Entering Link 1 = C:\G09W\l1.exe PID= 384. 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 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\KM_COPE_A1_OP.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 -2.10964 -0.09128 0. H -2.46631 -0.59567 0.87365 H -2.46631 -0.59568 -0.87365 C -0.56964 -0.09129 0. H -0.21296 0.41141 -0.87463 H -0.21296 0.4148 0.87267 C -0.05632 -1.54322 0.00282 H -0.75326 -2.35512 0.00495 C -2.62295 1.36066 0. H -1.92601 2.17255 0.00095 C 1.27507 -1.79615 0.00261 H 1.97682 -0.98841 0.00048 H 1.62572 -2.80706 0.00457 C -3.95434 1.61358 -0.0012 H -4.65609 0.80584 -0.00237 H -4.30499 2.62449 -0.00098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(4,7,11) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.8865 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(1,9,14) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.8865 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(7,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(9,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.1112 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.1111 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 59.8889 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 179.8888 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 119.9411 estimate D2E/DX2 ! ! D11 D(2,1,9,14) -60.0589 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -120.0589 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 59.9411 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -0.0589 estimate D2E/DX2 ! ! D15 D(4,1,9,14) 179.9411 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -0.0342 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 179.9658 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -120.0342 estimate D2E/DX2 ! ! D19 D(5,4,7,11) 59.9658 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 119.9658 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -60.0342 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,7,11,13) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,14,15) -0.0131 estimate D2E/DX2 ! ! D27 D(1,9,14,16) 179.9869 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.9869 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -0.0131 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 -2.109635 -0.091276 0.000000 2 1 0 -2.466308 -0.595674 0.873652 3 1 0 -2.466308 -0.595675 -0.873651 4 6 0 -0.569635 -0.091295 -0.000001 5 1 0 -0.212964 0.411408 -0.874630 6 1 0 -0.212962 0.414798 0.872669 7 6 0 -0.056319 -1.543224 0.002816 8 1 0 -0.753256 -2.355120 0.004946 9 6 0 -2.622951 1.360656 0.000000 10 1 0 -1.926014 2.172554 0.000954 11 6 0 1.275069 -1.796152 0.002606 12 1 0 1.976817 -0.988411 0.000482 13 1 0 1.625723 -2.807061 0.004571 14 6 0 -3.954339 1.613583 -0.001204 15 1 0 -4.656087 0.805840 -0.002372 16 1 0 -4.304993 2.624494 -0.000985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468153 1.070000 0.000000 6 H 2.148263 2.469539 3.024610 1.070000 1.747303 7 C 2.514809 2.732078 2.733878 1.540000 2.148263 8 H 2.639086 2.604773 2.608088 2.271265 2.952837 9 C 1.540000 2.148263 2.148263 2.514809 2.733878 10 H 2.271265 2.952390 2.952955 2.639086 2.608222 11 C 3.789832 4.024645 4.025776 2.511867 2.803052 12 H 4.183772 4.545110 4.545296 2.699859 2.742345 13 H 4.618269 4.731833 4.733521 3.492135 3.809502 14 C 2.511867 2.803645 2.802895 3.789832 4.025666 15 H 2.699859 2.743500 2.741988 4.183771 4.545080 16 H 3.492135 3.809887 3.809435 4.618269 4.733467 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.952508 1.070000 0.000000 9 C 2.732077 3.875580 4.159660 0.000000 10 H 2.604639 4.159659 4.677093 1.070000 0.000000 11 C 2.803488 1.355200 2.103938 5.015974 5.098780 12 H 2.743144 2.107479 3.053066 5.164880 5.022329 13 H 3.809821 2.103938 2.421527 5.951564 6.116487 14 C 4.024754 5.015974 5.098780 1.355200 2.103938 15 H 4.545324 5.164880 5.022330 2.107479 3.053066 16 H 4.731886 5.951564 6.116487 2.103938 2.421527 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 6.242836 6.476804 7.118933 0.000000 15 H 6.476804 6.871300 7.246671 1.070000 0.000000 16 H 7.118933 7.246670 8.042090 1.070000 1.852234 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 0.625623 -0.448883 0.000565 2 1 0 0.620818 -1.067185 -0.872694 3 1 0 0.621912 -1.066082 0.874608 4 6 0 -0.625623 0.448883 0.000781 5 1 0 -0.621805 1.065807 0.875018 6 1 0 -0.620924 1.067458 -0.872284 7 6 0 -1.889126 -0.431547 -0.000688 8 1 0 -1.796187 -1.497502 -0.002203 9 6 0 1.889126 0.431547 -0.000783 10 1 0 1.796187 1.497502 -0.002352 11 6 0 -3.118316 0.139117 -0.000070 12 1 0 -3.217587 1.204501 0.001443 13 1 0 -3.992555 -0.477815 -0.001097 14 6 0 3.118316 -0.139117 0.000013 15 1 0 3.217587 -1.204500 0.001793 16 1 0 3.992555 0.477815 -0.001144 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9485109 1.2874027 1.2274310 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 210.5410215006 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) = -231.677576775 A.U. after 11 cycles Convg = 0.5069D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17725 -11.17722 -11.16575 -11.16556 -11.15949 Alpha occ. eigenvalues -- -11.15946 -1.09364 -1.04150 -0.97237 -0.85527 Alpha occ. eigenvalues -- -0.77477 -0.75045 -0.63993 -0.63497 -0.61812 Alpha occ. eigenvalues -- -0.58773 -0.55954 -0.52224 -0.50124 -0.48890 Alpha occ. eigenvalues -- -0.45709 -0.35331 -0.35171 Alpha virt. eigenvalues -- 0.16395 0.19004 0.28281 0.29561 0.30533 Alpha virt. eigenvalues -- 0.31512 0.32407 0.34195 0.36247 0.37102 Alpha virt. eigenvalues -- 0.39508 0.42041 0.45182 0.46743 0.50796 Alpha virt. eigenvalues -- 0.57567 0.57795 0.88754 0.89864 0.94292 Alpha virt. eigenvalues -- 0.95797 0.99955 1.00079 1.03410 1.05544 Alpha virt. eigenvalues -- 1.06816 1.09102 1.09861 1.10195 1.14890 Alpha virt. eigenvalues -- 1.19892 1.22239 1.29198 1.33246 1.34062 Alpha virt. eigenvalues -- 1.37842 1.39302 1.41289 1.41469 1.43953 Alpha virt. eigenvalues -- 1.44142 1.46570 1.59032 1.64475 1.66135 Alpha virt. eigenvalues -- 1.74313 1.76143 2.01678 2.05414 2.15408 Alpha virt. eigenvalues -- 2.63647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.444915 0.387890 0.387869 0.243292 -0.044303 -0.044339 2 H 0.387890 0.489211 -0.023754 -0.044341 0.003148 -0.001905 3 H 0.387869 -0.023754 0.489159 -0.044301 -0.001923 0.003148 4 C 0.243292 -0.044341 -0.044301 5.444915 0.387867 0.387892 5 H -0.044303 0.003148 -0.001923 0.387867 0.489156 -0.023754 6 H -0.044339 -0.001905 0.003148 0.387892 -0.023754 0.489213 7 C -0.075987 -0.000679 -0.000660 0.272345 -0.044578 -0.044595 8 H -0.003184 0.001106 0.001095 -0.033215 0.001589 0.001588 9 C 0.272345 -0.044594 -0.044579 -0.075987 -0.000660 -0.000680 10 H -0.033215 0.001588 0.001590 -0.003184 0.001094 0.001107 11 C 0.003432 0.000055 0.000054 -0.087208 -0.001781 -0.001785 12 H 0.000007 0.000002 0.000002 -0.001118 0.000745 0.000744 13 H -0.000069 0.000000 0.000000 0.002549 -0.000015 -0.000016 14 C -0.087208 -0.001787 -0.001779 0.003432 0.000054 0.000055 15 H -0.001118 0.000743 0.000746 0.000007 0.000002 0.000002 16 H 0.002549 -0.000016 -0.000015 -0.000069 0.000000 0.000000 7 8 9 10 11 12 1 C -0.075987 -0.003184 0.272345 -0.033215 0.003432 0.000007 2 H -0.000679 0.001106 -0.044594 0.001588 0.000055 0.000002 3 H -0.000660 0.001095 -0.044579 0.001590 0.000054 0.000002 4 C 0.272345 -0.033215 -0.075987 -0.003184 -0.087208 -0.001118 5 H -0.044578 0.001589 -0.000660 0.001094 -0.001781 0.000745 6 H -0.044595 0.001588 -0.000680 0.001107 -0.001785 0.000744 7 C 5.282198 0.400205 0.004547 0.000063 0.540955 -0.054170 8 H 0.400205 0.446485 0.000063 0.000002 -0.039639 0.001976 9 C 0.004547 0.000063 5.282198 0.400205 -0.000073 0.000001 10 H 0.000063 0.000002 0.400205 0.446485 -0.000001 0.000000 11 C 0.540955 -0.039639 -0.000073 -0.000001 5.216980 0.400389 12 H -0.054170 0.001976 0.000001 0.000000 0.400389 0.463393 13 H -0.050572 -0.001390 0.000000 0.000000 0.394078 -0.019111 14 C -0.000073 -0.000001 0.540955 -0.039639 0.000000 0.000000 15 H 0.000001 0.000000 -0.054170 0.001976 0.000000 0.000000 16 H 0.000000 0.000000 -0.050572 -0.001390 0.000000 0.000000 13 14 15 16 1 C -0.000069 -0.087208 -0.001118 0.002549 2 H 0.000000 -0.001787 0.000743 -0.000016 3 H 0.000000 -0.001779 0.000746 -0.000015 4 C 0.002549 0.003432 0.000007 -0.000069 5 H -0.000015 0.000054 0.000002 0.000000 6 H -0.000016 0.000055 0.000002 0.000000 7 C -0.050572 -0.000073 0.000001 0.000000 8 H -0.001390 -0.000001 0.000000 0.000000 9 C 0.000000 0.540955 -0.054170 -0.050572 10 H 0.000000 -0.039639 0.001976 -0.001390 11 C 0.394078 0.000000 0.000000 0.000000 12 H -0.019111 0.000000 0.000000 0.000000 13 H 0.464358 0.000000 0.000000 0.000000 14 C 0.000000 5.216980 0.400389 0.394078 15 H 0.000000 0.400389 0.463393 -0.019111 16 H 0.000000 0.394078 -0.019111 0.464358 Mulliken atomic charges: 1 1 C -0.452876 2 H 0.233335 3 H 0.233350 4 C -0.452876 5 H 0.233359 6 H 0.233326 7 C -0.228999 8 H 0.223317 9 C -0.228999 10 H 0.223317 11 C -0.425455 12 H 0.207140 13 H 0.210188 14 C -0.425455 15 H 0.207140 16 H 0.210188 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013809 4 C 0.013809 7 C -0.005682 9 C -0.005682 11 C -0.008127 14 C -0.008127 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 962.8111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2423 YY= -35.9528 ZZ= -42.4330 XY= -0.0400 XZ= 0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0329 YY= 3.2566 ZZ= -3.2237 XY= -0.0400 XZ= 0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0104 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0053 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0058 XYZ= -0.0282 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1106.1700 YYYY= -107.9734 ZZZZ= -56.3850 XXXY= 8.4715 XXXZ= 0.0010 YYYX= -0.4530 YYYZ= -0.0022 ZZZX= -0.0006 ZZZY= 0.0007 XXYY= -196.7985 XXZZ= -235.9048 YYZZ= -27.9654 XXYZ= -0.0054 YYXZ= 0.0015 ZZXY= -2.2144 N-N= 2.105410215006D+02 E-N=-9.591557075802D+02 KE= 2.311335510938D+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 0.014305763 0.034884956 -0.000012051 2 1 -0.004074684 -0.005502639 0.007379586 3 1 -0.004078271 -0.005520431 -0.007364436 4 6 -0.014305836 -0.034884872 0.000059699 5 1 0.004077336 0.005505375 -0.007376048 6 1 0.004075685 0.005517649 0.007367972 7 6 0.060690406 0.010696529 -0.000066970 8 1 -0.004356332 0.000133183 0.000003519 9 6 -0.060690381 -0.010696617 -0.000072062 10 1 0.004356323 -0.000133173 0.000016266 11 6 -0.054769627 0.001364193 0.000026656 12 1 0.004885089 -0.000980759 -0.000002384 13 1 0.005846673 -0.000238648 -0.000000396 14 6 0.054769618 -0.001364157 0.000050371 15 1 -0.004885096 0.000980750 0.000002619 16 1 -0.005846665 0.000238660 -0.000012342 ------------------------------------------------------------------- Cartesian Forces: Max 0.060690406 RMS 0.018821175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043291121 RMS 0.009081377 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.45089078D-02 EMin= 2.36824055D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03260544 RMS(Int)= 0.00060109 Iteration 2 RMS(Cart)= 0.00137366 RMS(Int)= 0.00011012 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00011012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00998 0.00000 0.02579 0.02579 2.04780 R2 2.02201 0.00997 0.00000 0.02579 0.02579 2.04779 R3 2.91018 0.00614 0.00000 0.02050 0.02050 2.93068 R4 2.91018 -0.00625 0.00000 -0.02085 -0.02085 2.88933 R5 2.02201 0.00997 0.00000 0.02579 0.02579 2.04779 R6 2.02201 0.00998 0.00000 0.02579 0.02579 2.04780 R7 2.91018 -0.00625 0.00000 -0.02085 -0.02085 2.88933 R8 2.02201 0.00274 0.00000 0.00707 0.00707 2.02908 R9 2.56096 -0.04329 0.00000 -0.07817 -0.07817 2.48279 R10 2.02201 0.00274 0.00000 0.00707 0.00707 2.02908 R11 2.56096 -0.04329 0.00000 -0.07817 -0.07817 2.48279 R12 2.02201 0.00246 0.00000 0.00637 0.00637 2.02838 R13 2.02201 0.00214 0.00000 0.00554 0.00554 2.02754 R14 2.02201 0.00246 0.00000 0.00637 0.00637 2.02838 R15 2.02201 0.00214 0.00000 0.00554 0.00554 2.02754 A1 1.91063 0.00090 0.00000 -0.01856 -0.01890 1.89173 A2 1.91063 -0.00315 0.00000 -0.00960 -0.00980 1.90084 A3 1.91063 -0.00383 0.00000 -0.01237 -0.01265 1.89798 A4 1.91063 -0.00315 0.00000 -0.00961 -0.00980 1.90083 A5 1.91063 -0.00383 0.00000 -0.01240 -0.01268 1.89795 A6 1.91063 0.01307 0.00000 0.06254 0.06233 1.97296 A7 1.91063 -0.00315 0.00000 -0.00961 -0.00980 1.90083 A8 1.91063 -0.00315 0.00000 -0.00960 -0.00979 1.90084 A9 1.91063 0.01307 0.00000 0.06254 0.06233 1.97296 A10 1.91063 0.00090 0.00000 -0.01856 -0.01890 1.89173 A11 1.91063 -0.00383 0.00000 -0.01240 -0.01268 1.89795 A12 1.91063 -0.00383 0.00000 -0.01236 -0.01264 1.89799 A13 2.09241 -0.01072 0.00000 -0.05072 -0.05072 2.04169 A14 2.09836 0.01457 0.00000 0.06214 0.06214 2.16050 A15 2.09241 -0.00386 0.00000 -0.01142 -0.01142 2.08100 A16 2.09241 -0.01072 0.00000 -0.05072 -0.05072 2.04169 A17 2.09836 0.01457 0.00000 0.06214 0.06214 2.16050 A18 2.09241 -0.00386 0.00000 -0.01142 -0.01142 2.08100 A19 2.09836 0.00217 0.00000 0.01242 0.01242 2.11078 A20 2.09241 0.00442 0.00000 0.02534 0.02534 2.11775 A21 2.09241 -0.00659 0.00000 -0.03776 -0.03776 2.05465 A22 2.09836 0.00217 0.00000 0.01242 0.01242 2.11078 A23 2.09241 0.00442 0.00000 0.02534 0.02534 2.11775 A24 2.09241 -0.00659 0.00000 -0.03776 -0.03776 2.05465 D1 3.13965 0.00001 0.00000 0.00042 0.00042 3.14007 D2 -1.04914 -0.00275 0.00000 -0.03407 -0.03408 -1.08322 D3 1.04526 -0.00137 0.00000 -0.01680 -0.01680 1.02846 D4 1.04526 0.00277 0.00000 0.03491 0.03492 1.08018 D5 3.13965 0.00001 0.00000 0.00042 0.00042 3.14007 D6 -1.04914 0.00139 0.00000 0.01770 0.01770 -1.03144 D7 -1.04914 0.00139 0.00000 0.01769 0.01769 -1.03144 D8 1.04526 -0.00137 0.00000 -0.01680 -0.01681 1.02845 D9 3.13965 0.00001 0.00000 0.00047 0.00047 3.14012 D10 2.09337 0.00179 0.00000 0.01880 0.01873 2.11209 D11 -1.04823 0.00179 0.00000 0.01883 0.01876 -1.02946 D12 -2.09542 -0.00180 0.00000 -0.01910 -0.01902 -2.11445 D13 1.04617 -0.00180 0.00000 -0.01906 -0.01899 1.02718 D14 -0.00103 0.00000 0.00000 -0.00016 -0.00016 -0.00119 D15 3.14056 0.00000 0.00000 -0.00012 -0.00012 3.14044 D16 -0.00060 0.00000 0.00000 -0.00010 -0.00010 -0.00070 D17 3.14100 0.00000 0.00000 -0.00006 -0.00006 3.14093 D18 -2.09499 -0.00180 0.00000 -0.01903 -0.01895 -2.11395 D19 1.04660 -0.00180 0.00000 -0.01899 -0.01892 1.02768 D20 2.09380 0.00179 0.00000 0.01887 0.01879 2.11259 D21 -1.04780 0.00179 0.00000 0.01890 0.01883 -1.02896 D22 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D23 3.14159 0.00000 0.00000 -0.00007 -0.00007 3.14152 D24 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D25 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D26 -0.00023 0.00001 0.00000 0.00013 0.00013 -0.00010 D27 3.14136 0.00001 0.00000 0.00012 0.00012 3.14148 D28 3.14136 0.00001 0.00000 0.00017 0.00017 3.14153 D29 -0.00023 0.00001 0.00000 0.00016 0.00016 -0.00007 Item Value Threshold Converged? Maximum Force 0.043291 0.000450 NO RMS Force 0.009081 0.000300 NO Maximum Displacement 0.102301 0.001800 NO RMS Displacement 0.031674 0.001200 NO Predicted change in Energy=-7.617354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114805 -0.071456 0.000254 2 1 0 -2.479394 -0.589939 0.879201 3 1 0 -2.479359 -0.590308 -0.878486 4 6 0 -0.564465 -0.111114 0.000287 5 1 0 -0.199920 0.406034 -0.879460 6 1 0 -0.199868 0.409070 0.878224 7 6 0 -0.002184 -1.532936 0.002690 8 1 0 -0.712864 -2.337830 0.004741 9 6 0 -2.677086 1.350367 -0.000083 10 1 0 -1.966407 2.155264 0.000882 11 6 0 1.281927 -1.810818 0.002413 12 1 0 2.016005 -1.027716 0.000374 13 1 0 1.633500 -2.824510 0.004222 14 6 0 -3.961197 1.628248 -0.001427 15 1 0 -4.695275 0.845144 -0.002469 16 1 0 -4.312770 2.641942 -0.001513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083650 0.000000 3 H 1.083646 1.757687 0.000000 4 C 1.550848 2.160721 2.160714 0.000000 5 H 2.160713 3.046449 2.487678 1.083646 0.000000 6 H 2.160723 2.488826 3.046451 1.083650 1.757687 7 C 2.568871 2.791788 2.793101 1.528967 2.139367 8 H 2.664941 2.634470 2.637125 2.231660 2.928090 9 C 1.528967 2.139394 2.139370 2.568871 2.793103 10 H 2.231660 2.927582 2.928237 2.664941 2.637287 11 C 3.816173 4.050536 4.051284 2.509613 2.808558 12 H 4.240051 4.601369 4.601306 2.738427 2.782098 13 H 4.650711 4.761805 4.763028 3.491931 3.818211 14 C 2.509613 2.809199 2.808392 3.816173 4.051167 15 H 2.738427 2.783331 2.781764 4.240050 4.601103 16 H 3.491931 3.818635 3.818103 4.650711 4.762941 6 7 8 9 10 6 H 0.000000 7 C 2.139398 0.000000 8 H 2.927729 1.073744 0.000000 9 C 2.791787 3.933007 4.178635 0.000000 10 H 2.634309 4.178635 4.664684 1.073744 0.000000 11 C 2.809032 1.313834 2.063235 5.066249 5.126547 12 H 2.782996 2.080466 3.027069 5.261215 5.098134 13 H 3.818528 2.084137 2.396306 6.000897 6.144712 14 C 4.050651 5.066249 5.126547 1.313834 2.063235 15 H 4.601572 5.261215 5.098134 2.080466 3.027069 16 H 4.761892 6.000897 6.144712 2.084137 2.396306 11 12 13 14 15 11 C 0.000000 12 H 1.073370 0.000000 13 H 1.072930 1.837061 0.000000 14 C 6.270370 6.540726 7.150365 0.000000 15 H 6.540726 6.967703 7.315722 1.073370 0.000000 16 H 7.150365 7.315722 8.077144 1.072930 1.837061 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 0.642507 -0.434128 0.000283 2 1 0 0.637567 -1.068503 -0.878262 3 1 0 0.638418 -1.067676 0.879425 4 6 0 -0.642507 0.434128 0.000503 5 1 0 -0.638306 1.067392 0.879848 6 1 0 -0.637679 1.068786 -0.877838 7 6 0 -1.926090 -0.396627 -0.000577 8 1 0 -1.815132 -1.464622 -0.002024 9 6 0 1.926090 0.396627 -0.000703 10 1 0 1.815132 1.464621 -0.002272 11 6 0 -3.132768 0.123071 0.000123 12 1 0 -3.275431 1.186917 0.001581 13 1 0 -4.007767 -0.497859 -0.000749 14 6 0 3.132768 -0.123071 0.000217 15 1 0 3.275431 -1.186917 0.001841 16 1 0 4.007767 0.497860 -0.000632 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0275383 1.2638114 1.2099332 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 210.6457238898 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) = -231.684877736 A.U. after 10 cycles Convg = 0.7253D-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 0.003814797 0.004967899 -0.000006994 2 1 -0.000537832 -0.002091880 -0.000042336 3 1 -0.000541208 -0.002107638 0.000056494 4 6 -0.003814807 -0.004967878 0.000002406 5 1 0.000540171 0.002107983 0.000051322 6 1 0.000538871 0.002091553 -0.000047476 7 6 -0.004054766 0.004771174 -0.000010858 8 1 -0.002539774 -0.000349163 0.000004837 9 6 0.004054773 -0.004771204 -0.000004473 10 1 0.002539770 0.000349165 0.000008792 11 6 -0.000713976 -0.000165668 -0.000000605 12 1 0.003097517 -0.001112335 -0.000000292 13 1 0.001958814 0.000742483 -0.000002953 14 6 0.000713978 0.000165665 -0.000001998 15 1 -0.003097516 0.001112333 -0.000002771 16 1 -0.001958813 -0.000742487 -0.000003093 ------------------------------------------------------------------- Cartesian Forces: Max 0.004967899 RMS 0.002142556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005066056 RMS 0.001862138 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= -7.30D-03 DEPred=-7.62D-03 R= 9.58D-01 SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D-01 6.7029D-01 Trust test= 9.58D-01 RLast= 2.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01239 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03949 Eigenvalues --- 0.03949 0.05278 0.05317 0.09244 0.09271 Eigenvalues --- 0.12788 0.12788 0.14737 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.21080 0.22000 Eigenvalues --- 0.22021 0.24014 0.28018 0.28519 0.29127 Eigenvalues --- 0.36557 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37391 Eigenvalues --- 0.53930 0.60361 RFO step: Lambda=-9.84274387D-04 EMin= 2.36824030D-03 Quartic linear search produced a step of -0.00981. Iteration 1 RMS(Cart)= 0.01967415 RMS(Int)= 0.00016102 Iteration 2 RMS(Cart)= 0.00017697 RMS(Int)= 0.00001726 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04780 0.00115 -0.00025 0.00495 0.00469 2.05250 R2 2.04779 0.00115 -0.00025 0.00494 0.00469 2.05248 R3 2.93068 -0.00507 -0.00020 -0.01600 -0.01620 2.91447 R4 2.88933 -0.00444 0.00020 -0.01691 -0.01670 2.87263 R5 2.04779 0.00115 -0.00025 0.00494 0.00469 2.05248 R6 2.04780 0.00115 -0.00025 0.00495 0.00469 2.05249 R7 2.88933 -0.00444 0.00020 -0.01691 -0.01670 2.87263 R8 2.02908 0.00194 -0.00007 0.00567 0.00560 2.03468 R9 2.48279 0.00436 0.00077 0.00222 0.00299 2.48578 R10 2.02908 0.00194 -0.00007 0.00567 0.00560 2.03468 R11 2.48279 0.00436 0.00077 0.00222 0.00299 2.48578 R12 2.02838 0.00131 -0.00006 0.00394 0.00387 2.03225 R13 2.02754 -0.00006 -0.00005 0.00025 0.00020 2.02774 R14 2.02838 0.00131 -0.00006 0.00394 0.00387 2.03225 R15 2.02754 -0.00006 -0.00005 0.00025 0.00020 2.02774 A1 1.89173 -0.00146 0.00019 -0.01519 -0.01505 1.87669 A2 1.90084 0.00091 0.00010 0.00130 0.00143 1.90227 A3 1.89798 0.00187 0.00012 0.01177 0.01189 1.90988 A4 1.90083 0.00091 0.00010 0.00131 0.00144 1.90227 A5 1.89795 0.00188 0.00012 0.01182 0.01194 1.90989 A6 1.97296 -0.00407 -0.00061 -0.01145 -0.01203 1.96093 A7 1.90083 0.00091 0.00010 0.00131 0.00144 1.90227 A8 1.90084 0.00091 0.00010 0.00130 0.00143 1.90227 A9 1.97296 -0.00407 -0.00061 -0.01145 -0.01203 1.96093 A10 1.89173 -0.00146 0.00019 -0.01519 -0.01505 1.87669 A11 1.89795 0.00188 0.00012 0.01182 0.01194 1.90989 A12 1.89799 0.00187 0.00012 0.01177 0.01189 1.90988 A13 2.04169 -0.00256 0.00050 -0.01808 -0.01759 2.02410 A14 2.16050 0.00173 -0.00061 0.01237 0.01176 2.17226 A15 2.08100 0.00083 0.00011 0.00571 0.00583 2.08682 A16 2.04169 -0.00256 0.00050 -0.01808 -0.01759 2.02410 A17 2.16050 0.00173 -0.00061 0.01237 0.01176 2.17226 A18 2.08100 0.00083 0.00011 0.00571 0.00583 2.08682 A19 2.11078 0.00267 -0.00012 0.01734 0.01722 2.12799 A20 2.11775 0.00079 -0.00025 0.00674 0.00649 2.12424 A21 2.05465 -0.00346 0.00037 -0.02407 -0.02370 2.03095 A22 2.11078 0.00267 -0.00012 0.01734 0.01722 2.12799 A23 2.11775 0.00079 -0.00025 0.00674 0.00649 2.12424 A24 2.05465 -0.00346 0.00037 -0.02407 -0.02370 2.03095 D1 3.14007 0.00001 0.00000 0.00143 0.00142 3.14150 D2 -1.08322 -0.00071 0.00033 -0.01533 -0.01500 -1.09822 D3 1.02846 -0.00035 0.00016 -0.00699 -0.00682 1.02163 D4 1.08018 0.00072 -0.00034 0.01819 0.01785 1.09803 D5 3.14007 0.00001 0.00000 0.00143 0.00142 3.14150 D6 -1.03144 0.00036 -0.00017 0.00977 0.00960 -1.02183 D7 -1.03144 0.00036 -0.00017 0.00978 0.00960 -1.02184 D8 1.02845 -0.00035 0.00016 -0.00698 -0.00682 1.02163 D9 3.14012 0.00000 0.00000 0.00136 0.00136 3.14148 D10 2.11209 -0.00019 -0.00018 0.00159 0.00137 2.11346 D11 -1.02946 -0.00019 -0.00018 0.00163 0.00142 -1.02805 D12 -2.11445 0.00018 0.00019 -0.00331 -0.00309 -2.11754 D13 1.02718 0.00018 0.00019 -0.00326 -0.00304 1.02414 D14 -0.00119 0.00000 0.00000 -0.00084 -0.00084 -0.00203 D15 3.14044 0.00000 0.00000 -0.00079 -0.00079 3.13965 D16 -0.00070 0.00000 0.00000 -0.00047 -0.00047 -0.00117 D17 3.14093 0.00000 0.00000 -0.00047 -0.00047 3.14046 D18 -2.11395 0.00018 0.00019 -0.00294 -0.00272 -2.11667 D19 1.02768 0.00018 0.00019 -0.00294 -0.00272 1.02496 D20 2.11259 -0.00018 -0.00018 0.00195 0.00174 2.11433 D21 -1.02896 -0.00018 -0.00018 0.00195 0.00174 -1.02723 D22 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D23 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D24 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D25 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D26 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D27 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D28 3.14153 0.00000 0.00000 0.00005 0.00004 3.14158 D29 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00002 Item Value Threshold Converged? Maximum Force 0.005066 0.000450 NO RMS Force 0.001862 0.000300 NO Maximum Displacement 0.054156 0.001800 NO RMS Displacement 0.019693 0.001200 NO Predicted change in Energy=-4.949586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110711 -0.081632 0.001221 2 1 0 -2.470788 -0.612312 0.877811 3 1 0 -2.470929 -0.613981 -0.874290 4 6 0 -0.568559 -0.100937 0.001120 5 1 0 -0.208482 0.429658 -0.875514 6 1 0 -0.208341 0.431498 0.876586 7 6 0 -0.008073 -1.513964 0.002568 8 1 0 -0.733981 -2.309172 0.004595 9 6 0 -2.671197 1.331395 -0.000068 10 1 0 -1.945291 2.126606 0.001087 11 6 0 1.274525 -1.805961 0.001549 12 1 0 2.031640 -1.042221 -0.000500 13 1 0 1.621826 -2.821235 0.002713 14 6 0 -3.953794 1.623390 -0.002353 15 1 0 -4.710909 0.859647 -0.003583 16 1 0 -4.301096 2.638664 -0.003091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086134 0.000000 3 H 1.086127 1.752102 0.000000 4 C 1.542273 2.156054 2.156054 0.000000 5 H 2.156052 3.045961 2.491556 1.086128 0.000000 6 H 2.156056 2.491628 3.045964 1.086133 1.752102 7 C 2.544143 2.764777 2.764870 1.520129 2.142162 8 H 2.618651 2.580376 2.581298 2.214426 2.924369 9 C 1.520129 2.142157 2.142162 2.544143 2.764869 10 H 2.214425 2.923434 2.924620 2.618652 2.581582 11 C 3.799096 4.027406 4.026951 2.510790 2.822506 12 H 4.252272 4.607398 4.606521 2.765331 2.819615 13 H 4.630039 4.732296 4.731993 3.492537 3.832704 14 C 2.510790 2.823536 2.822231 3.799096 4.026756 15 H 2.765331 2.821642 2.819081 4.252271 4.606192 16 H 3.492537 3.833388 3.832518 4.630039 4.731841 6 7 8 9 10 6 H 0.000000 7 C 2.142157 0.000000 8 H 2.923686 1.076709 0.000000 9 C 2.764778 3.897218 4.123901 0.000000 10 H 2.580094 4.123902 4.598197 1.076709 0.000000 11 C 2.823261 1.315417 2.070586 5.041005 5.082548 12 H 2.821107 2.093557 3.042014 5.267897 5.085022 13 H 3.833202 2.089385 2.410817 5.972805 6.099628 14 C 4.027599 5.041004 5.082547 1.315417 2.070586 15 H 4.607725 5.267896 5.085021 2.093557 3.042014 16 H 4.732447 5.972805 6.099627 2.089385 2.410817 11 12 13 14 15 11 C 0.000000 12 H 1.075419 0.000000 13 H 1.073034 1.825609 0.000000 14 C 6.252662 6.552168 7.130376 0.000000 15 H 6.552168 7.005647 7.324785 1.075419 0.000000 16 H 7.130376 7.324785 8.055529 1.073034 1.825609 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 0.634135 -0.438777 -0.000697 2 1 0 0.619711 -1.080465 -0.876891 3 1 0 0.619949 -1.080848 0.875211 4 6 0 -0.634135 0.438777 -0.000338 5 1 0 -0.619760 1.080395 0.875900 6 1 0 -0.619899 1.080917 -0.876202 7 6 0 -1.909509 -0.388394 -0.000492 8 1 0 -1.778409 -1.457091 -0.001955 9 6 0 1.909509 0.388394 -0.000701 10 1 0 1.778410 1.457090 -0.002422 11 6 0 -3.124158 0.116528 0.000977 12 1 0 -3.298926 1.177650 0.002492 13 1 0 -3.995358 -0.509900 0.000734 14 6 0 3.124158 -0.116527 0.001133 15 1 0 3.298926 -1.177650 0.002896 16 1 0 3.995358 0.509901 0.000950 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0892251 1.2744638 1.2197842 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 211.1404892855 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) = -231.685386406 A.U. after 10 cycles Convg = 0.3180D-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 -0.000030244 0.000504874 -0.000008633 2 1 0.000015708 -0.000176454 -0.000387687 3 1 0.000007987 -0.000179800 0.000397055 4 6 0.000030241 -0.000504867 -0.000007398 5 1 -0.000009504 0.000180276 0.000395148 6 1 -0.000014196 0.000175997 -0.000389589 7 6 -0.000870431 0.000702717 -0.000000173 8 1 0.000450950 -0.000108911 0.000004525 9 6 0.000870433 -0.000702742 0.000002588 10 1 -0.000450950 0.000108917 0.000005457 11 6 0.000418399 -0.000327771 -0.000003731 12 1 -0.000009866 -0.000262502 0.000000160 13 1 0.000236408 -0.000091025 0.000000073 14 6 -0.000418396 0.000327765 -0.000006530 15 1 0.000009871 0.000262502 -0.000002041 16 1 -0.000236410 0.000091025 0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870433 RMS 0.000323394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000780089 RMS 0.000241543 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= -5.09D-04 DEPred=-4.95D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 7.73D-02 DXNew= 8.4853D-01 2.3187D-01 Trust test= 1.03D+00 RLast= 7.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01254 0.01254 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03982 Eigenvalues --- 0.03982 0.05012 0.05325 0.09147 0.09150 Eigenvalues --- 0.12735 0.12735 0.14422 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16428 0.20426 0.21970 Eigenvalues --- 0.22000 0.24137 0.28371 0.28519 0.30147 Eigenvalues --- 0.37032 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37269 0.37569 Eigenvalues --- 0.53930 0.59710 RFO step: Lambda=-2.06576133D-05 EMin= 2.36805837D-03 Quartic linear search produced a step of 0.02771. Iteration 1 RMS(Cart)= 0.00324221 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05250 -0.00023 0.00013 -0.00062 -0.00049 2.05201 R2 2.05248 -0.00023 0.00013 -0.00063 -0.00050 2.05198 R3 2.91447 0.00023 -0.00045 0.00100 0.00055 2.91502 R4 2.87263 0.00016 -0.00046 0.00067 0.00020 2.87283 R5 2.05248 -0.00023 0.00013 -0.00063 -0.00050 2.05199 R6 2.05249 -0.00023 0.00013 -0.00062 -0.00049 2.05200 R7 2.87263 0.00016 -0.00046 0.00067 0.00020 2.87283 R8 2.03468 -0.00022 0.00016 -0.00064 -0.00049 2.03420 R9 2.48578 0.00078 0.00008 0.00131 0.00139 2.48717 R10 2.03468 -0.00022 0.00016 -0.00064 -0.00049 2.03420 R11 2.48578 0.00078 0.00008 0.00131 0.00139 2.48717 R12 2.03225 -0.00019 0.00011 -0.00055 -0.00044 2.03181 R13 2.02774 0.00016 0.00001 0.00046 0.00046 2.02820 R14 2.03225 -0.00019 0.00011 -0.00055 -0.00044 2.03181 R15 2.02774 0.00016 0.00001 0.00046 0.00046 2.02820 A1 1.87669 -0.00019 -0.00042 -0.00376 -0.00418 1.87251 A2 1.90227 -0.00003 0.00004 -0.00025 -0.00022 1.90205 A3 1.90988 0.00008 0.00033 0.00127 0.00160 1.91148 A4 1.90227 -0.00003 0.00004 -0.00023 -0.00019 1.90208 A5 1.90989 0.00008 0.00033 0.00130 0.00163 1.91152 A6 1.96093 0.00008 -0.00033 0.00142 0.00109 1.96202 A7 1.90227 -0.00003 0.00004 -0.00023 -0.00019 1.90208 A8 1.90227 -0.00003 0.00004 -0.00025 -0.00021 1.90206 A9 1.96093 0.00008 -0.00033 0.00142 0.00109 1.96202 A10 1.87669 -0.00019 -0.00042 -0.00376 -0.00418 1.87251 A11 1.90989 0.00008 0.00033 0.00130 0.00163 1.91152 A12 1.90988 0.00008 0.00033 0.00127 0.00160 1.91148 A13 2.02410 0.00013 -0.00049 0.00136 0.00087 2.02497 A14 2.17226 0.00057 0.00033 0.00269 0.00301 2.17528 A15 2.08682 -0.00070 0.00016 -0.00405 -0.00388 2.08294 A16 2.02410 0.00013 -0.00049 0.00136 0.00087 2.02497 A17 2.17226 0.00057 0.00033 0.00269 0.00301 2.17528 A18 2.08682 -0.00070 0.00016 -0.00405 -0.00388 2.08294 A19 2.12799 0.00011 0.00048 0.00061 0.00108 2.12908 A20 2.12424 0.00014 0.00018 0.00092 0.00110 2.12534 A21 2.03095 -0.00025 -0.00066 -0.00152 -0.00218 2.02877 A22 2.12799 0.00011 0.00048 0.00061 0.00108 2.12908 A23 2.12424 0.00014 0.00018 0.00092 0.00110 2.12534 A24 2.03095 -0.00025 -0.00066 -0.00152 -0.00218 2.02877 D1 3.14150 0.00000 0.00004 0.00009 0.00013 -3.14155 D2 -1.09822 -0.00026 -0.00042 -0.00468 -0.00509 -1.10331 D3 1.02163 -0.00013 -0.00019 -0.00232 -0.00250 1.01913 D4 1.09803 0.00026 0.00049 0.00487 0.00536 1.10339 D5 3.14150 0.00000 0.00004 0.00009 0.00013 -3.14155 D6 -1.02183 0.00013 0.00027 0.00246 0.00272 -1.01911 D7 -1.02184 0.00013 0.00027 0.00245 0.00272 -1.01912 D8 1.02163 -0.00013 -0.00019 -0.00232 -0.00251 1.01912 D9 3.14148 0.00000 0.00004 0.00005 0.00008 3.14156 D10 2.11346 0.00006 0.00004 -0.00050 -0.00047 2.11300 D11 -1.02805 0.00006 0.00004 -0.00051 -0.00047 -1.02851 D12 -2.11754 -0.00007 -0.00009 -0.00355 -0.00364 -2.12118 D13 1.02414 -0.00007 -0.00008 -0.00356 -0.00364 1.02050 D14 -0.00203 0.00000 -0.00002 -0.00200 -0.00203 -0.00405 D15 3.13965 0.00000 -0.00002 -0.00201 -0.00203 3.13762 D16 -0.00117 0.00000 -0.00001 -0.00120 -0.00122 -0.00239 D17 3.14046 0.00000 -0.00001 -0.00118 -0.00119 3.13927 D18 -2.11667 -0.00007 -0.00008 -0.00275 -0.00283 -2.11950 D19 1.02496 -0.00007 -0.00008 -0.00273 -0.00280 1.02216 D20 2.11433 0.00006 0.00005 0.00030 0.00035 2.11468 D21 -1.02723 0.00006 0.00005 0.00032 0.00037 -1.02686 D22 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00010 D23 3.14153 0.00000 0.00000 -0.00002 -0.00002 3.14151 D24 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D25 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D26 -0.00010 0.00000 0.00000 -0.00007 -0.00007 -0.00017 D27 3.14149 0.00000 0.00000 -0.00004 -0.00004 3.14145 D28 3.14158 0.00000 0.00000 -0.00007 -0.00007 3.14151 D29 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00005 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.008234 0.001800 NO RMS Displacement 0.003242 0.001200 NO Predicted change in Energy=-1.074258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110858 -0.081681 0.002051 2 1 0 -2.470452 -0.614463 0.877243 3 1 0 -2.470956 -0.616374 -0.871752 4 6 0 -0.568413 -0.100887 0.001654 5 1 0 -0.208796 0.431920 -0.873500 6 1 0 -0.208339 0.433781 0.875494 7 6 0 -0.006259 -1.513366 0.003043 8 1 0 -0.730382 -2.309848 0.006416 9 6 0 -2.673012 1.330799 0.000705 10 1 0 -1.948893 2.127285 0.003585 11 6 0 1.276508 -1.807918 0.000500 12 1 0 2.035703 -1.046579 -0.002918 13 1 0 1.623114 -2.823690 0.001718 14 6 0 -3.955776 1.625346 -0.003561 15 1 0 -4.714967 0.864001 -0.006621 16 1 0 -4.302382 2.641117 -0.004206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085875 0.000000 3 H 1.085864 1.748996 0.000000 4 C 1.542565 2.155961 2.155977 0.000000 5 H 2.155973 3.045506 2.493250 1.085865 0.000000 6 H 2.155965 2.493185 3.045510 1.085873 1.748996 7 C 2.545400 2.764869 2.764886 1.520236 2.143243 8 H 2.621157 2.580798 2.582370 2.214897 2.926363 9 C 1.520236 2.143220 2.143243 2.545400 2.764883 10 H 2.214897 2.924463 2.926847 2.621160 2.582920 11 C 3.801861 4.028986 4.027914 2.513503 2.826107 12 H 4.257349 4.611598 4.609764 2.770519 2.825181 13 H 4.632619 4.733340 4.732505 3.495204 3.836782 14 C 2.513503 2.828205 2.825553 3.801859 4.027520 15 H 2.770519 2.829297 2.824101 4.257345 4.609095 16 H 3.495204 3.838192 3.836406 4.632617 4.732195 6 7 8 9 10 6 H 0.000000 7 C 2.143220 0.000000 8 H 2.924949 1.076452 0.000000 9 C 2.764871 3.898827 4.126519 0.000000 10 H 2.580254 4.126521 4.601406 1.076452 0.000000 11 C 2.827650 1.316153 2.068714 5.044825 5.088128 12 H 2.828214 2.094644 3.040915 5.274840 5.094159 13 H 3.837815 2.090886 2.408941 5.976326 6.105030 14 C 4.029374 5.044824 5.088126 1.316153 2.068714 15 H 4.612257 5.274837 5.094155 2.094644 3.040915 16 H 4.733645 5.976325 6.105028 2.090886 2.408941 11 12 13 14 15 11 C 0.000000 12 H 1.075187 0.000000 13 H 1.073279 1.824384 0.000000 14 C 6.258125 6.560259 7.135682 0.000000 15 H 6.560258 7.015830 7.332831 1.075187 0.000000 16 H 7.135682 7.332832 8.060748 1.073279 1.824384 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 0.634237 -0.438885 -0.001522 2 1 0 0.618223 -1.081936 -0.876366 3 1 0 0.618610 -1.082868 0.872629 4 6 0 -0.634236 0.438885 -0.000801 5 1 0 -0.618227 1.081971 0.874007 6 1 0 -0.618605 1.082833 -0.874989 7 6 0 -1.910632 -0.386908 -0.000965 8 1 0 -1.781697 -1.455606 -0.003857 9 6 0 1.910633 0.386907 -0.001399 10 1 0 1.781699 1.455604 -0.004761 11 6 0 -3.126912 0.115998 0.002067 12 1 0 -3.304792 1.176364 0.005038 13 1 0 -3.997815 -0.511263 0.001718 14 6 0 3.126911 -0.115997 0.002378 15 1 0 3.304789 -1.176362 0.005884 16 1 0 3.997814 0.511263 0.002153 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1207533 1.2724023 1.2179376 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 211.0515123286 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) = -231.685395616 A.U. after 9 cycles Convg = 0.4565D-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 -0.000186301 0.000015996 -0.000015162 2 1 -0.000008791 0.000045164 0.000051387 3 1 -0.000023440 0.000041062 -0.000033065 4 6 0.000186276 -0.000015936 -0.000013986 5 1 0.000020101 -0.000041893 -0.000036155 6 1 0.000012121 -0.000044287 0.000048283 7 6 0.000017278 0.000169518 -0.000002376 8 1 0.000027425 -0.000058750 0.000008582 9 6 -0.000017250 -0.000169617 -0.000006039 10 1 -0.000027435 0.000058750 0.000015416 11 6 -0.000173788 0.000134170 -0.000006331 12 1 0.000000558 0.000015654 -0.000002694 13 1 -0.000096938 0.000002712 0.000002478 14 6 0.000173800 -0.000134181 -0.000011050 15 1 -0.000000544 -0.000015652 -0.000003377 16 1 0.000096929 -0.000002708 0.000004089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186301 RMS 0.000074877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000328123 RMS 0.000088061 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= -9.21D-06 DEPred=-1.07D-05 R= 8.57D-01 SS= 1.41D+00 RLast= 1.60D-02 DXNew= 8.4853D-01 4.7876D-02 Trust test= 8.57D-01 RLast= 1.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00237 0.01251 0.01251 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03965 Eigenvalues --- 0.03965 0.05273 0.05320 0.09161 0.09234 Eigenvalues --- 0.12747 0.12747 0.13952 0.15529 0.16000 Eigenvalues --- 0.16000 0.16000 0.16326 0.19890 0.21962 Eigenvalues --- 0.22000 0.24286 0.28519 0.28821 0.32380 Eigenvalues --- 0.36993 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37291 0.38327 Eigenvalues --- 0.53930 0.63312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.91777729D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87691 0.12309 Iteration 1 RMS(Cart)= 0.00250072 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05201 0.00002 0.00006 -0.00004 0.00002 2.05203 R2 2.05198 0.00001 0.00006 -0.00006 0.00000 2.05199 R3 2.91502 -0.00001 -0.00007 0.00010 0.00003 2.91505 R4 2.87283 -0.00033 -0.00002 -0.00097 -0.00099 2.87184 R5 2.05199 0.00002 0.00006 -0.00006 0.00001 2.05199 R6 2.05200 0.00002 0.00006 -0.00004 0.00002 2.05202 R7 2.87283 -0.00033 -0.00002 -0.00097 -0.00099 2.87184 R8 2.03420 0.00003 0.00006 -0.00004 0.00002 2.03422 R9 2.48717 -0.00030 -0.00017 -0.00024 -0.00041 2.48676 R10 2.03420 0.00003 0.00006 -0.00004 0.00002 2.03422 R11 2.48717 -0.00030 -0.00017 -0.00024 -0.00041 2.48676 R12 2.03181 0.00001 0.00005 -0.00006 0.00000 2.03180 R13 2.02820 -0.00003 -0.00006 0.00001 -0.00005 2.02816 R14 2.03181 0.00001 0.00005 -0.00006 0.00000 2.03180 R15 2.02820 -0.00003 -0.00006 0.00001 -0.00005 2.02816 A1 1.87251 0.00001 0.00051 -0.00026 0.00025 1.87276 A2 1.90205 0.00005 0.00003 0.00021 0.00024 1.90229 A3 1.91148 0.00001 -0.00020 0.00008 -0.00011 1.91136 A4 1.90208 0.00005 0.00002 0.00025 0.00028 1.90236 A5 1.91152 0.00001 -0.00020 0.00012 -0.00008 1.91144 A6 1.96202 -0.00012 -0.00013 -0.00040 -0.00054 1.96148 A7 1.90208 0.00005 0.00002 0.00024 0.00027 1.90234 A8 1.90206 0.00005 0.00003 0.00022 0.00025 1.90231 A9 1.96202 -0.00012 -0.00013 -0.00040 -0.00054 1.96148 A10 1.87251 0.00001 0.00051 -0.00026 0.00025 1.87276 A11 1.91152 0.00001 -0.00020 0.00012 -0.00008 1.91143 A12 1.91148 0.00001 -0.00020 0.00009 -0.00011 1.91137 A13 2.02497 0.00010 -0.00011 0.00066 0.00055 2.02552 A14 2.17528 -0.00008 -0.00037 0.00027 -0.00010 2.17518 A15 2.08294 -0.00002 0.00048 -0.00093 -0.00045 2.08248 A16 2.02497 0.00010 -0.00011 0.00066 0.00055 2.02552 A17 2.17528 -0.00008 -0.00037 0.00027 -0.00010 2.17518 A18 2.08294 -0.00002 0.00048 -0.00093 -0.00045 2.08249 A19 2.12908 0.00005 -0.00013 0.00046 0.00032 2.12940 A20 2.12534 -0.00012 -0.00014 -0.00042 -0.00056 2.12478 A21 2.02877 0.00007 0.00027 -0.00003 0.00024 2.02901 A22 2.12908 0.00005 -0.00013 0.00046 0.00032 2.12940 A23 2.12534 -0.00012 -0.00014 -0.00042 -0.00056 2.12478 A24 2.02877 0.00007 0.00027 -0.00003 0.00024 2.02901 D1 -3.14155 0.00000 -0.00002 0.00003 0.00002 -3.14154 D2 -1.10331 0.00007 0.00063 -0.00002 0.00061 -1.10270 D3 1.01913 0.00003 0.00031 -0.00002 0.00029 1.01942 D4 1.10339 -0.00007 -0.00066 0.00008 -0.00057 1.10281 D5 -3.14155 0.00000 -0.00002 0.00003 0.00002 -3.14154 D6 -1.01911 -0.00003 -0.00034 0.00003 -0.00030 -1.01942 D7 -1.01912 -0.00003 -0.00033 0.00002 -0.00031 -1.01943 D8 1.01912 0.00003 0.00031 -0.00003 0.00028 1.01940 D9 3.14156 0.00000 -0.00001 -0.00003 -0.00004 3.14152 D10 2.11300 -0.00002 0.00006 -0.00398 -0.00392 2.10908 D11 -1.02851 -0.00002 0.00006 -0.00382 -0.00376 -1.03228 D12 -2.12118 0.00000 0.00045 -0.00418 -0.00373 -2.12490 D13 1.02050 0.00000 0.00045 -0.00402 -0.00357 1.01693 D14 -0.00405 -0.00001 0.00025 -0.00404 -0.00379 -0.00785 D15 3.13762 -0.00001 0.00025 -0.00388 -0.00363 3.13399 D16 -0.00239 -0.00001 0.00015 -0.00242 -0.00227 -0.00466 D17 3.13927 0.00000 0.00015 -0.00235 -0.00220 3.13707 D18 -2.11950 0.00000 0.00035 -0.00255 -0.00220 -2.12170 D19 1.02216 0.00000 0.00034 -0.00247 -0.00213 1.02003 D20 2.11468 -0.00002 -0.00004 -0.00235 -0.00239 2.11228 D21 -1.02686 -0.00002 -0.00005 -0.00228 -0.00232 -1.02918 D22 -0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00021 D23 3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14141 D24 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14152 D25 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D26 -0.00017 0.00000 0.00001 -0.00019 -0.00018 -0.00035 D27 3.14145 0.00000 0.00000 -0.00019 -0.00019 3.14126 D28 3.14151 0.00000 0.00001 -0.00003 -0.00002 3.14149 D29 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00008 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.010480 0.001800 NO RMS Displacement 0.002501 0.001200 NO Predicted change in Energy=-9.256461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110870 -0.081969 0.003441 2 1 0 -2.470219 -0.614449 0.878932 3 1 0 -2.471340 -0.616620 -0.870236 4 6 0 -0.568404 -0.100597 0.002532 5 1 0 -0.209006 0.431913 -0.872897 6 1 0 -0.207983 0.434023 0.876271 7 6 0 -0.006671 -1.512679 0.003962 8 1 0 -0.730481 -2.309447 0.009904 9 6 0 -2.672603 1.330112 0.002108 10 1 0 -1.948803 2.126888 0.008314 11 6 0 1.275855 -1.807268 -0.001345 12 1 0 2.035332 -1.046230 -0.007417 13 1 0 1.621822 -2.823231 0.000134 14 6 0 -3.955118 1.624694 -0.005702 15 1 0 -4.714584 0.863648 -0.012167 16 1 0 -4.301086 2.640657 -0.005984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085886 0.000000 3 H 1.085865 1.749169 0.000000 4 C 1.542579 2.156159 2.156193 0.000000 5 H 2.156184 3.045794 2.493508 1.085868 0.000000 6 H 2.156167 2.493393 3.045804 1.085883 1.749169 7 C 2.544521 2.764319 2.764369 1.519711 2.142723 8 H 2.620529 2.579713 2.582808 2.214800 2.926829 9 C 1.519711 2.142684 2.142723 2.544520 2.764364 10 H 2.214800 2.923144 2.927752 2.620539 2.583867 11 C 3.800867 4.028744 4.026671 2.512774 2.824597 12 H 4.256866 4.612162 4.608591 2.770156 2.823299 13 H 4.631146 4.732420 4.730819 3.494257 3.835372 14 C 2.512774 2.828649 2.823563 3.800859 4.025929 15 H 2.770156 2.831254 2.821280 4.256853 4.607329 16 H 3.494256 3.838080 3.834678 4.631141 4.730244 6 7 8 9 10 6 H 0.000000 7 C 2.142685 0.000000 8 H 2.924076 1.076464 0.000000 9 C 2.764324 3.897263 4.125323 0.000000 10 H 2.578680 4.125329 4.600584 1.076464 0.000000 11 C 2.827609 1.315935 2.068259 5.043163 5.086855 12 H 2.829226 2.094632 3.040681 5.273685 5.093355 13 H 3.837383 2.090347 2.407779 5.974307 6.103532 14 C 4.029465 5.043157 5.086845 1.315935 2.068259 15 H 4.613388 5.273674 5.093338 2.094631 3.040681 16 H 4.732980 5.974303 6.103524 2.090347 2.407779 11 12 13 14 15 11 C 0.000000 12 H 1.075184 0.000000 13 H 1.073255 1.824494 0.000000 14 C 6.256314 6.558912 7.133465 0.000000 15 H 6.558908 7.014915 7.330980 1.075184 0.000000 16 H 7.133466 7.330985 8.058222 1.073255 1.824494 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 0.634112 -0.439079 -0.002907 2 1 0 0.618124 -1.081620 -0.878141 3 1 0 0.618859 -1.083369 0.871027 4 6 0 -0.634110 0.439078 -0.001552 5 1 0 -0.618143 1.081672 0.873621 6 1 0 -0.618835 1.083313 -0.875547 7 6 0 -1.909870 -0.386730 -0.001878 8 1 0 -1.781276 -1.455471 -0.007489 9 6 0 1.909871 0.386729 -0.002678 10 1 0 1.781283 1.455465 -0.009215 11 6 0 -3.126010 0.115914 0.003988 12 1 0 -3.304374 1.176185 0.009762 13 1 0 -3.996457 -0.511938 0.003286 14 6 0 3.126007 -0.115911 0.004574 15 1 0 3.304365 -1.176177 0.011336 16 1 0 3.996454 0.511941 0.004078 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1187358 1.2731650 1.2186381 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 211.0922475377 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) = -231.685396784 A.U. after 9 cycles Convg = 0.4139D-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 -0.000036264 0.000036579 -0.000031786 2 1 0.000034802 0.000012878 0.000041350 3 1 0.000007374 0.000003803 -0.000005823 4 6 0.000036179 -0.000036310 -0.000028263 5 1 -0.000013467 -0.000005218 -0.000011862 6 1 -0.000028737 -0.000011338 0.000035253 7 6 -0.000033764 0.000012546 -0.000001709 8 1 -0.000012335 -0.000011595 0.000016895 9 6 0.000033825 -0.000012906 -0.000003056 10 1 0.000012321 0.000011559 0.000026988 11 6 0.000086907 -0.000013356 -0.000013649 12 1 -0.000003157 0.000013433 -0.000004566 13 1 -0.000021407 -0.000002727 0.000003888 14 6 -0.000086878 0.000013331 -0.000021744 15 1 0.000003217 -0.000013412 -0.000007802 16 1 0.000021384 0.000002733 0.000005886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086907 RMS 0.000026845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061429 RMS 0.000018928 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= -1.17D-06 DEPred=-9.26D-07 R= 1.26D+00 SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2965D-02 Trust test= 1.26D+00 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00109 0.00237 0.00237 0.01249 0.01250 Eigenvalues --- 0.02672 0.02681 0.02681 0.02681 0.03966 Eigenvalues --- 0.03969 0.05235 0.05320 0.09156 0.09344 Eigenvalues --- 0.12743 0.12744 0.14509 0.15563 0.16000 Eigenvalues --- 0.16000 0.16000 0.16247 0.20339 0.21962 Eigenvalues --- 0.22000 0.24557 0.28519 0.28850 0.36700 Eigenvalues --- 0.36931 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37297 0.40234 Eigenvalues --- 0.53930 0.73585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.20412678D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23534 -0.28984 0.05450 Iteration 1 RMS(Cart)= 0.01018873 RMS(Int)= 0.00004691 Iteration 2 RMS(Cart)= 0.00006537 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05203 0.00002 0.00003 0.00001 0.00004 2.05206 R2 2.05199 0.00000 0.00003 -0.00007 -0.00004 2.05194 R3 2.91505 0.00001 -0.00002 0.00014 0.00012 2.91517 R4 2.87184 0.00001 -0.00024 -0.00104 -0.00128 2.87056 R5 2.05199 0.00000 0.00003 -0.00006 -0.00003 2.05196 R6 2.05202 0.00001 0.00003 -0.00001 0.00003 2.05205 R7 2.87184 0.00001 -0.00024 -0.00103 -0.00128 2.87056 R8 2.03422 0.00002 0.00003 0.00002 0.00005 2.03427 R9 2.48676 0.00006 -0.00017 -0.00006 -0.00024 2.48652 R10 2.03422 0.00002 0.00003 0.00002 0.00005 2.03427 R11 2.48676 0.00006 -0.00017 -0.00006 -0.00024 2.48652 R12 2.03180 0.00001 0.00002 -0.00004 -0.00002 2.03178 R13 2.02816 0.00000 -0.00004 0.00001 -0.00003 2.02813 R14 2.03180 0.00001 0.00002 -0.00004 -0.00002 2.03178 R15 2.02816 0.00000 -0.00004 0.00001 -0.00003 2.02813 A1 1.87276 0.00003 0.00029 -0.00005 0.00023 1.87300 A2 1.90229 -0.00003 0.00007 -0.00008 -0.00001 1.90228 A3 1.91136 -0.00001 -0.00011 0.00007 -0.00004 1.91132 A4 1.90236 -0.00003 0.00008 0.00005 0.00012 1.90248 A5 1.91144 -0.00001 -0.00011 0.00022 0.00011 1.91155 A6 1.96148 0.00005 -0.00019 -0.00019 -0.00038 1.96110 A7 1.90234 -0.00003 0.00007 0.00002 0.00009 1.90244 A8 1.90231 -0.00003 0.00007 -0.00006 0.00001 1.90232 A9 1.96148 0.00005 -0.00019 -0.00019 -0.00038 1.96111 A10 1.87276 0.00003 0.00029 -0.00005 0.00023 1.87300 A11 1.91143 -0.00001 -0.00011 0.00021 0.00010 1.91153 A12 1.91137 -0.00001 -0.00011 0.00008 -0.00003 1.91133 A13 2.02552 0.00000 0.00008 0.00072 0.00081 2.02633 A14 2.17518 -0.00001 -0.00019 0.00034 0.00015 2.17533 A15 2.08248 0.00000 0.00011 -0.00107 -0.00096 2.08152 A16 2.02552 0.00000 0.00008 0.00072 0.00080 2.02633 A17 2.17518 -0.00001 -0.00019 0.00034 0.00015 2.17533 A18 2.08249 0.00000 0.00011 -0.00106 -0.00096 2.08153 A19 2.12940 0.00000 0.00002 0.00053 0.00055 2.12995 A20 2.12478 -0.00002 -0.00019 -0.00060 -0.00079 2.12398 A21 2.02901 0.00002 0.00017 0.00007 0.00024 2.02925 A22 2.12940 0.00000 0.00002 0.00053 0.00055 2.12995 A23 2.12478 -0.00002 -0.00019 -0.00060 -0.00079 2.12398 A24 2.02901 0.00002 0.00017 0.00007 0.00024 2.02925 D1 -3.14154 0.00000 0.00000 0.00010 0.00010 -3.14144 D2 -1.10270 0.00000 0.00042 0.00002 0.00044 -1.10226 D3 1.01942 0.00000 0.00020 -0.00005 0.00016 1.01958 D4 1.10281 0.00000 -0.00043 0.00018 -0.00024 1.10257 D5 -3.14154 0.00000 0.00000 0.00010 0.00010 -3.14144 D6 -1.01942 0.00000 -0.00022 0.00004 -0.00018 -1.01960 D7 -1.01943 0.00000 -0.00022 0.00001 -0.00022 -1.01965 D8 1.01940 0.00000 0.00020 -0.00008 0.00013 1.01953 D9 3.14152 0.00000 -0.00001 -0.00014 -0.00016 3.14137 D10 2.10908 -0.00003 -0.00090 -0.01515 -0.01605 2.09302 D11 -1.03228 -0.00003 -0.00086 -0.01477 -0.01563 -1.04790 D12 -2.12490 -0.00001 -0.00068 -0.01505 -0.01573 -2.14063 D13 1.01693 -0.00001 -0.00064 -0.01466 -0.01531 1.00162 D14 -0.00785 -0.00002 -0.00078 -0.01497 -0.01575 -0.02360 D15 3.13399 -0.00002 -0.00074 -0.01458 -0.01533 3.11866 D16 -0.00466 -0.00001 -0.00047 -0.00910 -0.00957 -0.01423 D17 3.13707 -0.00001 -0.00045 -0.00885 -0.00931 3.12776 D18 -2.12170 0.00000 -0.00036 -0.00914 -0.00950 -2.13120 D19 1.02003 0.00000 -0.00035 -0.00890 -0.00924 1.01078 D20 2.11228 -0.00002 -0.00058 -0.00924 -0.00982 2.10246 D21 -1.02918 -0.00002 -0.00057 -0.00900 -0.00956 -1.03874 D22 -0.00021 0.00000 -0.00003 -0.00040 -0.00043 -0.00064 D23 3.14141 0.00000 -0.00002 -0.00036 -0.00038 3.14102 D24 3.14152 0.00000 -0.00001 -0.00015 -0.00016 3.14136 D25 -0.00005 0.00000 -0.00001 -0.00011 -0.00011 -0.00016 D26 -0.00035 -0.00001 -0.00004 -0.00065 -0.00069 -0.00104 D27 3.14126 -0.00001 -0.00004 -0.00057 -0.00061 3.14065 D28 3.14149 -0.00001 0.00000 -0.00025 -0.00025 3.14124 D29 -0.00008 0.00000 0.00000 -0.00017 -0.00018 -0.00026 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.044047 0.001800 NO RMS Displacement 0.010190 0.001200 NO Predicted change in Energy=-1.247485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110918 -0.082240 0.009322 2 1 0 -2.468848 -0.614146 0.885766 3 1 0 -2.472537 -0.617392 -0.863544 4 6 0 -0.568386 -0.100329 0.006270 5 1 0 -0.210307 0.431656 -0.869997 6 1 0 -0.206916 0.434747 0.879313 7 6 0 -0.006941 -1.511797 0.007840 8 1 0 -0.730039 -2.309092 0.024560 9 6 0 -2.672361 1.329227 0.008070 10 1 0 -1.949347 2.126523 0.028092 11 6 0 1.275295 -1.806650 -0.009138 12 1 0 2.035209 -1.046233 -0.026349 13 1 0 1.620278 -2.822928 -0.006609 14 6 0 -3.954508 1.624078 -0.014687 15 1 0 -4.714332 0.863662 -0.035476 16 1 0 -4.299503 2.640355 -0.013584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085906 0.000000 3 H 1.085842 1.749317 0.000000 4 C 1.542641 2.156218 2.156322 0.000000 5 H 2.156296 3.045885 2.493637 1.085851 0.000000 6 H 2.156243 2.493301 3.045913 1.085896 1.749317 7 C 2.543689 2.763606 2.763772 1.519034 2.142187 8 H 2.620292 2.576427 2.585900 2.214747 2.929515 9 C 1.519033 2.142071 2.142188 2.543688 2.763756 10 H 2.214744 2.918348 2.932203 2.620382 2.589092 11 C 3.800049 4.030078 4.023753 2.512156 2.821012 12 H 4.256868 4.615753 4.604842 2.770289 2.817488 13 H 4.629627 4.732441 4.727564 3.493274 3.832597 14 C 2.512155 2.833311 2.817976 3.799979 4.021501 15 H 2.770289 2.841620 2.811558 4.256746 4.601010 16 H 3.493273 3.840821 3.830555 4.629576 4.725814 6 7 8 9 10 6 H 0.000000 7 C 2.142075 0.000000 8 H 2.921115 1.076490 0.000000 9 C 2.763617 3.895624 4.124349 0.000000 10 H 2.573471 4.124406 4.600153 1.076490 0.000000 11 C 2.830222 1.315810 2.067595 5.041628 5.086212 12 H 2.835604 2.094825 3.040394 5.273065 5.093725 13 H 3.838742 2.089764 2.406032 5.972216 6.102499 14 C 4.032145 5.041578 5.086116 1.315810 2.067596 15 H 4.619264 5.272970 5.093580 2.094825 3.040395 16 H 4.734051 5.972179 6.102422 2.089764 2.406033 11 12 13 14 15 11 C 0.000000 12 H 1.075174 0.000000 13 H 1.073238 1.824610 0.000000 14 C 6.254660 6.558003 7.131211 0.000000 15 H 6.557964 7.014562 7.329329 1.075173 0.000000 16 H 7.131216 7.329370 8.055515 1.073239 1.824610 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 0.634029 -0.439268 -0.008747 2 1 0 0.617284 -1.080005 -0.885313 3 1 0 0.619467 -1.085148 0.863996 4 6 0 -0.634011 0.439254 -0.004748 5 1 0 -0.617341 1.080141 0.871641 6 1 0 -0.619372 1.084984 -0.877668 7 6 0 -1.909107 -0.386333 -0.005719 8 1 0 -1.781312 -1.455075 -0.022736 9 6 0 1.909124 0.386319 -0.008094 10 1 0 1.781375 1.455020 -0.027819 11 6 0 -3.125202 0.115815 0.012097 12 1 0 -3.304368 1.175810 0.029633 13 1 0 -3.994974 -0.512940 0.009963 14 6 0 3.125168 -0.115787 0.013826 15 1 0 3.304284 -1.175739 0.034289 16 1 0 3.994947 0.512960 0.012327 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1153653 1.2738412 1.2193032 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 211.1303647682 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) = -231.685400664 A.U. after 9 cycles Convg = 0.7739D-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 0.000158221 -0.000054090 -0.000093301 2 1 0.000074882 -0.000008094 0.000063926 3 1 -0.000007968 -0.000034660 0.000043642 4 6 -0.000159119 0.000057171 -0.000084597 5 1 -0.000010215 0.000031444 0.000025836 6 1 -0.000056996 0.000012207 0.000045439 7 6 0.000051776 -0.000269916 -0.000004766 8 1 -0.000084981 0.000070278 0.000052761 9 6 -0.000051093 0.000266374 -0.000012838 10 1 0.000084953 -0.000070907 0.000084288 11 6 0.000240888 -0.000132290 -0.000043364 12 1 -0.000016701 0.000023450 -0.000013398 13 1 0.000063305 0.000000443 0.000010502 14 6 -0.000240667 0.000132215 -0.000069462 15 1 0.000017245 -0.000023176 -0.000022092 16 1 -0.000063531 -0.000000449 0.000017423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269916 RMS 0.000096238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000380212 RMS 0.000100698 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= -3.88D-06 DEPred=-1.25D-06 R= 3.11D+00 SS= 1.41D+00 RLast= 4.49D-02 DXNew= 8.4853D-01 1.3480D-01 Trust test= 3.11D+00 RLast= 4.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.14819 0.00006 0.00237 0.00237 0.01246 Eigenvalues --- 0.01249 0.02663 0.02681 0.02681 0.02681 Eigenvalues --- 0.03966 0.03972 0.05321 0.05852 0.09152 Eigenvalues --- 0.09270 0.12741 0.12741 0.14336 0.16000 Eigenvalues --- 0.16000 0.16000 0.16373 0.17810 0.20161 Eigenvalues --- 0.21962 0.22000 0.24808 0.28519 0.29106 Eigenvalues --- 0.37100 0.37200 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37321 0.37551 Eigenvalues --- 0.53930 0.54959 Eigenvalue 2 is 5.52D-05 Eigenvector: D10 D11 D14 D12 D15 1 -0.36150 -0.34975 -0.34770 -0.33989 -0.33596 D13 D20 D21 D16 D17 1 -0.32815 -0.22194 -0.21595 -0.20913 -0.20313 Use linear search instead of GDIIS. RFO step: Lambda=-1.48196851D-01 EMin=-1.48192748D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 4.68D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.03D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.16142696 RMS(Int)= 0.01260594 Iteration 2 RMS(Cart)= 0.02428115 RMS(Int)= 0.00122316 Iteration 3 RMS(Cart)= 0.00009430 RMS(Int)= 0.00122207 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00122207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05206 0.00003 0.00000 -0.00595 -0.00595 2.04612 R2 2.05194 -0.00002 0.00000 -0.01414 -0.01414 2.03780 R3 2.91517 0.00003 0.00000 0.01375 0.01375 2.92892 R4 2.87056 0.00038 0.00000 0.27239 0.27239 3.14294 R5 2.05196 -0.00001 0.00000 -0.01298 -0.01298 2.03899 R6 2.05205 0.00002 0.00000 -0.00733 -0.00733 2.04472 R7 2.87056 0.00038 0.00000 0.27375 0.27375 3.14431 R8 2.03427 0.00001 0.00000 -0.01307 -0.01307 2.02120 R9 2.48652 0.00031 0.00000 0.14855 0.14855 2.63507 R10 2.03427 0.00001 0.00000 -0.01300 -0.01300 2.02127 R11 2.48652 0.00031 0.00000 0.14859 0.14859 2.63511 R12 2.03178 0.00000 0.00000 -0.00630 -0.00630 2.02549 R13 2.02813 0.00002 0.00000 0.01902 0.01902 2.04715 R14 2.03178 0.00000 0.00000 -0.00639 -0.00639 2.02539 R15 2.02813 0.00002 0.00000 0.01904 0.01904 2.04717 A1 1.87300 0.00003 0.00000 -0.02535 -0.02851 1.84449 A2 1.90228 -0.00008 0.00000 -0.05751 -0.05979 1.84249 A3 1.91132 -0.00003 0.00000 0.00042 0.00173 1.91305 A4 1.90248 -0.00007 0.00000 -0.05393 -0.05666 1.84582 A5 1.91155 -0.00002 0.00000 0.00518 0.00608 1.91763 A6 1.96110 0.00018 0.00000 0.12409 0.12373 2.08484 A7 1.90244 -0.00008 0.00000 -0.05530 -0.05802 1.84442 A8 1.90232 -0.00008 0.00000 -0.05648 -0.05881 1.84351 A9 1.96111 0.00018 0.00000 0.12424 0.12388 2.08499 A10 1.87300 0.00003 0.00000 -0.02547 -0.02865 1.84435 A11 1.91153 -0.00002 0.00000 0.00563 0.00662 1.91815 A12 1.91133 -0.00003 0.00000 0.00027 0.00151 1.91285 A13 2.02633 -0.00012 0.00000 -0.10908 -0.10908 1.91725 A14 2.17533 0.00002 0.00000 0.04929 0.04929 2.22462 A15 2.08152 0.00010 0.00000 0.05979 0.05979 2.14131 A16 2.02633 -0.00013 0.00000 -0.10960 -0.10960 1.91673 A17 2.17533 0.00002 0.00000 0.04947 0.04946 2.22480 A18 2.08153 0.00010 0.00000 0.06013 0.06013 2.14165 A19 2.12995 -0.00008 0.00000 -0.06707 -0.06707 2.06288 A20 2.12398 0.00010 0.00000 0.12418 0.12418 2.24817 A21 2.02925 -0.00002 0.00000 -0.05711 -0.05711 1.97214 A22 2.12995 -0.00008 0.00000 -0.06712 -0.06712 2.06283 A23 2.12398 0.00010 0.00000 0.12422 0.12422 2.24820 A24 2.02925 -0.00002 0.00000 -0.05710 -0.05710 1.97215 D1 -3.14144 0.00001 0.00000 0.00302 0.00302 -3.13841 D2 -1.10226 -0.00004 0.00000 -0.09007 -0.08650 -1.18876 D3 1.01958 -0.00003 0.00000 -0.04735 -0.04556 0.97402 D4 1.10257 0.00006 0.00000 0.09576 0.09224 1.19481 D5 -3.14144 0.00001 0.00000 0.00268 0.00271 -3.13873 D6 -1.01960 0.00002 0.00000 0.04540 0.04365 -0.97595 D7 -1.01965 0.00002 0.00000 0.04511 0.04329 -0.97636 D8 1.01953 -0.00003 0.00000 -0.04798 -0.04624 0.97329 D9 3.14137 -0.00001 0.00000 -0.00525 -0.00530 3.13607 D10 2.09302 -0.00006 0.00000 -0.02386 -0.02260 2.07042 D11 -1.04790 -0.00006 0.00000 -0.02018 -0.01905 -1.06696 D12 -2.14063 -0.00006 0.00000 -0.05129 -0.05255 -2.19318 D13 1.00162 -0.00005 0.00000 -0.04761 -0.04900 0.95262 D14 -0.02360 -0.00005 0.00000 -0.03362 -0.03343 -0.05702 D15 3.11866 -0.00005 0.00000 -0.02994 -0.02988 3.08878 D16 -0.01423 -0.00003 0.00000 -0.02123 -0.02104 -0.03526 D17 3.12776 -0.00003 0.00000 -0.01847 -0.01838 3.10938 D18 -2.13120 -0.00004 0.00000 -0.03757 -0.03886 -2.17006 D19 1.01078 -0.00003 0.00000 -0.03481 -0.03620 0.97459 D20 2.10246 -0.00004 0.00000 -0.01017 -0.00892 2.09354 D21 -1.03874 -0.00004 0.00000 -0.00741 -0.00626 -1.04500 D22 -0.00064 -0.00001 0.00000 -0.00719 -0.00726 -0.00789 D23 3.14102 -0.00001 0.00000 -0.00640 -0.00647 3.13455 D24 3.14136 -0.00001 0.00000 -0.00432 -0.00425 3.13711 D25 -0.00016 -0.00001 0.00000 -0.00353 -0.00347 -0.00363 D26 -0.00104 -0.00002 0.00000 -0.01218 -0.01227 -0.01331 D27 3.14065 -0.00002 0.00000 -0.01018 -0.01026 3.13039 D28 3.14124 -0.00002 0.00000 -0.00833 -0.00824 3.13299 D29 -0.00026 -0.00001 0.00000 -0.00633 -0.00624 -0.00650 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.621750 0.001800 NO RMS Displacement 0.182554 0.001200 NO Predicted change in Energy=-2.719715D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111893 -0.023269 0.017884 2 1 0 -2.448400 -0.576496 0.885680 3 1 0 -2.458943 -0.582074 -0.836603 4 6 0 -0.567964 -0.159231 0.010925 5 1 0 -0.230407 0.394312 -0.851545 6 1 0 -0.222305 0.399607 0.870568 7 6 0 0.120186 -1.674147 0.016563 8 1 0 -0.644799 -2.420381 0.060370 9 6 0 -2.799479 1.491118 0.020249 10 1 0 -2.034428 2.236705 0.073739 11 6 0 1.477975 -1.989053 -0.024033 12 1 0 2.183458 -1.183508 -0.071333 13 1 0 1.949294 -2.964418 -0.015428 14 6 0 -4.156745 1.806628 -0.032152 15 1 0 -4.861744 1.001613 -0.092639 16 1 0 -4.627967 2.782039 -0.022394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082759 0.000000 3 H 1.078357 1.722324 0.000000 4 C 1.549920 2.115501 2.114923 0.000000 5 H 2.114301 2.979918 2.433089 1.078985 0.000000 6 H 2.115759 2.430741 2.980046 1.082019 1.722140 7 C 2.776252 2.925377 2.927869 1.663897 2.270473 8 H 2.810750 2.708140 2.734054 2.262995 2.987608 9 C 1.663174 2.268757 2.268983 2.775499 2.926284 10 H 2.261991 2.957148 2.992398 2.809799 2.739535 11 C 4.093069 4.270751 4.259012 2.745057 3.046929 12 H 4.450186 4.768484 4.743337 2.937045 2.987473 13 H 5.014450 5.084671 5.077641 3.769132 4.090386 14 C 2.744530 3.072481 3.039008 4.092163 4.252313 15 H 2.936712 3.044957 2.972372 4.449138 4.732233 16 H 3.768554 4.105468 4.084710 5.013561 5.072205 6 7 8 9 10 6 H 0.000000 7 C 2.268718 0.000000 8 H 2.964330 1.069572 0.000000 9 C 2.925110 4.306200 4.465880 0.000000 10 H 2.700677 4.465467 4.860010 1.069609 0.000000 11 C 3.065446 1.394419 2.167795 5.514541 5.495777 12 H 3.030037 2.122626 3.089698 5.656118 5.432262 13 H 4.100914 2.238629 2.651610 6.511829 6.552074 14 C 4.274860 5.514554 5.496356 1.394440 2.168042 15 H 4.776460 5.656079 5.432870 2.122568 3.089797 16 H 5.087555 6.511840 6.552682 2.238674 2.651994 11 12 13 14 15 11 C 0.000000 12 H 1.071842 0.000000 13 H 1.083306 1.797108 0.000000 14 C 6.793918 7.010037 7.748991 0.000000 15 H 7.010051 7.376318 7.881979 1.071789 0.000000 16 H 7.748925 7.881844 8.733966 1.083315 1.797082 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 0.663406 -0.401054 -0.017854 2 1 0 0.607789 -1.044476 -0.886923 3 1 0 0.614035 -1.058694 0.835331 4 6 0 -0.662895 0.400874 -0.008476 5 1 0 -0.607942 1.045182 0.855269 6 1 0 -0.612385 1.057730 -0.866820 7 6 0 -2.112807 -0.415377 -0.014901 8 1 0 -1.936098 -1.469246 -0.060950 9 6 0 2.112546 0.415120 -0.019431 10 1 0 1.935343 1.468703 -0.070680 11 6 0 -3.394530 0.132152 0.027571 12 1 0 -3.488194 1.198746 0.077089 13 1 0 -4.350852 -0.376686 0.018507 14 6 0 3.394258 -0.131802 0.031095 15 1 0 3.487909 -1.197901 0.089364 16 1 0 4.350519 0.377168 0.021796 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5595511 1.0775920 1.0391544 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 199.9286507101 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) = -231.634781820 A.U. after 12 cycles Convg = 0.4903D-08 -V/T = 2.0058 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 -0.029403355 -0.006792460 0.001756418 2 1 -0.008902259 0.005074099 0.003273372 3 1 -0.009839874 0.003426662 -0.005478441 4 6 0.029404419 0.006659427 0.000875825 5 1 0.009795889 -0.003829455 -0.005251149 6 1 0.008993417 -0.004726966 0.003600131 7 6 0.037424861 0.016280066 -0.001970065 8 1 0.003248463 -0.009913806 0.000334253 9 6 -0.037391313 -0.016115243 -0.002474532 10 1 -0.003323836 0.009957315 0.000524221 11 6 -0.072961480 0.034822278 0.001582615 12 1 0.001483170 0.003466482 0.000028828 13 1 -0.017887304 0.001750863 0.000486417 14 6 0.072988324 -0.034793960 0.001976516 15 1 -0.001518408 -0.003502622 0.000157114 16 1 0.017889287 -0.001762679 0.000578478 ------------------------------------------------------------------- Cartesian Forces: Max 0.072988324 RMS 0.020228343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.096142835 RMS 0.022305995 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00237 0.00237 0.01345 0.01348 Eigenvalues --- 0.02662 0.02681 0.02681 0.02681 0.03249 Eigenvalues --- 0.03254 0.05221 0.05434 0.10128 0.10223 Eigenvalues --- 0.13458 0.13459 0.14624 0.15918 0.16000 Eigenvalues --- 0.16000 0.16000 0.18352 0.21645 0.22000 Eigenvalues --- 0.22047 0.26395 0.28053 0.28519 0.31076 Eigenvalues --- 0.37192 0.37204 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37359 0.43603 Eigenvalues --- 0.53930 0.74025 RFO step: Lambda=-1.02526399D-04 EMin= 2.62968515D-05 Quartic linear search produced a step of -0.99612. Iteration 1 RMS(Cart)= 0.20804828 RMS(Int)= 0.03006837 Iteration 2 RMS(Cart)= 0.05651903 RMS(Int)= 0.00088196 Iteration 3 RMS(Cart)= 0.00120544 RMS(Int)= 0.00016704 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00016704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04612 0.00280 0.00592 -0.00278 0.00314 2.04926 R2 2.03780 0.00573 0.01409 -0.00591 0.00818 2.04598 R3 2.92892 -0.00440 -0.01370 0.00826 -0.00544 2.92349 R4 3.14294 -0.06219 -0.27133 -0.01119 -0.28253 2.86042 R5 2.03899 0.00530 0.01292 -0.00547 0.00746 2.04644 R6 2.04472 0.00329 0.00730 -0.00327 0.00403 2.04875 R7 3.14431 -0.06239 -0.27269 -0.01092 -0.28361 2.86070 R8 2.02120 0.00461 0.01302 -0.00362 0.00940 2.03060 R9 2.63507 -0.09612 -0.14797 0.01119 -0.13678 2.49829 R10 2.02127 0.00459 0.01295 -0.00361 0.00934 2.03061 R11 2.63511 -0.09614 -0.14801 0.01120 -0.13682 2.49829 R12 2.02549 0.00358 0.00627 -0.00407 0.00220 2.02769 R13 2.04715 -0.00935 -0.01895 0.00299 -0.01596 2.03119 R14 2.02539 0.00362 0.00637 -0.00409 0.00228 2.02767 R15 2.04717 -0.00936 -0.01897 0.00299 -0.01597 2.03119 A1 1.84449 -0.00373 0.02840 -0.00979 0.01852 1.86301 A2 1.84249 0.01853 0.05956 0.00102 0.06055 1.90304 A3 1.91305 0.00325 -0.00172 0.00162 -0.00012 1.91293 A4 1.84582 0.01838 0.05644 0.00448 0.06131 1.90713 A5 1.91763 0.00357 -0.00606 0.00530 -0.00039 1.91723 A6 2.08484 -0.03640 -0.12325 -0.00384 -0.12682 1.95801 A7 1.84442 0.01859 0.05779 0.00362 0.06176 1.90618 A8 1.84351 0.01838 0.05858 0.00180 0.06040 1.90392 A9 2.08499 -0.03641 -0.12340 -0.00381 -0.12694 1.95805 A10 1.84435 -0.00371 0.02854 -0.00983 0.01863 1.86298 A11 1.91815 0.00335 -0.00659 0.00522 -0.00107 1.91708 A12 1.91285 0.00341 -0.00151 0.00177 0.00030 1.91315 A13 1.91725 0.01947 0.10866 0.02219 0.13085 2.04810 A14 2.22462 -0.02001 -0.04910 0.01875 -0.03034 2.19428 A15 2.14131 0.00054 -0.05956 -0.04096 -0.10052 2.04079 A16 1.91673 0.01956 0.10917 0.02208 0.13124 2.04797 A17 2.22480 -0.02002 -0.04927 0.01878 -0.03049 2.19430 A18 2.14165 0.00047 -0.05989 -0.04090 -0.10080 2.04085 A19 2.06288 0.00890 0.06681 0.01397 0.08078 2.14367 A20 2.24817 -0.02016 -0.12370 -0.00880 -0.13250 2.11567 A21 1.97214 0.01127 0.05689 -0.00518 0.05171 2.02385 A22 2.06283 0.00890 0.06686 0.01396 0.08083 2.14365 A23 2.24820 -0.02017 -0.12374 -0.00879 -0.13253 2.11568 A24 1.97215 0.01127 0.05688 -0.00517 0.05170 2.02386 D1 -3.13841 -0.00005 -0.00301 0.00290 -0.00016 -3.13857 D2 -1.18876 0.01108 0.08617 -0.00584 0.08036 -1.10840 D3 0.97402 0.00556 0.04539 -0.00461 0.04082 1.01484 D4 1.19481 -0.01114 -0.09188 0.01157 -0.08044 1.11437 D5 -3.13873 -0.00002 -0.00270 0.00283 0.00009 -3.13864 D6 -0.97595 -0.00553 -0.04348 0.00407 -0.03946 -1.01541 D7 -0.97636 -0.00560 -0.04312 0.00323 -0.03989 -1.01625 D8 0.97329 0.00553 0.04606 -0.00551 0.04063 1.01392 D9 3.13607 0.00001 0.00528 -0.00428 0.00109 3.13716 D10 2.07042 0.00023 0.02251 -0.31270 -0.29044 1.77999 D11 -1.06696 0.00025 0.01898 -0.30160 -0.28239 -1.34934 D12 -2.19318 -0.00037 0.05234 -0.32056 -0.26834 -2.46152 D13 0.95262 -0.00035 0.04881 -0.30946 -0.26029 0.69234 D14 -0.05702 -0.00021 0.03330 -0.31258 -0.27964 -0.33666 D15 3.08878 -0.00019 0.02976 -0.30148 -0.27159 2.81719 D16 -0.03526 -0.00010 0.02096 -0.18817 -0.16743 -0.20269 D17 3.10938 -0.00009 0.01831 -0.18237 -0.16404 2.94534 D18 -2.17006 -0.00037 0.03871 -0.19490 -0.15619 -2.32625 D19 0.97459 -0.00036 0.03606 -0.18910 -0.15280 0.82178 D20 2.09354 0.00025 0.00889 -0.18704 -0.17829 1.91525 D21 -1.04500 0.00026 0.00624 -0.18124 -0.17490 -1.21990 D22 -0.00789 0.00016 0.00723 -0.01033 -0.00292 -0.01082 D23 3.13455 0.00010 0.00645 -0.00922 -0.00259 3.13196 D24 3.13711 0.00015 0.00423 -0.00397 0.00009 3.13719 D25 -0.00363 0.00009 0.00345 -0.00285 0.00042 -0.00321 D26 -0.01331 0.00031 0.01222 -0.01690 -0.00431 -0.01762 D27 3.13039 0.00016 0.01022 -0.01628 -0.00569 3.12469 D28 3.13299 0.00030 0.00821 -0.00465 0.00320 3.13619 D29 -0.00650 0.00015 0.00621 -0.00403 0.00181 -0.00468 Item Value Threshold Converged? Maximum Force 0.096143 0.000450 NO RMS Force 0.022306 0.000300 NO Maximum Displacement 0.750979 0.001800 NO RMS Displacement 0.256299 0.001200 NO Predicted change in Energy=-4.232857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115816 -0.094149 0.122050 2 1 0 -2.441740 -0.621072 1.012046 3 1 0 -2.497362 -0.648641 -0.725987 4 6 0 -0.569471 -0.090420 0.075724 5 1 0 -0.240712 0.437866 -0.810599 6 1 0 -0.190613 0.462890 0.927604 7 6 0 0.006047 -1.490556 0.082421 8 1 0 -0.664803 -2.298934 0.308551 9 6 0 -2.691045 1.305960 0.121567 10 1 0 -2.036248 2.108618 0.407305 11 6 0 1.266386 -1.808219 -0.159270 12 1 0 2.014773 -1.077464 -0.398556 13 1 0 1.599586 -2.829609 -0.126643 14 6 0 -3.935112 1.629261 -0.187566 15 1 0 -4.666330 0.904588 -0.490040 16 1 0 -4.271701 2.649324 -0.148757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084421 0.000000 3 H 1.082684 1.739141 0.000000 4 C 1.547043 2.159556 2.161276 0.000000 5 H 2.160761 3.047608 2.506018 1.082930 0.000000 6 H 2.160004 2.499936 3.048106 1.084152 1.739105 7 C 2.540438 2.758961 2.762137 1.513819 2.139437 8 H 2.645997 2.543154 2.674324 2.222798 2.987044 9 C 1.513668 2.137419 2.139234 2.540286 2.761639 10 H 2.222585 2.825128 3.016530 2.664048 2.738367 11 C 3.802166 4.065895 3.978893 2.525159 2.782171 12 H 4.277816 4.696659 4.544278 2.806691 2.748312 13 H 4.620477 4.744109 4.679831 3.499846 3.811941 14 C 2.525042 2.955204 2.746972 3.788688 3.931435 15 H 2.806644 3.087508 2.678173 4.253749 4.461690 16 H 3.499689 3.923228 3.789201 4.611193 4.645154 6 7 8 9 10 6 H 0.000000 7 C 2.137513 0.000000 8 H 2.869801 1.074546 0.000000 9 C 2.759098 3.885400 4.139551 0.000000 10 H 2.526955 4.150973 4.617048 1.074554 0.000000 11 C 2.908965 1.322036 2.046741 5.043633 5.154611 12 H 2.999186 2.106411 3.028551 5.300562 5.216446 13 H 3.893173 2.091922 2.366108 5.964399 6.155524 14 C 4.077413 5.033774 5.135345 1.322040 2.046788 15 H 4.715597 5.281622 5.187728 2.106399 3.028572 16 H 4.753349 5.957448 6.140367 2.091932 2.366183 11 12 13 14 15 11 C 0.000000 12 H 1.073007 0.000000 13 H 1.074860 1.821079 0.000000 14 C 6.234793 6.540031 7.107610 0.000000 15 H 6.531910 6.969508 7.303287 1.072996 0.000000 16 H 7.109164 7.312394 8.030642 1.074862 1.821074 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 0.630571 -0.451561 -0.118997 2 1 0 0.590371 -1.063860 -1.013113 3 1 0 0.619974 -1.130229 0.724509 4 6 0 -0.627018 0.447911 -0.066438 5 1 0 -0.588338 1.062989 0.824024 6 1 0 -0.614918 1.124083 -0.913804 7 6 0 -1.907852 -0.358915 -0.078341 8 1 0 -1.830168 -1.404979 -0.311503 9 6 0 1.911152 0.355452 -0.113306 10 1 0 1.843148 1.390980 -0.392096 11 6 0 -3.118793 0.111567 0.166704 12 1 0 -3.304658 1.139272 0.412916 13 1 0 -3.982578 -0.527063 0.129931 14 6 0 3.112195 -0.104694 0.192556 15 1 0 3.287686 -1.121121 0.488193 16 1 0 3.977960 0.531369 0.157874 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1026322 1.2727489 1.2261510 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 210.9553130823 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) = -231.685846293 A.U. after 13 cycles Convg = 0.2598D-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 0.002145139 0.001186405 -0.000952919 2 1 0.000682273 0.000200019 0.002529763 3 1 -0.000643812 -0.000424772 -0.001760398 4 6 -0.002262483 -0.000557669 -0.000732761 5 1 0.000269558 0.000349601 -0.001793694 6 1 -0.000407851 0.000052375 0.002356363 7 6 0.011094824 -0.006851862 -0.001684655 8 1 -0.004447653 0.001604912 0.001549134 9 6 -0.010924193 0.006196875 -0.001993011 10 1 0.004435652 -0.001757668 0.002071237 11 6 -0.006033876 0.001675710 0.000528435 12 1 0.000244954 0.001880775 -0.000345197 13 1 -0.000434179 0.001027927 0.000063421 14 6 0.005999508 -0.001720926 0.000571781 15 1 -0.000151189 -0.001846246 -0.000425883 16 1 0.000433328 -0.001015457 0.000018385 ------------------------------------------------------------------- Cartesian Forces: Max 0.011094824 RMS 0.003251911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007079332 RMS 0.002001344 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -4.46D-04 DEPred=-4.23D-03 R= 1.05D-01 Trust test= 1.05D-01 RLast= 8.91D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05129 0.00223 0.00237 0.00454 0.01210 Eigenvalues --- 0.01259 0.02671 0.02681 0.02681 0.02694 Eigenvalues --- 0.03944 0.03963 0.05312 0.05636 0.09146 Eigenvalues --- 0.09369 0.12737 0.12737 0.14867 0.15991 Eigenvalues --- 0.16000 0.16000 0.16108 0.20052 0.21933 Eigenvalues --- 0.22000 0.22103 0.27034 0.28460 0.29246 Eigenvalues --- 0.35448 0.37193 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37251 0.37354 Eigenvalues --- 0.53930 0.56359 RFO step: Lambda=-5.50340932D-02 EMin=-5.12921502D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 8.58D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.53D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.12849432 RMS(Int)= 0.01351617 Iteration 2 RMS(Cart)= 0.02241845 RMS(Int)= 0.00065356 Iteration 3 RMS(Cart)= 0.00035272 RMS(Int)= 0.00057666 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00057666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04926 0.00177 0.00000 0.03217 0.03217 2.08143 R2 2.04598 0.00182 0.00000 0.03608 0.03608 2.08205 R3 2.92349 -0.00198 0.00000 -0.05765 -0.05765 2.86584 R4 2.86042 -0.00005 0.00000 -0.00041 -0.00041 2.86001 R5 2.04644 0.00172 0.00000 0.03171 0.03171 2.07815 R6 2.04875 0.00174 0.00000 0.03087 0.03087 2.07962 R7 2.86070 0.00077 0.00000 0.04127 0.04127 2.90197 R8 2.03060 0.00190 0.00000 0.03457 0.03457 2.06517 R9 2.49829 -0.00708 0.00000 -0.12024 -0.12024 2.37805 R10 2.03061 0.00194 0.00000 0.03639 0.03639 2.06701 R11 2.49829 -0.00707 0.00000 -0.11996 -0.11996 2.37833 R12 2.02769 0.00153 0.00000 0.02858 0.02858 2.05627 R13 2.03119 -0.00111 0.00000 -0.01857 -0.01857 2.01262 R14 2.02767 0.00147 0.00000 0.02621 0.02621 2.05388 R15 2.03119 -0.00110 0.00000 -0.01813 -0.01813 2.01306 A1 1.86301 0.00087 0.00000 0.04866 0.04871 1.91171 A2 1.90304 -0.00057 0.00000 -0.01122 -0.01132 1.89172 A3 1.91293 -0.00039 0.00000 -0.01865 -0.01871 1.89422 A4 1.90713 -0.00049 0.00000 -0.00405 -0.00408 1.90305 A5 1.91723 -0.00033 0.00000 -0.01616 -0.01616 1.90108 A6 1.95801 0.00090 0.00000 0.00375 0.00367 1.96168 A7 1.90618 -0.00057 0.00000 -0.01210 -0.01209 1.89409 A8 1.90392 -0.00063 0.00000 -0.01764 -0.01765 1.88627 A9 1.95805 0.00097 0.00000 0.00927 0.00927 1.96731 A10 1.86298 0.00083 0.00000 0.04120 0.04124 1.90422 A11 1.91708 -0.00028 0.00000 -0.00936 -0.00934 1.90773 A12 1.91315 -0.00033 0.00000 -0.00982 -0.00983 1.90332 A13 2.04810 -0.00291 0.00000 -0.16270 -0.16270 1.88540 A14 2.19428 -0.00342 0.00000 -0.10271 -0.10272 2.09156 A15 2.04079 0.00633 0.00000 0.26543 0.26543 2.30622 A16 2.04797 -0.00311 0.00000 -0.17843 -0.17848 1.86949 A17 2.19430 -0.00339 0.00000 -0.10108 -0.10115 2.09315 A18 2.04085 0.00650 0.00000 0.27974 0.27963 2.32048 A19 2.14367 -0.00151 0.00000 -0.06762 -0.06762 2.07604 A20 2.11567 0.00064 0.00000 0.05344 0.05344 2.16911 A21 2.02385 0.00087 0.00000 0.01418 0.01418 2.03803 A22 2.14365 -0.00155 0.00000 -0.07091 -0.07093 2.07272 A23 2.11568 0.00067 0.00000 0.05570 0.05568 2.17136 A24 2.02386 0.00088 0.00000 0.01520 0.01519 2.03904 D1 -3.13857 0.00009 0.00000 0.00824 0.00823 -3.13034 D2 -1.10840 0.00042 0.00000 0.04093 0.04090 -1.06750 D3 1.01484 0.00020 0.00000 0.02240 0.02239 1.03722 D4 1.11437 -0.00035 0.00000 -0.04147 -0.04146 1.07291 D5 -3.13864 -0.00003 0.00000 -0.00878 -0.00879 3.13576 D6 -1.01541 -0.00024 0.00000 -0.02731 -0.02730 -1.04271 D7 -1.01625 -0.00020 0.00000 -0.02062 -0.02060 -1.03685 D8 1.01392 0.00013 0.00000 0.01207 0.01207 1.02599 D9 3.13716 -0.00009 0.00000 -0.00646 -0.00644 3.13071 D10 1.77999 -0.00098 0.00000 -0.08498 -0.08633 1.69366 D11 -1.34934 -0.00105 0.00000 -0.11017 -0.10872 -1.45807 D12 -2.46152 -0.00035 0.00000 -0.04633 -0.04776 -2.50928 D13 0.69234 -0.00042 0.00000 -0.07152 -0.07016 0.62218 D14 -0.33666 -0.00059 0.00000 -0.06031 -0.06172 -0.39838 D15 2.81719 -0.00066 0.00000 -0.08550 -0.08412 2.73308 D16 -0.20269 -0.00043 0.00000 -0.05595 -0.05616 -0.25886 D17 2.94534 -0.00042 0.00000 -0.06109 -0.06088 2.88446 D18 -2.32625 -0.00016 0.00000 -0.04023 -0.04045 -2.36670 D19 0.82178 -0.00015 0.00000 -0.04537 -0.04517 0.77661 D20 1.91525 -0.00081 0.00000 -0.07898 -0.07918 1.83606 D21 -1.21990 -0.00080 0.00000 -0.08412 -0.08391 -1.30381 D22 -0.01082 -0.00010 0.00000 0.00021 0.00045 -0.01036 D23 3.13196 -0.00008 0.00000 0.00160 0.00184 3.13381 D24 3.13719 -0.00006 0.00000 -0.00351 -0.00376 3.13344 D25 -0.00321 -0.00004 0.00000 -0.00212 -0.00237 -0.00558 D26 -0.01762 -0.00011 0.00000 0.01420 0.01580 -0.00182 D27 3.12469 -0.00002 0.00000 0.02604 0.02765 -3.13085 D28 3.13619 -0.00012 0.00000 -0.00804 -0.00964 3.12655 D29 -0.00468 -0.00003 0.00000 0.00381 0.00220 -0.00248 Item Value Threshold Converged? Maximum Force 0.007079 0.000450 NO RMS Force 0.002001 0.000300 NO Maximum Displacement 0.456521 0.001800 NO RMS Displacement 0.146856 0.001200 NO Predicted change in Energy=-1.780282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.107990 -0.068086 0.153741 2 1 0 -2.439342 -0.573439 1.074614 3 1 0 -2.512700 -0.598051 -0.723331 4 6 0 -0.592954 -0.112028 0.102590 5 1 0 -0.259147 0.402219 -0.810362 6 1 0 -0.205903 0.426082 0.981059 7 6 0 -0.040630 -1.544904 0.108968 8 1 0 -0.846614 -2.216645 0.414665 9 6 0 -2.643858 1.347295 0.162343 10 1 0 -1.843559 1.992198 0.536572 11 6 0 1.159447 -1.754743 -0.206268 12 1 0 1.785070 -0.910539 -0.489007 13 1 0 1.616892 -2.716445 -0.219331 14 6 0 -3.816402 1.577201 -0.232944 15 1 0 -4.424750 0.744979 -0.577320 16 1 0 -4.261723 2.544350 -0.266141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101446 0.000000 3 H 1.101775 1.799610 0.000000 4 C 1.516536 2.137026 2.145644 0.000000 5 H 2.137499 3.042745 2.467107 1.099708 0.000000 6 H 2.132274 2.448682 3.045506 1.100490 1.792371 7 C 2.541058 2.762253 2.774957 1.535656 2.164303 8 H 2.505087 2.381689 2.586644 2.142697 2.950298 9 C 1.513450 2.136185 2.141493 2.517817 2.743387 10 H 2.112168 2.688297 2.957110 2.485985 2.617752 11 C 3.694667 3.998427 3.884579 2.421738 2.651381 12 H 4.034696 4.517101 4.315482 2.577325 2.450597 13 H 4.585601 4.766530 4.668527 3.430750 3.687127 14 C 2.403157 2.869016 2.582990 3.654681 3.790522 15 H 2.561816 2.899820 2.341150 3.984896 4.186173 16 H 3.411699 3.852182 3.625298 4.544466 4.572255 6 7 8 9 10 6 H 0.000000 7 C 2.161630 0.000000 8 H 2.777646 1.092839 0.000000 9 C 2.731767 3.891589 3.999428 0.000000 10 H 2.309157 3.993056 4.327023 1.093813 0.000000 11 C 2.833712 1.258408 2.150161 4.921752 4.858953 12 H 2.812761 2.023159 3.073808 5.013729 4.758639 13 H 3.826094 2.056129 2.592415 5.900309 5.892150 14 C 3.979269 4.911303 4.861307 1.258558 2.157889 15 H 4.508759 4.993503 4.749559 2.020263 3.075526 16 H 4.742599 5.889002 5.898605 2.057675 2.607056 11 12 13 14 15 11 C 0.000000 12 H 1.088129 0.000000 13 H 1.065034 1.833658 0.000000 14 C 5.988458 6.134404 6.925046 0.000000 15 H 6.129400 6.427317 6.972162 1.086865 0.000000 16 H 6.919167 6.967757 7.888997 1.065265 1.833342 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 0.635126 -0.431098 -0.147183 2 1 0 0.606458 -1.026588 -1.073333 3 1 0 0.649836 -1.105401 0.724027 4 6 0 -0.615802 0.424319 -0.089549 5 1 0 -0.583880 1.028513 0.828758 6 1 0 -0.611440 1.094829 -0.962173 7 6 0 -1.905475 -0.409208 -0.104275 8 1 0 -1.648762 -1.423877 -0.418666 9 6 0 1.901211 0.398096 -0.147495 10 1 0 1.633854 1.393678 -0.513232 11 6 0 -2.999557 0.124448 0.214763 12 1 0 -3.008942 1.172645 0.506689 13 1 0 -3.935298 -0.384104 0.222612 14 6 0 2.984262 -0.109360 0.244239 15 1 0 2.986220 -1.143199 0.579572 16 1 0 3.913367 0.410324 0.282743 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9188950 1.3520572 1.3042156 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 215.0275387549 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) = -231.663416533 A.U. after 13 cycles Convg = 0.1843D-08 -V/T = 2.0002 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 -0.012211544 -0.016612937 -0.000540895 2 1 0.000963922 0.001223569 -0.009547592 3 1 0.002218581 0.001391385 0.012207683 4 6 0.013072601 0.006835684 -0.002004182 5 1 0.000068092 -0.002392123 0.010426273 6 1 -0.000289080 -0.003321093 -0.008898318 7 6 -0.104283098 0.039347638 0.024528140 8 1 0.023686935 -0.009705290 -0.004338856 9 6 0.100279880 -0.032733039 0.029472620 10 1 -0.025267899 0.012602659 -0.005225194 11 6 0.081187267 -0.016350913 -0.021879417 12 1 -0.000908116 -0.010041652 0.001376446 13 1 0.003587786 -0.005687141 -0.000067325 14 6 -0.078689775 0.020314036 -0.027329595 15 1 0.000294130 0.009712169 0.001174166 16 1 -0.003709683 0.005417048 0.000646047 ------------------------------------------------------------------- Cartesian Forces: Max 0.104283098 RMS 0.029790261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.090980516 RMS 0.017878255 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 8 ITU= 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00237 0.00402 0.01516 0.01558 Eigenvalues --- 0.02670 0.02681 0.02682 0.02689 0.04007 Eigenvalues --- 0.04051 0.05378 0.05499 0.08979 0.09119 Eigenvalues --- 0.12580 0.12716 0.12779 0.14869 0.16000 Eigenvalues --- 0.16000 0.16011 0.16338 0.20148 0.22000 Eigenvalues --- 0.22051 0.24017 0.27055 0.28595 0.30813 Eigenvalues --- 0.36963 0.37198 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37265 0.38046 Eigenvalues --- 0.53930 0.79566 RFO step: Lambda=-1.23714963D-03 EMin= 2.21853862D-03 Quartic linear search produced a step of -0.85584. Iteration 1 RMS(Cart)= 0.11490474 RMS(Int)= 0.00844529 Iteration 2 RMS(Cart)= 0.01230312 RMS(Int)= 0.00039705 Iteration 3 RMS(Cart)= 0.00011099 RMS(Int)= 0.00038959 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00038959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08143 -0.00883 -0.02754 0.00291 -0.02463 2.05681 R2 2.08205 -0.01120 -0.03088 0.00085 -0.03002 2.05203 R3 2.86584 0.01617 0.04934 0.00120 0.05053 2.91637 R4 2.86001 0.01682 0.00035 0.00564 0.00599 2.86600 R5 2.07815 -0.00975 -0.02713 0.00101 -0.02613 2.05202 R6 2.07962 -0.00883 -0.02642 0.00246 -0.02396 2.05566 R7 2.90197 0.00345 -0.03532 0.00508 -0.03024 2.87173 R8 2.06517 -0.01272 -0.02959 0.00146 -0.02813 2.03704 R9 2.37805 0.09048 0.10291 0.00388 0.10679 2.48483 R10 2.06701 -0.01284 -0.03115 0.00168 -0.02947 2.03754 R11 2.37833 0.09098 0.10267 0.00406 0.10673 2.48506 R12 2.05627 -0.00867 -0.02446 0.00142 -0.02304 2.03323 R13 2.01262 0.00668 0.01589 -0.00098 0.01491 2.02754 R14 2.05388 -0.00797 -0.02243 0.00133 -0.02110 2.03278 R15 2.01306 0.00645 0.01552 -0.00100 0.01452 2.02758 A1 1.91171 -0.00276 -0.04168 -0.00064 -0.04233 1.86939 A2 1.89172 0.00093 0.00969 -0.00189 0.00780 1.89951 A3 1.89422 0.00005 0.01601 -0.00318 0.01284 1.90706 A4 1.90305 -0.00030 0.00349 0.00032 0.00376 1.90681 A5 1.90108 0.00099 0.01383 0.00148 0.01528 1.91636 A6 1.96168 0.00097 -0.00314 0.00380 0.00063 1.96232 A7 1.89409 0.00115 0.01034 0.00075 0.01107 1.90516 A8 1.88627 0.00221 0.01510 -0.00050 0.01460 1.90088 A9 1.96731 0.00010 -0.00793 0.00346 -0.00449 1.96282 A10 1.90422 -0.00238 -0.03529 0.00076 -0.03454 1.86968 A11 1.90773 -0.00011 0.00800 -0.00012 0.00785 1.91558 A12 1.90332 -0.00106 0.00841 -0.00437 0.00402 1.90735 A13 1.88540 0.01427 0.13925 -0.00359 0.13563 2.02102 A14 2.09156 0.01813 0.08791 -0.00463 0.08326 2.17482 A15 2.30622 -0.03240 -0.22717 0.00821 -0.21896 2.08726 A16 1.86949 0.01665 0.15275 -0.00332 0.14924 2.01873 A17 2.09315 0.01967 0.08657 -0.00337 0.08304 2.17619 A18 2.32048 -0.03630 -0.23932 0.00689 -0.23256 2.08793 A19 2.07604 0.00679 0.05787 -0.00202 0.05586 2.13190 A20 2.16911 -0.00263 -0.04573 -0.00025 -0.04598 2.12312 A21 2.03803 -0.00416 -0.01214 0.00227 -0.00987 2.02816 A22 2.07272 0.00727 0.06071 -0.00201 0.05869 2.13142 A23 2.17136 -0.00290 -0.04765 -0.00019 -0.04785 2.12351 A24 2.03904 -0.00436 -0.01300 0.00222 -0.01078 2.02826 D1 -3.13034 -0.00080 -0.00704 0.00646 -0.00057 -3.13091 D2 -1.06750 -0.00176 -0.03501 0.00750 -0.02750 -1.09500 D3 1.03722 -0.00152 -0.01916 0.00386 -0.01530 1.02192 D4 1.07291 0.00215 0.03548 0.00815 0.04364 1.11655 D5 3.13576 0.00119 0.00752 0.00919 0.01671 -3.13072 D6 -1.04271 0.00143 0.02337 0.00554 0.02891 -1.01380 D7 -1.03685 0.00049 0.01763 0.00359 0.02123 -1.01562 D8 1.02599 -0.00048 -0.01033 0.00463 -0.00570 1.02029 D9 3.13071 -0.00024 0.00551 0.00099 0.00650 3.13721 D10 1.69366 0.00026 0.07389 -0.17381 -0.10069 1.59296 D11 -1.45807 0.00102 0.09305 -0.15619 -0.06237 -1.52044 D12 -2.50928 -0.00246 0.04088 -0.17557 -0.13548 -2.64476 D13 0.62218 -0.00170 0.06004 -0.15795 -0.09716 0.52502 D14 -0.39838 -0.00154 0.05282 -0.17169 -0.11962 -0.51800 D15 2.73308 -0.00077 0.07199 -0.15407 -0.08130 2.65178 D16 -0.25886 -0.00099 0.04807 -0.08526 -0.03754 -0.29640 D17 2.88446 -0.00064 0.05211 -0.07774 -0.02529 2.85917 D18 -2.36670 -0.00244 0.03462 -0.08840 -0.05413 -2.42083 D19 0.77661 -0.00209 0.03866 -0.08088 -0.04188 0.73474 D20 1.83606 0.00114 0.06777 -0.08666 -0.01924 1.81682 D21 -1.30381 0.00149 0.07181 -0.07914 -0.00699 -1.31079 D22 -0.01036 -0.00029 -0.00039 -0.01182 -0.01170 -0.02207 D23 3.13381 -0.00040 -0.00158 -0.01147 -0.01254 3.12126 D24 3.13344 0.00008 0.00322 -0.00215 0.00056 3.13400 D25 -0.00558 -0.00002 0.00203 -0.00181 -0.00028 -0.00586 D26 -0.00182 -0.00103 -0.01352 -0.02363 -0.03604 -0.03786 D27 -3.13085 -0.00177 -0.02366 -0.02622 -0.04877 3.10357 D28 3.12655 0.00048 0.00825 -0.00072 0.00642 3.13297 D29 -0.00248 -0.00025 -0.00188 -0.00331 -0.00631 -0.00879 Item Value Threshold Converged? Maximum Force 0.090981 0.000450 NO RMS Force 0.017878 0.000300 NO Maximum Displacement 0.431896 0.001800 NO RMS Displacement 0.120416 0.001200 NO Predicted change in Energy=-1.954428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118023 -0.092703 0.182910 2 1 0 -2.426039 -0.606430 1.091678 3 1 0 -2.517490 -0.657295 -0.654237 4 6 0 -0.576559 -0.093706 0.108100 5 1 0 -0.263113 0.427292 -0.791595 6 1 0 -0.182107 0.463683 0.954889 7 6 0 0.004255 -1.497956 0.117196 8 1 0 -0.659278 -2.277863 0.454025 9 6 0 -2.696671 1.309187 0.179921 10 1 0 -2.072108 2.073107 0.614554 11 6 0 1.234214 -1.799714 -0.236570 12 1 0 1.928588 -1.055475 -0.585274 13 1 0 1.601026 -2.807104 -0.194320 14 6 0 -3.887652 1.626233 -0.278732 15 1 0 -4.540366 0.898143 -0.727036 16 1 0 -4.262838 2.630045 -0.225658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088415 0.000000 3 H 1.085889 1.749048 0.000000 4 C 1.543278 2.156591 2.160093 0.000000 5 H 2.158876 3.048531 2.505476 1.085882 0.000000 6 H 2.157148 2.489796 3.049573 1.087808 1.748740 7 C 2.546197 2.766001 2.767855 1.519654 2.145686 8 H 2.641281 2.514306 2.703228 2.212928 3.004394 9 C 1.516620 2.138721 2.143589 2.543254 2.764739 10 H 2.208882 2.744601 3.043566 2.681090 2.821068 11 C 3.785148 4.072545 3.943964 2.511605 2.740365 12 H 4.229904 4.687918 4.464405 2.771557 2.654189 13 H 4.619697 4.765922 4.668552 3.492258 3.780618 14 C 2.509869 2.999853 2.689395 3.751155 3.851982 15 H 2.770834 3.168885 2.552784 4.170489 4.303574 16 H 3.490060 3.947654 3.746534 4.595527 4.601108 6 7 8 9 10 6 H 0.000000 7 C 2.141142 0.000000 8 H 2.827478 1.077954 0.000000 9 C 2.763780 3.896022 4.134372 0.000000 10 H 2.505629 4.160666 4.577423 1.078220 0.000000 11 C 2.923783 1.314917 2.071439 5.028975 5.162841 12 H 3.022412 2.095784 3.044901 5.250729 5.218542 13 H 3.898499 2.088202 2.410274 5.962726 6.161384 14 C 4.074851 5.006421 5.118721 1.315035 2.072163 15 H 4.691700 5.206495 5.152161 2.095409 3.045111 16 H 4.768562 5.946934 6.126596 2.088550 2.411521 11 12 13 14 15 11 C 0.000000 12 H 1.075938 0.000000 13 H 1.072926 1.824376 0.000000 14 C 6.162175 6.412033 7.056004 0.000000 15 H 6.392555 6.758999 7.192310 1.075698 0.000000 16 H 7.059778 7.214300 7.996779 1.072949 1.824250 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 0.630762 -0.455079 -0.176168 2 1 0 0.581010 -1.048520 -1.087211 3 1 0 0.624579 -1.149835 0.658356 4 6 0 -0.620777 0.444556 -0.098619 5 1 0 -0.571177 1.047105 0.803387 6 1 0 -0.614727 1.130573 -0.942817 7 6 0 -1.912666 -0.355573 -0.111422 8 1 0 -1.829754 -1.374922 -0.452063 9 6 0 1.919517 0.344422 -0.169476 10 1 0 1.859296 1.330944 -0.600415 11 6 0 -3.087306 0.116922 0.243511 12 1 0 -3.216093 1.125304 0.595961 13 1 0 -3.973611 -0.486077 0.198514 14 6 0 3.071030 -0.095960 0.288125 15 1 0 3.175025 -1.069906 0.732807 16 1 0 3.962091 0.499602 0.237773 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7566410 1.2855774 1.2472308 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 211.3334143860 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) = -231.687532029 A.U. after 12 cycles Convg = 0.3689D-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 -0.000929195 -0.000671266 -0.001546109 2 1 0.000930579 0.001041620 0.000130235 3 1 -0.000377375 0.000393398 0.000645220 4 6 0.001185506 0.000627873 -0.001150061 5 1 0.000200844 -0.000292876 0.000625757 6 1 -0.000807273 -0.000698330 0.000076019 7 6 -0.002399335 0.001373104 0.000968669 8 1 0.001175514 0.000575943 0.000557567 9 6 0.001833059 -0.001659304 0.002035584 10 1 -0.001207720 -0.000745781 0.000545644 11 6 0.001234686 -0.000493594 -0.001371704 12 1 -0.000666526 -0.000278124 0.000302709 13 1 0.000193031 -0.000301335 -0.000109472 14 6 -0.000916270 0.000543306 -0.001771158 15 1 0.000566509 0.000209731 0.000495259 16 1 -0.000016034 0.000375636 -0.000434161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399335 RMS 0.000956994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001280596 RMS 0.000541160 Search for a local minimum. Step number 10 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 9 8 10 DE= -1.69D-03 DEPred=-1.95D-03 R= 8.63D-01 SS= 1.41D+00 RLast= 4.97D-01 DXNew= 8.4853D-01 1.4895D+00 Trust test= 8.63D-01 RLast= 4.97D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00237 0.00247 0.01256 0.01283 Eigenvalues --- 0.02675 0.02681 0.02681 0.02701 0.03932 Eigenvalues --- 0.03953 0.05317 0.05375 0.09175 0.09262 Eigenvalues --- 0.12748 0.12756 0.14747 0.14854 0.16000 Eigenvalues --- 0.16000 0.16009 0.17319 0.21131 0.21956 Eigenvalues --- 0.22000 0.23914 0.27294 0.28603 0.30767 Eigenvalues --- 0.37195 0.37198 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37333 0.40979 Eigenvalues --- 0.53930 0.85180 RFO step: Lambda=-1.69503156D-03 EMin= 1.07763365D-03 Quartic linear search produced a step of 0.72461. Iteration 1 RMS(Cart)= 0.16121729 RMS(Int)= 0.04024107 Iteration 2 RMS(Cart)= 0.06532033 RMS(Int)= 0.00201846 Iteration 3 RMS(Cart)= 0.00290079 RMS(Int)= 0.00004644 Iteration 4 RMS(Cart)= 0.00000414 RMS(Int)= 0.00004633 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05681 -0.00065 0.00547 0.00018 0.00565 2.06245 R2 2.05203 -0.00056 0.00439 -0.00120 0.00318 2.05522 R3 2.91637 0.00012 -0.00516 -0.00029 -0.00544 2.91093 R4 2.86600 -0.00128 0.00404 -0.01446 -0.01042 2.85558 R5 2.05202 -0.00060 0.00404 -0.00141 0.00263 2.05465 R6 2.05566 -0.00059 0.00501 -0.00003 0.00498 2.06063 R7 2.87173 -0.00098 0.00799 -0.01020 -0.00221 2.86952 R8 2.03704 -0.00097 0.00467 -0.00120 0.00347 2.04050 R9 2.48483 0.00128 -0.00975 -0.00319 -0.01293 2.47190 R10 2.03754 -0.00101 0.00502 -0.00119 0.00383 2.04137 R11 2.48506 0.00120 -0.00959 -0.00334 -0.01293 2.47213 R12 2.03323 -0.00072 0.00401 -0.00144 0.00257 2.03580 R13 2.02754 0.00034 -0.00265 0.00043 -0.00222 2.02532 R14 2.03278 -0.00069 0.00370 -0.00153 0.00217 2.03495 R15 2.02758 0.00034 -0.00262 0.00043 -0.00219 2.02539 A1 1.86939 0.00022 0.00462 0.00126 0.00589 1.87528 A2 1.89951 0.00015 -0.00255 -0.00166 -0.00422 1.89529 A3 1.90706 -0.00013 -0.00425 -0.00261 -0.00687 1.90019 A4 1.90681 0.00013 -0.00023 0.00166 0.00143 1.90824 A5 1.91636 0.00005 -0.00063 0.00348 0.00284 1.91920 A6 1.96232 -0.00038 0.00312 -0.00202 0.00108 1.96340 A7 1.90516 0.00003 -0.00074 -0.00079 -0.00153 1.90363 A8 1.90088 0.00008 -0.00220 -0.00167 -0.00387 1.89700 A9 1.96282 -0.00036 0.00346 -0.00146 0.00200 1.96482 A10 1.86968 0.00014 0.00485 0.00006 0.00492 1.87459 A11 1.91558 0.00012 -0.00109 0.00384 0.00275 1.91833 A12 1.90735 0.00002 -0.00420 0.00004 -0.00416 1.90319 A13 2.02102 0.00024 -0.01962 0.00602 -0.01361 2.00741 A14 2.17482 0.00028 -0.01410 0.00179 -0.01232 2.16250 A15 2.08726 -0.00053 0.03367 -0.00778 0.02588 2.11314 A16 2.01873 0.00008 -0.02119 0.00414 -0.01707 2.00166 A17 2.17619 0.00031 -0.01312 0.00226 -0.01090 2.16529 A18 2.08793 -0.00039 0.03411 -0.00600 0.02808 2.11600 A19 2.13190 -0.00049 -0.00852 -0.00086 -0.00938 2.12252 A20 2.12312 0.00036 0.00540 -0.00090 0.00450 2.12762 A21 2.02816 0.00013 0.00312 0.00175 0.00487 2.03303 A22 2.13142 -0.00049 -0.00887 -0.00098 -0.00986 2.12156 A23 2.12351 0.00034 0.00567 -0.00099 0.00467 2.12818 A24 2.02826 0.00015 0.00319 0.00197 0.00516 2.03342 D1 -3.13091 0.00010 0.00555 -0.00418 0.00136 -3.12955 D2 -1.09500 0.00033 0.00971 -0.00548 0.00422 -1.09077 D3 1.02192 0.00018 0.00514 -0.00753 -0.00240 1.01952 D4 1.11655 -0.00031 0.00158 -0.00568 -0.00410 1.11245 D5 -3.13072 -0.00009 0.00574 -0.00698 -0.00124 -3.13196 D6 -1.01380 -0.00024 0.00116 -0.00903 -0.00786 -1.02166 D7 -1.01562 -0.00021 0.00045 -0.00993 -0.00947 -1.02510 D8 1.02029 0.00002 0.00461 -0.01122 -0.00661 1.01368 D9 3.13721 -0.00013 0.00004 -0.01328 -0.01324 3.12398 D10 1.59296 -0.00075 -0.13552 -0.19216 -0.32759 1.26537 D11 -1.52044 -0.00113 -0.12398 -0.20881 -0.33286 -1.85330 D12 -2.64476 -0.00054 -0.13278 -0.19016 -0.32286 -2.96762 D13 0.52502 -0.00092 -0.12124 -0.20681 -0.32813 0.19690 D14 -0.51800 -0.00060 -0.13140 -0.18694 -0.31826 -0.83627 D15 2.65178 -0.00099 -0.11986 -0.20359 -0.32353 2.32825 D16 -0.29640 -0.00059 -0.06790 -0.12954 -0.19737 -0.49377 D17 2.85917 -0.00068 -0.06244 -0.13199 -0.19449 2.66468 D18 -2.42083 -0.00047 -0.06853 -0.13026 -0.19873 -2.61956 D19 0.73474 -0.00056 -0.06308 -0.13271 -0.19585 0.53888 D20 1.81682 -0.00071 -0.07132 -0.13258 -0.20384 1.61299 D21 -1.31079 -0.00080 -0.06586 -0.13503 -0.20096 -1.51175 D22 -0.02207 0.00008 -0.00815 -0.00225 -0.01049 -0.03255 D23 3.12126 0.00013 -0.00775 0.00042 -0.00742 3.11385 D24 3.13400 -0.00002 -0.00232 -0.00490 -0.00713 3.12687 D25 -0.00586 0.00003 -0.00192 -0.00222 -0.00406 -0.00992 D26 -0.03786 0.00036 -0.01467 0.00635 -0.00843 -0.04629 D27 3.10357 0.00060 -0.01530 0.01560 0.00018 3.10376 D28 3.13297 -0.00005 -0.00234 -0.01108 -0.01330 3.11966 D29 -0.00879 0.00019 -0.00297 -0.00183 -0.00469 -0.01348 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.739458 0.001800 NO RMS Displacement 0.214026 0.001200 NO Predicted change in Energy=-1.778064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128763 -0.111108 0.288104 2 1 0 -2.397355 -0.614752 1.218353 3 1 0 -2.542940 -0.695398 -0.530357 4 6 0 -0.593155 -0.084482 0.169686 5 1 0 -0.316529 0.426809 -0.749132 6 1 0 -0.188649 0.495151 1.000025 7 6 0 0.017443 -1.474615 0.191940 8 1 0 -0.549895 -2.213856 0.737462 9 6 0 -2.732560 1.274122 0.290268 10 1 0 -2.256291 1.972834 0.962507 11 6 0 1.153064 -1.781943 -0.379873 12 1 0 1.719510 -1.054765 -0.937481 13 1 0 1.567081 -2.768858 -0.322934 14 6 0 -3.765634 1.624242 -0.431914 15 1 0 -4.231987 0.937997 -1.118341 16 1 0 -4.187500 2.608064 -0.378462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091404 0.000000 3 H 1.087574 1.756613 0.000000 4 C 1.540397 2.153143 2.159847 0.000000 5 H 2.156248 3.047242 2.502822 1.087275 0.000000 6 H 2.153699 2.481518 3.049944 1.090441 1.755156 7 C 2.544523 2.761184 2.772085 1.518484 2.147688 8 H 2.667638 2.490280 2.808079 2.204194 3.039330 9 C 1.511105 2.131092 2.142053 2.537204 2.763241 10 H 2.194060 2.604028 3.070875 2.761728 3.013732 11 C 3.742762 4.064743 3.855343 2.496531 2.678551 12 H 4.147499 4.667955 4.296903 2.741475 2.525072 13 H 4.593066 4.767860 4.608094 3.480684 3.733887 14 C 2.491830 3.099785 2.624005 3.653257 3.664806 15 H 2.739026 3.352171 2.422104 3.993192 3.965911 16 H 3.475141 4.017584 3.693306 4.524333 4.458665 6 7 8 9 10 6 H 0.000000 7 C 2.139031 0.000000 8 H 2.745570 1.079789 0.000000 9 C 2.753550 3.889440 4.138840 0.000000 10 H 2.541672 4.201018 4.526677 1.080249 0.000000 11 C 2.981521 1.308073 2.082080 4.988657 5.246336 12 H 3.130054 2.085401 3.049446 5.172235 5.346336 13 H 3.935297 2.083635 2.431883 5.933685 6.225285 14 C 4.014986 4.929887 5.141927 1.308194 2.084237 15 H 4.586084 5.059169 5.189989 2.084572 3.050277 16 H 4.728153 5.888563 6.142342 2.084094 2.435423 11 12 13 14 15 11 C 0.000000 12 H 1.077299 0.000000 13 H 1.071752 1.827297 0.000000 14 C 5.983176 6.125315 6.910069 0.000000 15 H 6.078009 6.278864 6.928393 1.076847 0.000000 16 H 6.913305 6.972918 7.875885 1.071790 1.827162 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 0.623952 -0.518059 -0.196006 2 1 0 0.545010 -1.216151 -1.031230 3 1 0 0.607660 -1.103155 0.720625 4 6 0 -0.596972 0.420776 -0.223534 5 1 0 -0.519919 1.127949 0.598741 6 1 0 -0.575611 0.994714 -1.150464 7 6 0 -1.913050 -0.331705 -0.136895 8 1 0 -1.892710 -1.334706 -0.536292 9 6 0 1.931740 0.230838 -0.306830 10 1 0 1.965355 0.965385 -1.098189 11 6 0 -3.011794 0.174883 0.360284 12 1 0 -3.038617 1.169570 0.773144 13 1 0 -3.930298 -0.376923 0.382913 14 6 0 2.968339 0.012678 0.460791 15 1 0 2.934082 -0.704001 1.263783 16 1 0 3.891753 0.540849 0.330112 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0405403 1.3175135 1.3039762 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 212.3071121993 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) = -231.689465003 A.U. after 13 cycles Convg = 0.3534D-08 -V/T = 2.0017 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 -0.002806538 -0.003740297 -0.000245071 2 1 0.000720553 0.001002135 -0.001845916 3 1 0.000087539 0.001018619 0.001859005 4 6 0.003128251 0.002480450 -0.000839905 5 1 0.000514081 -0.000683172 0.002125759 6 1 -0.000938403 -0.001119543 -0.001278754 7 6 -0.011980916 0.006229047 0.005458003 8 1 0.003730994 0.000137184 -0.000531827 9 6 0.010089774 -0.005883593 0.007649402 10 1 -0.003537518 0.000037909 -0.001447853 11 6 0.007998508 -0.002873581 -0.005683271 12 1 -0.000392175 -0.001621591 0.001055930 13 1 0.000809894 -0.001051654 -0.000339163 14 6 -0.006710343 0.003585189 -0.006838604 15 1 -0.000303788 0.001249586 0.001707112 16 1 -0.000409912 0.001233310 -0.000804847 ------------------------------------------------------------------- Cartesian Forces: Max 0.011980916 RMS 0.003858929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010780931 RMS 0.002286397 Search for a local minimum. Step number 11 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 10 11 DE= -1.93D-03 DEPred=-1.78D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 9.36D-01 DXNew= 1.4270D+00 2.8090D+00 Trust test= 1.09D+00 RLast= 9.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00237 0.00272 0.01281 0.01282 Eigenvalues --- 0.02670 0.02679 0.02681 0.02731 0.03945 Eigenvalues --- 0.03957 0.05322 0.05366 0.09180 0.09259 Eigenvalues --- 0.12757 0.12761 0.14833 0.15087 0.16000 Eigenvalues --- 0.16000 0.16010 0.17425 0.21136 0.21983 Eigenvalues --- 0.22000 0.24841 0.27377 0.28612 0.31395 Eigenvalues --- 0.37191 0.37197 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37238 0.37353 0.41778 Eigenvalues --- 0.53930 1.06669 RFO step: Lambda=-1.31939800D-03 EMin= 6.92857000D-04 Quartic linear search produced a step of 0.48215. Iteration 1 RMS(Cart)= 0.15795966 RMS(Int)= 0.02158830 Iteration 2 RMS(Cart)= 0.03568225 RMS(Int)= 0.00060920 Iteration 3 RMS(Cart)= 0.00096252 RMS(Int)= 0.00003122 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00003122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06245 -0.00221 0.00272 -0.00207 0.00065 2.06311 R2 2.05522 -0.00198 0.00154 -0.00215 -0.00061 2.05460 R3 2.91093 0.00289 -0.00262 0.00665 0.00403 2.91496 R4 2.85558 0.00055 -0.00502 -0.00209 -0.00712 2.84846 R5 2.05465 -0.00199 0.00127 -0.00238 -0.00111 2.05354 R6 2.06063 -0.00192 0.00240 -0.00146 0.00094 2.06158 R7 2.86952 -0.00068 -0.00107 -0.00322 -0.00429 2.86523 R8 2.04050 -0.00232 0.00167 -0.00224 -0.00057 2.03994 R9 2.47190 0.01078 -0.00624 0.00682 0.00058 2.47248 R10 2.04137 -0.00244 0.00185 -0.00244 -0.00059 2.04078 R11 2.47213 0.01076 -0.00623 0.00678 0.00055 2.47268 R12 2.03580 -0.00185 0.00124 -0.00214 -0.00090 2.03490 R13 2.02532 0.00126 -0.00107 0.00120 0.00013 2.02545 R14 2.03495 -0.00175 0.00105 -0.00206 -0.00102 2.03393 R15 2.02539 0.00125 -0.00106 0.00121 0.00015 2.02554 A1 1.87528 -0.00035 0.00284 0.00250 0.00535 1.88062 A2 1.89529 0.00062 -0.00203 0.00169 -0.00037 1.89492 A3 1.90019 0.00045 -0.00331 0.00076 -0.00257 1.89762 A4 1.90824 0.00061 0.00069 0.00185 0.00253 1.91077 A5 1.91920 0.00030 0.00137 -0.00068 0.00069 1.91989 A6 1.96340 -0.00157 0.00052 -0.00572 -0.00521 1.95819 A7 1.90363 0.00046 -0.00074 0.00080 0.00006 1.90369 A8 1.89700 0.00060 -0.00187 0.00210 0.00023 1.89724 A9 1.96482 -0.00100 0.00096 -0.00213 -0.00117 1.96366 A10 1.87459 -0.00034 0.00237 0.00102 0.00339 1.87799 A11 1.91833 0.00014 0.00133 -0.00085 0.00048 1.91881 A12 1.90319 0.00017 -0.00201 -0.00077 -0.00278 1.90041 A13 2.00741 0.00108 -0.00656 0.00084 -0.00573 2.00169 A14 2.16250 0.00314 -0.00594 0.00546 -0.00048 2.16203 A15 2.11314 -0.00422 0.01248 -0.00626 0.00622 2.11936 A16 2.00166 0.00114 -0.00823 0.00048 -0.00784 1.99381 A17 2.16529 0.00328 -0.00525 0.00618 0.00084 2.16613 A18 2.11600 -0.00442 0.01354 -0.00621 0.00724 2.12324 A19 2.12252 0.00053 -0.00452 -0.00053 -0.00506 2.11746 A20 2.12762 0.00025 0.00217 0.00108 0.00325 2.13087 A21 2.03303 -0.00078 0.00235 -0.00053 0.00182 2.03485 A22 2.12156 0.00053 -0.00475 -0.00072 -0.00549 2.11607 A23 2.12818 0.00026 0.00225 0.00127 0.00351 2.13169 A24 2.03342 -0.00078 0.00249 -0.00047 0.00200 2.03542 D1 -3.12955 -0.00008 0.00066 -0.01195 -0.01129 -3.14084 D2 -1.09077 0.00010 0.00204 -0.00911 -0.00708 -1.09785 D3 1.01952 0.00008 -0.00116 -0.01000 -0.01116 1.00836 D4 1.11245 -0.00035 -0.00198 -0.01692 -0.01890 1.09354 D5 -3.13196 -0.00017 -0.00060 -0.01409 -0.01469 3.13654 D6 -1.02166 -0.00019 -0.00379 -0.01498 -0.01877 -1.04044 D7 -1.02510 -0.00010 -0.00457 -0.01348 -0.01805 -1.04315 D8 1.01368 0.00008 -0.00319 -0.01065 -0.01383 0.99985 D9 3.12398 0.00006 -0.00638 -0.01154 -0.01792 3.10606 D10 1.26537 -0.00031 -0.15795 -0.04778 -0.20577 1.05959 D11 -1.85330 -0.00072 -0.16049 -0.06975 -0.23017 -2.08348 D12 -2.96762 -0.00030 -0.15567 -0.04470 -0.20042 3.11515 D13 0.19690 -0.00072 -0.15821 -0.06666 -0.22482 -0.02792 D14 -0.83627 -0.00038 -0.15345 -0.04676 -0.20027 -1.03653 D15 2.32825 -0.00080 -0.15599 -0.06872 -0.22467 2.10358 D16 -0.49377 -0.00086 -0.09516 -0.15874 -0.25390 -0.74766 D17 2.66468 -0.00093 -0.09377 -0.16122 -0.25500 2.40968 D18 -2.61956 -0.00087 -0.09582 -0.15770 -0.25352 -2.87308 D19 0.53888 -0.00094 -0.09443 -0.16018 -0.25462 0.28426 D20 1.61299 -0.00064 -0.09828 -0.15799 -0.25626 1.35672 D21 -1.51175 -0.00071 -0.09689 -0.16047 -0.25737 -1.76912 D22 -0.03255 0.00030 -0.00506 0.00643 0.00136 -0.03119 D23 3.11385 0.00019 -0.00358 0.00276 -0.00082 3.11302 D24 3.12687 0.00017 -0.00344 0.00373 0.00030 3.12717 D25 -0.00992 0.00007 -0.00196 0.00006 -0.00188 -0.01180 D26 -0.04629 0.00116 -0.00407 0.03920 0.03521 -0.01108 D27 3.10376 0.00087 0.00009 0.02739 0.02756 3.13131 D28 3.11966 0.00064 -0.00641 0.01576 0.00927 3.12893 D29 -0.01348 0.00035 -0.00226 0.00395 0.00162 -0.01186 Item Value Threshold Converged? Maximum Force 0.010781 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.568772 0.001800 NO RMS Displacement 0.185568 0.001200 NO Predicted change in Energy=-1.535120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137143 -0.142690 0.340474 2 1 0 -2.396919 -0.661101 1.265506 3 1 0 -2.525337 -0.729324 -0.488548 4 6 0 -0.600181 -0.061396 0.237853 5 1 0 -0.332373 0.454274 -0.680437 6 1 0 -0.224867 0.533503 1.071750 7 6 0 0.057064 -1.427268 0.274415 8 1 0 -0.351661 -2.104799 1.008712 9 6 0 -2.779921 1.220670 0.352898 10 1 0 -2.461124 1.853694 1.167703 11 6 0 1.053497 -1.778001 -0.497575 12 1 0 1.451270 -1.105387 -1.238463 13 1 0 1.513774 -2.743585 -0.429826 14 6 0 -3.650351 1.629646 -0.534357 15 1 0 -3.954778 0.997334 -1.350411 16 1 0 -4.095108 2.603873 -0.489843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091749 0.000000 3 H 1.087249 1.760071 0.000000 4 C 1.542528 2.154990 2.163333 0.000000 5 H 2.157735 3.048459 2.499363 1.086689 0.000000 6 H 2.156108 2.486449 3.053100 1.090940 1.757269 7 C 2.543433 2.755232 2.781732 1.516217 2.145601 8 H 2.735756 2.516602 2.976338 2.198063 3.066342 9 C 1.507338 2.126172 2.139000 2.531442 2.765074 10 H 2.185136 2.517515 3.069083 2.827596 3.147313 11 C 3.681950 4.032529 3.729324 2.494441 2.633842 12 H 4.036897 4.612570 4.064135 2.734570 2.434198 13 H 4.548320 4.743881 4.513880 3.479761 3.700995 14 C 2.489237 3.171454 2.613904 3.572040 3.523041 15 H 2.731766 3.467038 2.401553 3.859640 3.723654 16 H 3.473710 4.077395 3.684343 4.455078 4.337657 6 7 8 9 10 6 H 0.000000 7 C 2.135381 0.000000 8 H 2.642099 1.079489 0.000000 9 C 2.741760 3.881523 4.169567 0.000000 10 H 2.598645 4.231305 4.488294 1.079934 0.000000 11 C 3.072466 1.308381 2.085706 4.940691 5.321176 12 H 3.291273 2.082358 3.049455 5.083891 5.463755 13 H 4.002113 2.085821 2.440755 5.896083 6.283859 14 C 3.938915 4.872757 5.216177 1.308484 2.088413 15 H 4.471492 4.961212 5.307650 2.081209 3.050452 16 H 4.658730 5.837355 6.199246 2.086427 2.445431 11 12 13 14 15 11 C 0.000000 12 H 1.076822 0.000000 13 H 1.071820 1.827975 0.000000 14 C 5.808580 5.831184 6.767885 0.000000 15 H 5.789010 5.801666 6.689321 1.076308 0.000000 16 H 6.760844 6.714264 7.749739 1.071871 1.827905 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 0.607176 -0.460716 0.396951 2 1 0 0.508008 -1.515919 0.658922 3 1 0 0.560385 0.115297 1.317892 4 6 0 -0.572733 -0.068154 -0.515794 5 1 0 -0.481595 0.981389 -0.782341 6 1 0 -0.510654 -0.649080 -1.437108 7 6 0 -1.918835 -0.321517 0.134382 8 1 0 -1.995629 -1.260802 0.660828 9 6 0 1.940465 -0.252049 -0.274514 10 1 0 2.070525 -0.815512 -1.186572 11 6 0 -2.930018 0.505769 0.063908 12 1 0 -2.847463 1.448163 -0.450509 13 1 0 -3.877927 0.285961 0.513297 14 6 0 2.877231 0.538168 0.183918 15 1 0 2.736109 1.105566 1.087568 16 1 0 3.818524 0.655932 -0.315089 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9709690 1.3650358 1.3438288 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 212.9358877384 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) = -231.691115245 A.U. after 13 cycles Convg = 0.8706D-08 -V/T = 2.0016 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 -0.003533490 -0.005308315 0.001152573 2 1 0.000633539 0.000269317 -0.002713744 3 1 0.000840209 0.000666161 0.001909118 4 6 0.003617688 0.001924604 -0.000440089 5 1 0.000366086 -0.000409121 0.002106579 6 1 -0.001012063 -0.000922863 -0.001595934 7 6 -0.011025779 0.007411452 0.007003627 8 1 0.003523761 -0.000442142 -0.001365075 9 6 0.009328427 -0.004632546 0.008233871 10 1 -0.003249588 0.001303457 -0.002636762 11 6 0.006279085 -0.003037382 -0.006472895 12 1 0.000332217 -0.001615388 0.001119840 13 1 0.000518972 -0.001083559 -0.000446031 14 6 -0.005595549 0.003460283 -0.006292236 15 1 -0.000690386 0.001324472 0.000966902 16 1 -0.000333129 0.001091570 -0.000529744 ------------------------------------------------------------------- Cartesian Forces: Max 0.011025779 RMS 0.003819022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010389629 RMS 0.002315286 Search for a local minimum. Step number 12 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 11 12 DE= -1.65D-03 DEPred=-1.54D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 8.20D-01 DXNew= 2.4000D+00 2.4588D+00 Trust test= 1.07D+00 RLast= 8.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00237 0.00311 0.01263 0.01301 Eigenvalues --- 0.02557 0.02681 0.02691 0.02716 0.03959 Eigenvalues --- 0.04007 0.05342 0.05382 0.09167 0.09408 Eigenvalues --- 0.12717 0.12752 0.14753 0.14968 0.16000 Eigenvalues --- 0.16000 0.16059 0.16885 0.20313 0.21977 Eigenvalues --- 0.22030 0.24731 0.26951 0.29089 0.31004 Eigenvalues --- 0.37029 0.37201 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37246 0.37313 0.38155 Eigenvalues --- 0.53931 0.76768 RFO step: Lambda=-1.38342513D-03 EMin= 9.41885801D-04 Quartic linear search produced a step of 0.70807. Iteration 1 RMS(Cart)= 0.12183043 RMS(Int)= 0.02806813 Iteration 2 RMS(Cart)= 0.04549218 RMS(Int)= 0.00101215 Iteration 3 RMS(Cart)= 0.00147157 RMS(Int)= 0.00007216 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00007216 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06311 -0.00258 0.00046 -0.00721 -0.00674 2.05637 R2 2.05460 -0.00212 -0.00043 -0.00525 -0.00569 2.04892 R3 2.91496 0.00269 0.00285 0.00878 0.01163 2.92659 R4 2.84846 0.00253 -0.00504 0.00588 0.00084 2.84929 R5 2.05354 -0.00188 -0.00078 -0.00441 -0.00519 2.04835 R6 2.06158 -0.00207 0.00067 -0.00526 -0.00459 2.05699 R7 2.86523 -0.00128 -0.00303 -0.01119 -0.01423 2.85101 R8 2.03994 -0.00199 -0.00040 -0.00428 -0.00468 2.03526 R9 2.47248 0.01039 0.00041 0.01191 0.01232 2.48480 R10 2.04078 -0.00218 -0.00042 -0.00512 -0.00554 2.03524 R11 2.47268 0.01021 0.00039 0.01127 0.01166 2.48433 R12 2.03490 -0.00166 -0.00064 -0.00413 -0.00477 2.03013 R13 2.02545 0.00117 0.00009 0.00249 0.00258 2.02803 R14 2.03393 -0.00132 -0.00072 -0.00281 -0.00353 2.03039 R15 2.02554 0.00111 0.00011 0.00226 0.00237 2.02791 A1 1.88062 -0.00070 0.00379 -0.00146 0.00228 1.88291 A2 1.89492 0.00063 -0.00026 0.00224 0.00203 1.89695 A3 1.89762 0.00114 -0.00182 0.01364 0.01181 1.90943 A4 1.91077 0.00035 0.00179 -0.00625 -0.00448 1.90629 A5 1.91989 0.00090 0.00049 0.00445 0.00484 1.92473 A6 1.95819 -0.00227 -0.00369 -0.01213 -0.01583 1.94235 A7 1.90369 0.00059 0.00004 0.00016 0.00021 1.90390 A8 1.89724 0.00060 0.00016 0.00076 0.00092 1.89816 A9 1.96366 -0.00167 -0.00083 -0.00880 -0.00963 1.95403 A10 1.87799 -0.00053 0.00240 0.00045 0.00284 1.88083 A11 1.91881 0.00047 0.00034 0.00258 0.00290 1.92171 A12 1.90041 0.00058 -0.00197 0.00521 0.00323 1.90364 A13 2.00169 0.00133 -0.00405 0.01057 0.00646 2.00815 A14 2.16203 0.00347 -0.00034 0.01447 0.01407 2.17610 A15 2.11936 -0.00479 0.00440 -0.02477 -0.02043 2.09893 A16 1.99381 0.00233 -0.00555 0.01858 0.01283 2.00664 A17 2.16613 0.00304 0.00059 0.01052 0.01092 2.17705 A18 2.12324 -0.00537 0.00512 -0.02912 -0.02419 2.09905 A19 2.11746 0.00115 -0.00358 0.00655 0.00297 2.12043 A20 2.13087 -0.00018 0.00230 -0.00355 -0.00125 2.12962 A21 2.03485 -0.00096 0.00129 -0.00300 -0.00172 2.03313 A22 2.11607 0.00116 -0.00389 0.00663 0.00274 2.11880 A23 2.13169 -0.00018 0.00249 -0.00359 -0.00111 2.13058 A24 2.03542 -0.00098 0.00142 -0.00304 -0.00163 2.03380 D1 -3.14084 -0.00033 -0.00800 -0.01630 -0.02430 3.11805 D2 -1.09785 -0.00030 -0.00501 -0.01524 -0.02026 -1.11811 D3 1.00836 -0.00023 -0.00790 -0.01380 -0.02171 0.98665 D4 1.09354 -0.00005 -0.01338 -0.01232 -0.02568 1.06787 D5 3.13654 -0.00002 -0.01040 -0.01127 -0.02164 3.11489 D6 -1.04044 0.00005 -0.01329 -0.00983 -0.02309 -1.06353 D7 -1.04315 0.00009 -0.01278 -0.00536 -0.01815 -1.06130 D8 0.99985 0.00012 -0.00980 -0.00430 -0.01412 0.98573 D9 3.10606 0.00019 -0.01269 -0.00286 -0.01557 3.09049 D10 1.05959 -0.00011 -0.14570 0.05433 -0.09131 0.96828 D11 -2.08348 -0.00029 -0.16298 0.04141 -0.12171 -2.20518 D12 3.11515 0.00024 -0.14191 0.06318 -0.07860 3.03655 D13 -0.02792 0.00006 -0.15919 0.05026 -0.10899 -0.13692 D14 -1.03653 -0.00023 -0.14180 0.05003 -0.09166 -1.12820 D15 2.10358 -0.00040 -0.15908 0.03711 -0.12206 1.98152 D16 -0.74766 -0.00064 -0.17978 -0.09998 -0.27970 -1.02736 D17 2.40968 -0.00081 -0.18056 -0.11863 -0.29926 2.11042 D18 -2.87308 -0.00060 -0.17951 -0.09602 -0.27546 3.13464 D19 0.28426 -0.00076 -0.18029 -0.11467 -0.29502 -0.01076 D20 1.35672 -0.00057 -0.18145 -0.10112 -0.28251 1.07421 D21 -1.76912 -0.00073 -0.18224 -0.11976 -0.30207 -2.07119 D22 -0.03119 0.00046 0.00096 0.02498 0.02585 -0.00534 D23 3.11302 0.00042 -0.00058 0.02497 0.02430 3.13732 D24 3.12717 0.00022 0.00021 0.00478 0.00509 3.13225 D25 -0.01180 0.00018 -0.00133 0.00478 0.00354 -0.00826 D26 -0.01108 0.00059 0.02493 0.02175 0.04653 0.03545 D27 3.13131 0.00047 0.01951 0.02376 0.04312 -3.10875 D28 3.12893 0.00041 0.00656 0.00795 0.01466 -3.13959 D29 -0.01186 0.00029 0.00114 0.00996 0.01125 -0.00061 Item Value Threshold Converged? Maximum Force 0.010390 0.000450 NO RMS Force 0.002315 0.000300 NO Maximum Displacement 0.549788 0.001800 NO RMS Displacement 0.161410 0.001200 NO Predicted change in Energy=-1.456438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129951 -0.182025 0.347097 2 1 0 -2.398941 -0.745790 1.238137 3 1 0 -2.451485 -0.752144 -0.517285 4 6 0 -0.590151 -0.021113 0.307765 5 1 0 -0.313086 0.519235 -0.590116 6 1 0 -0.278561 0.575008 1.163573 7 6 0 0.117502 -1.352848 0.350777 8 1 0 -0.096435 -1.955308 1.217512 9 6 0 -2.819890 1.158348 0.375178 10 1 0 -2.633099 1.747494 1.257194 11 6 0 0.939516 -1.793591 -0.576048 12 1 0 1.160334 -1.212918 -1.452504 13 1 0 1.423613 -2.748357 -0.499904 14 6 0 -3.572100 1.634066 -0.592387 15 1 0 -3.771801 1.061379 -1.479274 16 1 0 -4.019628 2.608006 -0.539864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088182 0.000000 3 H 1.084240 1.756219 0.000000 4 C 1.548684 2.159275 2.163256 0.000000 5 H 2.161280 3.048539 2.488867 1.083943 0.000000 6 H 2.160411 2.499216 3.050937 1.088510 1.754915 7 C 2.534144 2.736496 2.777421 1.508688 2.139014 8 H 2.835021 2.600941 3.162812 2.193742 3.072103 9 C 1.507781 2.132519 2.140606 2.523372 2.761218 10 H 2.191912 2.504328 3.070823 2.864092 3.209928 11 C 3.587614 3.941377 3.547810 2.502536 2.630280 12 H 3.889381 4.486223 3.759280 2.753752 2.432085 13 H 4.464447 4.652201 4.359077 3.485030 3.701543 14 C 2.502121 3.223482 2.637313 3.527309 3.444420 15 H 2.752699 3.540470 2.440804 3.806336 3.612095 16 H 3.484516 4.127452 3.708126 4.403641 4.254873 6 7 8 9 10 6 H 0.000000 7 C 2.129350 0.000000 8 H 2.537435 1.077013 0.000000 9 C 2.724005 3.864579 4.221562 0.000000 10 H 2.631984 4.242584 4.488539 1.077003 0.000000 11 C 3.181235 1.314902 2.077547 4.873593 5.353844 12 H 3.480080 2.087799 3.042958 4.980513 5.522377 13 H 4.087701 2.092135 2.426723 5.833989 6.305314 14 C 3.879743 4.839874 5.314094 1.314653 2.077388 15 H 4.407258 4.929934 5.466385 2.086751 3.042311 16 H 4.585887 5.796331 6.269263 2.092411 2.427419 11 12 13 14 15 11 C 0.000000 12 H 1.074298 0.000000 13 H 1.073185 1.826016 0.000000 14 C 5.666020 5.589370 6.646152 0.000000 15 H 5.582399 5.431307 6.516562 1.074439 0.000000 16 H 6.630873 6.501107 7.636825 1.073126 1.826463 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 0.572764 -0.372824 0.517179 2 1 0 0.445931 -1.317327 1.042505 3 1 0 0.480902 0.427014 1.243400 4 6 0 -0.553510 -0.236224 -0.536990 5 1 0 -0.447317 0.713774 -1.048027 6 1 0 -0.437981 -1.026118 -1.276973 7 6 0 -1.924054 -0.340138 0.085066 8 1 0 -2.118166 -1.260305 0.610012 9 6 0 1.934588 -0.338059 -0.129063 10 1 0 2.145121 -1.161488 -0.790559 11 6 0 -2.846417 0.594980 0.023692 12 1 0 -2.671012 1.523567 -0.487264 13 1 0 -3.810456 0.474082 0.479476 14 6 0 2.819528 0.619416 0.039560 15 1 0 2.629236 1.448218 0.696290 16 1 0 3.766352 0.615680 -0.465524 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6218433 1.4147814 1.3728369 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 213.3307907695 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) = -231.692463289 A.U. after 13 cycles Convg = 0.4147D-08 -V/T = 2.0017 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 -0.001880295 -0.001894778 0.000707286 2 1 0.000068795 -0.000183954 -0.001037406 3 1 0.000243343 -0.000101031 0.000436110 4 6 0.001934887 0.001097285 0.000079826 5 1 -0.000043989 0.000382820 0.000427092 6 1 -0.000549659 0.000093193 -0.000864505 7 6 -0.001813822 0.000860186 0.001571832 8 1 0.001073255 -0.000762475 -0.000162606 9 6 0.002541236 -0.000002800 0.001525917 10 1 -0.000745855 0.001013364 -0.000448412 11 6 0.000036004 -0.000707548 -0.000812593 12 1 0.000698357 -0.000123414 -0.000177160 13 1 -0.000151708 -0.000159374 -0.000116496 14 6 -0.000844142 0.000045414 -0.000780189 15 1 -0.000152749 0.000570259 -0.000565441 16 1 -0.000413657 -0.000127147 0.000216745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541236 RMS 0.000891614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001814699 RMS 0.000612954 Search for a local minimum. Step number 13 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 12 13 DE= -1.35D-03 DEPred=-1.46D-03 R= 9.26D-01 SS= 1.41D+00 RLast= 7.61D-01 DXNew= 4.0363D+00 2.2824D+00 Trust test= 9.26D-01 RLast= 7.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00309 0.01259 0.01300 Eigenvalues --- 0.02566 0.02682 0.02699 0.02759 0.04014 Eigenvalues --- 0.04087 0.05366 0.05412 0.09004 0.09063 Eigenvalues --- 0.12609 0.12682 0.13483 0.14872 0.15999 Eigenvalues --- 0.16000 0.16044 0.16364 0.20307 0.22017 Eigenvalues --- 0.22057 0.23309 0.26578 0.28931 0.30753 Eigenvalues --- 0.36303 0.37201 0.37223 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37238 0.37258 0.38050 Eigenvalues --- 0.53938 0.71115 RFO step: Lambda=-1.78374395D-04 EMin= 1.53503159D-03 Quartic linear search produced a step of 0.20430. Iteration 1 RMS(Cart)= 0.03981489 RMS(Int)= 0.00074026 Iteration 2 RMS(Cart)= 0.00107368 RMS(Int)= 0.00003567 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00003566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05637 -0.00077 -0.00138 -0.00135 -0.00273 2.05364 R2 2.04892 -0.00037 -0.00116 -0.00028 -0.00144 2.04748 R3 2.92659 0.00125 0.00238 0.00377 0.00615 2.93273 R4 2.84929 0.00116 0.00017 0.00179 0.00196 2.85126 R5 2.04835 -0.00017 -0.00106 0.00020 -0.00086 2.04750 R6 2.05699 -0.00079 -0.00094 -0.00165 -0.00259 2.05440 R7 2.85101 0.00072 -0.00291 0.00299 0.00008 2.85109 R8 2.03526 0.00008 -0.00096 0.00115 0.00019 2.03545 R9 2.48480 0.00148 0.00252 -0.00034 0.00218 2.48698 R10 2.03524 0.00006 -0.00113 0.00115 0.00002 2.03526 R11 2.48433 0.00181 0.00238 0.00048 0.00286 2.48719 R12 2.03013 0.00022 -0.00097 0.00135 0.00038 2.03051 R13 2.02803 0.00007 0.00053 -0.00025 0.00028 2.02831 R14 2.03039 0.00019 -0.00072 0.00106 0.00034 2.03073 R15 2.02791 0.00007 0.00048 -0.00019 0.00029 2.02820 A1 1.88291 -0.00032 0.00047 -0.00402 -0.00356 1.87935 A2 1.89695 0.00018 0.00041 0.00133 0.00176 1.89871 A3 1.90943 0.00035 0.00241 0.00353 0.00593 1.91536 A4 1.90629 -0.00006 -0.00091 -0.00239 -0.00331 1.90298 A5 1.92473 0.00026 0.00099 0.00056 0.00152 1.92625 A6 1.94235 -0.00040 -0.00323 0.00084 -0.00240 1.93995 A7 1.90390 0.00024 0.00004 -0.00196 -0.00191 1.90199 A8 1.89816 0.00021 0.00019 -0.00083 -0.00062 1.89753 A9 1.95403 -0.00140 -0.00197 -0.00556 -0.00752 1.94651 A10 1.88083 -0.00042 0.00058 -0.00323 -0.00268 1.87815 A11 1.92171 0.00062 0.00059 0.00428 0.00485 1.92656 A12 1.90364 0.00078 0.00066 0.00730 0.00795 1.91159 A13 2.00815 0.00104 0.00132 0.00691 0.00820 2.01634 A14 2.17610 0.00047 0.00287 0.00042 0.00327 2.17936 A15 2.09893 -0.00151 -0.00417 -0.00736 -0.01156 2.08737 A16 2.00664 0.00131 0.00262 0.00737 0.00987 2.01651 A17 2.17705 0.00013 0.00223 -0.00085 0.00126 2.17831 A18 2.09905 -0.00142 -0.00494 -0.00565 -0.01071 2.08834 A19 2.12043 0.00077 0.00061 0.00478 0.00539 2.12582 A20 2.12962 -0.00038 -0.00026 -0.00299 -0.00325 2.12637 A21 2.03313 -0.00039 -0.00035 -0.00179 -0.00214 2.03099 A22 2.11880 0.00097 0.00056 0.00629 0.00684 2.12564 A23 2.13058 -0.00049 -0.00023 -0.00386 -0.00409 2.12649 A24 2.03380 -0.00048 -0.00033 -0.00243 -0.00277 2.03103 D1 3.11805 -0.00013 -0.00496 -0.00651 -0.01147 3.10658 D2 -1.11811 -0.00039 -0.00414 -0.01194 -0.01609 -1.13420 D3 0.98665 -0.00016 -0.00444 -0.00689 -0.01133 0.97533 D4 1.06787 0.00019 -0.00525 -0.00110 -0.00634 1.06153 D5 3.11489 -0.00007 -0.00442 -0.00654 -0.01096 3.10394 D6 -1.06353 0.00016 -0.00472 -0.00148 -0.00620 -1.06972 D7 -1.06130 0.00017 -0.00371 -0.00074 -0.00445 -1.06575 D8 0.98573 -0.00009 -0.00288 -0.00618 -0.00907 0.97666 D9 3.09049 0.00014 -0.00318 -0.00112 -0.00431 3.08618 D10 0.96828 -0.00003 -0.01865 0.00189 -0.01681 0.95147 D11 -2.20518 0.00028 -0.02486 0.03314 0.00829 -2.19689 D12 3.03655 -0.00006 -0.01606 -0.00053 -0.01661 3.01994 D13 -0.13692 0.00025 -0.02227 0.03072 0.00849 -0.12842 D14 -1.12820 -0.00024 -0.01873 -0.00262 -0.02137 -1.14957 D15 1.98152 0.00007 -0.02494 0.02863 0.00373 1.98525 D16 -1.02736 -0.00014 -0.05714 -0.01385 -0.07095 -1.09832 D17 2.11042 -0.00027 -0.06114 -0.02181 -0.08299 2.02743 D18 3.13464 0.00006 -0.05627 -0.01058 -0.06680 3.06784 D19 -0.01076 -0.00006 -0.06027 -0.01854 -0.07884 -0.08959 D20 1.07421 -0.00025 -0.05772 -0.01354 -0.07124 1.00298 D21 -2.07119 -0.00038 -0.06171 -0.02150 -0.08327 -2.15446 D22 -0.00534 0.00041 0.00528 0.01696 0.02219 0.01684 D23 3.13732 0.00027 0.00496 0.01086 0.01577 -3.13009 D24 3.13225 0.00028 0.00104 0.00864 0.00974 -3.14119 D25 -0.00826 0.00014 0.00072 0.00255 0.00332 -0.00494 D26 0.03545 -0.00049 0.00951 -0.03206 -0.02250 0.01295 D27 -3.10875 -0.00060 0.00881 -0.03659 -0.02773 -3.13648 D28 -3.13959 -0.00011 0.00299 0.00097 0.00392 -3.13567 D29 -0.00061 -0.00022 0.00230 -0.00356 -0.00131 -0.00192 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.123499 0.001800 NO RMS Displacement 0.039954 0.001200 NO Predicted change in Energy=-1.413874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117576 -0.183813 0.338540 2 1 0 -2.394668 -0.766549 1.212978 3 1 0 -2.415941 -0.745031 -0.538920 4 6 0 -0.576027 -0.005070 0.324966 5 1 0 -0.292969 0.545177 -0.564447 6 1 0 -0.286289 0.591084 1.186666 7 6 0 0.135860 -1.334558 0.369187 8 1 0 -0.031082 -1.921187 1.256979 9 6 0 -2.820148 1.151031 0.372065 10 1 0 -2.674942 1.729759 1.268698 11 6 0 0.906125 -1.807743 -0.587259 12 1 0 1.096995 -1.252672 -1.487267 13 1 0 1.381662 -2.766778 -0.508777 14 6 0 -3.565997 1.632103 -0.599827 15 1 0 -3.738199 1.081878 -1.506690 16 1 0 -4.040962 2.591811 -0.527041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086739 0.000000 3 H 1.083478 1.752159 0.000000 4 C 1.551936 2.162376 2.163129 0.000000 5 H 2.162407 3.049099 2.484411 1.083490 0.000000 6 H 2.161803 2.507812 3.049306 1.087141 1.751727 7 C 2.530440 2.727304 2.771983 1.508733 2.142188 8 H 2.866262 2.630907 3.208762 2.199345 3.077195 9 C 1.508821 2.136651 2.142039 2.524850 2.762380 10 H 2.199456 2.512610 3.075573 2.881962 3.230704 11 C 3.554859 3.901304 3.488240 2.505705 2.640943 12 H 3.848311 4.440647 3.673933 2.764001 2.452725 13 H 4.431063 4.607171 4.302344 3.486360 3.711676 14 C 2.505196 3.226732 2.641421 3.532068 3.448967 15 H 2.762837 3.552231 2.454086 3.812578 3.611852 16 H 3.486077 4.125110 3.711516 4.413104 4.270545 6 7 8 9 10 6 H 0.000000 7 C 2.134145 0.000000 8 H 2.526179 1.077116 0.000000 9 C 2.719845 3.862142 4.242698 0.000000 10 H 2.647447 4.254381 4.507720 1.077014 0.000000 11 C 3.212947 1.316055 2.071820 4.853839 5.364936 12 H 3.530273 2.092106 3.041439 4.957713 5.542359 13 H 4.114830 2.091435 2.414283 5.812084 6.311442 14 C 3.877082 4.841881 5.345019 1.316167 2.072414 15 H 4.405760 4.936234 5.513527 2.092204 3.041881 16 H 4.586640 5.802192 6.295159 2.091561 2.415331 11 12 13 14 15 11 C 0.000000 12 H 1.074500 0.000000 13 H 1.073333 1.825102 0.000000 14 C 5.642037 5.554546 6.621010 0.000000 15 H 5.546622 5.369321 6.482358 1.074617 0.000000 16 H 6.620678 6.488504 7.623625 1.073279 1.825178 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 0.560851 -0.332378 0.536415 2 1 0 0.425659 -1.226619 1.138957 3 1 0 0.456462 0.524489 1.191249 4 6 0 -0.553558 -0.283505 -0.542571 5 1 0 -0.442864 0.625003 -1.122495 6 1 0 -0.421055 -1.123908 -1.219357 7 6 0 -1.927563 -0.347073 0.077384 8 1 0 -2.152534 -1.252560 0.615585 9 6 0 1.930687 -0.346193 -0.095959 10 1 0 2.167252 -1.224839 -0.672135 11 6 0 -2.826280 0.612306 0.014937 12 1 0 -2.639497 1.529683 -0.512396 13 1 0 -3.787307 0.519133 0.483753 14 6 0 2.815743 0.622452 0.007481 15 1 0 2.617950 1.511503 0.577803 16 1 0 3.776654 0.564464 -0.467088 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4197980 1.4225356 1.3776972 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 213.3106397591 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) = -231.692582772 A.U. after 11 cycles Convg = 0.3555D-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 0.000533491 0.000319044 -0.000426199 2 1 -0.000191249 0.000187695 0.000042450 3 1 -0.000003101 0.000028999 -0.000160591 4 6 0.000537790 0.000024678 0.000331839 5 1 0.000087803 -0.000095063 -0.000133048 6 1 -0.000064430 -0.000055948 -0.000057385 7 6 -0.000112124 -0.000269349 0.000134133 8 1 -0.000059175 0.000110522 0.000063026 9 6 -0.001396103 -0.000498814 0.000706855 10 1 0.000416832 0.000166197 -0.000169265 11 6 0.000059371 0.000250281 -0.000017488 12 1 -0.000010391 -0.000044228 -0.000110912 13 1 -0.000026125 -0.000050815 -0.000088766 14 6 0.000000772 -0.000336598 0.000113670 15 1 -0.000011231 0.000060287 -0.000027026 16 1 0.000237872 0.000203112 -0.000201294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396103 RMS 0.000307025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000795101 RMS 0.000181881 Search for a local minimum. Step number 14 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 13 14 DE= -1.19D-04 DEPred=-1.41D-04 R= 8.45D-01 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 4.0363D+00 5.9693D-01 Trust test= 8.45D-01 RLast= 1.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00236 0.00284 0.01238 0.01480 Eigenvalues --- 0.02543 0.02682 0.02685 0.02990 0.04020 Eigenvalues --- 0.04150 0.05362 0.05436 0.08939 0.09206 Eigenvalues --- 0.12563 0.12613 0.13265 0.14862 0.15996 Eigenvalues --- 0.16000 0.16044 0.16375 0.20299 0.21365 Eigenvalues --- 0.22047 0.24025 0.26465 0.28928 0.30645 Eigenvalues --- 0.36307 0.37166 0.37225 0.37228 0.37230 Eigenvalues --- 0.37230 0.37234 0.37237 0.37255 0.38052 Eigenvalues --- 0.53964 0.70878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-8.17910760D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90906 0.09094 Iteration 1 RMS(Cart)= 0.01379168 RMS(Int)= 0.00008566 Iteration 2 RMS(Cart)= 0.00015673 RMS(Int)= 0.00001559 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001559 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05364 -0.00002 0.00025 -0.00091 -0.00066 2.05298 R2 2.04748 0.00012 0.00013 -0.00011 0.00002 2.04749 R3 2.93273 0.00039 -0.00056 0.00285 0.00229 2.93502 R4 2.85126 0.00000 -0.00018 0.00102 0.00084 2.85210 R5 2.04750 0.00008 0.00008 -0.00004 0.00003 2.04753 R6 2.05440 -0.00009 0.00024 -0.00107 -0.00084 2.05356 R7 2.85109 -0.00007 -0.00001 0.00051 0.00050 2.85159 R8 2.03545 0.00000 -0.00002 -0.00012 -0.00014 2.03531 R9 2.48698 0.00012 -0.00020 0.00118 0.00098 2.48796 R10 2.03526 0.00000 0.00000 -0.00016 -0.00016 2.03510 R11 2.48719 -0.00007 -0.00026 0.00107 0.00081 2.48800 R12 2.03051 0.00007 -0.00003 0.00023 0.00020 2.03071 R13 2.02831 0.00003 -0.00003 0.00014 0.00011 2.02842 R14 2.03073 -0.00001 -0.00003 0.00002 -0.00001 2.03072 R15 2.02820 0.00006 -0.00003 0.00023 0.00020 2.02840 A1 1.87935 0.00015 0.00032 -0.00016 0.00016 1.87951 A2 1.89871 -0.00010 -0.00016 0.00053 0.00037 1.89908 A3 1.91536 -0.00043 -0.00054 -0.00194 -0.00248 1.91288 A4 1.90298 -0.00020 0.00030 -0.00075 -0.00045 1.90253 A5 1.92625 -0.00024 -0.00014 -0.00067 -0.00081 1.92544 A6 1.93995 0.00080 0.00022 0.00292 0.00314 1.94309 A7 1.90199 0.00010 0.00017 -0.00056 -0.00039 1.90159 A8 1.89753 0.00007 0.00006 0.00078 0.00084 1.89838 A9 1.94651 -0.00024 0.00068 -0.00336 -0.00268 1.94384 A10 1.87815 0.00001 0.00024 0.00060 0.00085 1.87900 A11 1.92656 -0.00005 -0.00044 -0.00037 -0.00081 1.92575 A12 1.91159 0.00012 -0.00072 0.00305 0.00232 1.91391 A13 2.01634 0.00001 -0.00075 0.00204 0.00130 2.01764 A14 2.17936 -0.00031 -0.00030 -0.00097 -0.00126 2.17810 A15 2.08737 0.00029 0.00105 -0.00115 -0.00010 2.08727 A16 2.01651 0.00006 -0.00090 0.00258 0.00161 2.01813 A17 2.17831 -0.00024 -0.00011 -0.00118 -0.00136 2.17695 A18 2.08834 0.00018 0.00097 -0.00152 -0.00062 2.08772 A19 2.12582 0.00004 -0.00049 0.00114 0.00065 2.12647 A20 2.12637 0.00004 0.00030 -0.00034 -0.00004 2.12632 A21 2.03099 -0.00009 0.00019 -0.00079 -0.00059 2.03039 A22 2.12564 0.00004 -0.00062 0.00156 0.00092 2.12657 A23 2.12649 0.00005 0.00037 -0.00055 -0.00019 2.12630 A24 2.03103 -0.00008 0.00025 -0.00094 -0.00071 2.03032 D1 3.10658 -0.00005 0.00104 -0.00398 -0.00294 3.10364 D2 -1.13420 0.00006 0.00146 -0.00314 -0.00168 -1.13587 D3 0.97533 0.00010 0.00103 -0.00094 0.00009 0.97541 D4 1.06153 -0.00006 0.00058 -0.00367 -0.00309 1.05844 D5 3.10394 0.00004 0.00100 -0.00283 -0.00183 3.10211 D6 -1.06972 0.00009 0.00056 -0.00063 -0.00006 -1.06979 D7 -1.06575 -0.00014 0.00040 -0.00422 -0.00381 -1.06956 D8 0.97666 -0.00004 0.00082 -0.00337 -0.00254 0.97412 D9 3.08618 0.00000 0.00039 -0.00117 -0.00078 3.08540 D10 0.95147 0.00037 0.00153 0.03750 0.03904 0.99051 D11 -2.19689 0.00000 -0.00075 0.01656 0.01579 -2.18110 D12 3.01994 0.00015 0.00151 0.03570 0.03722 3.05716 D13 -0.12842 -0.00022 -0.00077 0.01475 0.01397 -0.11445 D14 -1.14957 0.00026 0.00194 0.03624 0.03820 -1.11137 D15 1.98525 -0.00010 -0.00034 0.01530 0.01495 2.00020 D16 -1.09832 -0.00005 0.00645 -0.02835 -0.02189 -1.12021 D17 2.02743 -0.00007 0.00755 -0.03348 -0.02593 2.00151 D18 3.06784 0.00002 0.00607 -0.02511 -0.01904 3.04880 D19 -0.08959 0.00000 0.00717 -0.03025 -0.02308 -0.11267 D20 1.00298 -0.00004 0.00648 -0.02749 -0.02102 0.98196 D21 -2.15446 -0.00006 0.00757 -0.03263 -0.02505 -2.17951 D22 0.01684 -0.00005 -0.00202 0.00509 0.00308 0.01992 D23 -3.13009 0.00008 -0.00143 0.00784 0.00641 -3.12368 D24 -3.14119 -0.00008 -0.00089 -0.00021 -0.00110 3.14090 D25 -0.00494 0.00006 -0.00030 0.00254 0.00223 -0.00270 D26 0.01295 0.00017 0.00205 0.00771 0.00974 0.02269 D27 -3.13648 0.00050 0.00252 0.01804 0.02054 -3.11594 D28 -3.13567 -0.00021 -0.00036 -0.01402 -0.01436 3.13315 D29 -0.00192 0.00012 0.00012 -0.00369 -0.00356 -0.00548 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.032598 0.001800 NO RMS Displacement 0.013820 0.001200 NO Predicted change in Energy=-2.635650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112818 -0.183099 0.332366 2 1 0 -2.397836 -0.773311 1.198772 3 1 0 -2.400758 -0.737561 -0.552850 4 6 0 -0.570369 -0.001156 0.335817 5 1 0 -0.279558 0.554367 -0.547818 6 1 0 -0.289923 0.589607 1.203724 7 6 0 0.140257 -1.331737 0.376246 8 1 0 -0.018498 -1.917306 1.266147 9 6 0 -2.822753 1.148210 0.370905 10 1 0 -2.660961 1.736911 1.258054 11 6 0 0.897650 -1.808624 -0.589310 12 1 0 1.079745 -1.255637 -1.492537 13 1 0 1.368643 -2.770427 -0.516719 14 6 0 -3.574206 1.625906 -0.598914 15 1 0 -3.753150 1.072514 -1.502531 16 1 0 -4.039627 2.590786 -0.531501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086390 0.000000 3 H 1.083487 1.751990 0.000000 4 C 1.553147 2.163458 2.163873 0.000000 5 H 2.163197 3.049657 2.483665 1.083507 0.000000 6 H 2.163166 2.510152 3.050009 1.086699 1.751928 7 C 2.529356 2.725858 2.770022 1.508996 2.141852 8 H 2.874995 2.640930 3.221135 2.200387 3.076977 9 C 1.509264 2.134985 2.141853 2.528935 2.768491 10 H 2.200863 2.524671 3.077351 2.870884 3.214134 11 C 3.543267 3.889645 3.468142 2.505570 2.640317 12 H 3.830544 4.423726 3.642158 2.763960 2.452818 13 H 4.419930 4.595405 4.282784 3.486467 3.711037 14 C 2.505082 3.220522 2.639143 3.541764 3.464897 15 H 2.762988 3.541326 2.450965 3.829150 3.639477 16 H 3.486158 4.123891 3.710019 4.416578 4.276141 6 7 8 9 10 6 H 0.000000 7 C 2.135729 0.000000 8 H 2.522336 1.077041 0.000000 9 C 2.724125 3.863884 4.250023 0.000000 10 H 2.634593 4.247471 4.509543 1.076930 0.000000 11 C 3.221307 1.316573 2.072162 4.848328 5.352316 12 H 3.542702 2.093031 3.042085 4.947766 5.523945 13 H 4.123178 2.091925 2.414661 5.806152 6.301082 14 C 3.887150 4.847249 5.354985 1.316595 2.072358 15 H 4.421647 4.946599 5.527407 2.093115 3.042225 16 H 4.590861 5.803587 6.302691 2.091923 2.415022 11 12 13 14 15 11 C 0.000000 12 H 1.074604 0.000000 13 H 1.073391 1.824904 0.000000 14 C 5.638581 5.546270 6.615607 0.000000 15 H 5.546610 5.364444 6.478641 1.074611 0.000000 16 H 6.613234 6.475070 7.615262 1.073385 1.824862 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 0.557288 -0.309686 0.541758 2 1 0 0.423213 -1.177355 1.181616 3 1 0 0.450279 0.574280 1.159089 4 6 0 -0.556661 -0.308704 -0.540546 5 1 0 -0.448246 0.576183 -1.156346 6 1 0 -0.421599 -1.175353 -1.182100 7 6 0 -1.929938 -0.348227 0.083649 8 1 0 -2.161472 -1.239037 0.642994 9 6 0 1.930324 -0.349127 -0.083618 10 1 0 2.158299 -1.235349 -0.651435 11 6 0 -2.819545 0.619046 0.003989 12 1 0 -2.626328 1.523220 -0.543651 13 1 0 -3.778401 0.546991 0.481033 14 6 0 2.819030 0.618983 -0.003706 15 1 0 2.626170 1.521655 0.546546 16 1 0 3.775094 0.551054 -0.486907 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3719883 1.4233299 1.3782815 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 213.2794021842 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) = -231.692593555 A.U. after 11 cycles Convg = 0.1743D-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 -0.000130246 0.000287170 0.000218591 2 1 0.000047496 -0.000256996 0.000252384 3 1 0.000003126 -0.000011485 -0.000068375 4 6 -0.000232290 -0.000080260 -0.000043940 5 1 0.000051081 -0.000019661 -0.000093388 6 1 0.000027115 -0.000018181 0.000120841 7 6 0.000248173 -0.000356355 -0.000461799 8 1 -0.000125557 0.000144811 0.000066081 9 6 0.000460341 0.000535510 -0.001188793 10 1 -0.000184823 -0.000289443 0.000296150 11 6 -0.000372953 0.000294569 0.000337115 12 1 -0.000035512 0.000016370 0.000020088 13 1 0.000073233 0.000046311 0.000017730 14 6 0.000512761 -0.000083426 0.000322367 15 1 -0.000097894 -0.000095610 0.000113423 16 1 -0.000244050 -0.000113325 0.000091525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188793 RMS 0.000280241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000597224 RMS 0.000165542 Search for a local minimum. Step number 15 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 13 14 15 DE= -1.08D-05 DEPred=-2.64D-05 R= 4.09D-01 Trust test= 4.09D-01 RLast= 9.51D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00237 0.00259 0.01257 0.01828 Eigenvalues --- 0.02563 0.02679 0.02807 0.03519 0.04007 Eigenvalues --- 0.04250 0.05328 0.05439 0.09005 0.09224 Eigenvalues --- 0.12549 0.12678 0.13753 0.14855 0.15998 Eigenvalues --- 0.16001 0.16040 0.16437 0.20263 0.21008 Eigenvalues --- 0.22136 0.24252 0.26396 0.28931 0.31359 Eigenvalues --- 0.36511 0.37138 0.37225 0.37230 0.37230 Eigenvalues --- 0.37233 0.37234 0.37254 0.37316 0.38049 Eigenvalues --- 0.53963 0.72467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-4.64030186D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62265 0.35896 0.01839 Iteration 1 RMS(Cart)= 0.00307992 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05298 0.00033 0.00030 0.00043 0.00073 2.05371 R2 2.04749 0.00006 0.00002 0.00021 0.00023 2.04772 R3 2.93502 -0.00036 -0.00098 -0.00002 -0.00100 2.93403 R4 2.85210 -0.00026 -0.00035 -0.00040 -0.00076 2.85134 R5 2.04753 0.00008 0.00000 0.00022 0.00022 2.04775 R6 2.05356 0.00009 0.00036 -0.00007 0.00029 2.05386 R7 2.85159 -0.00023 -0.00019 -0.00033 -0.00052 2.85107 R8 2.03531 -0.00001 0.00005 -0.00004 0.00001 2.03532 R9 2.48796 -0.00060 -0.00041 -0.00036 -0.00077 2.48719 R10 2.03510 0.00006 0.00006 0.00007 0.00013 2.03523 R11 2.48800 -0.00059 -0.00036 -0.00047 -0.00082 2.48718 R12 2.03071 -0.00001 -0.00008 0.00008 0.00000 2.03071 R13 2.02842 -0.00001 -0.00005 0.00004 -0.00001 2.02841 R14 2.03072 -0.00003 0.00000 -0.00005 -0.00005 2.03067 R15 2.02840 0.00001 -0.00008 0.00011 0.00003 2.02843 A1 1.87951 0.00000 0.00000 0.00002 0.00003 1.87954 A2 1.89908 -0.00009 -0.00017 -0.00034 -0.00052 1.89856 A3 1.91288 0.00015 0.00083 -0.00041 0.00042 1.91330 A4 1.90253 0.00002 0.00023 -0.00032 -0.00009 1.90244 A5 1.92544 -0.00001 0.00028 -0.00056 -0.00028 1.92516 A6 1.94309 -0.00007 -0.00114 0.00156 0.00042 1.94352 A7 1.90159 0.00007 0.00018 0.00029 0.00048 1.90207 A8 1.89838 0.00002 -0.00031 0.00040 0.00009 1.89847 A9 1.94384 -0.00009 0.00115 -0.00117 -0.00002 1.94382 A10 1.87900 0.00002 -0.00027 0.00069 0.00042 1.87942 A11 1.92575 -0.00002 0.00022 -0.00071 -0.00049 1.92525 A12 1.91391 0.00001 -0.00102 0.00058 -0.00045 1.91347 A13 2.01764 -0.00011 -0.00064 -0.00024 -0.00088 2.01676 A14 2.17810 -0.00019 0.00042 -0.00110 -0.00068 2.17742 A15 2.08727 0.00030 0.00025 0.00135 0.00160 2.08888 A16 2.01813 -0.00024 -0.00079 -0.00047 -0.00126 2.01687 A17 2.17695 0.00006 0.00049 -0.00028 0.00022 2.17717 A18 2.08772 0.00019 0.00043 0.00085 0.00128 2.08901 A19 2.12647 -0.00007 -0.00034 -0.00001 -0.00035 2.12612 A20 2.12632 0.00005 0.00008 0.00033 0.00040 2.12673 A21 2.03039 0.00001 0.00026 -0.00032 -0.00006 2.03034 A22 2.12657 -0.00009 -0.00047 -0.00005 -0.00053 2.12604 A23 2.12630 0.00008 0.00015 0.00039 0.00054 2.12684 A24 2.03032 0.00002 0.00032 -0.00033 -0.00002 2.03030 D1 3.10364 -0.00007 0.00132 0.00035 0.00167 3.10531 D2 -1.13587 0.00001 0.00093 0.00156 0.00249 -1.13338 D3 0.97541 -0.00004 0.00018 0.00181 0.00198 0.97740 D4 1.05844 -0.00003 0.00128 0.00070 0.00198 1.06042 D5 3.10211 0.00004 0.00089 0.00191 0.00280 3.10491 D6 -1.06979 0.00000 0.00014 0.00215 0.00229 -1.06750 D7 -1.06956 0.00002 0.00152 0.00060 0.00212 -1.06744 D8 0.97412 0.00009 0.00113 0.00181 0.00294 0.97706 D9 3.08540 0.00005 0.00037 0.00206 0.00243 3.08783 D10 0.99051 -0.00021 -0.01442 0.00799 -0.00643 0.98409 D11 -2.18110 0.00011 -0.00611 0.01153 0.00541 -2.17569 D12 3.05716 -0.00012 -0.01374 0.00743 -0.00630 3.05085 D13 -0.11445 0.00020 -0.00543 0.01097 0.00554 -0.10892 D14 -1.11137 -0.00016 -0.01402 0.00769 -0.00633 -1.11770 D15 2.00020 0.00016 -0.00571 0.01122 0.00551 2.00572 D16 -1.12021 0.00001 0.00957 -0.00832 0.00125 -1.11896 D17 2.00151 0.00005 0.01131 -0.00751 0.00380 2.00530 D18 3.04880 -0.00001 0.00841 -0.00742 0.00100 3.04980 D19 -0.11267 0.00003 0.01016 -0.00661 0.00354 -0.10913 D20 0.98196 -0.00003 0.00924 -0.00819 0.00105 0.98301 D21 -2.17951 0.00001 0.01098 -0.00739 0.00360 -2.17591 D22 0.01992 -0.00003 -0.00157 -0.00117 -0.00274 0.01718 D23 -3.12368 -0.00009 -0.00271 -0.00061 -0.00332 -3.12700 D24 3.14090 0.00001 0.00023 -0.00035 -0.00012 3.14078 D25 -0.00270 -0.00005 -0.00090 0.00020 -0.00070 -0.00341 D26 0.02269 -0.00002 -0.00326 0.00029 -0.00298 0.01971 D27 -3.11594 -0.00041 -0.00724 -0.00299 -0.01023 -3.12617 D28 3.13315 0.00031 0.00535 0.00393 0.00928 -3.14076 D29 -0.00548 -0.00008 0.00137 0.00065 0.00202 -0.00345 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.011195 0.001800 NO RMS Displacement 0.003079 0.001200 NO Predicted change in Energy=-8.524957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111607 -0.180767 0.332161 2 1 0 -2.397647 -0.769655 1.199613 3 1 0 -2.400276 -0.736006 -0.552477 4 6 0 -0.569321 -0.001969 0.335900 5 1 0 -0.276763 0.553457 -0.547363 6 1 0 -0.287592 0.587160 1.204697 7 6 0 0.138487 -1.333770 0.375293 8 1 0 -0.023054 -1.919595 1.264528 9 6 0 -2.819265 1.151368 0.368297 10 1 0 -2.660945 1.737632 1.257768 11 6 0 0.897900 -1.808708 -0.589080 12 1 0 1.081519 -1.253953 -1.490913 13 1 0 1.369694 -2.770164 -0.517159 14 6 0 -3.574169 1.626177 -0.599665 15 1 0 -3.755572 1.070177 -1.501156 16 1 0 -4.045551 2.588059 -0.530592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086776 0.000000 3 H 1.083608 1.752416 0.000000 4 C 1.552619 2.162896 2.163428 0.000000 5 H 2.163169 3.049705 2.484361 1.083624 0.000000 6 H 2.162883 2.508647 3.049896 1.086854 1.752418 7 C 2.528675 2.725749 2.768285 1.508721 2.141343 8 H 2.873131 2.639180 3.217698 2.199556 3.076248 9 C 1.508864 2.135224 2.141392 2.528533 2.767715 10 H 2.199722 2.521745 3.076333 2.872445 3.216379 11 C 3.543446 3.890975 3.468429 2.504523 2.638446 12 H 3.830323 4.424712 3.643052 2.762243 2.449887 13 H 4.421061 4.598066 4.283891 3.485742 3.709203 14 C 2.504483 3.218947 2.638211 3.543338 3.467903 15 H 2.761980 3.538799 2.449309 3.830987 3.644013 16 H 3.485812 4.121098 3.709019 4.420772 4.282949 6 7 8 9 10 6 H 0.000000 7 C 2.135281 0.000000 8 H 2.521384 1.077045 0.000000 9 C 2.725301 3.863193 4.248864 0.000000 10 H 2.638032 4.248423 4.509305 1.077000 0.000000 11 C 3.219194 1.316165 2.072755 4.847261 5.352827 12 H 3.539841 2.092464 3.042304 4.945538 5.523664 13 H 4.121045 2.091786 2.416118 5.806017 6.302115 14 C 3.890613 4.847230 5.353329 1.316159 2.072790 15 H 4.425136 4.946081 5.524440 2.092395 3.042263 16 H 4.597509 5.805820 6.302530 2.091856 2.416318 11 12 13 14 15 11 C 0.000000 12 H 1.074603 0.000000 13 H 1.073387 1.824867 0.000000 14 C 5.638967 5.546611 6.616374 0.000000 15 H 5.547492 5.366482 6.479569 1.074583 0.000000 16 H 6.616094 6.478435 7.618111 1.073401 1.824842 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 0.557719 -0.309338 0.540251 2 1 0 0.424928 -1.177212 1.180753 3 1 0 0.450792 0.574858 1.157478 4 6 0 -0.557707 -0.309839 -0.539773 5 1 0 -0.450414 0.573871 -1.157663 6 1 0 -0.424629 -1.178219 -1.179662 7 6 0 -1.929671 -0.347296 0.086765 8 1 0 -2.159461 -1.236687 0.649086 9 6 0 1.929624 -0.347410 -0.086724 10 1 0 2.158876 -1.236727 -0.649296 11 6 0 -2.819509 0.618849 0.002838 12 1 0 -2.626118 1.520896 -0.548237 13 1 0 -3.778936 0.548243 0.478941 14 6 0 2.819455 0.618786 -0.003413 15 1 0 2.626955 1.520064 0.549190 16 1 0 3.778548 0.548400 -0.480252 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3883841 1.4232739 1.3782783 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 213.3080565016 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) = -231.692601966 A.U. after 9 cycles Convg = 0.8186D-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 0.000026427 0.000080167 0.000013042 2 1 -0.000002242 -0.000042828 0.000045311 3 1 0.000032534 -0.000012447 -0.000001878 4 6 -0.000113402 0.000014289 -0.000077309 5 1 -0.000005305 0.000003137 0.000003912 6 1 0.000003473 -0.000014381 0.000007986 7 6 0.000142149 -0.000051908 0.000010582 8 1 -0.000033484 0.000011561 -0.000010516 9 6 -0.000048241 0.000010160 -0.000099326 10 1 0.000058826 0.000009542 0.000004003 11 6 -0.000060289 -0.000005930 0.000027440 12 1 0.000014358 0.000018289 0.000027932 13 1 -0.000006394 -0.000004178 -0.000016113 14 6 -0.000080546 -0.000029862 0.000102153 15 1 0.000064402 0.000021378 -0.000031027 16 1 0.000007734 -0.000006990 -0.000006193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142149 RMS 0.000046010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000066167 RMS 0.000024670 Search for a local minimum. Step number 16 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 13 14 15 16 DE= -8.41D-06 DEPred=-8.52D-06 R= 9.87D-01 SS= 1.41D+00 RLast= 2.32D-02 DXNew= 4.0363D+00 6.9716D-02 Trust test= 9.87D-01 RLast= 2.32D-02 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00238 0.00255 0.01267 0.01799 Eigenvalues --- 0.02564 0.02682 0.02885 0.03751 0.04093 Eigenvalues --- 0.04296 0.05313 0.05437 0.08973 0.09216 Eigenvalues --- 0.12573 0.12704 0.13478 0.14798 0.15999 Eigenvalues --- 0.16006 0.16043 0.16414 0.20274 0.20954 Eigenvalues --- 0.22032 0.24006 0.26596 0.28930 0.31259 Eigenvalues --- 0.36357 0.37129 0.37203 0.37229 0.37230 Eigenvalues --- 0.37231 0.37234 0.37243 0.37254 0.38053 Eigenvalues --- 0.53964 0.71602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.42293249D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87336 0.06322 0.04563 0.01779 Iteration 1 RMS(Cart)= 0.00315274 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05371 0.00006 0.00000 0.00020 0.00020 2.05391 R2 2.04772 0.00000 0.00000 0.00002 0.00002 2.04774 R3 2.93403 -0.00006 -0.00013 -0.00019 -0.00031 2.93371 R4 2.85134 0.00000 0.00001 0.00002 0.00003 2.85137 R5 2.04775 0.00000 -0.00001 0.00002 0.00001 2.04776 R6 2.05386 0.00000 0.00006 -0.00005 0.00001 2.05386 R7 2.85107 0.00006 0.00003 0.00023 0.00026 2.85133 R8 2.03532 -0.00001 0.00000 -0.00005 -0.00005 2.03527 R9 2.48719 -0.00006 0.00000 -0.00008 -0.00008 2.48711 R10 2.03523 0.00002 -0.00001 0.00004 0.00003 2.03526 R11 2.48718 -0.00005 0.00000 -0.00007 -0.00007 2.48711 R12 2.03071 -0.00001 -0.00002 -0.00002 -0.00004 2.03067 R13 2.02841 0.00000 -0.00001 0.00002 0.00001 2.02842 R14 2.03067 0.00000 0.00000 -0.00001 -0.00001 2.03066 R15 2.02843 -0.00001 -0.00002 0.00001 -0.00001 2.02843 A1 1.87954 0.00001 0.00005 -0.00011 -0.00006 1.87948 A2 1.89856 -0.00002 0.00001 -0.00018 -0.00017 1.89839 A3 1.91330 0.00000 0.00000 0.00004 0.00004 1.91333 A4 1.90244 -0.00003 0.00010 -0.00024 -0.00014 1.90230 A5 1.92516 0.00001 0.00006 0.00004 0.00010 1.92526 A6 1.94352 0.00003 -0.00021 0.00043 0.00022 1.94373 A7 1.90207 0.00001 0.00000 0.00028 0.00028 1.90235 A8 1.89847 -0.00001 -0.00005 -0.00005 -0.00011 1.89836 A9 1.94382 0.00000 0.00031 -0.00028 0.00002 1.94384 A10 1.87942 0.00000 -0.00006 0.00010 0.00004 1.87946 A11 1.92525 0.00001 0.00003 0.00006 0.00009 1.92534 A12 1.91347 -0.00001 -0.00023 -0.00009 -0.00032 1.91315 A13 2.01676 -0.00002 -0.00012 -0.00003 -0.00015 2.01661 A14 2.17742 -0.00001 0.00011 -0.00018 -0.00007 2.17735 A15 2.08888 0.00003 0.00001 0.00019 0.00020 2.08908 A16 2.01687 -0.00005 -0.00012 -0.00021 -0.00033 2.01654 A17 2.17717 0.00004 0.00004 0.00019 0.00023 2.17740 A18 2.08901 0.00001 0.00007 0.00004 0.00011 2.08911 A19 2.12612 -0.00003 -0.00009 -0.00007 -0.00016 2.12596 A20 2.12673 0.00003 0.00001 0.00018 0.00019 2.12692 A21 2.03034 0.00000 0.00008 -0.00011 -0.00003 2.03030 A22 2.12604 -0.00002 -0.00011 0.00001 -0.00011 2.12593 A23 2.12684 0.00001 0.00002 0.00011 0.00012 2.12696 A24 2.03030 0.00000 0.00010 -0.00011 -0.00001 2.03029 D1 3.10531 -0.00001 0.00018 -0.00009 0.00008 3.10539 D2 -1.13338 0.00000 0.00008 0.00015 0.00023 -1.13315 D3 0.97740 -0.00002 -0.00006 -0.00017 -0.00023 0.97717 D4 1.06042 0.00002 0.00006 0.00027 0.00033 1.06074 D5 3.10491 0.00002 -0.00004 0.00051 0.00047 3.10538 D6 -1.06750 0.00000 -0.00018 0.00019 0.00001 -1.06748 D7 -1.06744 0.00000 0.00005 0.00010 0.00015 -1.06728 D8 0.97706 0.00001 -0.00005 0.00035 0.00030 0.97736 D9 3.08783 -0.00002 -0.00018 0.00002 -0.00016 3.08768 D10 0.98409 0.00000 -0.00136 0.00385 0.00248 0.98657 D11 -2.17569 0.00000 -0.00183 0.00485 0.00301 -2.17267 D12 3.05085 0.00002 -0.00127 0.00376 0.00250 3.05335 D13 -0.10892 0.00001 -0.00174 0.00477 0.00303 -0.10589 D14 -1.11770 0.00001 -0.00124 0.00377 0.00253 -1.11517 D15 2.00572 0.00000 -0.00171 0.00477 0.00306 2.00877 D16 -1.11896 0.00003 0.00249 0.00356 0.00605 -1.11291 D17 2.00530 0.00001 0.00264 0.00218 0.00482 2.01012 D18 3.04980 0.00002 0.00227 0.00335 0.00562 3.05542 D19 -0.10913 0.00000 0.00242 0.00197 0.00439 -0.10474 D20 0.98301 0.00001 0.00247 0.00325 0.00572 0.98873 D21 -2.17591 -0.00001 0.00261 0.00187 0.00448 -2.17143 D22 0.01718 0.00004 -0.00024 0.00158 0.00133 0.01852 D23 -3.12700 0.00002 -0.00027 0.00107 0.00080 -3.12620 D24 3.14078 0.00002 -0.00009 0.00013 0.00004 3.14082 D25 -0.00341 0.00000 -0.00011 -0.00038 -0.00049 -0.00390 D26 0.01971 -0.00006 0.00016 -0.00226 -0.00210 0.01761 D27 -3.12617 0.00001 0.00049 -0.00090 -0.00042 -3.12658 D28 -3.14076 -0.00007 -0.00033 -0.00122 -0.00156 3.14087 D29 -0.00345 0.00000 -0.00001 0.00014 0.00013 -0.00332 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012747 0.001800 NO RMS Displacement 0.003153 0.001200 NO Predicted change in Energy=-4.828101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111622 -0.180083 0.331905 2 1 0 -2.397430 -0.768448 1.199920 3 1 0 -2.401076 -0.735713 -0.552243 4 6 0 -0.569366 -0.002463 0.334628 5 1 0 -0.276641 0.552419 -0.548927 6 1 0 -0.286751 0.586640 1.203160 7 6 0 0.137556 -1.334876 0.374492 8 1 0 -0.028642 -1.922413 1.261704 9 6 0 -2.818553 1.152464 0.367792 10 1 0 -2.657229 1.739906 1.255963 11 6 0 0.900175 -1.808640 -0.587866 12 1 0 1.088264 -1.251871 -1.487510 13 1 0 1.370658 -2.770773 -0.516315 14 6 0 -3.576457 1.625987 -0.598405 15 1 0 -3.759623 1.069236 -1.499070 16 1 0 -4.047424 2.588072 -0.529378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086880 0.000000 3 H 1.083617 1.752472 0.000000 4 C 1.552453 2.162702 2.163183 0.000000 5 H 2.163234 3.049738 2.484455 1.083629 0.000000 6 H 2.162661 2.508234 3.049660 1.086858 1.752451 7 C 2.528669 2.725496 2.768120 1.508858 2.141528 8 H 2.870374 2.635642 3.213582 2.199559 3.076472 9 C 1.508881 2.135342 2.141486 2.528596 2.767986 10 H 2.199529 2.522396 3.076347 2.871216 3.214802 11 C 3.545293 3.892606 3.471413 2.504560 2.638373 12 H 3.833833 4.427871 3.649197 2.762055 2.449360 13 H 4.422378 4.599266 4.285877 3.485876 3.709213 14 C 2.504618 3.218291 2.638423 3.544715 3.470416 15 H 2.762096 3.537965 2.449484 3.832588 3.647059 16 H 3.485946 4.120580 3.709249 4.422021 4.285215 6 7 8 9 10 6 H 0.000000 7 C 2.135170 0.000000 8 H 2.522974 1.077018 0.000000 9 C 2.725439 3.863352 4.247064 0.000000 10 H 2.636660 4.247600 4.508003 1.077015 0.000000 11 C 3.217753 1.316120 2.072813 4.848748 5.352290 12 H 3.537018 2.092316 3.042250 4.948353 5.523232 13 H 4.120172 2.091859 2.416424 5.807144 6.301672 14 C 3.892049 4.848416 5.351462 1.316124 2.072834 15 H 4.426712 4.947524 5.521962 2.092299 3.042249 16 H 4.598921 5.806941 6.301037 2.091891 2.416500 11 12 13 14 15 11 C 0.000000 12 H 1.074583 0.000000 13 H 1.073393 1.824837 0.000000 14 C 5.642430 5.552675 6.619077 0.000000 15 H 5.552134 5.374913 6.483152 1.074578 0.000000 16 H 6.619157 6.483708 7.620564 1.073397 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 0.558238 -0.309685 0.539256 2 1 0 0.425759 -1.178848 1.178251 3 1 0 0.451740 0.573318 1.158280 4 6 0 -0.558073 -0.308043 -0.539613 5 1 0 -0.451418 0.576660 -1.156199 6 1 0 -0.425761 -1.175428 -1.181016 7 6 0 -1.929591 -0.346779 0.088151 8 1 0 -2.156554 -1.234809 0.653711 9 6 0 1.929707 -0.346699 -0.088774 10 1 0 2.157260 -1.234058 -0.655144 11 6 0 -2.821351 0.617386 0.002580 12 1 0 -2.630454 1.517890 -0.551839 13 1 0 -3.780057 0.546539 0.480111 14 6 0 2.821078 0.617696 -0.001697 15 1 0 2.629551 1.517508 0.553618 16 1 0 3.779884 0.547965 -0.479199 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4127547 1.4220867 1.3775462 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 213.2957914540 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) = -231.692602327 A.U. after 9 cycles Convg = 0.2444D-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 0.000016003 0.000018383 -0.000029078 2 1 -0.000008999 0.000012701 -0.000001401 3 1 -0.000004428 -0.000006207 0.000001813 4 6 0.000020969 -0.000002942 0.000022164 5 1 0.000001349 -0.000005858 0.000009222 6 1 0.000002158 0.000016509 0.000012944 7 6 -0.000044958 -0.000021370 -0.000069986 8 1 0.000006454 0.000012381 0.000022552 9 6 -0.000041876 -0.000032180 0.000007496 10 1 0.000014300 0.000008582 0.000007014 11 6 0.000025150 0.000000274 0.000018302 12 1 -0.000011166 -0.000001230 -0.000008037 13 1 0.000000715 0.000007487 0.000005199 14 6 0.000030769 0.000015850 -0.000005188 15 1 -0.000009990 -0.000011637 -0.000002738 16 1 0.000003551 -0.000010744 0.000009722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069986 RMS 0.000019059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024699 RMS 0.000009238 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -3.61D-07 DEPred=-4.83D-07 R= 7.48D-01 Trust test= 7.48D-01 RLast= 1.49D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 1 1 1 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00236 0.00240 0.01403 0.01873 Eigenvalues --- 0.02521 0.02681 0.03048 0.03809 0.04242 Eigenvalues --- 0.04315 0.05302 0.05444 0.08989 0.09299 Eigenvalues --- 0.12580 0.12651 0.13348 0.14788 0.15997 Eigenvalues --- 0.16000 0.16048 0.16408 0.20328 0.20737 Eigenvalues --- 0.22181 0.24032 0.26687 0.28881 0.31203 Eigenvalues --- 0.36247 0.37134 0.37209 0.37229 0.37231 Eigenvalues --- 0.37232 0.37237 0.37249 0.37328 0.38168 Eigenvalues --- 0.53988 0.71194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.89204490D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83458 0.20054 -0.01572 -0.02338 0.00399 Iteration 1 RMS(Cart)= 0.00042755 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05391 -0.00001 -0.00001 0.00002 0.00001 2.05392 R2 2.04774 0.00000 0.00001 0.00000 0.00001 2.04775 R3 2.93371 0.00000 0.00004 -0.00006 -0.00002 2.93369 R4 2.85137 -0.00002 -0.00002 -0.00006 -0.00008 2.85129 R5 2.04776 -0.00001 0.00001 -0.00003 -0.00002 2.04774 R6 2.05386 0.00002 0.00000 0.00004 0.00005 2.05391 R7 2.85133 -0.00001 -0.00005 0.00004 -0.00001 2.85132 R8 2.03527 0.00001 0.00001 0.00002 0.00003 2.03529 R9 2.48711 -0.00001 0.00000 -0.00003 -0.00003 2.48708 R10 2.03526 0.00001 0.00000 0.00004 0.00004 2.03530 R11 2.48711 -0.00002 -0.00001 -0.00003 -0.00004 2.48707 R12 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R13 2.02842 -0.00001 0.00000 -0.00001 -0.00001 2.02840 R14 2.03066 0.00001 0.00000 0.00003 0.00003 2.03069 R15 2.02843 -0.00001 0.00001 -0.00003 -0.00003 2.02840 A1 1.87948 0.00000 0.00003 -0.00006 -0.00003 1.87945 A2 1.89839 0.00000 0.00001 -0.00004 -0.00003 1.89836 A3 1.91333 -0.00001 -0.00006 -0.00007 -0.00014 1.91319 A4 1.90230 0.00000 0.00003 0.00003 0.00005 1.90235 A5 1.92526 0.00000 -0.00005 0.00014 0.00009 1.92535 A6 1.94373 0.00001 0.00005 0.00001 0.00006 1.94379 A7 1.90235 0.00000 -0.00003 0.00003 0.00000 1.90235 A8 1.89836 0.00000 0.00004 -0.00003 0.00001 1.89837 A9 1.94384 -0.00001 -0.00003 -0.00003 -0.00006 1.94378 A10 1.87946 0.00000 0.00004 -0.00005 -0.00002 1.87944 A11 1.92534 0.00000 -0.00007 0.00006 -0.00001 1.92533 A12 1.91315 0.00001 0.00005 0.00002 0.00008 1.91322 A13 2.01661 -0.00002 -0.00001 -0.00010 -0.00011 2.01650 A14 2.17735 0.00002 -0.00005 0.00011 0.00006 2.17741 A15 2.08908 0.00000 0.00007 0.00000 0.00006 2.08914 A16 2.01654 0.00000 0.00000 -0.00006 -0.00006 2.01649 A17 2.17740 0.00000 -0.00006 0.00007 0.00001 2.17741 A18 2.08911 0.00001 0.00006 -0.00002 0.00004 2.08915 A19 2.12596 0.00000 0.00000 -0.00003 -0.00002 2.12594 A20 2.12692 0.00000 0.00000 0.00001 0.00001 2.12692 A21 2.03030 0.00000 0.00000 0.00001 0.00001 2.03032 A22 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12595 A23 2.12696 -0.00001 0.00001 -0.00006 -0.00005 2.12692 A24 2.03029 0.00001 0.00000 0.00003 0.00003 2.03032 D1 3.10539 0.00000 0.00003 0.00002 0.00005 3.10545 D2 -1.13315 0.00000 0.00008 -0.00004 0.00004 -1.13311 D3 0.97717 0.00001 0.00015 -0.00005 0.00011 0.97727 D4 1.06074 0.00000 -0.00002 0.00010 0.00008 1.06082 D5 3.10538 0.00000 0.00003 0.00004 0.00007 3.10545 D6 -1.06748 0.00001 0.00010 0.00003 0.00013 -1.06735 D7 -1.06728 -0.00001 -0.00001 -0.00009 -0.00010 -1.06738 D8 0.97736 -0.00001 0.00004 -0.00015 -0.00011 0.97724 D9 3.08768 0.00000 0.00011 -0.00016 -0.00005 3.08763 D10 0.98657 0.00001 0.00019 0.00061 0.00079 0.98736 D11 -2.17267 0.00000 -0.00003 0.00046 0.00043 -2.17225 D12 3.05335 0.00000 0.00015 0.00057 0.00073 3.05408 D13 -0.10589 -0.00001 -0.00007 0.00043 0.00036 -0.10553 D14 -1.11517 0.00001 0.00019 0.00070 0.00089 -1.11428 D15 2.00877 0.00000 -0.00004 0.00056 0.00052 2.00929 D16 -1.11291 -0.00001 -0.00110 -0.00028 -0.00138 -1.11429 D17 2.01012 0.00000 -0.00084 0.00041 -0.00042 2.00969 D18 3.05542 -0.00001 -0.00100 -0.00034 -0.00133 3.05409 D19 -0.10474 0.00001 -0.00073 0.00036 -0.00038 -0.10512 D20 0.98873 -0.00001 -0.00103 -0.00032 -0.00135 0.98738 D21 -2.17143 0.00001 -0.00077 0.00037 -0.00040 -2.17182 D22 0.01852 -0.00002 -0.00035 -0.00037 -0.00071 0.01780 D23 -3.12620 -0.00001 -0.00019 -0.00042 -0.00061 -3.12681 D24 3.14082 0.00000 -0.00007 0.00035 0.00028 3.14110 D25 -0.00390 0.00000 0.00009 0.00030 0.00038 -0.00351 D26 0.01761 0.00001 0.00052 -0.00029 0.00023 0.01784 D27 -3.12658 0.00000 0.00022 -0.00028 -0.00006 -3.12664 D28 3.14087 0.00001 0.00029 -0.00044 -0.00016 3.14072 D29 -0.00332 -0.00001 -0.00001 -0.00043 -0.00044 -0.00376 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-5.174799D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5525 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -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) 107.6864 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7699 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.6258 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9935 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.3094 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3678 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.9968 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.768 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3738 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6852 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.3136 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.6151 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5434 -DE/DX = 0.0 ! ! A14 A(4,7,11) 124.7527 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6955 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5393 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.7557 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6974 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8085 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8633 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3279 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8069 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8659 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.327 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.926 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.9248 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 55.9876 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.776 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.9253 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -61.1623 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -61.1508 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 55.9984 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 176.9108 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 56.5262 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) -124.485 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 174.9441 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -6.0671 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -63.8945 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) 115.0943 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -63.7648 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 115.1713 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 175.0627 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -6.0012 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 56.6503 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -124.4137 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 1.0609 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -179.1181 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.9558 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.2232 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) 1.0091 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) -179.14 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.9587 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.1904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111622 -0.180083 0.331905 2 1 0 -2.397430 -0.768448 1.199920 3 1 0 -2.401076 -0.735713 -0.552243 4 6 0 -0.569366 -0.002463 0.334628 5 1 0 -0.276641 0.552419 -0.548927 6 1 0 -0.286751 0.586640 1.203160 7 6 0 0.137556 -1.334876 0.374492 8 1 0 -0.028642 -1.922413 1.261704 9 6 0 -2.818553 1.152464 0.367792 10 1 0 -2.657229 1.739906 1.255963 11 6 0 0.900175 -1.808640 -0.587866 12 1 0 1.088264 -1.251871 -1.487510 13 1 0 1.370658 -2.770773 -0.516315 14 6 0 -3.576457 1.625987 -0.598405 15 1 0 -3.759623 1.069236 -1.499070 16 1 0 -4.047424 2.588072 -0.529378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086880 0.000000 3 H 1.083617 1.752472 0.000000 4 C 1.552453 2.162702 2.163183 0.000000 5 H 2.163234 3.049738 2.484455 1.083629 0.000000 6 H 2.162661 2.508234 3.049660 1.086858 1.752451 7 C 2.528669 2.725496 2.768120 1.508858 2.141528 8 H 2.870374 2.635642 3.213582 2.199559 3.076472 9 C 1.508881 2.135342 2.141486 2.528596 2.767986 10 H 2.199529 2.522396 3.076347 2.871216 3.214802 11 C 3.545293 3.892606 3.471413 2.504560 2.638373 12 H 3.833833 4.427871 3.649197 2.762055 2.449360 13 H 4.422378 4.599266 4.285877 3.485876 3.709213 14 C 2.504618 3.218291 2.638423 3.544715 3.470416 15 H 2.762096 3.537965 2.449484 3.832588 3.647059 16 H 3.485946 4.120580 3.709249 4.422021 4.285215 6 7 8 9 10 6 H 0.000000 7 C 2.135170 0.000000 8 H 2.522974 1.077018 0.000000 9 C 2.725439 3.863352 4.247064 0.000000 10 H 2.636660 4.247600 4.508003 1.077015 0.000000 11 C 3.217753 1.316120 2.072813 4.848748 5.352290 12 H 3.537018 2.092316 3.042250 4.948353 5.523232 13 H 4.120172 2.091859 2.416424 5.807144 6.301672 14 C 3.892049 4.848416 5.351462 1.316124 2.072834 15 H 4.426712 4.947524 5.521962 2.092299 3.042249 16 H 4.598921 5.806941 6.301037 2.091891 2.416500 11 12 13 14 15 11 C 0.000000 12 H 1.074583 0.000000 13 H 1.073393 1.824837 0.000000 14 C 5.642430 5.552675 6.619077 0.000000 15 H 5.552134 5.374913 6.483152 1.074578 0.000000 16 H 6.619157 6.483708 7.620564 1.073397 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 0.558238 -0.309685 0.539256 2 1 0 0.425759 -1.178848 1.178251 3 1 0 0.451740 0.573318 1.158280 4 6 0 -0.558073 -0.308043 -0.539613 5 1 0 -0.451418 0.576660 -1.156199 6 1 0 -0.425761 -1.175428 -1.181016 7 6 0 -1.929591 -0.346779 0.088151 8 1 0 -2.156554 -1.234809 0.653711 9 6 0 1.929707 -0.346699 -0.088774 10 1 0 2.157260 -1.234058 -0.655144 11 6 0 -2.821351 0.617386 0.002580 12 1 0 -2.630454 1.517890 -0.551839 13 1 0 -3.780057 0.546539 0.480111 14 6 0 2.821078 0.617696 -0.001697 15 1 0 2.629551 1.517508 0.553618 16 1 0 3.779884 0.547965 -0.479199 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4127547 1.4220867 1.3775462 ********************************************************************** 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 -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97652 -0.86590 Alpha occ. eigenvalues -- -0.75997 -0.75536 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59555 -0.54876 -0.51606 -0.50737 -0.48285 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35885 0.36287 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39350 0.43975 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60496 0.60504 0.86230 0.89316 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97508 0.99922 1.01450 1.02001 Alpha virt. eigenvalues -- 1.08621 1.10570 1.12083 1.12151 1.12706 Alpha virt. eigenvalues -- 1.16560 1.19381 1.28795 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39104 1.41124 1.41351 Alpha virt. eigenvalues -- 1.45482 1.47147 1.62022 1.64193 1.73399 Alpha virt. eigenvalues -- 1.73435 1.79834 1.99835 2.14839 2.23389 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464815 0.385503 0.389211 0.233692 -0.042663 -0.050094 2 H 0.385503 0.512144 -0.022513 -0.050087 0.003074 -0.000965 3 H 0.389211 -0.022513 0.488048 -0.042676 -0.001120 0.003075 4 C 0.233692 -0.050087 -0.042676 5.464854 0.389218 0.385481 5 H -0.042663 0.003074 -0.001120 0.389218 0.488028 -0.022513 6 H -0.050094 -0.000965 0.003075 0.385481 -0.022513 0.512190 7 C -0.081834 0.000340 0.000416 0.272576 -0.047371 -0.048117 8 H -0.000073 0.001579 0.000191 -0.040283 0.002133 -0.000484 9 C 0.272613 -0.048076 -0.047381 -0.081867 0.000414 0.000339 10 H -0.040286 -0.000489 0.002134 -0.000068 0.000191 0.001574 11 C 0.000820 0.000192 0.000842 -0.079771 0.001736 0.000964 12 H 0.000054 0.000004 0.000054 -0.001869 0.002200 0.000058 13 H -0.000068 0.000000 -0.000009 0.002631 0.000057 -0.000062 14 C -0.079767 0.000967 0.001735 0.000818 0.000844 0.000193 15 H -0.001870 0.000057 0.002199 0.000055 0.000055 0.000004 16 H 0.002630 -0.000062 0.000057 -0.000068 -0.000009 0.000000 7 8 9 10 11 12 1 C -0.081834 -0.000073 0.272613 -0.040286 0.000820 0.000054 2 H 0.000340 0.001579 -0.048076 -0.000489 0.000192 0.000004 3 H 0.000416 0.000191 -0.047381 0.002134 0.000842 0.000054 4 C 0.272576 -0.040283 -0.081867 -0.000068 -0.079771 -0.001869 5 H -0.047371 0.002133 0.000414 0.000191 0.001736 0.002200 6 H -0.048117 -0.000484 0.000339 0.001574 0.000964 0.000058 7 C 5.269484 0.397886 0.004569 -0.000063 0.545291 -0.054730 8 H 0.397886 0.460063 -0.000063 0.000002 -0.040754 0.002314 9 C 0.004569 -0.000063 5.269461 0.397885 -0.000035 -0.000002 10 H -0.000063 0.000002 0.397885 0.460059 0.000000 0.000000 11 C 0.545291 -0.040754 -0.000035 0.000000 5.194366 0.399768 12 H -0.054730 0.002314 -0.000002 0.000000 0.399768 0.468206 13 H -0.051324 -0.002132 0.000001 0.000000 0.396079 -0.021617 14 C -0.000035 0.000000 0.545281 -0.040753 0.000000 0.000000 15 H -0.000002 0.000000 -0.054733 0.002314 0.000000 0.000000 16 H 0.000001 0.000000 -0.051316 -0.002132 0.000000 0.000000 13 14 15 16 1 C -0.000068 -0.079767 -0.001870 0.002630 2 H 0.000000 0.000967 0.000057 -0.000062 3 H -0.000009 0.001735 0.002199 0.000057 4 C 0.002631 0.000818 0.000055 -0.000068 5 H 0.000057 0.000844 0.000055 -0.000009 6 H -0.000062 0.000193 0.000004 0.000000 7 C -0.051324 -0.000035 -0.000002 0.000001 8 H -0.002132 0.000000 0.000000 0.000000 9 C 0.000001 0.545281 -0.054733 -0.051316 10 H 0.000000 -0.040753 0.002314 -0.002132 11 C 0.396079 0.000000 0.000000 0.000000 12 H -0.021617 0.000000 0.000000 0.000000 13 H 0.466474 0.000000 0.000000 0.000000 14 C 0.000000 5.194366 0.399768 0.396077 15 H 0.000000 0.399768 0.468207 -0.021617 16 H 0.000000 0.396077 -0.021617 0.466458 Mulliken atomic charges: 1 1 C -0.452685 2 H 0.218333 3 H 0.225738 4 C -0.452636 5 H 0.225727 6 H 0.218359 7 C -0.207086 8 H 0.219621 9 C -0.207089 10 H 0.219633 11 C -0.419498 12 H 0.205561 13 H 0.209971 14 C -0.419494 15 H 0.205564 16 H 0.209982 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008614 4 C -0.008550 7 C 0.012535 9 C 0.012544 11 C -0.003967 14 C -0.003949 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.2019 Z= -0.0001 Tot= 0.2019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1944 YY= -37.1311 ZZ= -40.7039 XY= 0.0011 XZ= -1.8711 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1846 YY= 1.8787 ZZ= -1.6941 XY= 0.0011 XZ= -1.8711 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0818 ZZZ= -0.0007 XYY= -0.0033 XXY= 4.8111 XXZ= 0.0007 XZZ= 0.0046 YZZ= -0.7235 YYZ= 0.0009 XYZ= 5.0218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2905 YYYY= -120.6618 ZZZZ= -94.9214 XXXY= 0.0266 XXXZ= -41.5924 YYYX= -0.0058 YYYZ= -0.0051 ZZZX= -1.2378 ZZZY= 0.0118 XXYY= -185.2431 XXZZ= -198.6930 YYZZ= -33.6478 XXYZ= 0.0044 YYXZ= 1.9384 ZZXY= 0.0033 N-N= 2.132957914540D+02 E-N=-9.647721216293D+02 KE= 2.312827544341D+02 1|1|UNPC-CHWS-271|FOpt|RHF|3-21G|C6H10|KM1710|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-2.1116220858,-0.1 800831389,0.3319053472|H,-2.3974300721,-0.7684483917,1.1999196479|H,-2 .401076368,-0.7357125079,-0.5522427504|C,-0.5693656981,-0.0024632929,0 .334628467|H,-0.2766409678,0.5524187079,-0.5489271366|H,-0.2867514759, 0.5866398866,1.2031601801|C,0.1375564339,-1.3348760998,0.3744916176|H, -0.0286416367,-1.9224131999,1.2617041744|C,-2.8185530386,1.15246385,0. 3677924831|H,-2.6572287753,1.7399064032,1.2559629303|C,0.9001753895,-1 .8086401908,-0.5878658449|H,1.0882641872,-1.2518710133,-1.4875100156|H ,1.3706575882,-2.7707729985,-0.5163146973|C,-3.5764573297,1.6259872027 ,-0.5984053538|H,-3.7596232866,1.0692360625,-1.499069528|H,-4.04742389 42,2.5880720009,-0.5293783711||Version=EM64W-G09RevC.01|State=1-A|HF=- 231.6926023|RMSD=2.444e-009|RMSF=1.906e-005|Dipole=-0.0002996,0.000037 9,0.0794479|Quadrupole=-1.8953962,0.4986563,1.3967399,-0.9040287,-0.00 83546,-0.0027368|PG=C01 [X(C6H10)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:57:54 2012.