Entering Link 1 = C:\G09W\l1.exe PID= 2280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 09-Dec-2011 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Cope\new\ga uche3_sp4109.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28539 0.81489 0. C 1.84298 -0.59296 0.00018 H 1.66258 1.36493 -0.90244 H 1.65898 1.34547 0.91549 H 2.94047 -0.55908 -0.23115 H 1.73631 -1.03578 1.0257 C -0.25461 0.81489 0. C -0.97123 1.52759 0.85823 H -0.7112 0.17674 -0.76842 H -2.0695 1.52758 0.85824 H -0.51464 2.16574 1.62665 C 1.12472 -1.48747 -1.02723 C 0.51563 -2.61663 -0.69248 H 1.15788 -1.11437 -2.05964 H 0.00341 -3.25456 -1.42519 H 0.48247 -2.98972 0.33994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 45.8621 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 162.833 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -75.6539 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -71.9676 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 45.0033 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 166.5164 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 167.376 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -75.6531 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 45.86 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 129.7 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -50.2987 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -108.9303 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 71.071 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 9.6123 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -170.3865 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -122.79 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 57.2113 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 115.8393 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -64.1594 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -1.4233 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 178.5779 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 1.285390 0.814889 0.000000 2 6 0 1.842981 -0.592962 0.000178 3 1 0 1.662584 1.364927 -0.902436 4 1 0 1.658983 1.345474 0.915492 5 1 0 2.940471 -0.559076 -0.231152 6 1 0 1.736312 -1.035782 1.025697 7 6 0 -0.254610 0.814889 0.000000 8 6 0 -0.971234 1.527590 0.858231 9 1 0 -0.711205 0.176741 -0.768421 10 1 0 -2.069500 1.527576 0.858244 11 1 0 -0.514639 2.165741 1.626650 12 6 0 1.124720 -1.487466 -1.027228 13 6 0 0.515629 -2.616626 -0.692478 14 1 0 1.157879 -1.114368 -2.059643 15 1 0 0.003410 -3.254561 -1.425186 16 1 0 0.482467 -2.989722 0.339938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 2.405287 2.565992 0.000000 6 H 2.163416 1.122122 3.080022 2.385059 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 3.485650 8 C 2.517311 3.626679 3.172287 2.637136 4.565344 9 H 2.232508 2.776158 2.657935 3.133574 3.763618 10 H 3.535505 4.532159 4.129758 3.733367 5.535405 11 H 2.776850 3.976710 3.431891 2.429654 4.776384 12 C 2.526233 1.540000 2.905343 3.476370 2.189200 13 C 3.584321 2.517311 4.148778 4.426180 3.213439 14 H 2.824964 2.232508 2.782223 3.892732 2.613305 15 H 4.498339 3.535505 4.936172 5.420334 4.161452 16 H 3.903243 2.776850 4.679652 4.528728 3.503708 6 7 8 9 10 6 H 0.000000 7 C 2.905307 0.000000 8 C 3.732254 1.325916 0.000000 9 H 3.267936 1.098263 2.130353 0.000000 10 H 4.591628 2.130336 1.098267 2.513117 0.000000 11 H 3.959504 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 2.873776 4.127777 2.491422 4.780013 13 C 2.634627 3.584424 4.667975 3.051851 5.124650 14 H 3.140077 3.155834 4.475160 2.612985 5.090177 15 H 3.732661 4.319508 5.388218 3.565929 5.690328 16 H 2.420801 3.890232 4.773676 3.560871 5.214130 11 12 13 14 15 11 H 0.000000 12 C 4.803799 0.000000 13 C 5.413949 1.325916 0.000000 14 H 5.210104 1.098263 2.130353 0.000000 15 H 6.241934 2.130336 1.098267 2.513117 0.000000 16 H 5.406352 2.130353 1.098263 3.119474 1.848052 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 -0.729003 1.032983 -0.161610 2 6 0 0.696055 1.034098 0.350406 3 1 0 -0.769323 1.558124 -1.152473 4 1 0 -1.367902 1.603146 0.563607 5 1 0 1.134858 2.059677 0.228810 6 1 0 0.697526 0.803577 1.448594 7 6 0 -1.276490 -0.398556 -0.311788 8 6 0 -2.442332 -0.776671 0.194070 9 1 0 -0.623055 -1.080900 -0.871799 10 1 0 -2.832770 -1.797592 0.086985 11 1 0 -3.095769 -0.094326 0.754078 12 6 0 1.567377 0.006429 -0.395445 13 6 0 2.221751 -0.964369 0.226969 14 1 0 1.602863 0.142791 -1.484632 15 1 0 2.843158 -1.697250 -0.304940 16 1 0 2.186262 -1.100734 1.316156 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3486393 2.0616008 1.7160726 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1447190889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.680949648 A.U. after 12 cycles Convg = 0.2874D-08 -V/T = 2.0039 ********************************************************************** 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 -- -11.18148 -11.17696 -11.17634 -11.17492 -11.16720 Alpha occ. eigenvalues -- -11.16169 -1.09619 -1.03987 -0.97485 -0.84755 Alpha occ. eigenvalues -- -0.76912 -0.73319 -0.64731 -0.62216 -0.59779 Alpha occ. eigenvalues -- -0.59402 -0.54785 -0.51802 -0.49796 -0.46881 Alpha occ. eigenvalues -- -0.45147 -0.36216 -0.35755 Alpha virt. eigenvalues -- 0.18537 0.18891 0.27709 0.28478 0.30358 Alpha virt. eigenvalues -- 0.30804 0.32139 0.33496 0.35524 0.36111 Alpha virt. eigenvalues -- 0.38527 0.39281 0.45558 0.47879 0.53022 Alpha virt. eigenvalues -- 0.59387 0.60215 0.86797 0.90715 0.94110 Alpha virt. eigenvalues -- 0.95509 0.97335 1.01914 1.02464 1.04130 Alpha virt. eigenvalues -- 1.09070 1.10927 1.11447 1.11807 1.14040 Alpha virt. eigenvalues -- 1.16493 1.18783 1.26990 1.29383 1.32347 Alpha virt. eigenvalues -- 1.33201 1.36506 1.38522 1.39342 1.39603 Alpha virt. eigenvalues -- 1.41031 1.45696 1.60243 1.63901 1.69915 Alpha virt. eigenvalues -- 1.72760 1.74952 2.00463 2.13495 2.26145 Alpha virt. eigenvalues -- 2.51446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.472372 0.216350 0.383582 0.391879 -0.047431 -0.044262 2 C 0.216350 5.459916 -0.051241 -0.041958 0.385775 0.389214 3 H 0.383582 -0.051241 0.521431 -0.019790 -0.002806 0.003108 4 H 0.391879 -0.041958 -0.019790 0.498249 -0.000715 -0.003153 5 H -0.047431 0.385775 -0.002806 -0.000715 0.512879 -0.021386 6 H -0.044262 0.389214 0.003108 -0.003153 -0.021386 0.502170 7 C 0.275670 -0.088388 -0.045501 -0.046408 0.004015 0.001119 8 C -0.079458 0.002301 -0.000365 0.001606 -0.000043 0.000332 9 H -0.038529 -0.002612 0.000718 0.001736 0.000022 0.000218 10 H 0.002542 -0.000071 -0.000060 0.000060 0.000000 -0.000004 11 H -0.002320 0.000030 0.000122 0.002169 -0.000001 0.000014 12 C -0.087946 0.276917 0.000186 0.003808 -0.044057 -0.047103 13 C 0.000976 -0.078847 0.000035 -0.000069 0.000442 0.002091 14 H 0.001132 -0.040541 0.001251 -0.000036 -0.000033 0.001903 15 H -0.000079 0.002536 0.000002 0.000001 -0.000055 0.000071 16 H 0.000063 -0.002236 0.000001 -0.000002 0.000083 0.002223 7 8 9 10 11 12 1 C 0.275670 -0.079458 -0.038529 0.002542 -0.002320 -0.087946 2 C -0.088388 0.002301 -0.002612 -0.000071 0.000030 0.276917 3 H -0.045501 -0.000365 0.000718 -0.000060 0.000122 0.000186 4 H -0.046408 0.001606 0.001736 0.000060 0.002169 0.003808 5 H 0.004015 -0.000043 0.000022 0.000000 -0.000001 -0.044057 6 H 0.001119 0.000332 0.000218 -0.000004 0.000014 -0.047103 7 C 5.282425 0.546710 0.390173 -0.048400 -0.052435 -0.013261 8 C 0.546710 5.188464 -0.032520 0.391496 0.397664 0.000017 9 H 0.390173 -0.032520 0.436803 -0.001640 0.001797 0.003988 10 H -0.048400 0.391496 -0.001640 0.475857 -0.023444 0.000001 11 H -0.052435 0.397664 0.001797 -0.023444 0.476843 -0.000004 12 C -0.013261 0.000017 0.003988 0.000001 -0.000004 5.295653 13 C -0.000925 0.000036 0.000887 0.000002 -0.000001 0.542725 14 H -0.000190 -0.000012 0.000013 0.000000 0.000000 0.393089 15 H 0.000009 0.000001 0.000081 0.000000 0.000000 -0.048933 16 H 0.000038 0.000002 0.000016 0.000000 0.000000 -0.051205 13 14 15 16 1 C 0.000976 0.001132 -0.000079 0.000063 2 C -0.078847 -0.040541 0.002536 -0.002236 3 H 0.000035 0.001251 0.000002 0.000001 4 H -0.000069 -0.000036 0.000001 -0.000002 5 H 0.000442 -0.000033 -0.000055 0.000083 6 H 0.002091 0.001903 0.000071 0.002223 7 C -0.000925 -0.000190 0.000009 0.000038 8 C 0.000036 -0.000012 0.000001 0.000002 9 H 0.000887 0.000013 0.000081 0.000016 10 H 0.000002 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.542725 0.393089 -0.048933 -0.051205 13 C 5.186512 -0.034462 0.390719 0.397145 14 H -0.034462 0.457151 -0.001775 0.001875 15 H 0.390719 -0.001775 0.475455 -0.022894 16 H 0.397145 0.001875 -0.022894 0.467461 Mulliken atomic charges: 1 1 C -0.444542 2 C -0.427145 3 H 0.209325 4 H 0.212625 5 H 0.213311 6 H 0.213445 7 C -0.204651 8 C -0.416231 9 H 0.238850 10 H 0.203660 11 H 0.199568 12 C -0.223876 13 C -0.407266 14 H 0.220633 15 H 0.204863 16 H 0.207430 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022592 2 C -0.000389 7 C 0.034199 8 C -0.013003 12 C -0.003243 13 C 0.005028 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 755.6638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1493 Y= 0.2653 Z= -0.0539 Tot= 0.3092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6619 YY= -38.0936 ZZ= -38.5928 XY= -1.1659 XZ= -1.5645 YZ= 0.3442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5458 YY= 1.0225 ZZ= 0.5233 XY= -1.1659 XZ= -1.5645 YZ= 0.3442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.5789 YYY= -0.6094 ZZZ= 0.0809 XYY= 0.2711 XXY= -6.2727 XXZ= 4.6463 XZZ= 4.4732 YZZ= 0.7945 YYZ= -0.8858 XYZ= -1.4117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.3291 YYYY= -236.6686 ZZZZ= -89.6789 XXXY= -11.1093 XXXZ= -20.4747 YYYX= 3.0270 YYYZ= 1.8606 ZZZX= -0.9727 ZZZY= -1.5486 XXYY= -144.9147 XXZZ= -136.1365 YYZZ= -55.7902 XXYZ= 1.0878 YYXZ= -0.6248 ZZXY= -5.2333 N-N= 2.171447190889D+02 E-N=-9.721096908905D+02 KE= 2.307872584632D+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 -0.003787390 0.032321470 0.002200816 2 6 0.017220285 -0.030086065 0.007846861 3 1 -0.009021886 -0.009677048 0.017909789 4 1 -0.008304414 -0.007255853 -0.022292550 5 1 -0.022043875 -0.001841784 0.004254813 6 1 0.001159265 0.007430046 -0.023271573 7 6 0.005156800 0.005430786 0.002090159 8 6 -0.008422607 0.001136776 0.002018621 9 1 0.003004052 0.012808018 0.014853572 10 1 0.016997799 -0.001372982 -0.002165668 11 1 -0.004328910 -0.010895799 -0.012316950 12 6 0.008616894 -0.002151363 0.006647676 13 6 -0.004407262 -0.006889524 -0.005255193 14 1 -0.002491298 -0.008942150 0.013186970 15 1 0.008539641 0.011374191 0.009433548 16 1 0.002112905 0.008611282 -0.015140891 ------------------------------------------------------------------- Cartesian Forces: Max 0.032321470 RMS 0.011848860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024382658 RMS 0.009541070 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 0.00577 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04192 Eigenvalues --- 0.04243 0.05481 0.05528 0.09048 0.09102 Eigenvalues --- 0.12667 0.12697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-2.03405487D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12177129 RMS(Int)= 0.00278686 Iteration 2 RMS(Cart)= 0.00462430 RMS(Int)= 0.00031217 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00031213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.02412 0.00000 0.07318 0.07318 2.93470 R2 2.12055 -0.02218 0.00000 -0.06644 -0.06644 2.05410 R3 2.12055 -0.02438 0.00000 -0.07304 -0.07304 2.04751 R4 2.91018 -0.01241 0.00000 -0.04061 -0.04061 2.86957 R5 2.12049 -0.02249 0.00000 -0.06738 -0.06738 2.05312 R6 2.12050 -0.02431 0.00000 -0.07282 -0.07282 2.04768 R7 2.91018 -0.01285 0.00000 -0.04206 -0.04206 2.86811 R8 2.50562 -0.01635 0.00000 -0.02615 -0.02615 2.47947 R9 2.07542 -0.01908 0.00000 -0.05314 -0.05314 2.02227 R10 2.07542 -0.01700 0.00000 -0.04734 -0.04734 2.02809 R11 2.07542 -0.01675 0.00000 -0.04664 -0.04664 2.02877 R12 2.50562 -0.01679 0.00000 -0.02686 -0.02686 2.47876 R13 2.07542 -0.01551 0.00000 -0.04319 -0.04319 2.03223 R14 2.07542 -0.01688 0.00000 -0.04702 -0.04702 2.02841 R15 2.07542 -0.01722 0.00000 -0.04796 -0.04796 2.02746 A1 1.90927 -0.00219 0.00000 0.00334 0.00307 1.91234 A2 1.89327 -0.00036 0.00000 0.00843 0.00893 1.90221 A3 1.94790 0.01178 0.00000 0.05573 0.05544 2.00334 A4 1.88854 -0.00006 0.00000 -0.02315 -0.02362 1.86493 A5 1.91361 -0.00325 0.00000 -0.00896 -0.00988 1.90373 A6 1.91020 -0.00622 0.00000 -0.03760 -0.03813 1.87208 A7 1.90927 -0.00283 0.00000 -0.01358 -0.01284 1.89643 A8 1.90922 -0.00201 0.00000 0.00851 0.00797 1.91719 A9 1.94788 0.01291 0.00000 0.05686 0.05665 2.00453 A10 1.86847 0.00179 0.00000 -0.00302 -0.00334 1.86513 A11 1.91365 -0.00657 0.00000 -0.04433 -0.04416 1.86948 A12 1.91363 -0.00375 0.00000 -0.00691 -0.00808 1.90555 A13 2.14180 0.00487 0.00000 0.02027 0.02027 2.16207 A14 1.99956 0.00319 0.00000 0.02106 0.02106 2.02061 A15 2.14183 -0.00806 0.00000 -0.04132 -0.04132 2.10051 A16 2.14180 -0.00152 0.00000 -0.00840 -0.00840 2.13339 A17 2.14183 -0.00225 0.00000 -0.01247 -0.01247 2.12937 A18 1.99956 0.00376 0.00000 0.02087 0.02087 2.02042 A19 2.14180 0.00743 0.00000 0.03090 0.03089 2.17269 A20 1.99956 0.00086 0.00000 0.00990 0.00988 2.00944 A21 2.14183 -0.00828 0.00000 -0.04080 -0.04081 2.10103 A22 2.14180 -0.00114 0.00000 -0.00633 -0.00633 2.13547 A23 2.14183 -0.00291 0.00000 -0.01611 -0.01611 2.12572 A24 1.99956 0.00405 0.00000 0.02244 0.02243 2.02199 D1 0.80044 0.00019 0.00000 0.04485 0.04467 0.84512 D2 2.84197 -0.00044 0.00000 0.03830 0.03780 2.87978 D3 -1.32041 0.00193 0.00000 0.07266 0.07267 -1.24774 D4 -1.25607 0.00170 0.00000 0.06592 0.06619 -1.18988 D5 0.78546 0.00108 0.00000 0.05937 0.05932 0.84478 D6 2.90626 0.00345 0.00000 0.09373 0.09419 3.00045 D7 2.92126 0.00233 0.00000 0.07239 0.07242 2.99368 D8 -1.32040 0.00170 0.00000 0.06583 0.06555 -1.25485 D9 0.80041 0.00407 0.00000 0.10019 0.10042 0.90082 D10 2.26369 -0.00043 0.00000 -0.02592 -0.02622 2.23748 D11 -0.87788 -0.00044 0.00000 -0.02611 -0.02641 -0.90429 D12 -1.90119 0.00236 0.00000 0.00894 0.00865 -1.89254 D13 1.24042 0.00235 0.00000 0.00875 0.00845 1.24888 D14 0.16777 -0.00337 0.00000 -0.04708 -0.04648 0.12128 D15 -2.97380 -0.00338 0.00000 -0.04727 -0.04668 -3.02048 D16 -2.14309 -0.00111 0.00000 -0.02068 -0.02102 -2.16411 D17 0.99852 -0.00080 0.00000 -0.01206 -0.01229 0.98623 D18 2.02178 -0.00157 0.00000 -0.01083 -0.01042 2.01136 D19 -1.11979 -0.00126 0.00000 -0.00221 -0.00169 -1.12148 D20 -0.02484 0.00231 0.00000 0.02283 0.02259 -0.00225 D21 3.11677 0.00262 0.00000 0.03145 0.03132 -3.13509 D22 -3.14157 -0.00029 0.00000 -0.00570 -0.00570 3.13591 D23 0.00003 -0.00045 0.00000 -0.00888 -0.00888 -0.00885 D24 0.00000 -0.00028 0.00000 -0.00549 -0.00549 -0.00550 D25 -3.14159 -0.00044 0.00000 -0.00867 -0.00868 3.13292 D26 -3.14157 0.00021 0.00000 0.00566 0.00558 -3.13599 D27 0.00003 0.00034 0.00000 0.00810 0.00802 0.00805 D28 0.00000 -0.00011 0.00000 -0.00366 -0.00358 -0.00358 D29 -3.14159 0.00001 0.00000 -0.00122 -0.00114 3.14046 Item Value Threshold Converged? Maximum Force 0.024383 0.000450 NO RMS Force 0.009541 0.000300 NO Maximum Displacement 0.366634 0.001800 NO RMS Displacement 0.119960 0.001200 NO Predicted change in Energy=-1.133373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.215924 0.815063 -0.013161 2 6 0 1.784753 -0.629876 0.004584 3 1 0 1.568899 1.334418 -0.900412 4 1 0 1.602094 1.356495 0.842227 5 1 0 2.852629 -0.585441 -0.190524 6 1 0 1.663140 -1.061028 0.991233 7 6 0 -0.298931 0.903533 0.043958 8 6 0 -0.956417 1.642100 0.906387 9 1 0 -0.826911 0.315085 -0.677267 10 1 0 -2.028528 1.688904 0.919859 11 1 0 -0.454090 2.236360 1.646049 12 6 0 1.180928 -1.565779 -1.026443 13 6 0 0.609495 -2.712277 -0.744351 14 1 0 1.255213 -1.231387 -2.045838 15 1 0 0.197424 -3.350630 -1.502546 16 1 0 0.524014 -3.068273 0.264132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552974 0.000000 3 H 1.086985 2.173491 0.000000 4 H 1.083496 2.163487 1.743094 0.000000 5 H 2.161405 1.086463 2.416146 2.530124 0.000000 6 H 2.174517 1.083586 3.053746 2.422879 1.742876 7 C 1.518511 2.587398 2.136887 2.110995 3.493473 8 C 2.499725 3.672755 3.120322 2.575201 4.546865 9 H 2.205491 2.859835 2.613186 3.048517 3.819277 10 H 3.487204 4.555829 4.047287 3.646634 5.498299 11 H 2.749911 3.990255 3.374974 2.376591 4.719105 12 C 2.587736 1.517740 2.928746 3.494137 2.110547 13 C 3.653015 2.505699 4.161797 4.478546 3.140351 14 H 2.884663 2.201467 2.827324 3.893376 2.532030 15 H 4.539670 3.491927 4.918657 5.443168 4.051886 16 H 3.954229 2.757283 4.672434 4.590754 3.434183 6 7 8 9 10 6 H 0.000000 7 C 2.933692 0.000000 8 C 3.765126 1.312079 0.000000 9 H 3.298171 1.070140 2.070194 0.000000 10 H 4.603871 2.091773 1.073217 2.425299 0.000000 11 H 3.972935 2.089784 1.073581 3.037778 1.818218 12 C 2.135022 3.071359 4.312141 2.773263 4.968064 13 C 2.617067 3.810610 4.913004 3.351519 5.394363 14 H 3.069076 3.367566 4.675882 2.932542 5.301549 15 H 3.689110 4.553674 5.662302 3.894588 6.018290 16 H 2.419776 4.062137 4.979135 3.762758 5.438399 11 12 13 14 15 11 H 0.000000 12 C 4.926638 0.000000 13 C 5.597699 1.311704 0.000000 14 H 5.345748 1.075408 2.074573 0.000000 15 H 6.446129 2.092760 1.073386 2.430077 0.000000 16 H 5.568260 2.086770 1.072883 3.040520 1.818664 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 -0.748133 0.970367 -0.179106 2 6 0 0.708224 0.965395 0.360088 3 1 0 -0.776680 1.466133 -1.146027 4 1 0 -1.370064 1.552198 0.490697 5 1 0 1.115773 1.968451 0.269622 6 1 0 0.708938 0.719803 1.415475 7 6 0 -1.384474 -0.402499 -0.306331 8 6 0 -2.552657 -0.717060 0.201557 9 1 0 -0.817224 -1.129797 -0.848977 10 1 0 -2.980172 -1.695250 0.091232 11 1 0 -3.140318 -0.010945 0.757104 12 6 0 1.655485 0.030914 -0.369966 13 6 0 2.356322 -0.915807 0.207193 14 1 0 1.733256 0.195914 -1.429791 15 1 0 3.020825 -1.554878 -0.342517 16 1 0 2.297062 -1.099483 1.262575 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0171928 1.8767591 1.6178059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5893962411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.690158473 A.U. after 11 cycles Convg = 0.9165D-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 -0.004366796 0.003703390 0.000391767 2 6 0.000170891 -0.006029866 -0.000563125 3 1 -0.000322470 -0.002209183 -0.001736103 4 1 0.004363886 -0.000464399 -0.000320191 5 1 0.000938012 0.003302956 0.001494235 6 1 -0.002096158 0.000980895 0.000632213 7 6 0.008616475 -0.006151002 -0.001553959 8 6 -0.003601995 0.002475208 0.003771469 9 1 -0.002481438 -0.001610955 -0.002280431 10 1 -0.000278518 -0.000281951 -0.001024138 11 1 0.000850255 0.000347279 0.000732160 12 6 0.001266305 0.011221644 0.001418563 13 6 -0.003277955 -0.005065365 0.000235988 14 1 -0.000364846 -0.000569200 -0.001731203 15 1 0.000848018 0.000289324 -0.000876549 16 1 -0.000263666 0.000061226 0.001409306 ------------------------------------------------------------------- Cartesian Forces: Max 0.011221644 RMS 0.003076194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007999911 RMS 0.002323555 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.21D-03 DEPred=-1.13D-02 R= 8.13D-01 SS= 1.41D+00 RLast= 3.38D-01 DXNew= 5.0454D-01 1.0145D+00 Trust test= 8.13D-01 RLast= 3.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00592 0.01428 0.01436 Eigenvalues --- 0.03065 0.03069 0.03069 0.03070 0.03859 Eigenvalues --- 0.03932 0.05388 0.05467 0.09639 0.09898 Eigenvalues --- 0.13041 0.13066 0.15685 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.21617 0.21997 Eigenvalues --- 0.22000 0.23333 0.27660 0.28519 0.30833 Eigenvalues --- 0.31342 0.31348 0.31349 0.32383 0.33720 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.36536 Eigenvalues --- 0.60481 0.62390 RFO step: Lambda=-2.35857603D-03 EMin= 2.36663152D-03 Quartic linear search produced a step of -0.08336. Iteration 1 RMS(Cart)= 0.08014131 RMS(Int)= 0.00263046 Iteration 2 RMS(Cart)= 0.00438069 RMS(Int)= 0.00014532 Iteration 3 RMS(Cart)= 0.00000814 RMS(Int)= 0.00014526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93470 -0.00489 -0.00610 -0.00460 -0.01070 2.92399 R2 2.05410 0.00026 0.00554 -0.00804 -0.00250 2.05160 R3 2.04751 0.00107 0.00609 -0.00657 -0.00048 2.04703 R4 2.86957 -0.00341 0.00339 -0.01618 -0.01279 2.85678 R5 2.05312 0.00079 0.00562 -0.00663 -0.00102 2.05210 R6 2.04768 0.00042 0.00607 -0.00841 -0.00234 2.04534 R7 2.86811 -0.00326 0.00351 -0.01587 -0.01237 2.85575 R8 2.47947 0.00524 0.00218 0.00444 0.00662 2.48609 R9 2.02227 0.00365 0.00443 0.00271 0.00714 2.02941 R10 2.02809 0.00025 0.00395 -0.00557 -0.00162 2.02647 R11 2.02877 0.00109 0.00389 -0.00323 0.00066 2.02943 R12 2.47876 0.00546 0.00224 0.00468 0.00692 2.48568 R13 2.03223 0.00144 0.00360 -0.00186 0.00174 2.03397 R14 2.02841 0.00012 0.00392 -0.00587 -0.00195 2.02645 R15 2.02746 0.00133 0.00400 -0.00279 0.00121 2.02866 A1 1.91234 0.00089 -0.00026 -0.01092 -0.01131 1.90103 A2 1.90221 0.00002 -0.00074 -0.00331 -0.00375 1.89846 A3 2.00334 -0.00800 -0.00462 -0.02819 -0.03286 1.97047 A4 1.86493 -0.00050 0.00197 0.00598 0.00768 1.87261 A5 1.90373 0.00299 0.00082 0.00734 0.00763 1.91136 A6 1.87208 0.00511 0.00318 0.03215 0.03527 1.90735 A7 1.89643 -0.00019 0.00107 -0.01267 -0.01149 1.88495 A8 1.91719 0.00085 -0.00066 -0.00552 -0.00607 1.91112 A9 2.00453 -0.00777 -0.00472 -0.02800 -0.03276 1.97177 A10 1.86513 -0.00013 0.00028 0.01387 0.01385 1.87897 A11 1.86948 0.00434 0.00368 0.02020 0.02349 1.89298 A12 1.90555 0.00342 0.00067 0.01542 0.01581 1.92137 A13 2.16207 0.00103 -0.00169 0.00692 0.00523 2.16729 A14 2.02061 0.00028 -0.00176 0.00525 0.00350 2.02411 A15 2.10051 -0.00131 0.00344 -0.01217 -0.00873 2.09178 A16 2.13339 -0.00106 0.00070 -0.00707 -0.00638 2.12702 A17 2.12937 0.00014 0.00104 -0.00093 0.00010 2.12947 A18 2.02042 0.00092 -0.00174 0.00802 0.00627 2.02670 A19 2.17269 0.00081 -0.00257 0.00743 0.00484 2.17753 A20 2.00944 0.00078 -0.00082 0.00635 0.00551 2.01495 A21 2.10103 -0.00159 0.00340 -0.01386 -0.01047 2.09056 A22 2.13547 -0.00114 0.00053 -0.00722 -0.00670 2.12877 A23 2.12572 0.00017 0.00134 -0.00124 0.00010 2.12582 A24 2.02199 0.00097 -0.00187 0.00847 0.00659 2.02858 D1 0.84512 0.00126 -0.00372 0.12012 0.11638 0.96150 D2 2.87978 0.00147 -0.00315 0.12644 0.12309 3.00286 D3 -1.24774 0.00094 -0.00606 0.12181 0.11559 -1.13214 D4 -1.18988 0.00135 -0.00552 0.12097 0.11560 -1.07428 D5 0.84478 0.00156 -0.00495 0.12729 0.12230 0.96708 D6 3.00045 0.00103 -0.00785 0.12266 0.11481 3.11526 D7 2.99368 0.00010 -0.00604 0.10081 0.09498 3.08866 D8 -1.25485 0.00030 -0.00546 0.10713 0.10168 -1.15317 D9 0.90082 -0.00023 -0.00837 0.10251 0.09419 0.99501 D10 2.23748 0.00009 0.00219 -0.04114 -0.03904 2.19843 D11 -0.90429 0.00002 0.00220 -0.04485 -0.04275 -0.94704 D12 -1.89254 -0.00215 -0.00072 -0.07000 -0.07088 -1.96342 D13 1.24888 -0.00222 -0.00070 -0.07371 -0.07458 1.17429 D14 0.12128 0.00148 0.00387 -0.04220 -0.03806 0.08322 D15 -3.02048 0.00141 0.00389 -0.04591 -0.04177 -3.06225 D16 -2.16411 0.00010 0.00175 0.04195 0.04366 -2.12045 D17 0.98623 0.00026 0.00102 0.05228 0.05329 1.03952 D18 2.01136 0.00214 0.00087 0.06122 0.06234 2.07370 D19 -1.12148 0.00230 0.00014 0.07155 0.07197 -1.04951 D20 -0.00225 -0.00174 -0.00188 0.02642 0.02428 0.02203 D21 -3.13509 -0.00158 -0.00261 0.03675 0.03391 -3.10118 D22 3.13591 -0.00040 0.00048 -0.01300 -0.01252 3.12339 D23 -0.00885 -0.00019 0.00074 -0.00760 -0.00686 -0.01571 D24 -0.00550 -0.00033 0.00046 -0.00913 -0.00868 -0.01418 D25 3.13292 -0.00012 0.00072 -0.00373 -0.00302 3.12990 D26 -3.13599 0.00067 -0.00047 0.02186 0.02138 -3.11461 D27 0.00805 0.00041 -0.00067 0.01511 0.01442 0.02247 D28 -0.00358 0.00052 0.00030 0.01112 0.01144 0.00786 D29 3.14046 0.00026 0.00009 0.00437 0.00448 -3.13825 Item Value Threshold Converged? Maximum Force 0.008000 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.266784 0.001800 NO RMS Displacement 0.079745 0.001200 NO Predicted change in Energy=-1.464491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219225 0.817404 -0.052052 2 6 0 1.788395 -0.618964 0.032004 3 1 0 1.525039 1.262706 -0.993776 4 1 0 1.654790 1.411999 0.741767 5 1 0 2.863329 -0.562894 -0.111536 6 1 0 1.609760 -1.021065 1.020882 7 6 0 -0.287653 0.860608 0.061155 8 6 0 -0.942438 1.596215 0.933445 9 1 0 -0.829173 0.243092 -0.630749 10 1 0 -2.014057 1.611040 0.970450 11 1 0 -0.436023 2.217972 1.647787 12 6 0 1.213305 -1.543567 -1.015896 13 6 0 0.567004 -2.659779 -0.757918 14 1 0 1.377236 -1.244459 -2.036750 15 1 0 0.198060 -3.295667 -1.538600 16 1 0 0.382838 -2.987373 0.247674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547311 0.000000 3 H 1.085661 2.159227 0.000000 4 H 1.083240 2.155557 1.746778 0.000000 5 H 2.147519 1.085924 2.429441 2.467569 0.000000 6 H 2.164180 1.082347 3.046577 2.449435 1.750350 7 C 1.511742 2.549501 2.135514 2.130810 3.461917 8 C 2.500108 3.630022 3.148627 2.610799 4.498622 9 H 2.204691 2.834439 2.591085 3.069238 3.814941 10 H 3.482740 4.506910 4.062601 3.681352 5.448447 11 H 2.755157 3.950569 3.425807 2.417016 4.659846 12 C 2.550140 1.511196 2.823621 3.466938 2.121831 13 C 3.607553 2.506131 4.044669 4.473444 3.176136 14 H 2.866229 2.200009 2.719470 3.854084 2.525758 15 H 4.491097 3.487220 4.778752 5.429941 4.075318 16 H 3.907135 2.762510 4.572635 4.606133 3.487114 6 7 8 9 10 6 H 0.000000 7 C 2.839357 0.000000 8 C 3.656708 1.315580 0.000000 9 H 3.205367 1.073919 2.071346 0.000000 10 H 4.479126 2.090558 1.072360 2.416417 0.000000 11 H 3.881959 2.093287 1.073928 3.040797 1.821357 12 C 2.139778 3.031991 4.278480 2.740840 4.930819 13 C 2.633790 3.714087 4.822096 3.223684 5.281006 14 H 3.074587 3.406519 4.719361 3.009632 5.357051 15 H 3.703736 4.479928 5.598416 3.795025 5.938398 16 H 2.443268 3.910410 4.820365 3.560408 5.235734 11 12 13 14 15 11 H 0.000000 12 C 4.895372 0.000000 13 C 5.530455 1.315365 0.000000 14 H 5.371420 1.076328 2.072442 0.000000 15 H 6.399636 2.091362 1.072352 2.417864 0.000000 16 H 5.452199 2.090659 1.073522 3.040587 1.822076 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 -0.729771 0.978117 -0.207381 2 6 0 0.688480 0.960102 0.411013 3 1 0 -0.677141 1.423772 -1.195956 4 1 0 -1.366084 1.612039 0.398141 5 1 0 1.074655 1.974907 0.394529 6 1 0 0.627474 0.648818 1.445835 7 6 0 -1.345877 -0.398828 -0.306384 8 6 0 -2.521840 -0.719606 0.188554 9 1 0 -0.763213 -1.138796 -0.822381 10 1 0 -2.931023 -1.705147 0.082560 11 1 0 -3.128572 -0.010358 0.719745 12 6 0 1.649402 0.070155 -0.342869 13 6 0 2.294757 -0.949690 0.180215 14 1 0 1.805510 0.328534 -1.375997 15 1 0 2.986081 -1.537562 -0.391112 16 1 0 2.161409 -1.237702 1.205747 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8933087 1.9402644 1.6580442 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6412202665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.691865255 A.U. after 11 cycles Convg = 0.6636D-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 -0.002708328 0.000838944 0.000433347 2 6 0.000076891 -0.001988980 -0.001135179 3 1 -0.000352521 -0.000345489 -0.001733128 4 1 0.000908247 0.001065715 0.000045284 5 1 0.001046315 -0.000012212 0.000805441 6 1 -0.001227914 -0.000487267 0.000711778 7 6 0.002052759 0.000516750 0.000596557 8 6 -0.000411217 0.000052043 0.000585793 9 1 0.000015115 -0.000222518 -0.000626216 10 1 -0.000899949 -0.000497552 0.000177886 11 1 0.000455441 0.000555616 0.000220381 12 6 0.001980920 0.001140827 0.000688751 13 6 -0.000566769 -0.000509972 0.000066806 14 1 0.000125112 0.000203776 -0.000748168 15 1 -0.000691635 -0.000062233 -0.000809994 16 1 0.000197531 -0.000247448 0.000720662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708328 RMS 0.000898966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002184966 RMS 0.000661250 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 2 3 DE= -1.71D-03 DEPred=-1.46D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 3.89D-01 DXNew= 8.4853D-01 1.1675D+00 Trust test= 1.17D+00 RLast= 3.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00240 0.00402 0.01420 0.01453 Eigenvalues --- 0.03069 0.03069 0.03069 0.03190 0.04093 Eigenvalues --- 0.04137 0.05490 0.05542 0.09279 0.09969 Eigenvalues --- 0.12828 0.13100 0.15730 0.15999 0.16000 Eigenvalues --- 0.16000 0.16015 0.16044 0.21081 0.21987 Eigenvalues --- 0.22002 0.23604 0.27647 0.28522 0.31213 Eigenvalues --- 0.31342 0.31349 0.31350 0.33091 0.33761 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.37166 Eigenvalues --- 0.60481 0.61756 RFO step: Lambda=-9.19077841D-04 EMin= 2.32666032D-03 Quartic linear search produced a step of 0.46584. Iteration 1 RMS(Cart)= 0.09484507 RMS(Int)= 0.00371904 Iteration 2 RMS(Cart)= 0.00740841 RMS(Int)= 0.00011618 Iteration 3 RMS(Cart)= 0.00002622 RMS(Int)= 0.00011566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92399 0.00218 -0.00498 0.01035 0.00536 2.92936 R2 2.05160 0.00126 -0.00117 0.00741 0.00625 2.05785 R3 2.04703 0.00098 -0.00022 0.00593 0.00571 2.05274 R4 2.85678 -0.00113 -0.00596 -0.00239 -0.00834 2.84843 R5 2.05210 0.00093 -0.00047 0.00567 0.00520 2.05730 R6 2.04534 0.00103 -0.00109 0.00649 0.00540 2.05074 R7 2.85575 -0.00066 -0.00576 -0.00016 -0.00593 2.84982 R8 2.48609 0.00114 0.00308 0.00198 0.00506 2.49115 R9 2.02941 0.00052 0.00333 0.00194 0.00526 2.03468 R10 2.02647 0.00090 -0.00075 0.00495 0.00419 2.03066 R11 2.02943 0.00068 0.00031 0.00364 0.00394 2.03337 R12 2.48568 0.00121 0.00322 0.00211 0.00533 2.49101 R13 2.03397 0.00079 0.00081 0.00379 0.00460 2.03857 R14 2.02645 0.00086 -0.00091 0.00486 0.00395 2.03040 R15 2.02866 0.00072 0.00056 0.00370 0.00426 2.03293 A1 1.90103 -0.00011 -0.00527 -0.00091 -0.00627 1.89476 A2 1.89846 0.00055 -0.00175 0.00562 0.00409 1.90254 A3 1.97047 -0.00094 -0.01531 -0.00190 -0.01727 1.95321 A4 1.87261 -0.00003 0.00358 0.00211 0.00551 1.87812 A5 1.91136 0.00055 0.00355 0.00236 0.00548 1.91683 A6 1.90735 0.00002 0.01643 -0.00702 0.00935 1.91670 A7 1.88495 0.00061 -0.00535 0.00854 0.00332 1.88827 A8 1.91112 -0.00004 -0.00283 -0.00227 -0.00507 1.90605 A9 1.97177 -0.00119 -0.01526 -0.00342 -0.01873 1.95304 A10 1.87897 -0.00010 0.00645 -0.00013 0.00611 1.88509 A11 1.89298 0.00016 0.01094 -0.00279 0.00795 1.90092 A12 1.92137 0.00061 0.00737 0.00037 0.00743 1.92879 A13 2.16729 0.00089 0.00243 0.00434 0.00668 2.17397 A14 2.02411 -0.00078 0.00163 -0.00679 -0.00526 2.01885 A15 2.09178 -0.00011 -0.00407 0.00255 -0.00161 2.09017 A16 2.12702 -0.00019 -0.00297 -0.00032 -0.00330 2.12372 A17 2.12947 -0.00006 0.00005 -0.00031 -0.00027 2.12920 A18 2.02670 0.00025 0.00292 0.00065 0.00356 2.03026 A19 2.17753 0.00062 0.00225 0.00259 0.00469 2.18221 A20 2.01495 -0.00030 0.00257 -0.00290 -0.00049 2.01447 A21 2.09056 -0.00032 -0.00488 0.00089 -0.00414 2.08642 A22 2.12877 -0.00026 -0.00312 -0.00088 -0.00401 2.12476 A23 2.12582 -0.00002 0.00005 0.00016 0.00019 2.12601 A24 2.02858 0.00028 0.00307 0.00076 0.00382 2.03241 D1 0.96150 0.00065 0.05422 0.10485 0.15902 1.12052 D2 3.00286 0.00085 0.05734 0.10826 0.16540 -3.11492 D3 -1.13214 0.00078 0.05385 0.10467 0.15844 -0.97371 D4 -1.07428 0.00044 0.05385 0.09972 0.15367 -0.92061 D5 0.96708 0.00064 0.05697 0.10314 0.16005 1.12714 D6 3.11526 0.00057 0.05348 0.09955 0.15309 -3.01484 D7 3.08866 0.00065 0.04425 0.10594 0.15032 -3.04421 D8 -1.15317 0.00085 0.04737 0.10935 0.15671 -0.99646 D9 0.99501 0.00077 0.04388 0.10576 0.14974 1.14475 D10 2.19843 -0.00015 -0.01819 -0.05679 -0.07503 2.12340 D11 -0.94704 0.00013 -0.01991 -0.02931 -0.04930 -0.99634 D12 -1.96342 -0.00054 -0.03302 -0.05755 -0.09068 -2.05411 D13 1.17429 -0.00025 -0.03474 -0.03008 -0.06495 1.10934 D14 0.08322 -0.00024 -0.01773 -0.05772 -0.07525 0.00797 D15 -3.06225 0.00004 -0.01946 -0.03024 -0.04952 -3.11177 D16 -2.12045 0.00045 0.02034 0.02769 0.04802 -2.07244 D17 1.03952 0.00008 0.02482 -0.00963 0.01516 1.05469 D18 2.07370 0.00032 0.02904 0.02101 0.05025 2.12395 D19 -1.04951 -0.00005 0.03353 -0.01631 0.01740 -1.03212 D20 0.02203 0.00001 0.01131 0.02260 0.03376 0.05579 D21 -3.10118 -0.00037 0.01580 -0.01472 0.00091 -3.10027 D22 3.12339 0.00056 -0.00583 0.03503 0.02921 -3.13058 D23 -0.01571 0.00038 -0.00319 0.02584 0.02266 0.00695 D24 -0.01418 0.00027 -0.00404 0.00657 0.00251 -0.01167 D25 3.12990 0.00009 -0.00141 -0.00263 -0.00405 3.12586 D26 -3.11461 -0.00068 0.00996 -0.04452 -0.03455 3.13402 D27 0.02247 -0.00045 0.00672 -0.03265 -0.02592 -0.00346 D28 0.00786 -0.00029 0.00533 -0.00573 -0.00041 0.00745 D29 -3.13825 -0.00006 0.00209 0.00615 0.00822 -3.13003 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.307887 0.001800 NO RMS Displacement 0.095218 0.001200 NO Predicted change in Energy=-7.685758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197845 0.815704 -0.109988 2 6 0 1.768718 -0.614646 0.066535 3 1 0 1.451281 1.169330 -1.108270 4 1 0 1.676930 1.478561 0.604898 5 1 0 2.854610 -0.555856 0.015569 6 1 0 1.498709 -0.988109 1.049026 7 6 0 -0.296859 0.852322 0.081202 8 6 0 -0.917981 1.590671 0.979452 9 1 0 -0.865592 0.204194 -0.563598 10 1 0 -1.987488 1.573424 1.082307 11 1 0 -0.384382 2.239868 1.651480 12 6 0 1.278932 -1.552377 -1.008182 13 6 0 0.564004 -2.639288 -0.795772 14 1 0 1.540162 -1.276417 -2.017804 15 1 0 0.236627 -3.267343 -1.603732 16 1 0 0.274120 -2.942770 0.194765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550148 0.000000 3 H 1.088966 2.159514 0.000000 4 H 1.086261 2.163279 1.755416 0.000000 5 H 2.154487 1.088676 2.491708 2.423446 0.000000 6 H 2.165081 1.085204 3.051347 2.512663 1.758790 7 C 1.507326 2.533538 2.138067 2.135949 3.452394 8 C 2.502833 3.593772 3.185831 2.624200 4.446245 9 H 2.199426 2.829691 2.568279 3.074705 3.840964 10 H 3.484545 4.464138 4.097201 3.696604 5.396080 11 H 2.763051 3.911028 3.483092 2.433912 4.580758 12 C 2.533996 1.508060 2.728994 3.456445 2.126941 13 C 3.578970 2.508801 3.923071 4.489673 3.200912 14 H 2.852002 2.198783 2.610906 3.806202 2.526180 15 H 4.452694 3.489111 4.626547 5.429192 4.102210 16 H 3.882303 2.769554 4.471350 4.656635 3.519716 6 7 8 9 10 6 H 0.000000 7 C 2.747351 0.000000 8 C 3.534875 1.318259 0.000000 9 H 3.100333 1.076705 2.075107 0.000000 10 H 4.326215 2.092947 1.074580 2.417115 0.000000 11 H 3.785342 2.097312 1.076014 3.046654 1.827035 12 C 2.144482 3.074484 4.319244 2.807522 4.980991 13 C 2.646384 3.701555 4.820815 3.191087 5.271076 14 H 3.080631 3.508846 4.821432 3.177196 5.493323 15 H 3.718183 4.482773 5.621945 3.787919 5.966115 16 H 2.459691 3.839484 4.752781 3.431827 5.128217 11 12 13 14 15 11 H 0.000000 12 C 4.921538 0.000000 13 C 5.540274 1.318186 0.000000 14 H 5.434314 1.078764 2.074528 0.000000 15 H 6.427397 2.093368 1.074443 2.415460 0.000000 16 H 5.423594 2.095214 1.075778 3.045498 1.827935 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 -0.708184 0.963664 -0.251452 2 6 0 0.663211 0.925306 0.470186 3 1 0 -0.559269 1.350294 -1.258521 4 1 0 -1.364106 1.653582 0.271753 5 1 0 1.022650 1.947928 0.571500 6 1 0 0.531091 0.515890 1.466475 7 6 0 -1.347808 -0.399666 -0.316621 8 6 0 -2.531702 -0.694857 0.182444 9 1 0 -0.762250 -1.167311 -0.793208 10 1 0 -2.939732 -1.686892 0.118413 11 1 0 -3.140706 0.040486 0.678619 12 6 0 1.681855 0.123129 -0.299958 13 6 0 2.281449 -0.963794 0.143551 14 1 0 1.904446 0.486646 -1.290938 15 1 0 2.995859 -1.499138 -0.454323 16 1 0 2.079095 -1.364173 1.121328 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9693029 1.9361782 1.6623682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6746100479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692577081 A.U. after 11 cycles Convg = 0.7904D-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 0.001019766 0.001808750 -0.000137700 2 6 0.001978468 -0.000639230 0.000527506 3 1 -0.000512415 -0.000185424 0.001092509 4 1 -0.000795055 -0.000223422 -0.001234234 5 1 -0.001138207 -0.000342072 0.000660247 6 1 0.000269574 -0.000070081 -0.001255330 7 6 -0.002424048 0.000715524 0.001779160 8 6 0.000836884 -0.001264371 -0.000947790 9 1 0.000795570 0.001058782 0.000375959 10 1 0.000851168 0.000131469 0.000001258 11 1 -0.000478787 -0.000334255 -0.000821236 12 6 -0.002073491 -0.002090040 -0.000649800 13 6 0.000448102 0.001443472 -0.000291584 14 1 0.000373421 -0.000374938 0.001135509 15 1 0.000301765 0.000234677 0.000705488 16 1 0.000547284 0.000131156 -0.000939961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002424048 RMS 0.000993787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002596055 RMS 0.000674393 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 3 4 DE= -7.12D-04 DEPred=-7.69D-04 R= 9.26D-01 SS= 1.41D+00 RLast= 5.10D-01 DXNew= 1.4270D+00 1.5299D+00 Trust test= 9.26D-01 RLast= 5.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00240 0.00387 0.01421 0.01543 Eigenvalues --- 0.03067 0.03069 0.03076 0.03218 0.04208 Eigenvalues --- 0.04261 0.05531 0.05601 0.09092 0.09839 Eigenvalues --- 0.12720 0.12961 0.15755 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.16025 0.20907 0.21984 Eigenvalues --- 0.22019 0.23537 0.27669 0.28521 0.31341 Eigenvalues --- 0.31346 0.31349 0.32051 0.33071 0.33866 Eigenvalues --- 0.33874 0.33875 0.33875 0.34257 0.37993 Eigenvalues --- 0.60482 0.64140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.30148203D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07926 -0.07926 Iteration 1 RMS(Cart)= 0.03217158 RMS(Int)= 0.00057490 Iteration 2 RMS(Cart)= 0.00073540 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001718 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92936 0.00182 0.00042 0.00522 0.00565 2.93500 R2 2.05785 -0.00118 0.00050 -0.00338 -0.00289 2.05496 R3 2.05274 -0.00130 0.00045 -0.00362 -0.00317 2.04957 R4 2.84843 0.00047 -0.00066 0.00099 0.00033 2.84876 R5 2.05730 -0.00118 0.00041 -0.00333 -0.00292 2.05438 R6 2.05074 -0.00118 0.00043 -0.00334 -0.00292 2.04782 R7 2.84982 0.00057 -0.00047 0.00149 0.00102 2.85084 R8 2.49115 -0.00260 0.00040 -0.00381 -0.00341 2.48774 R9 2.03468 -0.00128 0.00042 -0.00295 -0.00253 2.03215 R10 2.03066 -0.00085 0.00033 -0.00223 -0.00190 2.02876 R11 2.03337 -0.00095 0.00031 -0.00243 -0.00211 2.03126 R12 2.49101 -0.00228 0.00042 -0.00321 -0.00278 2.48823 R13 2.03857 -0.00107 0.00036 -0.00273 -0.00236 2.03621 R14 2.03040 -0.00076 0.00031 -0.00198 -0.00167 2.02874 R15 2.03293 -0.00105 0.00034 -0.00268 -0.00234 2.03059 A1 1.89476 0.00010 -0.00050 0.00087 0.00036 1.89512 A2 1.90254 0.00046 0.00032 0.00478 0.00510 1.90765 A3 1.95321 0.00016 -0.00137 -0.00209 -0.00346 1.94975 A4 1.87812 -0.00018 0.00044 -0.00183 -0.00140 1.87671 A5 1.91683 -0.00010 0.00043 -0.00059 -0.00017 1.91666 A6 1.91670 -0.00044 0.00074 -0.00107 -0.00032 1.91638 A7 1.88827 0.00015 0.00026 0.00410 0.00436 1.89264 A8 1.90605 0.00007 -0.00040 -0.00081 -0.00122 1.90483 A9 1.95304 0.00049 -0.00148 -0.00031 -0.00180 1.95123 A10 1.88509 -0.00016 0.00048 -0.00260 -0.00211 1.88298 A11 1.90092 -0.00011 0.00063 0.00403 0.00466 1.90558 A12 1.92879 -0.00046 0.00059 -0.00431 -0.00374 1.92505 A13 2.17397 -0.00007 0.00053 0.00013 0.00063 2.17460 A14 2.01885 -0.00015 -0.00042 -0.00127 -0.00171 2.01713 A15 2.09017 0.00022 -0.00013 0.00138 0.00123 2.09140 A16 2.12372 0.00020 -0.00026 0.00094 0.00066 2.12437 A17 2.12920 -0.00012 -0.00002 -0.00066 -0.00070 2.12850 A18 2.03026 -0.00008 0.00028 -0.00024 0.00003 2.03029 A19 2.18221 0.00021 0.00037 0.00126 0.00157 2.18378 A20 2.01447 -0.00037 -0.00004 -0.00207 -0.00218 2.01229 A21 2.08642 0.00017 -0.00033 0.00108 0.00069 2.08711 A22 2.12476 0.00025 -0.00032 0.00119 0.00084 2.12560 A23 2.12601 -0.00013 0.00002 -0.00064 -0.00066 2.12535 A24 2.03241 -0.00012 0.00030 -0.00049 -0.00022 2.03219 D1 1.12052 0.00028 0.01260 0.03331 0.04591 1.16643 D2 -3.11492 0.00022 0.01311 0.03207 0.04517 -3.06975 D3 -0.97371 0.00002 0.01256 0.02581 0.03837 -0.93534 D4 -0.92061 0.00018 0.01218 0.03238 0.04456 -0.87605 D5 1.12714 0.00012 0.01269 0.03114 0.04382 1.17095 D6 -3.01484 -0.00008 0.01213 0.02489 0.03702 -2.97782 D7 -3.04421 0.00032 0.01192 0.03181 0.04374 -3.00047 D8 -0.99646 0.00026 0.01242 0.03058 0.04300 -0.95346 D9 1.14475 0.00006 0.01187 0.02432 0.03620 1.18095 D10 2.12340 0.00012 -0.00595 -0.00880 -0.01475 2.10865 D11 -0.99634 -0.00006 -0.00391 -0.02160 -0.02550 -1.02184 D12 -2.05411 0.00028 -0.00719 -0.00948 -0.01667 -2.07078 D13 1.10934 0.00010 -0.00515 -0.02228 -0.02743 1.08191 D14 0.00797 -0.00026 -0.00597 -0.01272 -0.01869 -0.01072 D15 -3.11177 -0.00044 -0.00393 -0.02552 -0.02944 -3.14122 D16 -2.07244 0.00002 0.00381 0.02725 0.03107 -2.04137 D17 1.05469 0.00032 0.00120 0.04939 0.05058 1.10527 D18 2.12395 -0.00041 0.00398 0.01969 0.02368 2.14763 D19 -1.03212 -0.00010 0.00138 0.04183 0.04320 -0.98891 D20 0.05579 0.00012 0.00268 0.02295 0.02564 0.08143 D21 -3.10027 0.00043 0.00007 0.04509 0.04516 -3.05511 D22 -3.13058 -0.00012 0.00232 -0.00751 -0.00520 -3.13578 D23 0.00695 0.00019 0.00180 0.00375 0.00554 0.01249 D24 -0.01167 0.00006 0.00020 0.00575 0.00595 -0.00572 D25 3.12586 0.00037 -0.00032 0.01701 0.01669 -3.14064 D26 3.13402 0.00032 -0.00274 0.01743 0.01470 -3.13447 D27 -0.00346 -0.00011 -0.00205 0.00214 0.00010 -0.00336 D28 0.00745 0.00000 -0.00003 -0.00553 -0.00557 0.00187 D29 -3.13003 -0.00043 0.00065 -0.02081 -0.02017 3.13299 Item Value Threshold Converged? Maximum Force 0.002596 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.139668 0.001800 NO RMS Displacement 0.032181 0.001200 NO Predicted change in Energy=-8.908499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187625 0.815674 -0.124469 2 6 0 1.765595 -0.612778 0.069723 3 1 0 1.420220 1.149467 -1.132934 4 1 0 1.674679 1.496286 0.565364 5 1 0 2.850668 -0.551151 0.043826 6 1 0 1.476483 -0.983311 1.046166 7 6 0 -0.303688 0.848265 0.093434 8 6 0 -0.910915 1.587026 0.998181 9 1 0 -0.880364 0.203515 -0.545436 10 1 0 -1.977757 1.570316 1.117063 11 1 0 -0.368431 2.243780 1.653760 12 6 0 1.296929 -1.558068 -1.008539 13 6 0 0.557358 -2.628873 -0.808178 14 1 0 1.614072 -1.310023 -2.008004 15 1 0 0.259010 -3.269437 -1.616386 16 1 0 0.228153 -2.913421 0.174315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553137 0.000000 3 H 1.087437 2.161290 0.000000 4 H 1.084584 2.168427 1.751927 0.000000 5 H 2.159224 1.087130 2.514567 2.418047 0.000000 6 H 2.165681 1.083661 3.049653 2.533546 1.754945 7 C 1.507500 2.533207 2.136951 2.134615 3.451201 8 C 2.501839 3.586764 3.188621 2.623139 4.430813 9 H 2.197391 2.836521 2.555908 3.071380 3.851928 10 H 3.482891 4.458195 4.097054 3.694609 5.382021 11 H 2.760960 3.901688 3.487472 2.432623 4.556987 12 C 2.535386 1.508599 2.713194 3.456724 2.129662 13 C 3.567857 2.509021 3.889197 4.489093 3.209690 14 H 2.871958 2.196829 2.617711 3.808052 2.512978 15 H 4.447052 3.488639 4.594437 5.429205 4.106345 16 H 3.862125 2.769048 4.431364 4.657346 3.531987 6 7 8 9 10 6 H 0.000000 7 C 2.726055 0.000000 8 C 3.508363 1.316457 0.000000 9 H 3.081636 1.075367 2.073111 0.000000 10 H 4.296256 2.090857 1.073575 2.415848 0.000000 11 H 3.766564 2.094343 1.074895 3.043226 1.825247 12 C 2.141121 3.093018 4.335103 2.838704 5.002853 13 C 2.644098 3.693886 4.815866 3.187240 5.269398 14 H 3.074674 3.571001 4.879098 3.263757 5.564497 15 H 3.714538 4.493950 5.638255 3.808740 5.991501 16 H 2.458410 3.799958 4.714897 3.385578 5.085146 11 12 13 14 15 11 H 0.000000 12 C 4.931057 0.000000 13 C 5.537236 1.316713 0.000000 14 H 5.474335 1.077513 2.072581 0.000000 15 H 6.440738 2.091778 1.073561 2.414304 0.000000 16 H 5.398278 2.092465 1.074540 3.042067 1.826009 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 -0.702188 0.958855 -0.263344 2 6 0 0.659416 0.917580 0.482691 3 1 0 -0.533288 1.326569 -1.272690 4 1 0 -1.362284 1.661185 0.233978 5 1 0 1.009161 1.938152 0.616718 6 1 0 0.513285 0.484111 1.465071 7 6 0 -1.350339 -0.401150 -0.316669 8 6 0 -2.535574 -0.684339 0.181408 9 1 0 -0.772151 -1.172562 -0.793152 10 1 0 -2.951361 -1.672348 0.122040 11 1 0 -3.142570 0.060109 0.663852 12 6 0 1.695634 0.135363 -0.285593 13 6 0 2.271388 -0.972812 0.131764 14 1 0 1.965301 0.546396 -1.244430 15 1 0 3.009029 -1.483550 -0.457783 16 1 0 2.034856 -1.409045 1.084859 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9956897 1.9344243 1.6617227 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7140310244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692648654 A.U. after 11 cycles Convg = 0.2187D-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 0.000662505 0.000071211 0.000068235 2 6 -0.000166158 0.000343816 0.000352980 3 1 -0.000221896 0.000043489 0.000176967 4 1 -0.000143662 -0.000038272 -0.000075190 5 1 -0.000342555 -0.000244399 -0.000143354 6 1 0.000046336 -0.000038475 -0.000004948 7 6 -0.000806812 0.000470992 -0.000383704 8 6 0.000142684 0.000137048 -0.000339253 9 1 0.000233243 -0.000114409 0.000255604 10 1 0.000103896 -0.000014345 0.000182033 11 1 -0.000088343 -0.000181664 0.000130572 12 6 0.000900106 -0.001053420 -0.000454655 13 6 0.000530467 0.000105266 0.000114687 14 1 -0.000372391 0.000272602 0.000117955 15 1 -0.000294407 0.000169288 0.000108689 16 1 -0.000183014 0.000071271 -0.000106619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053420 RMS 0.000331531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000443043 RMS 0.000183557 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 4 5 DE= -7.16D-05 DEPred=-8.91D-05 R= 8.03D-01 SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.4000D+00 5.1080D-01 Trust test= 8.03D-01 RLast= 1.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00235 0.00242 0.00378 0.01423 0.01794 Eigenvalues --- 0.03068 0.03069 0.03150 0.03533 0.04233 Eigenvalues --- 0.04424 0.05523 0.05591 0.09078 0.09667 Eigenvalues --- 0.12784 0.12947 0.15675 0.15995 0.16000 Eigenvalues --- 0.16000 0.16008 0.16029 0.21293 0.21960 Eigenvalues --- 0.22050 0.23591 0.27592 0.28526 0.31084 Eigenvalues --- 0.31342 0.31347 0.31534 0.33043 0.33861 Eigenvalues --- 0.33868 0.33875 0.33875 0.34027 0.35587 Eigenvalues --- 0.60488 0.61463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.95082994D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82666 0.19613 -0.02280 Iteration 1 RMS(Cart)= 0.00286387 RMS(Int)= 0.00001664 Iteration 2 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93500 0.00039 -0.00086 0.00161 0.00076 2.93576 R2 2.05496 -0.00020 0.00064 -0.00167 -0.00103 2.05393 R3 2.04957 -0.00014 0.00068 -0.00145 -0.00077 2.04880 R4 2.84876 0.00039 -0.00025 0.00165 0.00140 2.85016 R5 2.05438 -0.00035 0.00062 -0.00195 -0.00132 2.05305 R6 2.04782 0.00000 0.00063 -0.00106 -0.00044 2.04739 R7 2.85084 0.00025 -0.00031 0.00126 0.00095 2.85179 R8 2.48774 -0.00012 0.00071 -0.00125 -0.00054 2.48720 R9 2.03215 -0.00021 0.00056 -0.00121 -0.00065 2.03150 R10 2.02876 -0.00008 0.00042 -0.00095 -0.00052 2.02824 R11 2.03126 -0.00008 0.00046 -0.00090 -0.00044 2.03081 R12 2.48823 -0.00029 0.00060 -0.00130 -0.00070 2.48753 R13 2.03621 -0.00016 0.00051 -0.00120 -0.00069 2.03552 R14 2.02874 -0.00010 0.00038 -0.00092 -0.00054 2.02820 R15 2.03059 -0.00006 0.00050 -0.00093 -0.00043 2.03016 A1 1.89512 0.00005 -0.00021 0.00102 0.00081 1.89593 A2 1.90765 -0.00004 -0.00079 0.00129 0.00050 1.90815 A3 1.94975 0.00033 0.00021 0.00029 0.00049 1.95024 A4 1.87671 0.00004 0.00037 -0.00058 -0.00021 1.87650 A5 1.91666 -0.00024 0.00015 -0.00170 -0.00155 1.91511 A6 1.91638 -0.00015 0.00027 -0.00033 -0.00006 1.91632 A7 1.89264 0.00003 -0.00068 0.00090 0.00023 1.89286 A8 1.90483 -0.00006 0.00010 0.00058 0.00068 1.90551 A9 1.95123 0.00040 -0.00011 0.00120 0.00108 1.95231 A10 1.88298 0.00004 0.00050 -0.00087 -0.00036 1.88261 A11 1.90558 -0.00034 -0.00063 -0.00094 -0.00156 1.90402 A12 1.92505 -0.00009 0.00082 -0.00092 -0.00011 1.92494 A13 2.17460 -0.00018 0.00004 -0.00094 -0.00090 2.17370 A14 2.01713 -0.00003 0.00018 -0.00039 -0.00021 2.01692 A15 2.09140 0.00021 -0.00025 0.00128 0.00103 2.09243 A16 2.12437 0.00012 -0.00019 0.00093 0.00074 2.12511 A17 2.12850 0.00002 0.00011 -0.00001 0.00010 2.12860 A18 2.03029 -0.00014 0.00008 -0.00089 -0.00082 2.02947 A19 2.18378 -0.00030 -0.00016 -0.00101 -0.00119 2.18259 A20 2.01229 0.00007 0.00037 -0.00032 0.00003 2.01232 A21 2.08711 0.00023 -0.00021 0.00137 0.00114 2.08824 A22 2.12560 0.00011 -0.00024 0.00094 0.00070 2.12630 A23 2.12535 0.00002 0.00012 -0.00001 0.00010 2.12545 A24 2.03219 -0.00012 0.00013 -0.00087 -0.00075 2.03143 D1 1.16643 -0.00002 -0.00433 0.00474 0.00041 1.16683 D2 -3.06975 0.00001 -0.00406 0.00454 0.00047 -3.06928 D3 -0.93534 0.00013 -0.00304 0.00457 0.00153 -0.93381 D4 -0.87605 -0.00008 -0.00422 0.00414 -0.00008 -0.87613 D5 1.17095 -0.00004 -0.00395 0.00394 -0.00001 1.17095 D6 -2.97782 0.00007 -0.00293 0.00397 0.00104 -2.97677 D7 -3.00047 -0.00008 -0.00415 0.00348 -0.00067 -3.00114 D8 -0.95346 -0.00004 -0.00388 0.00328 -0.00060 -0.95407 D9 1.18095 0.00007 -0.00286 0.00331 0.00045 1.18140 D10 2.10865 -0.00009 0.00085 -0.00245 -0.00160 2.10705 D11 -1.02184 0.00007 0.00330 0.00159 0.00489 -1.01696 D12 -2.07078 0.00003 0.00082 -0.00212 -0.00130 -2.07208 D13 1.08191 0.00019 0.00327 0.00192 0.00519 1.08710 D14 -0.01072 -0.00016 0.00152 -0.00405 -0.00252 -0.01324 D15 -3.14122 0.00000 0.00397 -0.00001 0.00397 -3.13725 D16 -2.04137 0.00010 -0.00429 0.00500 0.00070 -2.04066 D17 1.10527 -0.00022 -0.00842 -0.00471 -0.01313 1.09215 D18 2.14763 0.00003 -0.00296 0.00373 0.00077 2.14840 D19 -0.98891 -0.00028 -0.00709 -0.00597 -0.01306 -1.00197 D20 0.08143 0.00024 -0.00367 0.00591 0.00223 0.08366 D21 -3.05511 -0.00008 -0.00781 -0.00379 -0.01160 -3.06671 D22 -3.13578 0.00021 0.00157 0.00388 0.00545 -3.13032 D23 0.01249 -0.00010 -0.00044 -0.00041 -0.00085 0.01164 D24 -0.00572 0.00004 -0.00097 -0.00033 -0.00131 -0.00703 D25 -3.14064 -0.00027 -0.00299 -0.00462 -0.00761 3.13493 D26 -3.13447 -0.00044 -0.00334 -0.00920 -0.01254 3.13618 D27 -0.00336 0.00001 -0.00061 -0.00226 -0.00288 -0.00623 D28 0.00187 -0.00011 0.00096 0.00088 0.00184 0.00372 D29 3.13299 0.00034 0.00368 0.00782 0.01151 -3.13869 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000184 0.000300 YES Maximum Displacement 0.010122 0.001800 NO RMS Displacement 0.002867 0.001200 NO Predicted change in Energy=-1.421730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188353 0.815734 -0.124591 2 6 0 1.765924 -0.613164 0.070716 3 1 0 1.421181 1.149575 -1.132401 4 1 0 1.674326 1.496591 0.565120 5 1 0 2.850353 -0.552093 0.045965 6 1 0 1.476079 -0.983883 1.046615 7 6 0 -0.304049 0.849328 0.090815 8 6 0 -0.911066 1.587584 0.995695 9 1 0 -0.879264 0.201495 -0.545672 10 1 0 -1.977302 1.569110 1.117232 11 1 0 -0.368493 2.241962 1.653188 12 6 0 1.300083 -1.559833 -1.008264 13 6 0 0.560136 -2.629830 -0.807409 14 1 0 1.608718 -1.305511 -2.008422 15 1 0 0.253654 -3.265943 -1.615711 16 1 0 0.231004 -2.913856 0.175011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553538 0.000000 3 H 1.086894 2.161848 0.000000 4 H 1.084176 2.168845 1.751023 0.000000 5 H 2.159231 1.086429 2.515304 2.418608 0.000000 6 H 2.166363 1.083430 3.050044 2.534539 1.753959 7 C 1.508241 2.534575 2.136077 2.134919 3.451990 8 C 2.501671 3.586802 3.187479 2.622580 4.430403 9 H 2.197644 2.835599 2.556395 3.071149 3.850710 10 H 3.482969 4.457494 4.097138 3.693842 5.380833 11 H 2.760144 3.900217 3.486509 2.431579 4.555312 12 C 2.537060 1.509102 2.714953 3.457936 2.128445 13 C 3.568305 2.508380 3.889848 4.489165 3.207855 14 H 2.867961 2.197014 2.613433 3.805154 2.515910 15 H 4.444906 3.488300 4.592768 5.427344 4.107189 16 H 3.862139 2.767678 4.431402 4.656974 3.529245 6 7 8 9 10 6 H 0.000000 7 C 2.728198 0.000000 8 C 3.509059 1.316169 0.000000 9 H 3.080282 1.075024 2.073178 0.000000 10 H 4.295183 2.090788 1.073299 2.416880 0.000000 11 H 3.765163 2.093942 1.074660 3.042923 1.824348 12 C 2.141312 3.096008 4.337195 2.840038 5.004924 13 C 2.643009 3.695694 4.816866 3.186970 5.270098 14 H 3.074782 3.564941 4.872785 3.255881 5.558120 15 H 3.713502 4.489846 5.633182 3.801528 5.985306 16 H 2.456563 3.801963 4.716016 3.384892 5.085409 11 12 13 14 15 11 H 0.000000 12 C 4.931644 0.000000 13 C 5.536356 1.316342 0.000000 14 H 5.468209 1.077150 2.072625 0.000000 15 H 6.435043 2.091607 1.073277 2.415308 0.000000 16 H 5.396931 2.091996 1.074313 3.041751 1.825148 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 -0.702401 0.958939 -0.263387 2 6 0 0.659590 0.917311 0.482755 3 1 0 -0.534377 1.326069 -1.272507 4 1 0 -1.362494 1.660922 0.233539 5 1 0 1.009521 1.937058 0.616891 6 1 0 0.514192 0.483883 1.465009 7 6 0 -1.351279 -0.401488 -0.318023 8 6 0 -2.535746 -0.684009 0.181498 9 1 0 -0.771357 -1.173340 -0.790897 10 1 0 -2.951074 -1.672154 0.126342 11 1 0 -3.140815 0.060057 0.666420 12 6 0 1.697488 0.136309 -0.285483 13 6 0 2.272268 -0.971734 0.132401 14 1 0 1.958320 0.541251 -1.248935 15 1 0 3.002599 -1.488799 -0.460207 16 1 0 2.035961 -1.406912 1.085778 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9958290 1.9334832 1.6613475 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7065218139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692659981 A.U. after 9 cycles Convg = 0.2437D-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 0.000012994 -0.000259530 -0.000087685 2 6 -0.000048694 0.000104208 0.000013971 3 1 0.000041177 0.000053142 -0.000186510 4 1 -0.000013699 0.000053592 0.000144303 5 1 0.000186724 -0.000004055 -0.000032193 6 1 -0.000058945 -0.000053483 0.000124589 7 6 -0.000007276 -0.000064614 0.000008646 8 6 0.000019091 -0.000011690 0.000089296 9 1 0.000030150 -0.000009841 -0.000071678 10 1 -0.000139971 0.000058516 0.000018943 11 1 0.000029583 0.000099132 0.000054777 12 6 -0.000096709 0.000227220 -0.000105206 13 6 -0.000125150 0.000061498 0.000044165 14 1 0.000130438 -0.000011889 -0.000059265 15 1 0.000007642 -0.000140106 -0.000065238 16 1 0.000032647 -0.000102101 0.000109084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259530 RMS 0.000094323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000236053 RMS 0.000077657 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 4 5 6 DE= -1.13D-05 DEPred=-1.42D-05 R= 7.97D-01 SS= 1.41D+00 RLast= 3.13D-02 DXNew= 2.4000D+00 9.3979D-02 Trust test= 7.97D-01 RLast= 3.13D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00243 0.00376 0.01426 0.01925 Eigenvalues --- 0.03065 0.03069 0.03150 0.03979 0.04281 Eigenvalues --- 0.04605 0.05519 0.05591 0.09085 0.09378 Eigenvalues --- 0.12812 0.12948 0.15140 0.15985 0.16000 Eigenvalues --- 0.16000 0.16008 0.16027 0.20659 0.22004 Eigenvalues --- 0.22070 0.23616 0.27378 0.28515 0.31330 Eigenvalues --- 0.31345 0.31432 0.32152 0.32918 0.33851 Eigenvalues --- 0.33874 0.33875 0.33876 0.34551 0.35892 Eigenvalues --- 0.60485 0.63366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.76834880D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80515 0.16415 0.02884 0.00186 Iteration 1 RMS(Cart)= 0.00371187 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93576 -0.00006 -0.00033 0.00008 -0.00025 2.93551 R2 2.05393 0.00020 0.00028 0.00027 0.00055 2.05448 R3 2.04880 0.00012 0.00024 0.00013 0.00037 2.04917 R4 2.85016 0.00008 -0.00027 0.00071 0.00045 2.85061 R5 2.05305 0.00019 0.00034 0.00016 0.00049 2.05355 R6 2.04739 0.00015 0.00016 0.00030 0.00047 2.04785 R7 2.85179 0.00005 -0.00021 0.00050 0.00030 2.85208 R8 2.48720 0.00024 0.00020 0.00013 0.00033 2.48753 R9 2.03150 0.00003 0.00019 -0.00010 0.00009 2.03159 R10 2.02824 0.00014 0.00015 0.00022 0.00037 2.02862 R11 2.03081 0.00011 0.00014 0.00016 0.00030 2.03111 R12 2.48753 0.00021 0.00021 0.00005 0.00027 2.48779 R13 2.03552 0.00009 0.00020 0.00003 0.00023 2.03575 R14 2.02820 0.00013 0.00015 0.00020 0.00035 2.02855 R15 2.03016 0.00012 0.00015 0.00018 0.00032 2.03048 A1 1.89593 -0.00004 -0.00016 0.00047 0.00031 1.89624 A2 1.90815 -0.00004 -0.00026 -0.00014 -0.00040 1.90775 A3 1.95024 0.00014 0.00004 0.00067 0.00071 1.95095 A4 1.87650 0.00005 0.00007 0.00018 0.00025 1.87675 A5 1.91511 -0.00002 0.00030 -0.00020 0.00010 1.91521 A6 1.91632 -0.00010 0.00000 -0.00098 -0.00098 1.91534 A7 1.89286 0.00001 -0.00018 0.00014 -0.00004 1.89282 A8 1.90551 0.00001 -0.00009 0.00033 0.00025 1.90576 A9 1.95231 -0.00001 -0.00012 0.00030 0.00018 1.95249 A10 1.88261 0.00001 0.00012 -0.00002 0.00011 1.88272 A11 1.90402 -0.00002 0.00015 -0.00068 -0.00053 1.90349 A12 1.92494 0.00000 0.00012 -0.00008 0.00004 1.92498 A13 2.17370 -0.00002 0.00014 -0.00033 -0.00019 2.17352 A14 2.01692 -0.00005 0.00010 -0.00038 -0.00027 2.01665 A15 2.09243 0.00007 -0.00024 0.00071 0.00048 2.09291 A16 2.12511 0.00004 -0.00016 0.00044 0.00029 2.12540 A17 2.12860 0.00001 0.00000 0.00006 0.00006 2.12867 A18 2.02947 -0.00005 0.00015 -0.00050 -0.00035 2.02912 A19 2.18259 -0.00008 0.00018 -0.00065 -0.00047 2.18211 A20 2.01232 0.00001 0.00006 -0.00006 0.00001 2.01233 A21 2.08824 0.00007 -0.00024 0.00072 0.00048 2.08873 A22 2.12630 0.00003 -0.00015 0.00040 0.00025 2.12654 A23 2.12545 0.00001 0.00000 0.00006 0.00006 2.12552 A24 2.03143 -0.00004 0.00015 -0.00046 -0.00031 2.03112 D1 1.16683 -0.00002 -0.00178 0.00078 -0.00101 1.16583 D2 -3.06928 0.00000 -0.00179 0.00102 -0.00076 -3.07004 D3 -0.93381 0.00000 -0.00177 0.00135 -0.00042 -0.93423 D4 -0.87613 -0.00004 -0.00164 0.00038 -0.00126 -0.87739 D5 1.17095 -0.00002 -0.00164 0.00062 -0.00102 1.16993 D6 -2.97677 -0.00001 -0.00163 0.00095 -0.00068 -2.97745 D7 -3.00114 0.00002 -0.00149 0.00127 -0.00022 -3.00136 D8 -0.95407 0.00004 -0.00149 0.00152 0.00002 -0.95405 D9 1.18140 0.00004 -0.00148 0.00184 0.00036 1.18176 D10 2.10705 0.00000 0.00090 -0.00034 0.00057 2.10762 D11 -1.01696 -0.00003 -0.00008 -0.00048 -0.00056 -1.01751 D12 -2.07208 0.00003 0.00093 0.00055 0.00149 -2.07059 D13 1.08710 0.00000 -0.00005 0.00041 0.00036 1.08746 D14 -0.01324 0.00002 0.00121 0.00007 0.00127 -0.01197 D15 -3.13725 -0.00001 0.00022 -0.00008 0.00015 -3.13710 D16 -2.04066 -0.00005 -0.00118 -0.00500 -0.00618 -2.04684 D17 1.09215 0.00003 0.00098 -0.00398 -0.00300 1.08914 D18 2.14840 -0.00005 -0.00097 -0.00491 -0.00588 2.14252 D19 -1.00197 0.00003 0.00119 -0.00389 -0.00271 -1.00468 D20 0.08366 -0.00005 -0.00128 -0.00443 -0.00571 0.07795 D21 -3.06671 0.00003 0.00087 -0.00341 -0.00254 -3.06925 D22 -3.13032 -0.00005 -0.00096 -0.00045 -0.00141 -3.13173 D23 0.01164 0.00001 -0.00005 -0.00030 -0.00035 0.01129 D24 -0.00703 -0.00002 0.00007 -0.00031 -0.00025 -0.00727 D25 3.13493 0.00005 0.00098 -0.00016 0.00082 3.13575 D26 3.13618 0.00011 0.00206 0.00078 0.00284 3.13902 D27 -0.00623 -0.00004 0.00061 -0.00062 -0.00002 -0.00625 D28 0.00372 0.00002 -0.00019 -0.00027 -0.00046 0.00326 D29 -3.13869 -0.00012 -0.00164 -0.00168 -0.00332 3.14118 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.013555 0.001800 NO RMS Displacement 0.003712 0.001200 NO Predicted change in Energy=-1.370108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187710 0.815483 -0.123968 2 6 0 1.764059 -0.613868 0.070564 3 1 0 1.421524 1.150416 -1.131500 4 1 0 1.673729 1.495142 0.567199 5 1 0 2.848795 -0.553625 0.045736 6 1 0 1.473849 -0.985241 1.046381 7 6 0 -0.304929 0.851211 0.091113 8 6 0 -0.910980 1.590587 0.995979 9 1 0 -0.880773 0.204818 -0.546350 10 1 0 -1.977540 1.574924 1.116808 11 1 0 -0.367413 2.244077 1.653795 12 6 0 1.298075 -1.559709 -1.009298 13 6 0 0.562744 -2.632968 -0.807973 14 1 0 1.604969 -1.303408 -2.009620 15 1 0 0.257641 -3.270210 -1.616152 16 1 0 0.238177 -2.920364 0.175173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553404 0.000000 3 H 1.087184 2.162171 0.000000 4 H 1.084372 2.168578 1.751577 0.000000 5 H 2.159273 1.086691 2.515301 2.418709 0.000000 6 H 2.166610 1.083678 3.050726 2.534140 1.754439 7 C 1.508478 2.535268 2.136573 2.134570 3.452766 8 C 2.501913 3.587735 3.187553 2.621770 4.431310 9 H 2.197712 2.836541 2.556780 3.070897 3.851685 10 H 3.483545 4.459260 4.097406 3.693264 5.382511 11 H 2.760386 3.900980 3.486296 2.430608 4.555984 12 C 2.537228 1.509258 2.715685 3.458117 2.128387 13 C 3.570751 2.508337 3.893092 4.490733 3.206012 14 H 2.866965 2.197257 2.612661 3.804814 2.516697 15 H 4.447980 3.488618 4.596894 5.429632 4.105579 16 H 3.866219 2.767523 4.436096 4.659526 3.526121 6 7 8 9 10 6 H 0.000000 7 C 2.729312 0.000000 8 C 3.510675 1.316343 0.000000 9 H 3.081765 1.075072 2.073656 0.000000 10 H 4.297847 2.091277 1.073497 2.417888 0.000000 11 H 3.766656 2.094268 1.074819 3.043478 1.824454 12 C 2.141665 3.097266 4.338827 2.841699 5.007584 13 C 2.642678 3.701448 4.823331 3.194561 5.278653 14 H 3.075315 3.564150 4.872251 3.254968 5.558211 15 H 3.713398 4.496370 5.640589 3.810024 5.995033 16 H 2.455726 3.811404 4.726834 3.396970 5.099381 11 12 13 14 15 11 H 0.000000 12 C 4.933022 0.000000 13 C 5.541757 1.316483 0.000000 14 H 5.467682 1.077273 2.073141 0.000000 15 H 6.441320 2.092029 1.073460 2.416281 0.000000 16 H 5.405970 2.092304 1.074485 3.042365 1.825272 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 -0.702986 0.958104 -0.262653 2 6 0 0.659485 0.915935 0.482302 3 1 0 -0.536119 1.326453 -1.271833 4 1 0 -1.362728 1.659421 0.236104 5 1 0 1.009853 1.935817 0.616390 6 1 0 0.515044 0.482032 1.464760 7 6 0 -1.353071 -0.401987 -0.317878 8 6 0 -2.537861 -0.683610 0.181840 9 1 0 -0.774056 -1.173654 -0.792273 10 1 0 -2.955033 -1.671119 0.125361 11 1 0 -3.142108 0.060829 0.667568 12 6 0 1.697054 0.135468 -0.287231 13 6 0 2.276753 -0.969309 0.132942 14 1 0 1.955139 0.539539 -1.251926 15 1 0 3.008551 -1.485343 -0.459087 16 1 0 2.045210 -1.401578 1.089001 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0085813 1.9294724 1.6593154 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6514802022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692661139 A.U. after 9 cycles Convg = 0.6034D-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 0.000030993 -0.000026486 0.000056839 2 6 -0.000019358 0.000049342 -0.000019592 3 1 -0.000010198 -0.000019045 0.000012061 4 1 -0.000006471 0.000005484 -0.000006261 5 1 0.000016745 0.000006517 0.000000614 6 1 -0.000008311 0.000010831 -0.000044013 7 6 0.000014134 0.000000781 0.000016831 8 6 0.000012479 -0.000024251 -0.000023485 9 1 -0.000011115 -0.000002146 -0.000001700 10 1 0.000010998 -0.000004090 -0.000001343 11 1 -0.000000176 -0.000001526 -0.000015795 12 6 -0.000025727 -0.000005749 0.000033596 13 6 0.000026881 -0.000017263 -0.000009772 14 1 -0.000014413 0.000002489 0.000011520 15 1 -0.000000194 0.000001961 0.000006664 16 1 -0.000016266 0.000023150 -0.000016163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056839 RMS 0.000019340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085316 RMS 0.000018885 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.16D-06 DEPred=-1.37D-06 R= 8.45D-01 SS= 1.41D+00 RLast= 1.29D-02 DXNew= 2.4000D+00 3.8558D-02 Trust test= 8.45D-01 RLast= 1.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00261 0.00377 0.01428 0.01917 Eigenvalues --- 0.03068 0.03126 0.03156 0.04009 0.04464 Eigenvalues --- 0.04740 0.05519 0.05593 0.09079 0.09305 Eigenvalues --- 0.12807 0.12896 0.15061 0.15981 0.16000 Eigenvalues --- 0.16001 0.16009 0.16061 0.20797 0.22011 Eigenvalues --- 0.22292 0.23687 0.27502 0.28534 0.31344 Eigenvalues --- 0.31352 0.31381 0.32014 0.33252 0.33845 Eigenvalues --- 0.33873 0.33875 0.33876 0.35614 0.35860 Eigenvalues --- 0.60511 0.64067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.27141373D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78767 0.16987 0.03694 0.00343 0.00210 Iteration 1 RMS(Cart)= 0.00100679 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93551 -0.00009 -0.00002 -0.00016 -0.00019 2.93532 R2 2.05448 -0.00002 -0.00007 0.00004 -0.00003 2.05445 R3 2.04917 0.00000 -0.00004 0.00004 0.00000 2.04916 R4 2.85061 -0.00003 -0.00014 0.00004 -0.00009 2.85052 R5 2.05355 0.00002 -0.00004 0.00010 0.00006 2.05361 R6 2.04785 -0.00004 -0.00008 -0.00002 -0.00009 2.04776 R7 2.85208 -0.00001 -0.00010 0.00005 -0.00004 2.85204 R8 2.48753 -0.00006 -0.00004 -0.00002 -0.00006 2.48747 R9 2.03159 0.00001 0.00001 0.00000 0.00001 2.03160 R10 2.02862 -0.00001 -0.00006 0.00004 -0.00001 2.02860 R11 2.03111 -0.00001 -0.00004 0.00002 -0.00002 2.03109 R12 2.48779 -0.00002 -0.00002 0.00001 -0.00001 2.48778 R13 2.03575 -0.00001 -0.00002 -0.00001 -0.00003 2.03572 R14 2.02855 -0.00001 -0.00005 0.00005 0.00000 2.02854 R15 2.03048 -0.00002 -0.00005 0.00002 -0.00003 2.03045 A1 1.89624 0.00000 -0.00009 -0.00004 -0.00013 1.89611 A2 1.90775 0.00003 0.00003 0.00021 0.00023 1.90798 A3 1.95095 -0.00005 -0.00012 -0.00001 -0.00013 1.95083 A4 1.87675 0.00000 -0.00005 0.00013 0.00008 1.87683 A5 1.91521 0.00001 0.00003 -0.00013 -0.00009 1.91512 A6 1.91534 0.00002 0.00019 -0.00015 0.00005 1.91539 A7 1.89282 0.00001 -0.00003 0.00016 0.00013 1.89295 A8 1.90576 0.00000 -0.00006 -0.00006 -0.00013 1.90563 A9 1.95249 -0.00001 -0.00003 0.00001 -0.00002 1.95247 A10 1.88272 0.00000 -0.00001 0.00011 0.00010 1.88282 A11 1.90349 0.00001 0.00014 -0.00003 0.00011 1.90360 A12 1.92498 -0.00001 0.00000 -0.00018 -0.00018 1.92480 A13 2.17352 -0.00001 0.00006 -0.00007 -0.00001 2.17350 A14 2.01665 0.00001 0.00009 -0.00005 0.00004 2.01669 A15 2.09291 0.00000 -0.00015 0.00012 -0.00003 2.09288 A16 2.12540 0.00000 -0.00009 0.00010 0.00001 2.12541 A17 2.12867 -0.00001 -0.00001 -0.00003 -0.00004 2.12862 A18 2.02912 0.00001 0.00010 -0.00007 0.00003 2.02915 A19 2.18211 0.00002 0.00013 -0.00007 0.00007 2.18218 A20 2.01233 -0.00001 0.00001 -0.00004 -0.00003 2.01230 A21 2.08873 -0.00001 -0.00015 0.00010 -0.00004 2.08869 A22 2.12654 0.00001 -0.00008 0.00012 0.00004 2.12658 A23 2.12552 -0.00001 -0.00001 -0.00003 -0.00004 2.12547 A24 2.03112 0.00000 0.00009 -0.00009 0.00001 2.03113 D1 1.16583 0.00001 -0.00039 0.00034 -0.00006 1.16577 D2 -3.07004 0.00002 -0.00045 0.00052 0.00007 -3.06997 D3 -0.93423 0.00000 -0.00052 0.00025 -0.00027 -0.93450 D4 -0.87739 0.00000 -0.00030 0.00009 -0.00020 -0.87759 D5 1.16993 0.00001 -0.00036 0.00028 -0.00008 1.16985 D6 -2.97745 -0.00002 -0.00043 0.00001 -0.00041 -2.97786 D7 -3.00136 -0.00001 -0.00048 0.00014 -0.00034 -3.00170 D8 -0.95405 0.00000 -0.00054 0.00033 -0.00022 -0.95426 D9 1.18176 -0.00002 -0.00061 0.00006 -0.00055 1.18121 D10 2.10762 0.00002 0.00019 0.00129 0.00147 2.10909 D11 -1.01751 0.00002 0.00016 0.00128 0.00143 -1.01608 D12 -2.07059 -0.00001 0.00002 0.00114 0.00116 -2.06943 D13 1.08746 -0.00001 -0.00001 0.00113 0.00112 1.08858 D14 -0.01197 0.00000 0.00010 0.00113 0.00123 -0.01074 D15 -3.13710 0.00000 0.00007 0.00112 0.00119 -3.13591 D16 -2.04684 0.00002 0.00101 0.00034 0.00135 -2.04550 D17 1.08914 0.00001 0.00088 0.00036 0.00125 1.09039 D18 2.14252 0.00001 0.00098 0.00014 0.00112 2.14365 D19 -1.00468 0.00000 0.00085 0.00017 0.00103 -1.00365 D20 0.07795 0.00000 0.00091 0.00014 0.00104 0.07899 D21 -3.06925 -0.00001 0.00078 0.00016 0.00095 -3.06830 D22 -3.13173 0.00000 0.00004 0.00001 0.00004 -3.13169 D23 0.01129 0.00001 0.00003 0.00020 0.00023 0.01152 D24 -0.00727 0.00000 0.00007 0.00001 0.00008 -0.00719 D25 3.13575 0.00001 0.00007 0.00020 0.00027 3.13602 D26 3.13902 0.00000 -0.00008 0.00004 -0.00004 3.13898 D27 -0.00625 0.00002 0.00018 0.00028 0.00046 -0.00580 D28 0.00326 0.00000 0.00005 0.00001 0.00006 0.00332 D29 3.14118 0.00003 0.00031 0.00025 0.00056 -3.14145 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003546 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-9.135499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187891 0.815350 -0.123583 2 6 0 1.764646 -0.613801 0.070426 3 1 0 1.421396 1.150465 -1.131111 4 1 0 1.673671 1.495134 0.567628 5 1 0 2.849398 -0.553405 0.045272 6 1 0 1.474699 -0.985386 1.046185 7 6 0 -0.304704 0.850357 0.091566 8 6 0 -0.911130 1.590318 0.995657 9 1 0 -0.880226 0.202941 -0.545156 10 1 0 -1.977660 1.574092 1.116625 11 1 0 -0.367906 2.245002 1.652551 12 6 0 1.298310 -1.559556 -1.009328 13 6 0 0.562129 -2.632235 -0.808050 14 1 0 1.605638 -1.303662 -2.009605 15 1 0 0.256795 -3.269418 -1.616186 16 1 0 0.236690 -2.918930 0.174995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553306 0.000000 3 H 1.087171 2.161978 0.000000 4 H 1.084371 2.168662 1.751615 0.000000 5 H 2.159307 1.086723 2.515201 2.419029 0.000000 6 H 2.166395 1.083628 3.050462 2.534084 1.754489 7 C 1.508428 2.535038 2.136452 2.134559 3.452688 8 C 2.501832 3.588032 3.187051 2.621730 4.431744 9 H 2.197698 2.835729 2.557070 3.070902 3.851073 10 H 3.483464 4.459401 4.096994 3.693217 5.382799 11 H 2.760265 3.901750 3.485454 2.430514 4.556915 12 C 2.537108 1.509234 2.715547 3.458152 2.128472 13 C 3.570143 2.508354 3.892496 4.490344 3.206445 14 H 2.867369 2.197207 2.613127 3.805261 2.516415 15 H 4.447486 3.488635 4.596407 5.429321 4.105942 16 H 3.865072 2.767526 4.435021 4.658651 3.526865 6 7 8 9 10 6 H 0.000000 7 C 2.729016 0.000000 8 C 3.511266 1.316312 0.000000 9 H 3.080611 1.075075 2.073614 0.000000 10 H 4.298217 2.091248 1.073490 2.417837 0.000000 11 H 3.768061 2.094208 1.074809 3.043420 1.824458 12 C 2.141475 3.096660 4.338583 2.840400 5.007135 13 C 2.642553 3.699886 4.822221 3.191822 5.277129 14 H 3.075109 3.564284 4.872458 3.254840 5.558309 15 H 3.713262 4.494913 5.639398 3.807519 5.993382 16 H 2.455653 3.808883 4.724859 3.392963 5.096789 11 12 13 14 15 11 H 0.000000 12 C 4.933208 0.000000 13 C 5.541387 1.316479 0.000000 14 H 5.468023 1.077259 2.073101 0.000000 15 H 6.440786 2.092046 1.073459 2.416268 0.000000 16 H 5.405081 2.092260 1.074468 3.042299 1.825260 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 -0.702854 0.958201 -0.262525 2 6 0 0.659700 0.916492 0.482100 3 1 0 -0.536109 1.326131 -1.271863 4 1 0 -1.362785 1.659511 0.235990 5 1 0 1.010154 1.936445 0.615682 6 1 0 0.515405 0.482949 1.464682 7 6 0 -1.352467 -0.402079 -0.317256 8 6 0 -2.537695 -0.683580 0.181413 9 1 0 -0.772761 -1.174022 -0.790366 10 1 0 -2.954521 -1.671254 0.125394 11 1 0 -3.142725 0.061193 0.665629 12 6 0 1.697029 0.135480 -0.287159 13 6 0 2.275779 -0.969827 0.132912 14 1 0 1.955750 0.539577 -1.251656 15 1 0 3.007436 -1.486240 -0.458958 16 1 0 2.043207 -1.402412 1.088560 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068917 1.9303147 1.6596381 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6640339846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692661221 A.U. after 8 cycles Convg = 0.4998D-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 0.000019744 -0.000010135 -0.000004854 2 6 -0.000004792 0.000022109 0.000011584 3 1 -0.000001206 0.000003020 0.000002826 4 1 0.000001254 -0.000004798 -0.000007954 5 1 -0.000013247 -0.000000791 0.000001479 6 1 0.000004456 -0.000002910 0.000000920 7 6 -0.000007825 -0.000005032 0.000009764 8 6 -0.000004251 0.000005539 -0.000007922 9 1 -0.000000776 -0.000001082 0.000000331 10 1 0.000005760 0.000000424 -0.000001246 11 1 -0.000000844 -0.000005565 0.000003073 12 6 0.000001405 -0.000005799 -0.000006065 13 6 -0.000003028 0.000004677 -0.000005971 14 1 -0.000002375 -0.000002364 -0.000000057 15 1 0.000002617 0.000003810 0.000004538 16 1 0.000003108 -0.000001101 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022109 RMS 0.000006536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019875 RMS 0.000004306 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.24D-08 DEPred=-9.14D-08 R= 9.02D-01 Trust test= 9.02D-01 RLast= 4.37D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00268 0.00383 0.01424 0.01921 Eigenvalues --- 0.03068 0.03139 0.03282 0.04012 0.04615 Eigenvalues --- 0.04870 0.05520 0.05719 0.09060 0.09203 Eigenvalues --- 0.12816 0.13013 0.14924 0.15966 0.15999 Eigenvalues --- 0.16001 0.16005 0.16090 0.20643 0.22021 Eigenvalues --- 0.22355 0.23647 0.27689 0.28554 0.31100 Eigenvalues --- 0.31356 0.31816 0.32212 0.32362 0.33846 Eigenvalues --- 0.33874 0.33875 0.33992 0.34408 0.35766 Eigenvalues --- 0.60616 0.63768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.66883656D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88492 0.09312 0.01985 0.00196 0.00016 Iteration 1 RMS(Cart)= 0.00009099 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93532 -0.00002 0.00002 -0.00009 -0.00006 2.93526 R2 2.05445 0.00000 -0.00001 0.00000 0.00000 2.05445 R3 2.04916 -0.00001 -0.00001 -0.00001 -0.00002 2.04914 R4 2.85052 0.00001 0.00000 0.00002 0.00002 2.85054 R5 2.05361 -0.00001 -0.00001 -0.00002 -0.00003 2.05358 R6 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R7 2.85204 0.00001 0.00000 0.00002 0.00002 2.85206 R8 2.48747 0.00000 0.00000 -0.00001 -0.00001 2.48746 R9 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R10 2.02860 -0.00001 -0.00001 -0.00001 -0.00001 2.02859 R11 2.03109 0.00000 0.00000 0.00000 -0.00001 2.03109 R12 2.48778 -0.00001 0.00000 -0.00001 -0.00001 2.48777 R13 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R14 2.02854 -0.00001 -0.00001 -0.00001 -0.00002 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 1.89611 0.00001 0.00001 0.00002 0.00002 1.89614 A2 1.90798 0.00000 -0.00002 0.00002 0.00000 1.90798 A3 1.95083 -0.00001 0.00000 -0.00003 -0.00003 1.95079 A4 1.87683 0.00000 -0.00001 -0.00001 -0.00002 1.87681 A5 1.91512 0.00000 0.00001 -0.00002 -0.00001 1.91511 A6 1.91539 0.00001 0.00002 0.00002 0.00003 1.91542 A7 1.89295 0.00000 -0.00002 0.00000 -0.00001 1.89294 A8 1.90563 0.00001 0.00001 0.00004 0.00005 1.90569 A9 1.95247 -0.00001 0.00000 -0.00002 -0.00003 1.95244 A10 1.88282 0.00000 -0.00001 -0.00001 -0.00002 1.88280 A11 1.90360 0.00000 0.00000 -0.00001 -0.00001 1.90359 A12 1.92480 0.00000 0.00002 -0.00001 0.00002 1.92482 A13 2.17350 0.00000 0.00001 0.00000 0.00001 2.17351 A14 2.01669 0.00000 0.00000 -0.00001 0.00000 2.01668 A15 2.09288 0.00000 -0.00001 0.00000 -0.00001 2.09287 A16 2.12541 0.00000 -0.00001 0.00001 0.00000 2.12541 A17 2.12862 0.00000 0.00000 0.00000 0.00000 2.12863 A18 2.02915 0.00000 0.00001 -0.00001 0.00000 2.02915 A19 2.18218 0.00000 0.00000 -0.00001 0.00000 2.18218 A20 2.01230 0.00000 0.00000 0.00001 0.00002 2.01232 A21 2.08869 0.00000 -0.00001 -0.00001 -0.00001 2.08867 A22 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A23 2.12547 0.00000 0.00000 -0.00001 0.00000 2.12547 A24 2.03113 0.00000 0.00001 -0.00001 0.00000 2.03113 D1 1.16577 0.00000 0.00002 0.00007 0.00009 1.16586 D2 -3.06997 0.00000 0.00000 0.00009 0.00009 -3.06988 D3 -0.93450 0.00000 0.00003 0.00010 0.00013 -0.93437 D4 -0.87759 0.00000 0.00004 0.00005 0.00010 -0.87750 D5 1.16985 0.00000 0.00002 0.00007 0.00010 1.16995 D6 -2.97786 0.00000 0.00005 0.00008 0.00014 -2.97773 D7 -3.00170 0.00000 0.00004 0.00004 0.00008 -3.00163 D8 -0.95426 0.00000 0.00002 0.00006 0.00008 -0.95419 D9 1.18121 0.00000 0.00005 0.00007 0.00012 1.18133 D10 2.10909 0.00000 -0.00018 0.00022 0.00005 2.10914 D11 -1.01608 0.00000 -0.00016 0.00011 -0.00005 -1.01613 D12 -2.06943 0.00000 -0.00016 0.00022 0.00005 -2.06938 D13 1.08858 0.00000 -0.00014 0.00010 -0.00004 1.08854 D14 -0.01074 0.00000 -0.00016 0.00020 0.00004 -0.01070 D15 -3.13591 0.00000 -0.00014 0.00009 -0.00005 -3.13596 D16 -2.04550 0.00000 -0.00003 -0.00011 -0.00014 -2.04563 D17 1.09039 0.00000 -0.00006 -0.00013 -0.00019 1.09020 D18 2.14365 0.00000 -0.00001 -0.00009 -0.00010 2.14355 D19 -1.00365 0.00000 -0.00004 -0.00011 -0.00015 -1.00380 D20 0.07899 0.00000 0.00000 -0.00007 -0.00008 0.07892 D21 -3.06830 0.00000 -0.00004 -0.00009 -0.00013 -3.06843 D22 -3.13169 0.00000 0.00002 -0.00007 -0.00006 -3.13175 D23 0.01152 -0.00001 -0.00002 -0.00016 -0.00018 0.01134 D24 -0.00719 0.00000 0.00000 0.00004 0.00004 -0.00715 D25 3.13602 0.00000 -0.00004 -0.00005 -0.00008 3.13594 D26 3.13898 0.00000 -0.00003 0.00002 -0.00001 3.13896 D27 -0.00580 0.00000 -0.00005 -0.00005 -0.00009 -0.00589 D28 0.00332 0.00000 0.00000 0.00004 0.00004 0.00336 D29 -3.14145 0.00000 -0.00001 -0.00003 -0.00004 -3.14149 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-3.757176D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0844 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5084 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3163 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0751 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0773 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6392 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3192 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.7741 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.5345 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7281 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.7438 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.458 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.1848 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.8681 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.8776 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.0683 -DE/DX = 0.0 ! ! A12 A(6,2,12) 110.283 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.5326 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5477 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.913 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.7769 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.9612 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2618 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.0297 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.2964 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6731 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8443 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7805 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3749 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 66.7938 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -175.8965 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -53.5428 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -50.2824 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 67.0273 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -170.619 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -171.9849 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -54.6753 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 67.6785 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 120.8421 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -58.2171 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -118.5696 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 62.3713 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -0.6154 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -179.6745 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -117.1982 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 62.4748 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 122.822 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -57.5049 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 4.526 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -175.8009 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.4328 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.66 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.4121 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.6807 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.8502 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.332 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1904 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187891 0.815350 -0.123583 2 6 0 1.764646 -0.613801 0.070426 3 1 0 1.421396 1.150465 -1.131111 4 1 0 1.673671 1.495134 0.567628 5 1 0 2.849398 -0.553405 0.045272 6 1 0 1.474699 -0.985386 1.046185 7 6 0 -0.304704 0.850357 0.091566 8 6 0 -0.911130 1.590318 0.995657 9 1 0 -0.880226 0.202941 -0.545156 10 1 0 -1.977660 1.574092 1.116625 11 1 0 -0.367906 2.245002 1.652551 12 6 0 1.298310 -1.559556 -1.009328 13 6 0 0.562129 -2.632235 -0.808050 14 1 0 1.605638 -1.303662 -2.009605 15 1 0 0.256795 -3.269418 -1.616186 16 1 0 0.236690 -2.918930 0.174995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553306 0.000000 3 H 1.087171 2.161978 0.000000 4 H 1.084371 2.168662 1.751615 0.000000 5 H 2.159307 1.086723 2.515201 2.419029 0.000000 6 H 2.166395 1.083628 3.050462 2.534084 1.754489 7 C 1.508428 2.535038 2.136452 2.134559 3.452688 8 C 2.501832 3.588032 3.187051 2.621730 4.431744 9 H 2.197698 2.835729 2.557070 3.070902 3.851073 10 H 3.483464 4.459401 4.096994 3.693217 5.382799 11 H 2.760265 3.901750 3.485454 2.430514 4.556915 12 C 2.537108 1.509234 2.715547 3.458152 2.128472 13 C 3.570143 2.508354 3.892496 4.490344 3.206445 14 H 2.867369 2.197207 2.613127 3.805261 2.516415 15 H 4.447486 3.488635 4.596407 5.429321 4.105942 16 H 3.865072 2.767526 4.435021 4.658651 3.526865 6 7 8 9 10 6 H 0.000000 7 C 2.729016 0.000000 8 C 3.511266 1.316312 0.000000 9 H 3.080611 1.075075 2.073614 0.000000 10 H 4.298217 2.091248 1.073490 2.417837 0.000000 11 H 3.768061 2.094208 1.074809 3.043420 1.824458 12 C 2.141475 3.096660 4.338583 2.840400 5.007135 13 C 2.642553 3.699886 4.822221 3.191822 5.277129 14 H 3.075109 3.564284 4.872458 3.254840 5.558309 15 H 3.713262 4.494913 5.639398 3.807519 5.993382 16 H 2.455653 3.808883 4.724859 3.392963 5.096789 11 12 13 14 15 11 H 0.000000 12 C 4.933208 0.000000 13 C 5.541387 1.316479 0.000000 14 H 5.468023 1.077259 2.073101 0.000000 15 H 6.440786 2.092046 1.073459 2.416268 0.000000 16 H 5.405081 2.092260 1.074468 3.042299 1.825260 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 -0.702854 0.958201 -0.262525 2 6 0 0.659700 0.916492 0.482100 3 1 0 -0.536109 1.326131 -1.271863 4 1 0 -1.362785 1.659511 0.235990 5 1 0 1.010154 1.936445 0.615682 6 1 0 0.515405 0.482949 1.464682 7 6 0 -1.352467 -0.402079 -0.317256 8 6 0 -2.537695 -0.683580 0.181413 9 1 0 -0.772761 -1.174022 -0.790366 10 1 0 -2.954521 -1.671254 0.125394 11 1 0 -3.142725 0.061193 0.665629 12 6 0 1.697029 0.135480 -0.287159 13 6 0 2.275779 -0.969827 0.132912 14 1 0 1.955750 0.539577 -1.251656 15 1 0 3.007436 -1.486240 -0.458958 16 1 0 2.043207 -1.402412 1.088560 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068917 1.9303147 1.6596381 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43550 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10364 1.11573 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29575 1.31551 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40006 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53733 1.59664 1.63881 1.66023 Alpha virt. eigenvalues -- 1.73924 1.77060 2.01319 2.08158 2.33002 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462595 0.248876 0.383740 0.393964 -0.044832 -0.041348 2 C 0.248876 5.455920 -0.048717 -0.037506 0.386852 0.388727 3 H 0.383740 -0.048717 0.514265 -0.023281 -0.000458 0.003157 4 H 0.393964 -0.037506 -0.023281 0.491675 -0.002191 -0.000745 5 H -0.044832 0.386852 -0.000458 -0.002191 0.503825 -0.021918 6 H -0.041348 0.388727 0.003157 -0.000745 -0.021918 0.489425 7 C 0.265654 -0.090457 -0.048371 -0.050614 0.004085 -0.000312 8 C -0.080366 0.000540 0.000665 0.001973 -0.000026 0.000863 9 H -0.039530 -0.001727 -0.000048 0.002173 0.000020 0.000339 10 H 0.002671 -0.000070 -0.000066 0.000058 0.000001 -0.000011 11 H -0.001840 0.000012 0.000083 0.002396 -0.000001 0.000046 12 C -0.091464 0.270157 -0.001453 0.003525 -0.048691 -0.048857 13 C 0.000614 -0.078901 0.000180 -0.000048 0.001060 0.001849 14 H 0.000038 -0.040632 0.001978 -0.000037 -0.000655 0.002209 15 H -0.000071 0.002579 0.000000 0.000001 -0.000063 0.000054 16 H 0.000001 -0.001786 0.000006 0.000000 0.000055 0.002247 7 8 9 10 11 12 1 C 0.265654 -0.080366 -0.039530 0.002671 -0.001840 -0.091464 2 C -0.090457 0.000540 -0.001727 -0.000070 0.000012 0.270157 3 H -0.048371 0.000665 -0.000048 -0.000066 0.000083 -0.001453 4 H -0.050614 0.001973 0.002173 0.000058 0.002396 0.003525 5 H 0.004085 -0.000026 0.000020 0.000001 -0.000001 -0.048691 6 H -0.000312 0.000863 0.000339 -0.000011 0.000046 -0.048857 7 C 5.290719 0.544566 0.394985 -0.051772 -0.054820 -0.000171 8 C 0.544566 5.195736 -0.038968 0.396777 0.399797 0.000198 9 H 0.394985 -0.038968 0.441872 -0.001941 0.002189 0.004260 10 H -0.051772 0.396777 -0.001941 0.467844 -0.021971 0.000001 11 H -0.054820 0.399797 0.002189 -0.021971 0.472546 -0.000001 12 C -0.000171 0.000198 0.004260 0.000001 -0.000001 5.288892 13 C 0.000109 0.000054 0.001674 0.000000 0.000000 0.541978 14 H 0.000154 0.000000 0.000078 0.000000 0.000000 0.397756 15 H 0.000002 0.000000 0.000035 0.000000 0.000000 -0.051577 16 H 0.000066 0.000004 0.000050 0.000000 0.000000 -0.054378 13 14 15 16 1 C 0.000614 0.000038 -0.000071 0.000001 2 C -0.078901 -0.040632 0.002579 -0.001786 3 H 0.000180 0.001978 0.000000 0.000006 4 H -0.000048 -0.000037 0.000001 0.000000 5 H 0.001060 -0.000655 -0.000063 0.000055 6 H 0.001849 0.002209 0.000054 0.002247 7 C 0.000109 0.000154 0.000002 0.000066 8 C 0.000054 0.000000 0.000000 0.000004 9 H 0.001674 0.000078 0.000035 0.000050 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541978 0.397756 -0.051577 -0.054378 13 C 5.195648 -0.041055 0.395992 0.399407 14 H -0.041055 0.460405 -0.002096 0.002299 15 H 0.395992 -0.002096 0.466345 -0.021369 16 H 0.399407 0.002299 -0.021369 0.464951 Mulliken atomic charges: 1 1 C -0.458703 2 C -0.453867 3 H 0.218318 4 H 0.218660 5 H 0.222938 6 H 0.224273 7 C -0.203824 8 C -0.421814 9 H 0.234538 10 H 0.208480 11 H 0.201564 12 C -0.210174 13 C -0.418562 14 H 0.219559 15 H 0.210167 16 H 0.208447 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021725 2 C -0.006656 7 C 0.030714 8 C -0.011770 12 C 0.009386 13 C 0.000052 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= -0.0517 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0496 YY= -37.4375 ZZ= -39.2189 XY= -0.8897 XZ= -2.1016 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4645 ZZ= -0.3169 XY= -0.8897 XZ= -2.1016 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7505 YYY= -0.4742 ZZZ= -0.0855 XYY= -0.1295 XXY= -4.9253 XXZ= 1.0523 XZZ= 4.0051 YZZ= 0.8151 YYZ= 0.1326 XYZ= -1.8095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7937 YYYY= -212.9165 ZZZZ= -90.0069 XXXY= -11.2181 XXXZ= -30.2916 YYYX= 2.8065 YYYZ= 1.4222 ZZZX= -2.5800 ZZZY= -2.9699 XXYY= -148.5236 XXZZ= -145.8659 YYZZ= -50.9632 XXYZ= 1.3000 YYXZ= 0.0209 ZZXY= -3.3531 N-N= 2.176640339846D+02 E-N=-9.735447309403D+02 KE= 2.312808968276D+02 1|1|UNPC-CHWS-279|FOpt|RHF|3-21G|C6H10|SP4109|09-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,1.1878912062,0.815 3501301,-0.1235828179|C,1.7646458516,-0.6138013304,0.0704260355|H,1.42 13961651,1.1504647126,-1.1311112836|H,1.6736710419,1.4951335523,0.5676 281549|H,2.8493980054,-0.5534049207,0.0452718273|H,1.4746992154,-0.985 3858036,1.046185088|C,-0.30470441,0.8503567672,0.0915657245|C,-0.91113 04318,1.5903183712,0.9956571224|H,-0.8802259049,0.2029413885,-0.545156 4973|H,-1.9776598614,1.5740918549,1.1166253575|H,-0.3679058536,2.24500 23723,1.652551292|C,1.2983103338,-1.5595560822,-1.0093275324|C,0.56212 94954,-2.6322354303,-0.8080500175|H,1.6056378042,-1.3036622171,-2.0096 045623|H,0.2567950518,-3.2694177388,-1.6161858323|H,0.2366898109,-2.91 89296259,0.1749946011||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6926 612|RMSD=4.998e-009|RMSF=6.536e-006|Dipole=0.1264766,-0.0005015,-0.044 2038|Quadrupole=0.1379504,-0.8800956,0.7421452,1.5323811,-0.2518734,0. 8912059|PG=C01 [X(C6H10)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 13:42:15 2011.