950807 2.834322 3.829272 11 H 2.896675 2.407148 3.913295 2.807762 3.805696 12 C 4.469162 4.162481 5.541611 3.892667 4.700235 13 H 4.965789 4.753767 6.014737 4.272912 4.969043 14 C 5.385015 4.997694 6.444970 4.869750 5.667461 15 H 5.334496 4.880110 6.347882 4.969848 5.800814 16 H 6.411013 6.042493 7.476088 5.822270 6.559488 6 7 8 9 10 6 C 0.000000 7 H 1.087710 0.000000 8 H 1.086568 1.741340 0.000000 9 C 1.543751 2.159346 2.152674 0.000000 10 H 2.163630 3.052354 2.489871 1.083846 0.000000 11 H 2.157438 2.504685 3.043862 1.085888 1.754533 12 C 2.514615 2.714897 2.732828 1.509782 2.137028 13 H 2.862131 2.629448 3.182269 2.200210 3.072618 14 C 3.527252 3.877833 3.428050 2.505462 2.632369 15 H 3.814208 4.412221 3.608730 2.763006 2.443777 16 H 4.404913 4.583926 4.239422 3.486716 3.703026 11 12 13 14 15 11 H 0.000000 12 C 2.133571 0.000000 13 H 2.515885 1.076938 0.000000 14 C 3.219971 1.316048 2.072690 0.000000 15 H 3.543141 2.092384 3.042222 1.074609 0.000000 16 H 4.120752 2.091675 2.416151 1.073369 1.824827 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 2.537006 -0.726678 -0.003717 2 1 0 1.959217 -1.595521 0.244968 3 1 0 3.595148 -0.877857 -0.102203 4 6 0 1.998475 0.461324 -0.181648 5 1 0 2.638695 1.290502 -0.430961 6 6 0 0.531373 0.816606 -0.076778 7 1 0 0.419469 1.601368 0.668030 8 1 0 0.205536 1.241530 -1.022240 9 6 0 -0.403788 -0.357552 0.283770 10 1 0 -0.330063 -1.127730 -0.475251 11 1 0 -0.083921 -0.787393 1.228266 12 6 0 -1.834131 0.110920 0.402479 13 1 0 -2.029895 0.807002 1.200566 14 6 0 -2.813157 -0.257471 -0.396131 15 1 0 -2.656143 -0.949598 -1.203033 16 1 0 -3.812708 0.114800 -0.275991 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5481106 1.5419682 1.4520822 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10018 -1.05219 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65813 -0.64115 -0.60017 Alpha occ. eigenvalues -- -0.59727 -0.56296 -0.50648 -0.50333 -0.48487 Alpha occ. eigenvalues -- -0.46504 -0.36351 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31644 0.33333 0.34886 0.37022 0.37758 Alpha virt. eigenvalues -- 0.38551 0.40317 0.42081 0.51826 0.52920 Alpha virt. eigenvalues -- 0.60227 0.61152 0.87163 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96656 0.97537 0.99314 1.03588 1.07127 Alpha virt. eigenvalues -- 1.07813 1.09912 1.11737 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17592 1.20395 1.29478 1.33208 1.33784 Alpha virt. eigenvalues -- 1.36372 1.39252 1.39777 1.40966 1.43591 Alpha virt. eigenvalues -- 1.44923 1.49757 1.62179 1.63103 1.67523 Alpha virt. eigenvalues -- 1.73416 1.76180 1.99738 2.08578 2.22868 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208912 0.398958 0.397239 0.546096 -0.044310 -0.070858 2 H 0.398958 0.464369 -0.022204 -0.051095 0.002226 -0.002890 3 H 0.397239 -0.022204 0.465274 -0.051177 -0.002687 0.002538 4 C 0.546096 -0.051095 -0.051177 5.243221 0.403692 0.270215 5 H -0.044310 0.002226 -0.002687 0.403692 0.461658 -0.041551 6 C -0.070858 -0.002890 0.002538 0.270215 -0.041551 5.454836 7 H 0.001092 0.000055 -0.000052 -0.048990 -0.000783 0.384067 8 H 0.000885 0.000057 -0.000050 -0.046846 -0.000700 0.381405 9 C -0.005002 0.000924 0.000052 -0.065704 0.002252 0.243093 10 H 0.000922 0.000387 -0.000016 -0.000167 -0.000008 -0.042653 11 H 0.000796 0.000505 -0.000017 0.000402 -0.000012 -0.049086 12 C -0.000019 0.000034 0.000000 0.003910 -0.000037 -0.087217 13 H 0.000000 0.000000 0.000000 -0.000039 0.000000 -0.000215 14 C 0.000000 -0.000001 0.000000 -0.000027 0.000000 0.000868 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000070 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001092 0.000885 -0.005002 0.000922 0.000796 -0.000019 2 H 0.000055 0.000057 0.000924 0.000387 0.000505 0.000034 3 H -0.000052 -0.000050 0.000052 -0.000016 -0.000017 0.000000 4 C -0.048990 -0.046846 -0.065704 -0.000167 0.000402 0.003910 5 H -0.000783 -0.000700 0.002252 -0.000008 -0.000012 -0.000037 6 C 0.384067 0.381405 0.243093 -0.042653 -0.049086 -0.087217 7 H 0.515703 -0.027952 -0.044979 0.003086 -0.001962 -0.000285 8 H -0.027952 0.503655 -0.043914 -0.002019 0.003377 0.000282 9 C -0.044979 -0.043914 5.442563 0.391872 0.385752 0.281975 10 H 0.003086 -0.002019 0.391872 0.493008 -0.024286 -0.048455 11 H -0.001962 0.003377 0.385752 -0.024286 0.505907 -0.046794 12 C -0.000285 0.000282 0.281975 -0.048455 -0.046794 5.262777 13 H 0.001523 0.000202 -0.040224 0.002180 -0.000625 0.398011 14 C 0.000221 0.000934 -0.080881 0.001751 0.001041 0.545353 15 H 0.000004 0.000070 -0.001941 0.002216 0.000060 -0.054688 16 H 0.000000 -0.000011 0.002644 0.000056 -0.000061 -0.051233 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000039 -0.000027 -0.000002 0.000001 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000215 0.000868 0.000070 -0.000070 7 H 0.001523 0.000221 0.000004 0.000000 8 H 0.000202 0.000934 0.000070 -0.000011 9 C -0.040224 -0.080881 -0.001941 0.002644 10 H 0.002180 0.001751 0.002216 0.000056 11 H -0.000625 0.001041 0.000060 -0.000061 12 C 0.398011 0.545353 -0.054688 -0.051233 13 H 0.459688 -0.041039 0.002308 -0.002104 14 C -0.041039 5.195990 0.399759 0.395944 15 H 0.002308 0.399759 0.468385 -0.021591 16 H -0.002104 0.395944 -0.021591 0.466398 Mulliken atomic charges: 1 1 C -0.434711 2 H 0.208675 3 H 0.211098 4 C -0.203487 5 H 0.220259 6 C -0.442550 7 H 0.219254 8 H 0.230623 9 C -0.468480 10 H 0.222128 11 H 0.225002 12 C -0.203612 13 H 0.220333 14 C -0.419912 15 H 0.205352 16 H 0.210028 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014939 4 C 0.016773 6 C 0.007327 9 C -0.021350 12 C 0.016721 14 C -0.004532 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0282 Y= 0.2909 Z= 0.0433 Tot= 0.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4133 YY= -38.1374 ZZ= -40.2088 XY= -0.2792 XZ= -0.0029 YZ= 0.8489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5065 YY= 0.7824 ZZ= -1.2889 XY= -0.2792 XZ= -0.0029 YZ= 0.8489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5975 YYY= 0.0905 ZZZ= 0.7299 XYY= 4.4992 XXY= 2.5048 XXZ= -3.7559 XZZ= -4.2618 YZZ= 0.6316 YYZ= -0.0365 XYZ= -5.0326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0045 YYYY= -142.4606 ZZZZ= -81.5247 XXXY= -13.2704 XXXZ= 0.6737 YYYX= -0.3518 YYYZ= 1.4824 ZZZX= 1.0786 ZZZY= 1.7954 XXYY= -182.5966 XXZZ= -185.1489 YYZZ= -35.7239 XXYZ= 5.6900 YYXZ= 0.7722 ZZXY= 1.9127 N-N= 2.153684256038D+02 E-N=-9.689042188945D+02 KE= 2.312797090312D+02 1|1|UNPC-CHWS-278|FOpt|RHF|3-21G|C6H10|DK2710|29-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,2.4906726317,0.098 4321906,1.6677131098|H,2.6343163695,-0.4854042428,0.779415067|H,3.3666 92805,0.57628281,2.0632699302|C,1.3183597157,0.2327333411,2.2513835861 |H,1.2462525024,0.8353418552,3.1408988352|C,0.0081196313,-0.3786914824 ,1.805242272|H,-0.3877057454,-0.9785031534,2.6217353412|H,-0.709845081 2,0.4185905117,1.6334941796|C,0.0901354448,-1.2499507387,0.5334921047| H,0.4448304761,-0.6498415707,-0.2964371803|H,0.8063257905,-2.049430633 7,0.6979760852|C,-1.2578214765,-1.8422973747,0.1994591846|H,-1.6517078 425,-2.53672015,0.9222489201|C,-1.9582715223,-1.5540933476,-0.87678007 39|H,-1.5982812566,-0.8661278319,-1.6196758822|H,-2.9192289823,-1.9949 325529,-1.0620997594||Version=EM64W-G09RevC.01|State=1-A|HF=-231.69097 06|RMSD=7.969e-009|RMSF=5.001e-006|Dipole=-0.057324,0.0063904,0.100906 8|Quadrupole=0.4056747,-0.9191895,0.5135149,0.6483266,-0.2868606,-0.03 82608|PG=C01 [X(C6H10)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 21:12:17 2012.