Entering Link 1 = C:\G09W\l1.exe PID= 3428. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 17-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS \hf\Boat\ew109_boatTS_postIRC_opt.chk -------------------------------------------- # opt rhf/3-21g scrf=check geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=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; ----------- Boat TS IRC ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.79521 1.19694 0.20377 H -1.12939 1.26928 1.23177 H -1.14487 2.08481 -0.30877 C -1.40434 -0.03026 -0.43137 H -1.64291 0.04166 -1.47786 C -1.58252 -1.17165 0.19583 H -1.33499 -1.29306 1.23396 H -1.97 -2.03921 -0.3031 C 1.58218 -1.17194 0.19636 H 1.33429 -1.29303 1.23446 H 1.96957 -2.03971 -0.30225 C 1.40444 -0.03063 -0.4312 H 1.64318 0.04096 -1.47765 C 0.79542 1.19693 0.20346 H 1.13104 1.26989 1.23155 H 1.14475 2.0845 -0.30974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0834 estimate D2E/DX2 ! ! R2 R(1,3) 1.0832 estimate D2E/DX2 ! ! R3 R(1,4) 1.5101 estimate D2E/DX2 ! ! R4 R(1,14) 1.5906 estimate D2E/DX2 ! ! R5 R(4,5) 1.0757 estimate D2E/DX2 ! ! R6 R(4,6) 1.3145 estimate D2E/DX2 ! ! R7 R(6,7) 1.0741 estimate D2E/DX2 ! ! R8 R(6,8) 1.0732 estimate D2E/DX2 ! ! R9 R(6,9) 3.1647 estimate D2E/DX2 ! ! R10 R(9,10) 1.0741 estimate D2E/DX2 ! ! R11 R(9,11) 1.0732 estimate D2E/DX2 ! ! R12 R(9,12) 1.3145 estimate D2E/DX2 ! ! R13 R(12,13) 1.0757 estimate D2E/DX2 ! ! R14 R(12,14) 1.5102 estimate D2E/DX2 ! ! R15 R(14,15) 1.0839 estimate D2E/DX2 ! ! R16 R(14,16) 1.0831 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.1388 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.2043 estimate D2E/DX2 ! ! A3 A(2,1,14) 107.9771 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.6883 estimate D2E/DX2 ! ! A5 A(3,1,14) 108.8276 estimate D2E/DX2 ! ! A6 A(4,1,14) 113.7834 estimate D2E/DX2 ! ! A7 A(1,4,5) 116.3766 estimate D2E/DX2 ! ! A8 A(1,4,6) 124.0304 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.4824 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.8747 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.9416 estimate D2E/DX2 ! ! A12 A(4,6,9) 82.2187 estimate D2E/DX2 ! ! A13 A(7,6,8) 116.178 estimate D2E/DX2 ! ! A14 A(7,6,9) 76.6663 estimate D2E/DX2 ! ! A15 A(8,6,9) 111.1652 estimate D2E/DX2 ! ! A16 A(6,9,10) 76.667 estimate D2E/DX2 ! ! A17 A(6,9,11) 111.1599 estimate D2E/DX2 ! ! A18 A(6,9,12) 82.22 estimate D2E/DX2 ! ! A19 A(10,9,11) 116.1789 estimate D2E/DX2 ! ! A20 A(10,9,12) 121.8742 estimate D2E/DX2 ! ! A21 A(11,9,12) 121.941 estimate D2E/DX2 ! ! A22 A(9,12,13) 119.4843 estimate D2E/DX2 ! ! A23 A(9,12,14) 124.0309 estimate D2E/DX2 ! ! A24 A(13,12,14) 116.3738 estimate D2E/DX2 ! ! A25 A(1,14,12) 113.7885 estimate D2E/DX2 ! ! A26 A(1,14,15) 108.0259 estimate D2E/DX2 ! ! A27 A(1,14,16) 108.8204 estimate D2E/DX2 ! ! A28 A(12,14,15) 109.1749 estimate D2E/DX2 ! ! A29 A(12,14,16) 109.6885 estimate D2E/DX2 ! ! A30 A(15,14,16) 107.1206 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 146.3257 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -37.5278 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 29.1922 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -154.6613 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -92.9663 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 83.1802 estimate D2E/DX2 ! ! D7 D(2,1,14,12) 121.361 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -0.0333 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -116.0081 estimate D2E/DX2 ! ! D10 D(3,1,14,12) -122.665 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 115.9406 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -0.0342 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -0.0326 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -121.4269 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 122.5982 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 2.4702 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -176.6221 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -66.4866 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 178.5041 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -0.5882 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 109.5473 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 125.4438 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -121.3251 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -0.0142 estimate D2E/DX2 ! ! D25 D(7,6,9,10) -0.0154 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 113.2157 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -125.4734 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -113.2448 estimate D2E/DX2 ! ! D29 D(8,6,9,11) -0.0137 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 121.2972 estimate D2E/DX2 ! ! D31 D(6,9,12,13) -109.5347 estimate D2E/DX2 ! ! D32 D(6,9,12,14) 66.492 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -178.4935 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -2.4668 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 0.5953 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 176.6219 estimate D2E/DX2 ! ! D37 D(9,12,14,1) -83.1374 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 37.6152 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 154.7097 estimate D2E/DX2 ! ! D40 D(13,12,14,1) 93.0022 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -146.2452 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -29.1507 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795213 1.196937 0.203766 2 1 0 -1.129386 1.269283 1.231769 3 1 0 -1.144871 2.084812 -0.308774 4 6 0 -1.404340 -0.030261 -0.431367 5 1 0 -1.642913 0.041663 -1.477858 6 6 0 -1.582520 -1.171655 0.195832 7 1 0 -1.334990 -1.293064 1.233956 8 1 0 -1.969997 -2.039215 -0.303099 9 6 0 1.582177 -1.171938 0.196362 10 1 0 1.334287 -1.293026 1.234455 11 1 0 1.969572 -2.039715 -0.302249 12 6 0 1.404436 -0.030630 -0.431199 13 1 0 1.643177 0.040964 -1.477649 14 6 0 0.795422 1.196929 0.203463 15 1 0 1.131039 1.269887 1.231550 16 1 0 1.144753 2.084497 -0.309742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083373 0.000000 3 H 1.083180 1.743158 0.000000 4 C 1.510115 2.128483 2.134452 0.000000 5 H 2.209324 3.018748 2.406088 1.075747 0.000000 6 C 2.496025 2.690107 3.324265 1.314499 2.068097 7 H 2.748228 2.570584 3.718360 2.091120 3.038132 8 H 3.479901 3.742807 4.205765 2.091008 2.411865 9 C 3.356130 3.792651 4.277660 3.258336 3.831063 10 H 3.434677 3.554591 4.465150 3.445231 4.242848 11 H 4.286724 4.786044 5.168319 3.929104 4.331771 12 C 2.597799 3.297802 3.314974 2.808776 3.222896 13 H 3.179493 4.066549 3.649219 3.222909 3.286090 14 C 1.590635 2.183468 2.194416 2.597683 3.179144 15 H 2.184516 2.260425 2.866438 3.299065 4.067461 16 H 2.194292 2.865752 2.289624 3.314343 3.648115 6 7 8 9 10 6 C 0.000000 7 H 1.074110 0.000000 8 H 1.073187 1.822777 0.000000 9 C 3.164696 3.098570 3.690470 0.000000 10 H 3.098585 2.669277 3.720103 1.074128 0.000000 11 H 3.690388 3.719885 3.939569 1.073184 1.822798 12 C 3.258375 3.445422 3.929074 1.314537 2.091164 13 H 3.830940 4.242866 4.331482 2.068131 3.038166 14 C 3.356315 3.435205 4.286814 2.496110 2.748308 15 H 3.794369 3.556687 4.787664 2.690288 2.570961 16 H 4.277399 4.465427 5.167853 3.324432 3.718619 11 12 13 14 15 11 H 0.000000 12 C 2.091035 0.000000 13 H 2.411912 1.075723 0.000000 14 C 3.479976 1.510165 2.209317 0.000000 15 H 3.742879 2.128574 3.018659 1.083939 0.000000 16 H 4.205889 2.134467 2.405922 1.083138 1.743375 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 0.795225 1.195580 -0.195646 2 1 0 1.129398 1.267925 -1.223650 3 1 0 1.144885 2.083453 0.316894 4 6 0 1.404350 -0.031620 0.439487 5 1 0 1.642923 0.040303 1.485977 6 6 0 1.582527 -1.173014 -0.187713 7 1 0 1.334996 -1.294422 -1.225837 8 1 0 1.970002 -2.040575 0.311219 9 6 0 -1.582170 -1.173291 -0.188242 10 1 0 -1.334280 -1.294379 -1.226336 11 1 0 -1.969567 -2.041067 0.310369 12 6 0 -1.404427 -0.031983 0.439319 13 1 0 -1.643167 0.039611 1.485769 14 6 0 -0.795410 1.195575 -0.195344 15 1 0 -1.131027 1.268534 -1.223430 16 1 0 -1.144739 2.083143 0.317861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6614978 3.1203169 2.1432021 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 224.4060024515 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) = -231.675070075 A.U. after 11 cycles Convg = 0.7506D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16767 -11.16736 -11.16459 -11.16373 -11.15086 Alpha occ. eigenvalues -- -11.15047 -1.09378 -1.04092 -0.97075 -0.86849 Alpha occ. eigenvalues -- -0.76785 -0.72795 -0.66124 -0.62437 -0.61013 Alpha occ. eigenvalues -- -0.55743 -0.55690 -0.54550 -0.48822 -0.47663 Alpha occ. eigenvalues -- -0.45488 -0.36591 -0.33869 Alpha virt. eigenvalues -- 0.17231 0.20738 0.26244 0.28206 0.31013 Alpha virt. eigenvalues -- 0.32052 0.33946 0.35873 0.36372 0.37495 Alpha virt. eigenvalues -- 0.41005 0.43079 0.46698 0.47359 0.56994 Alpha virt. eigenvalues -- 0.57966 0.62668 0.82704 0.91072 0.93015 Alpha virt. eigenvalues -- 0.93182 1.00259 1.00909 1.04660 1.06463 Alpha virt. eigenvalues -- 1.07821 1.10386 1.11974 1.12188 1.16592 Alpha virt. eigenvalues -- 1.20535 1.22969 1.26033 1.31027 1.32495 Alpha virt. eigenvalues -- 1.34276 1.35964 1.37878 1.37894 1.42221 Alpha virt. eigenvalues -- 1.42643 1.47044 1.58093 1.66077 1.73096 Alpha virt. eigenvalues -- 1.81227 1.90903 1.95439 2.12733 2.39114 Alpha virt. eigenvalues -- 2.63708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.444956 0.392533 0.388754 0.282371 -0.038712 -0.088421 2 H 0.392533 0.492037 -0.024614 -0.049134 0.002144 -0.000290 3 H 0.388754 -0.024614 0.501375 -0.044000 -0.002298 0.002940 4 C 0.282371 -0.049134 -0.044000 5.283665 0.403674 0.541581 5 H -0.038712 0.002144 -0.002298 0.403674 0.458770 -0.042661 6 C -0.088421 -0.000290 0.002940 0.541581 -0.042661 5.192435 7 H -0.001783 0.001620 0.000031 -0.055603 0.002340 0.401135 8 H 0.002583 0.000019 -0.000055 -0.049891 -0.002245 0.396815 9 C -0.000823 0.000095 -0.000003 -0.002241 -0.000019 -0.005261 10 H 0.000094 -0.000010 -0.000001 0.000210 0.000006 -0.000298 11 H -0.000078 0.000001 0.000001 0.000094 0.000001 0.000151 12 C -0.068172 0.002687 0.002753 -0.031469 0.000148 -0.002238 13 H 0.001541 -0.000033 -0.000015 0.000148 0.000041 -0.000020 14 C 0.219174 -0.039852 -0.041092 -0.068189 0.001537 -0.000822 15 H -0.039764 -0.004817 0.001898 0.002685 -0.000033 0.000094 16 H -0.041115 0.001905 -0.003646 0.002753 -0.000015 -0.000003 7 8 9 10 11 12 1 C -0.001783 0.002583 -0.000823 0.000094 -0.000078 -0.068172 2 H 0.001620 0.000019 0.000095 -0.000010 0.000001 0.002687 3 H 0.000031 -0.000055 -0.000003 -0.000001 0.000001 0.002753 4 C -0.055603 -0.049891 -0.002241 0.000210 0.000094 -0.031469 5 H 0.002340 -0.002245 -0.000019 0.000006 0.000001 0.000148 6 C 0.401135 0.396815 -0.005261 -0.000298 0.000151 -0.002238 7 H 0.476304 -0.022351 -0.000297 0.000723 -0.000011 0.000210 8 H -0.022351 0.468584 0.000151 -0.000011 -0.000006 0.000095 9 C -0.000297 0.000151 5.192473 0.401130 0.396812 0.541585 10 H 0.000723 -0.000011 0.401130 0.476314 -0.022351 -0.055601 11 H -0.000011 -0.000006 0.396812 -0.022351 0.468580 -0.049886 12 C 0.000210 0.000095 0.541585 -0.055601 -0.049886 5.283706 13 H 0.000006 0.000001 -0.042662 0.002340 -0.002244 0.403672 14 C 0.000093 -0.000078 -0.088423 -0.001781 0.002582 0.282316 15 H -0.000010 0.000001 -0.000298 0.001619 0.000019 -0.049176 16 H -0.000001 0.000001 0.002942 0.000031 -0.000055 -0.043988 13 14 15 16 1 C 0.001541 0.219174 -0.039764 -0.041115 2 H -0.000033 -0.039852 -0.004817 0.001905 3 H -0.000015 -0.041092 0.001898 -0.003646 4 C 0.000148 -0.068189 0.002685 0.002753 5 H 0.000041 0.001537 -0.000033 -0.000015 6 C -0.000020 -0.000822 0.000094 -0.000003 7 H 0.000006 0.000093 -0.000010 -0.000001 8 H 0.000001 -0.000078 0.000001 0.000001 9 C -0.042662 -0.088423 -0.000298 0.002942 10 H 0.002340 -0.001781 0.001619 0.000031 11 H -0.002244 0.002582 0.000019 -0.000055 12 C 0.403672 0.282316 -0.049176 -0.043988 13 H 0.458771 -0.038716 0.002145 -0.002302 14 C -0.038716 5.445058 0.392532 0.388728 15 H 0.002145 0.392532 0.492207 -0.024632 16 H -0.002302 0.388728 -0.024632 0.501418 Mulliken atomic charges: 1 1 C -0.453138 2 H 0.225707 3 H 0.217972 4 C -0.216655 5 H 0.217322 6 C -0.395136 7 H 0.197595 8 H 0.206389 9 C -0.395161 10 H 0.197587 11 H 0.206391 12 C -0.216641 13 H 0.217326 14 C -0.453068 15 H 0.225529 16 H 0.217980 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009459 4 C 0.000668 6 C 0.008847 9 C 0.008817 12 C 0.000686 14 C -0.009559 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 638.2323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.2858 Z= 0.0822 Tot= 0.2974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0407 YY= -36.8882 ZZ= -36.5465 XY= -0.0005 XZ= 0.0002 YZ= 0.6203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2156 YY= 1.9370 ZZ= 2.2786 XY= -0.0005 XZ= 0.0002 YZ= 0.6203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -2.2691 ZZZ= -0.3440 XYY= 0.0020 XXY= -1.5543 XXZ= 3.8635 XZZ= 0.0007 YZZ= -0.1873 YYZ= 0.7178 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.0478 YYYY= -306.4170 ZZZZ= -91.7455 XXXY= -0.0072 XXXZ= -0.0185 YYYX= 0.0080 YYYZ= 1.7205 ZZZX= -0.0177 ZZZY= 1.5796 XXYY= -121.0340 XXZZ= -88.7693 YYZZ= -67.8863 XXYZ= -2.4484 YYXZ= -0.0040 ZZXY= -0.0035 N-N= 2.244060024515D+02 E-N=-9.872252843375D+02 KE= 2.312918032973D+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 -0.000094758 -0.000786795 0.000322471 2 1 0.000086239 -0.000144407 -0.000105755 3 1 0.000164404 -0.000151002 0.000132069 4 6 -0.000641228 -0.000008253 -0.000532587 5 1 0.000174432 -0.000036546 -0.000093765 6 6 -0.006076567 0.000951545 0.000204887 7 1 -0.000703112 0.000098709 0.000186052 8 1 -0.000690888 0.000063264 -0.000045163 9 6 0.006063302 0.000999365 0.000191633 10 1 0.000711576 0.000102046 0.000175811 11 1 0.000690298 0.000061422 -0.000045832 12 6 0.000615895 -0.000042336 -0.000511400 13 1 -0.000160667 -0.000044167 -0.000110368 14 6 0.000316468 -0.000777128 0.000568857 15 1 -0.000320185 -0.000149431 -0.000442094 16 1 -0.000135210 -0.000136286 0.000105184 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076567 RMS 0.001302050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007428235 RMS 0.000901614 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00384 0.01364 0.01636 0.01982 0.02397 Eigenvalues --- 0.02788 0.03330 0.04175 0.04231 0.05367 Eigenvalues --- 0.05703 0.06130 0.06350 0.06683 0.06694 Eigenvalues --- 0.07964 0.08599 0.09477 0.09500 0.09855 Eigenvalues --- 0.11471 0.12839 0.14726 0.15961 0.15963 Eigenvalues --- 0.19177 0.20169 0.24000 0.29441 0.31005 Eigenvalues --- 0.35523 0.35590 0.35613 0.35618 0.36513 Eigenvalues --- 0.36516 0.36713 0.36715 0.36830 0.36831 Eigenvalues --- 0.59004 0.63190 RFO step: Lambda=-2.39091408D-03 EMin= 3.84316281D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03277153 RMS(Int)= 0.00856310 Iteration 2 RMS(Cart)= 0.01207719 RMS(Int)= 0.00011329 Iteration 3 RMS(Cart)= 0.00002844 RMS(Int)= 0.00011229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04728 -0.00014 0.00000 -0.00038 -0.00038 2.04690 R2 2.04691 -0.00024 0.00000 -0.00067 -0.00067 2.04625 R3 2.85370 -0.00054 0.00000 0.00154 0.00163 2.85533 R4 3.00586 0.00035 0.00000 0.01179 0.01200 3.01787 R5 2.03287 0.00005 0.00000 0.00014 0.00014 2.03300 R6 2.48404 -0.00080 0.00000 -0.00071 -0.00067 2.48337 R7 2.02977 0.00001 0.00000 0.00002 0.00002 2.02979 R8 2.02803 0.00022 0.00000 0.00059 0.00059 2.02862 R9 5.98041 0.00743 0.00000 0.28355 0.28334 6.26374 R10 2.02981 -0.00001 0.00000 -0.00002 -0.00002 2.02979 R11 2.02802 0.00022 0.00000 0.00060 0.00060 2.02862 R12 2.48412 -0.00084 0.00000 -0.00079 -0.00076 2.48336 R13 2.03282 0.00007 0.00000 0.00019 0.00019 2.03301 R14 2.85380 -0.00055 0.00000 0.00153 0.00162 2.85542 R15 2.04835 -0.00053 0.00000 -0.00148 -0.00148 2.04687 R16 2.04683 -0.00021 0.00000 -0.00057 -0.00057 2.04626 A1 1.86992 0.00016 0.00000 -0.00358 -0.00363 1.86629 A2 1.90598 -0.00034 0.00000 -0.00536 -0.00543 1.90054 A3 1.88456 0.00012 0.00000 -0.00374 -0.00369 1.88087 A4 1.91442 -0.00017 0.00000 -0.00600 -0.00600 1.90842 A5 1.89940 -0.00071 0.00000 -0.00869 -0.00883 1.89057 A6 1.98590 0.00091 0.00000 0.02582 0.02587 2.01176 A7 2.03116 0.00046 0.00000 0.00282 0.00270 2.03385 A8 2.16474 -0.00103 0.00000 -0.00649 -0.00631 2.15843 A9 2.08536 0.00057 0.00000 0.00328 0.00319 2.08855 A10 2.12711 0.00000 0.00000 -0.00107 -0.00110 2.12602 A11 2.12828 0.00001 0.00000 0.00039 0.00047 2.12876 A12 1.43499 -0.00062 0.00000 -0.02762 -0.02767 1.40732 A13 2.02769 -0.00001 0.00000 0.00056 0.00047 2.02816 A14 1.33808 0.00035 0.00000 0.00934 0.00923 1.34731 A15 1.94020 0.00092 0.00000 0.01308 0.01321 1.95341 A16 1.33809 0.00033 0.00000 0.00938 0.00927 1.34736 A17 1.94011 0.00091 0.00000 0.01305 0.01319 1.95330 A18 1.43501 -0.00059 0.00000 -0.02758 -0.02763 1.40738 A19 2.02770 0.00000 0.00000 0.00057 0.00047 2.02818 A20 2.12711 0.00001 0.00000 -0.00106 -0.00108 2.12602 A21 2.12827 0.00000 0.00000 0.00037 0.00046 2.12873 A22 2.08539 0.00056 0.00000 0.00320 0.00311 2.08851 A23 2.16475 -0.00104 0.00000 -0.00647 -0.00628 2.15846 A24 2.03111 0.00047 0.00000 0.00288 0.00276 2.03387 A25 1.98598 0.00091 0.00000 0.02583 0.02588 2.01186 A26 1.88541 0.00002 0.00000 -0.00481 -0.00476 1.88065 A27 1.89927 -0.00068 0.00000 -0.00836 -0.00850 1.89077 A28 1.90546 -0.00027 0.00000 -0.00486 -0.00492 1.90054 A29 1.91443 -0.00018 0.00000 -0.00599 -0.00600 1.90843 A30 1.86961 0.00018 0.00000 -0.00337 -0.00343 1.86617 D1 2.55387 0.00020 0.00000 0.01916 0.01924 2.57310 D2 -0.65498 0.00018 0.00000 0.01241 0.01247 -0.64251 D3 0.50950 0.00030 0.00000 0.03004 0.03011 0.53961 D4 -2.69935 0.00028 0.00000 0.02329 0.02335 -2.67600 D5 -1.62257 0.00071 0.00000 0.02773 0.02796 -1.59461 D6 1.45177 0.00069 0.00000 0.02098 0.02120 1.47296 D7 2.11815 0.00024 0.00000 0.00694 0.00704 2.12519 D8 -0.00058 -0.00002 0.00000 -0.00024 -0.00023 -0.00081 D9 -2.02472 0.00012 0.00000 0.01075 0.01074 -2.01399 D10 -2.14091 0.00012 0.00000 -0.00388 -0.00376 -2.14467 D11 2.02355 -0.00014 0.00000 -0.01105 -0.01103 2.01251 D12 -0.00060 0.00000 0.00000 -0.00007 -0.00007 -0.00067 D13 -0.00057 0.00000 0.00000 -0.00034 -0.00034 -0.00091 D14 -2.11930 -0.00026 0.00000 -0.00751 -0.00762 -2.12692 D15 2.13974 -0.00012 0.00000 0.00347 0.00335 2.14309 D16 0.04311 0.00051 0.00000 0.00394 0.00399 0.04710 D17 -3.08264 -0.00016 0.00000 0.01328 0.01335 -3.06929 D18 -1.16041 0.00054 0.00000 0.01181 0.01213 -1.14828 D19 3.11548 0.00049 0.00000 -0.00304 -0.00301 3.11247 D20 -0.01027 -0.00019 0.00000 0.00631 0.00635 -0.00391 D21 1.91196 0.00051 0.00000 0.00483 0.00513 1.91709 D22 2.18941 0.00013 0.00000 0.00628 0.00631 2.19572 D23 -2.11752 0.00015 0.00000 0.00869 0.00879 -2.10873 D24 -0.00025 0.00000 0.00000 -0.00013 -0.00013 -0.00037 D25 -0.00027 0.00000 0.00000 -0.00014 -0.00014 -0.00041 D26 1.97599 0.00002 0.00000 0.00227 0.00233 1.97832 D27 -2.18992 -0.00013 0.00000 -0.00655 -0.00658 -2.19651 D28 -1.97649 -0.00002 0.00000 -0.00254 -0.00260 -1.97909 D29 -0.00024 0.00000 0.00000 -0.00012 -0.00012 -0.00036 D30 2.11704 -0.00015 0.00000 -0.00894 -0.00904 2.10799 D31 -1.91174 -0.00052 0.00000 -0.00490 -0.00520 -1.91694 D32 1.16050 -0.00055 0.00000 -0.01171 -0.01203 1.14847 D33 -3.11530 -0.00050 0.00000 0.00290 0.00286 -3.11243 D34 -0.04305 -0.00052 0.00000 -0.00392 -0.00397 -0.04702 D35 0.01039 0.00019 0.00000 -0.00638 -0.00643 0.00396 D36 3.08263 0.00017 0.00000 -0.01319 -0.01326 3.06938 D37 -1.45102 -0.00067 0.00000 -0.02060 -0.02082 -1.47184 D38 0.65651 -0.00023 0.00000 -0.01303 -0.01310 0.64341 D39 2.70019 -0.00028 0.00000 -0.02336 -0.02343 2.67677 D40 1.62319 -0.00068 0.00000 -0.02720 -0.02743 1.59577 D41 -2.55246 -0.00025 0.00000 -0.01963 -0.01970 -2.57216 D42 -0.50878 -0.00030 0.00000 -0.02996 -0.03003 -0.53881 Item Value Threshold Converged? Maximum Force 0.007428 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.166794 0.001800 NO RMS Displacement 0.044431 0.001200 NO Predicted change in Energy=-1.303731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798302 1.179481 0.201081 2 1 0 -1.128445 1.251561 1.230192 3 1 0 -1.138893 2.075354 -0.302827 4 6 0 -1.443398 -0.029158 -0.436171 5 1 0 -1.669608 0.044017 -1.485391 6 6 0 -1.657485 -1.160064 0.198012 7 1 0 -1.419619 -1.279480 1.238634 8 1 0 -2.058261 -2.023216 -0.298727 9 6 0 1.657146 -1.160345 0.198599 10 1 0 1.418945 -1.279294 1.239197 11 1 0 2.057836 -2.023785 -0.297708 12 6 0 1.443557 -0.029635 -0.436087 13 1 0 1.670072 0.043010 -1.485280 14 6 0 0.798684 1.179527 0.200512 15 1 0 1.129323 1.252466 1.229388 16 1 0 1.139078 2.075030 -0.304205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083171 0.000000 3 H 1.082827 1.740371 0.000000 4 C 1.510976 2.125137 2.130604 0.000000 5 H 2.211932 3.020830 2.409657 1.075820 0.000000 6 C 2.492323 2.676045 3.314771 1.314142 2.069735 7 H 2.740263 2.547749 3.702678 2.090178 3.038824 8 H 3.477725 3.731799 4.200420 2.091223 2.415093 9 C 3.391757 3.826355 4.305695 3.360936 3.918367 10 H 3.469790 3.590892 4.491552 3.544391 4.325933 11 H 4.320559 4.818169 5.198273 4.031916 4.424955 12 C 2.625619 3.321617 3.334334 2.886955 3.286071 13 H 3.198164 4.082411 3.663182 3.286265 3.339680 14 C 1.596987 2.186151 2.193185 2.625494 3.197518 15 H 2.185974 2.257768 2.858257 3.321979 4.082205 16 H 2.193346 2.859044 2.277971 3.333798 3.661821 6 7 8 9 10 6 C 0.000000 7 H 1.074120 0.000000 8 H 1.073500 1.823317 0.000000 9 C 3.314631 3.249976 3.846573 0.000000 10 H 3.250032 2.838564 3.874222 1.074119 0.000000 11 H 3.846474 3.873890 4.116097 1.073499 1.823328 12 C 3.361014 3.544655 4.031868 1.314135 2.090174 13 H 3.918354 4.326069 4.424665 2.069705 3.038803 14 C 3.392118 3.470632 4.320757 2.492381 2.740327 15 H 3.827576 3.592763 4.819328 2.676338 2.548291 16 H 4.305673 4.492218 5.197945 3.314945 3.702959 11 12 13 14 15 11 H 0.000000 12 C 2.091201 0.000000 13 H 2.415021 1.075822 0.000000 14 C 3.477772 1.511024 2.211986 0.000000 15 H 3.732021 2.125167 3.020698 1.083157 0.000000 16 H 4.200529 2.130661 2.409564 1.082835 1.740291 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 0.798342 1.178981 -0.195250 2 1 0 1.128434 1.250130 -1.224442 3 1 0 1.138968 2.075304 0.307834 4 6 0 1.443455 -0.029091 0.443060 5 1 0 1.669718 0.045027 1.492202 6 6 0 1.657498 -1.160570 -0.190115 7 1 0 1.419578 -1.280922 -1.230616 8 1 0 2.058288 -2.023279 0.307383 9 6 0 -1.657133 -1.160814 -0.190537 10 1 0 -1.418986 -1.280703 -1.231039 11 1 0 -2.057808 -2.023801 0.306568 12 6 0 -1.443500 -0.029534 0.443119 13 1 0 -1.669962 0.044059 1.492257 14 6 0 -0.798645 1.179047 -0.194601 15 1 0 -1.129334 1.251062 -1.223527 16 1 0 -1.139003 2.075008 0.309325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7434475 2.9371997 2.0733997 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 222.8524353289 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) = -231.676716669 A.U. after 10 cycles Convg = 0.7273D-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 0.000884800 0.000486832 -0.000096627 2 1 0.000450874 -0.000150016 0.000233598 3 1 0.000132858 0.000427923 0.000072680 4 6 0.005332573 -0.000279209 -0.000865836 5 1 -0.000008680 0.000061097 0.000133105 6 6 -0.004165325 -0.001039454 -0.000083938 7 1 -0.000514695 0.000029935 0.000298856 8 1 -0.001336072 0.000464560 0.000286136 9 6 0.004164756 -0.001042569 -0.000075741 10 1 0.000516662 0.000028609 0.000300252 11 1 0.001333535 0.000461354 0.000288056 12 6 -0.005343845 -0.000261148 -0.000864773 13 1 0.000008320 0.000065882 0.000136515 14 6 -0.000871871 0.000480023 -0.000064299 15 1 -0.000430297 -0.000150426 0.000243911 16 1 -0.000153592 0.000416609 0.000058104 ------------------------------------------------------------------- Cartesian Forces: Max 0.005343845 RMS 0.001467741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003708146 RMS 0.000814290 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.65D-03 DEPred=-1.30D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1061D-01 Trust test= 1.26D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00377 0.00948 0.01339 0.01834 0.01984 Eigenvalues --- 0.03094 0.03308 0.04054 0.04589 0.05342 Eigenvalues --- 0.05575 0.06105 0.06594 0.06667 0.06788 Eigenvalues --- 0.07803 0.08760 0.09705 0.09756 0.10023 Eigenvalues --- 0.11653 0.13062 0.14727 0.15953 0.15954 Eigenvalues --- 0.19166 0.20276 0.26073 0.29508 0.30948 Eigenvalues --- 0.35535 0.35591 0.35615 0.35664 0.36514 Eigenvalues --- 0.36521 0.36714 0.36720 0.36830 0.36836 Eigenvalues --- 0.59302 0.63702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.87315157D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.67326 -0.67326 Iteration 1 RMS(Cart)= 0.04188381 RMS(Int)= 0.01751621 Iteration 2 RMS(Cart)= 0.02464280 RMS(Int)= 0.00036016 Iteration 3 RMS(Cart)= 0.00012300 RMS(Int)= 0.00035427 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00035427 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04690 0.00007 -0.00026 0.00036 0.00010 2.04700 R2 2.04625 0.00028 -0.00045 0.00133 0.00088 2.04712 R3 2.85533 -0.00025 0.00110 0.00084 0.00216 2.85749 R4 3.01787 -0.00371 0.00808 -0.01871 -0.01011 3.00775 R5 2.03300 -0.00012 0.00009 -0.00057 -0.00048 2.03252 R6 2.48337 0.00121 -0.00045 0.00361 0.00327 2.48664 R7 2.02979 0.00017 0.00001 0.00078 0.00080 2.03059 R8 2.02862 -0.00001 0.00040 -0.00005 0.00035 2.02897 R9 6.26374 0.00293 0.19076 0.18024 0.37049 6.63423 R10 2.02979 0.00017 -0.00001 0.00079 0.00078 2.03057 R11 2.02862 -0.00001 0.00040 -0.00005 0.00035 2.02897 R12 2.48336 0.00122 -0.00051 0.00364 0.00324 2.48660 R13 2.03301 -0.00013 0.00013 -0.00059 -0.00046 2.03255 R14 2.85542 -0.00027 0.00109 0.00074 0.00206 2.85748 R15 2.04687 0.00009 -0.00099 0.00047 -0.00053 2.04634 R16 2.04626 0.00027 -0.00039 0.00128 0.00090 2.04716 A1 1.86629 0.00008 -0.00245 0.00293 0.00038 1.86667 A2 1.90054 0.00016 -0.00366 0.00206 -0.00158 1.89896 A3 1.88087 0.00023 -0.00248 -0.00448 -0.00676 1.87411 A4 1.90842 0.00039 -0.00404 0.00746 0.00349 1.91191 A5 1.89057 -0.00065 -0.00595 -0.00238 -0.00855 1.88202 A6 2.01176 -0.00019 0.01741 -0.00517 0.01212 2.02388 A7 2.03385 -0.00063 0.00182 -0.00056 0.00082 2.03467 A8 2.15843 0.00120 -0.00425 0.00241 -0.00165 2.15679 A9 2.08855 -0.00050 0.00215 0.00091 0.00265 2.09120 A10 2.12602 -0.00012 -0.00074 -0.00323 -0.00393 2.12209 A11 2.12876 0.00027 0.00032 0.00196 0.00299 2.13175 A12 1.40732 -0.00152 -0.01863 -0.04572 -0.06470 1.34262 A13 2.02816 -0.00014 0.00032 0.00118 0.00066 2.02882 A14 1.34731 0.00123 0.00621 0.02149 0.02749 1.37480 A15 1.95341 0.00102 0.00890 0.02388 0.03306 1.98648 A16 1.34736 0.00124 0.00624 0.02156 0.02759 1.37495 A17 1.95330 0.00102 0.00888 0.02379 0.03296 1.98626 A18 1.40738 -0.00152 -0.01860 -0.04571 -0.06467 1.34271 A19 2.02818 -0.00014 0.00032 0.00115 0.00064 2.02882 A20 2.12602 -0.00012 -0.00073 -0.00322 -0.00390 2.12212 A21 2.12873 0.00027 0.00031 0.00198 0.00299 2.13172 A22 2.08851 -0.00050 0.00210 0.00094 0.00263 2.09114 A23 2.15846 0.00121 -0.00423 0.00246 -0.00160 2.15686 A24 2.03387 -0.00064 0.00186 -0.00063 0.00079 2.03466 A25 2.01186 -0.00019 0.01742 -0.00526 0.01204 2.02391 A26 1.88065 0.00024 -0.00320 -0.00406 -0.00707 1.87358 A27 1.89077 -0.00066 -0.00572 -0.00274 -0.00868 1.88209 A28 1.90054 0.00016 -0.00331 0.00208 -0.00121 1.89933 A29 1.90843 0.00039 -0.00404 0.00732 0.00336 1.91179 A30 1.86617 0.00008 -0.00231 0.00309 0.00067 1.86685 D1 2.57310 0.00010 0.01295 0.02696 0.04011 2.61321 D2 -0.64251 0.00120 0.00840 0.07064 0.07910 -0.56341 D3 0.53961 -0.00030 0.02027 0.01813 0.03860 0.57821 D4 -2.67600 0.00080 0.01572 0.06181 0.07759 -2.59841 D5 -1.59461 0.00039 0.01882 0.01914 0.03842 -1.55619 D6 1.47296 0.00149 0.01427 0.06282 0.07741 1.55037 D7 2.12519 0.00026 0.00474 -0.00453 0.00035 2.12554 D8 -0.00081 0.00000 -0.00015 -0.00063 -0.00078 -0.00159 D9 -2.01399 0.00012 0.00723 -0.00075 0.00640 -2.00759 D10 -2.14467 0.00013 -0.00253 -0.00463 -0.00695 -2.15162 D11 2.01251 -0.00012 -0.00743 -0.00074 -0.00808 2.00443 D12 -0.00067 -0.00001 -0.00005 -0.00085 -0.00090 -0.00157 D13 -0.00091 0.00000 -0.00023 -0.00034 -0.00058 -0.00150 D14 -2.12692 -0.00025 -0.00513 0.00355 -0.00171 -2.12863 D15 2.14309 -0.00014 0.00226 0.00344 0.00547 2.14856 D16 0.04710 -0.00060 0.00268 -0.04114 -0.03846 0.00864 D17 -3.06929 -0.00138 0.00899 -0.03657 -0.02742 -3.09671 D18 -1.14828 -0.00108 0.00816 -0.03591 -0.02679 -1.17507 D19 3.11247 0.00053 -0.00203 0.00378 0.00165 3.11413 D20 -0.00391 -0.00025 0.00428 0.00835 0.01269 0.00878 D21 1.91709 0.00005 0.00345 0.00900 0.01332 1.93042 D22 2.19572 0.00003 0.00425 0.00671 0.01087 2.20659 D23 -2.10873 0.00022 0.00592 0.01353 0.02011 -2.08862 D24 -0.00037 0.00000 -0.00009 -0.00012 -0.00020 -0.00057 D25 -0.00041 0.00000 -0.00010 -0.00013 -0.00023 -0.00064 D26 1.97832 0.00020 0.00157 0.00669 0.00902 1.98734 D27 -2.19651 -0.00002 -0.00443 -0.00696 -0.01129 -2.20780 D28 -1.97909 -0.00020 -0.00175 -0.00696 -0.00947 -1.98856 D29 -0.00036 0.00000 -0.00008 -0.00013 -0.00022 -0.00058 D30 2.10799 -0.00022 -0.00609 -0.01378 -0.02053 2.08747 D31 -1.91694 -0.00004 -0.00350 -0.00885 -0.01322 -1.93016 D32 1.14847 0.00109 -0.00810 0.03610 0.02703 1.17551 D33 -3.11243 -0.00053 0.00193 -0.00371 -0.00168 -3.11412 D34 -0.04702 0.00061 -0.00267 0.04124 0.03857 -0.00845 D35 0.00396 0.00025 -0.00433 -0.00829 -0.01269 -0.00873 D36 3.06938 0.00138 -0.00892 0.03665 0.02756 3.09694 D37 -1.47184 -0.00149 -0.01402 -0.06246 -0.07681 -1.54865 D38 0.64341 -0.00119 -0.00882 -0.06978 -0.07866 0.56475 D39 2.67677 -0.00079 -0.01577 -0.06082 -0.07666 2.60011 D40 1.59577 -0.00039 -0.01846 -0.01875 -0.03768 1.55809 D41 -2.57216 -0.00009 -0.01326 -0.02607 -0.03953 -2.61169 D42 -0.53881 0.00031 -0.02022 -0.01711 -0.03753 -0.57634 Item Value Threshold Converged? Maximum Force 0.003708 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.247164 0.001800 NO RMS Displacement 0.062091 0.001200 NO Predicted change in Energy=-1.104786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795521 1.159324 0.199738 2 1 0 -1.118493 1.220591 1.231879 3 1 0 -1.127636 2.066962 -0.289560 4 6 0 -1.457645 -0.035890 -0.447990 5 1 0 -1.656265 0.036827 -1.502553 6 6 0 -1.755561 -1.142219 0.199158 7 1 0 -1.546597 -1.254907 1.247144 8 1 0 -2.189054 -1.992533 -0.292625 9 6 0 1.755123 -1.142479 0.200125 10 1 0 1.545721 -1.254465 1.248088 11 1 0 2.188549 -1.993226 -0.290973 12 6 0 1.457854 -0.036469 -0.447821 13 1 0 1.656932 0.035451 -1.502366 14 6 0 0.796114 1.159525 0.198848 15 1 0 1.119578 1.222505 1.230365 16 1 0 1.127532 2.066472 -0.292240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083226 0.000000 3 H 1.083291 1.741035 0.000000 4 C 1.512117 2.125024 2.134477 0.000000 5 H 2.213296 3.027807 2.423272 1.075566 0.000000 6 C 2.493748 2.656170 3.306355 1.315872 2.072639 7 H 2.736729 2.512289 3.683993 2.089831 3.039974 8 H 3.481173 3.714079 4.195965 2.094648 2.422003 9 C 3.435707 3.860866 4.341728 3.459259 3.990920 10 H 3.522333 3.636509 4.532447 3.658116 4.414315 11 H 4.368528 4.856359 5.242348 4.141322 4.513495 12 C 2.631910 3.322522 3.336798 2.915499 3.288703 13 H 3.189792 4.072300 3.654005 3.288980 3.313197 14 C 1.591635 2.176374 2.182384 2.631890 3.188946 15 H 2.175726 2.238072 2.841347 3.323028 4.071852 16 H 2.182451 2.843076 2.255169 3.335764 3.651553 6 7 8 9 10 6 C 0.000000 7 H 1.074541 0.000000 8 H 1.073685 1.824207 0.000000 9 C 3.510684 3.465580 4.064718 0.000000 10 H 3.465735 3.092318 4.106956 1.074531 0.000000 11 H 4.064535 4.106365 4.377604 1.073687 1.824200 12 C 3.459379 3.658445 4.141282 1.315851 2.089819 13 H 3.990889 4.414456 4.513070 2.072592 3.039942 14 C 3.436433 3.523734 4.369010 2.493777 2.736816 15 H 3.862866 3.639552 4.858294 2.656777 2.513422 16 H 4.341589 4.533456 5.241686 3.306609 3.684578 11 12 13 14 15 11 H 0.000000 12 C 2.094616 0.000000 13 H 2.421904 1.075578 0.000000 14 C 3.481183 1.512111 2.213295 0.000000 15 H 3.714578 2.125030 3.027485 1.082877 0.000000 16 H 4.196058 2.134403 2.422749 1.083309 1.740882 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 0.795500 1.160809 -0.196634 2 1 0 1.118379 1.221058 -1.228863 3 1 0 1.127615 2.068953 0.291727 4 6 0 1.457740 -0.033724 0.452232 5 1 0 1.656449 0.040059 1.506705 6 6 0 1.755652 -1.140686 -0.193834 7 1 0 1.546601 -1.254433 -1.241688 8 1 0 2.189230 -1.990486 0.298762 9 6 0 -1.755032 -1.141117 -0.194491 10 1 0 -1.545717 -1.254141 -1.242360 11 1 0 -2.188373 -1.991392 0.297497 12 6 0 -1.457759 -0.034443 0.452322 13 1 0 -1.656747 0.038522 1.506811 14 6 0 -0.796134 1.160934 -0.195603 15 1 0 -1.119692 1.222866 -1.227154 16 1 0 -1.127553 2.068356 0.294606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8492649 2.7608650 2.0082274 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 221.5219204775 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) = -231.678390361 A.U. after 12 cycles Convg = 0.1697D-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 0.001032670 0.000632550 0.000081380 2 1 -0.000441073 -0.000219145 -0.000135694 3 1 -0.001094112 -0.000307578 -0.000065665 4 6 0.003695368 -0.000702736 0.000981051 5 1 0.000514861 -0.000238889 -0.000137663 6 6 -0.000785597 -0.000048038 -0.001110492 7 1 -0.001168254 0.000110546 0.000285056 8 1 -0.000946408 0.000767160 0.000072565 9 6 0.000794440 -0.000070927 -0.001099786 10 1 0.001169501 0.000110624 0.000295063 11 1 0.000939460 0.000763842 0.000073772 12 6 -0.003680822 -0.000698211 0.000983911 13 1 -0.000520619 -0.000234839 -0.000125678 14 6 -0.001169857 0.000661401 -0.000116723 15 1 0.000576692 -0.000207672 0.000073967 16 1 0.001083750 -0.000318087 -0.000055064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003695368 RMS 0.000988407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001864891 RMS 0.000731327 Search for a local minimum. Step number 3 out of a maximum of 98 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 2 3 DE= -1.67D-03 DEPred=-1.10D-03 R= 1.51D+00 SS= 1.41D+00 RLast= 4.51D-01 DXNew= 8.4853D-01 1.3528D+00 Trust test= 1.51D+00 RLast= 4.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00372 0.00403 0.01330 0.01901 0.01981 Eigenvalues --- 0.03065 0.03242 0.03945 0.04486 0.05340 Eigenvalues --- 0.05425 0.05933 0.06488 0.06494 0.07016 Eigenvalues --- 0.07536 0.08991 0.09793 0.10218 0.10940 Eigenvalues --- 0.11989 0.13063 0.14426 0.15989 0.15990 Eigenvalues --- 0.19103 0.20022 0.25407 0.29515 0.31030 Eigenvalues --- 0.35538 0.35591 0.35615 0.35657 0.36514 Eigenvalues --- 0.36523 0.36714 0.36721 0.36830 0.36848 Eigenvalues --- 0.59632 0.63946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.42613518D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.11952 -1.09384 -0.02568 Iteration 1 RMS(Cart)= 0.06760795 RMS(Int)= 0.03488407 Iteration 2 RMS(Cart)= 0.03277621 RMS(Int)= 0.01173252 Iteration 3 RMS(Cart)= 0.01643250 RMS(Int)= 0.00121873 Iteration 4 RMS(Cart)= 0.00004852 RMS(Int)= 0.00121843 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00121843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04700 -0.00001 0.00011 -0.00035 -0.00024 2.04676 R2 2.04712 0.00011 0.00097 -0.00011 0.00085 2.04798 R3 2.85749 -0.00083 0.00246 -0.00470 -0.00166 2.85582 R4 3.00775 -0.00150 -0.01101 0.00045 -0.00926 2.99849 R5 2.03252 0.00002 -0.00053 0.00040 -0.00013 2.03239 R6 2.48664 -0.00056 0.00364 -0.00337 0.00070 2.48734 R7 2.03059 0.00004 0.00089 -0.00005 0.00085 2.03144 R8 2.02897 -0.00026 0.00041 -0.00122 -0.00082 2.02815 R9 6.63423 0.00069 0.42204 0.11816 0.53890 7.17313 R10 2.03057 0.00005 0.00087 -0.00001 0.00086 2.03143 R11 2.02897 -0.00026 0.00041 -0.00123 -0.00082 2.02816 R12 2.48660 -0.00054 0.00361 -0.00331 0.00074 2.48734 R13 2.03255 0.00001 -0.00051 0.00035 -0.00016 2.03239 R14 2.85748 -0.00082 0.00234 -0.00455 -0.00164 2.85584 R15 2.04634 0.00023 -0.00063 0.00059 -0.00004 2.04630 R16 2.04716 0.00009 0.00099 -0.00016 0.00083 2.04799 A1 1.86667 -0.00023 0.00033 -0.00183 -0.00167 1.86500 A2 1.89896 -0.00015 -0.00191 -0.00540 -0.00725 1.89171 A3 1.87411 0.00100 -0.00766 0.01526 0.00785 1.88196 A4 1.91191 -0.00051 0.00375 -0.01455 -0.01074 1.90117 A5 1.88202 0.00054 -0.00980 0.01793 0.00792 1.88994 A6 2.02388 -0.00061 0.01423 -0.01030 0.00376 2.02764 A7 2.03467 -0.00075 0.00098 -0.00066 -0.00069 2.03398 A8 2.15679 0.00156 -0.00200 0.00250 0.00063 2.15742 A9 2.09120 -0.00079 0.00305 -0.00156 0.00045 2.09166 A10 2.12209 0.00019 -0.00442 -0.00112 -0.00451 2.11758 A11 2.13175 0.00008 0.00336 -0.00250 0.00363 2.13538 A12 1.34262 -0.00130 -0.07314 -0.03633 -0.11106 1.23156 A13 2.02882 -0.00024 0.00075 0.00403 0.00090 2.02972 A14 1.37480 0.00185 0.03102 0.03752 0.06798 1.44278 A15 1.98648 0.00042 0.03735 0.01243 0.04991 2.03639 A16 1.37495 0.00186 0.03112 0.03773 0.06828 1.44322 A17 1.98626 0.00041 0.03724 0.01216 0.04954 2.03580 A18 1.34271 -0.00132 -0.07311 -0.03634 -0.11103 1.23169 A19 2.02882 -0.00025 0.00073 0.00405 0.00090 2.02972 A20 2.12212 0.00019 -0.00440 -0.00113 -0.00449 2.11762 A21 2.13172 0.00008 0.00336 -0.00250 0.00361 2.13534 A22 2.09114 -0.00079 0.00302 -0.00159 0.00042 2.09156 A23 2.15686 0.00157 -0.00195 0.00262 0.00074 2.15761 A24 2.03466 -0.00076 0.00096 -0.00075 -0.00078 2.03389 A25 2.02391 -0.00062 0.01415 -0.01024 0.00374 2.02765 A26 1.87358 0.00106 -0.00803 0.01572 0.00795 1.88153 A27 1.88209 0.00054 -0.00994 0.01808 0.00793 1.89002 A28 1.89933 -0.00019 -0.00148 -0.00592 -0.00736 1.89197 A29 1.91179 -0.00050 0.00361 -0.01441 -0.01072 1.90108 A30 1.86685 -0.00024 0.00067 -0.00213 -0.00165 1.86520 D1 2.61321 -0.00027 0.04540 0.03577 0.08157 2.69478 D2 -0.56341 0.00055 0.08888 0.04512 0.13396 -0.42945 D3 0.57821 0.00037 0.04399 0.04915 0.09346 0.67167 D4 -2.59841 0.00120 0.08746 0.05850 0.14585 -2.45256 D5 -1.55619 0.00050 0.04373 0.04446 0.08882 -1.46738 D6 1.55037 0.00133 0.08721 0.05381 0.14121 1.69158 D7 2.12554 0.00016 0.00057 -0.00382 -0.00313 2.12241 D8 -0.00159 0.00001 -0.00088 -0.00133 -0.00221 -0.00380 D9 -2.00759 -0.00050 0.00744 -0.01565 -0.00831 -2.01590 D10 -2.15162 0.00066 -0.00788 0.01056 0.00291 -2.14872 D11 2.00443 0.00051 -0.00933 0.01305 0.00383 2.00826 D12 -0.00157 0.00000 -0.00101 -0.00126 -0.00228 -0.00385 D13 -0.00150 -0.00001 -0.00066 -0.00161 -0.00229 -0.00379 D14 -2.12863 -0.00016 -0.00211 0.00088 -0.00137 -2.13000 D15 2.14856 -0.00067 0.00621 -0.01344 -0.00748 2.14108 D16 0.00864 -0.00023 -0.04295 -0.01375 -0.05731 -0.04867 D17 -3.09671 -0.00124 -0.03035 -0.02815 -0.05797 3.12851 D18 -1.17507 -0.00151 -0.02968 -0.03465 -0.06185 -1.23692 D19 3.11413 0.00062 0.00178 -0.00410 -0.00330 3.11083 D20 0.00878 -0.00039 0.01438 -0.01850 -0.00396 0.00482 D21 1.93042 -0.00066 0.01505 -0.02499 -0.00784 1.92258 D22 2.20659 -0.00005 0.01233 -0.00309 0.00776 2.21435 D23 -2.08862 0.00041 0.02274 0.01596 0.04096 -2.04765 D24 -0.00057 0.00000 -0.00022 -0.00061 -0.00081 -0.00138 D25 -0.00064 0.00000 -0.00026 -0.00072 -0.00098 -0.00162 D26 1.98734 0.00046 0.01016 0.01833 0.03222 2.01956 D27 -2.20780 0.00005 -0.01281 0.00176 -0.00955 -2.21735 D28 -1.98856 -0.00046 -0.01066 -0.01967 -0.03408 -2.02264 D29 -0.00058 0.00000 -0.00025 -0.00062 -0.00088 -0.00146 D30 2.08747 -0.00041 -0.02321 -0.01719 -0.04265 2.04482 D31 -1.93016 0.00067 -0.01493 0.02554 0.00849 -1.92167 D32 1.17551 0.00152 0.02996 0.03511 0.06258 1.23808 D33 -3.11412 -0.00061 -0.00181 0.00438 0.00354 -3.11058 D34 -0.00845 0.00023 0.04308 0.01395 0.05762 0.04917 D35 -0.00873 0.00038 -0.01437 0.01872 0.00419 -0.00454 D36 3.09694 0.00123 0.03051 0.02829 0.05827 -3.12797 D37 -1.54865 -0.00133 -0.08652 -0.05200 -0.13873 -1.68737 D38 0.56475 -0.00052 -0.08840 -0.04308 -0.13145 0.43331 D39 2.60011 -0.00120 -0.08642 -0.05706 -0.14337 2.45674 D40 1.55809 -0.00051 -0.04288 -0.04274 -0.08627 1.47183 D41 -2.61169 0.00030 -0.04476 -0.03382 -0.07899 -2.69068 D42 -0.57634 -0.00038 -0.04279 -0.04780 -0.09091 -0.66725 Item Value Threshold Converged? Maximum Force 0.001865 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.406559 0.001800 NO RMS Displacement 0.099805 0.001200 NO Predicted change in Energy=-1.229944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792949 1.128894 0.207654 2 1 0 -1.123123 1.170443 1.238363 3 1 0 -1.134149 2.040611 -0.268636 4 6 0 -1.459879 -0.051867 -0.459315 5 1 0 -1.584240 0.005905 -1.526031 6 6 0 -1.898315 -1.106404 0.195076 7 1 0 -1.761739 -1.201813 1.257077 8 1 0 -2.379866 -1.929031 -0.298144 9 6 0 1.897541 -1.106499 0.197451 10 1 0 1.760105 -1.200184 1.259494 11 1 0 2.379100 -1.930116 -0.294111 12 6 0 1.460133 -0.052800 -0.458965 13 1 0 1.585204 0.003008 -1.525703 14 6 0 0.793783 1.129758 0.205412 15 1 0 1.126307 1.175576 1.234929 16 1 0 1.132716 2.039987 -0.275333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083098 0.000000 3 H 1.083742 1.740218 0.000000 4 C 1.511237 2.118857 2.126246 0.000000 5 H 2.211993 3.034906 2.433856 1.075494 0.000000 6 C 2.493701 2.621718 3.271495 1.316245 2.073182 7 H 2.733502 2.456782 3.637992 2.087940 3.039043 8 H 3.482103 3.680625 4.160618 2.096687 2.425841 9 C 3.497974 3.923311 4.394620 3.579924 4.041118 10 H 3.612348 3.732736 4.605935 3.826386 4.516464 11 H 4.435224 4.922145 5.301909 4.277017 4.579724 12 C 2.630050 3.324223 3.338996 2.920012 3.226497 13 H 3.150835 4.042029 3.623110 3.226876 3.169446 14 C 1.586734 2.177882 2.184330 2.630036 3.148958 15 H 2.177388 2.249438 2.849325 3.326475 4.042042 16 H 2.184389 2.852401 2.266875 3.336353 3.617125 6 7 8 9 10 6 C 0.000000 7 H 1.074990 0.000000 8 H 1.073253 1.824730 0.000000 9 C 3.795857 3.810803 4.383877 0.000000 10 H 3.811275 3.521845 4.482946 1.074988 0.000000 11 H 4.383388 4.481424 4.758968 1.073256 1.824731 12 C 3.580087 3.826943 4.276879 1.316241 2.087960 13 H 4.040641 4.516358 4.578368 2.073119 3.039011 14 C 3.499702 3.615648 4.436418 2.493830 2.733769 15 H 3.929003 3.740759 4.927692 2.622790 2.458971 16 H 4.394111 4.608190 5.300175 3.272439 3.639783 11 12 13 14 15 11 H 0.000000 12 C 2.096662 0.000000 13 H 2.425708 1.075494 0.000000 14 C 3.482180 1.511245 2.211938 0.000000 15 H 3.681409 2.118874 3.034237 1.082856 0.000000 16 H 4.161195 2.126189 2.432582 1.083748 1.740155 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 0.792714 1.135010 -0.193392 2 1 0 1.122615 1.187288 -1.223700 3 1 0 1.133850 2.041822 0.292217 4 6 0 1.460055 -0.052450 0.461157 5 1 0 1.584678 -0.005690 1.528383 6 6 0 1.898538 -1.100070 -0.204218 7 1 0 1.761709 -1.184517 -1.267115 8 1 0 2.380382 -1.927656 0.280343 9 6 0 -1.897319 -1.100923 -0.205630 10 1 0 -1.760135 -1.183588 -1.268620 11 1 0 -2.378585 -1.929679 0.277508 12 6 0 -1.459957 -0.053980 0.461540 13 1 0 -1.584766 -0.009235 1.528830 14 6 0 -0.794018 1.135524 -0.190738 15 1 0 -1.126815 1.191921 -1.219642 16 1 0 -1.133012 2.040662 0.299483 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0575207 2.5413111 1.9273004 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 220.1242418478 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) = -231.680095906 A.U. after 12 cycles Convg = 0.3692D-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 0.001787472 0.000382618 0.000061450 2 1 0.000284263 0.000081661 0.000132603 3 1 -0.000335831 0.000164435 -0.000005787 4 6 0.000512687 -0.000599897 0.000974399 5 1 0.000830509 -0.000404831 -0.000322999 6 6 0.001713479 -0.000232907 -0.000516821 7 1 -0.002205416 0.000401556 0.000170933 8 1 0.000271596 0.000192117 -0.000501559 9 6 -0.001715381 -0.000230532 -0.000508083 10 1 0.002221493 0.000409779 0.000180920 11 1 -0.000291926 0.000181755 -0.000501320 12 6 -0.000481550 -0.000627213 0.000992491 13 1 -0.000829448 -0.000406607 -0.000317044 14 6 -0.001907602 0.000428288 -0.000111423 15 1 -0.000194027 0.000113448 0.000275392 16 1 0.000339681 0.000146328 -0.000003154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002221493 RMS 0.000793402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002396726 RMS 0.000698053 Search for a local minimum. Step number 4 out of a maximum of 98 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= -1.71D-03 DEPred=-1.23D-03 R= 1.39D+00 SS= 1.41D+00 RLast= 7.20D-01 DXNew= 1.4270D+00 2.1610D+00 Trust test= 1.39D+00 RLast= 7.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00218 0.00368 0.01319 0.01981 0.01996 Eigenvalues --- 0.03059 0.03134 0.03832 0.04398 0.05124 Eigenvalues --- 0.05238 0.05425 0.06188 0.06635 0.07049 Eigenvalues --- 0.07888 0.09398 0.09861 0.10812 0.11038 Eigenvalues --- 0.12442 0.13057 0.13816 0.15997 0.15999 Eigenvalues --- 0.18555 0.19058 0.25277 0.29495 0.31252 Eigenvalues --- 0.35535 0.35591 0.35615 0.35659 0.36514 Eigenvalues --- 0.36527 0.36714 0.36725 0.36830 0.36849 Eigenvalues --- 0.60105 0.63416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.77991130D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.678390360722 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.77920 0.00000 0.00312 0.21769 RFO step: Lambda=-1.20424276D-03 EMin= 2.17891878D-03 Iteration 1 RMS(Cart)= 0.03308068 RMS(Int)= 0.00094052 Iteration 2 RMS(Cart)= 0.00080498 RMS(Int)= 0.00067759 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00067759 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04676 0.00004 0.00011 0.00000 0.00011 2.04687 R2 2.04798 0.00025 -0.00024 0.00137 0.00113 2.04911 R3 2.85582 0.00039 -0.00046 0.00131 0.00039 2.85621 R4 2.99849 -0.00218 0.00166 -0.01799 -0.01736 2.98113 R5 2.03239 0.00020 0.00011 0.00069 0.00080 2.03319 R6 2.48734 -0.00041 -0.00073 -0.00023 -0.00134 2.48601 R7 2.03144 -0.00015 -0.00037 -0.00007 -0.00044 2.03100 R8 2.02815 -0.00004 -0.00003 -0.00026 -0.00028 2.02787 R9 7.17313 -0.00068 -0.26247 0.32897 0.06754 7.24066 R10 2.03143 -0.00014 -0.00036 -0.00005 -0.00041 2.03102 R11 2.02816 -0.00004 -0.00003 -0.00026 -0.00029 2.02787 R12 2.48734 -0.00041 -0.00071 -0.00023 -0.00132 2.48601 R13 2.03239 0.00020 0.00010 0.00068 0.00077 2.03316 R14 2.85584 0.00042 -0.00045 0.00149 0.00060 2.85644 R15 2.04630 0.00021 0.00045 0.00034 0.00078 2.04709 R16 2.04799 0.00023 -0.00026 0.00132 0.00107 2.04905 A1 1.86500 -0.00009 0.00108 0.00005 0.00117 1.86617 A2 1.89171 0.00037 0.00313 0.00218 0.00531 1.89702 A3 1.88196 0.00033 0.00056 0.00301 0.00323 1.88518 A4 1.90117 0.00003 0.00291 -0.00403 -0.00117 1.90000 A5 1.88994 -0.00008 0.00206 0.00280 0.00507 1.89501 A6 2.02764 -0.00053 -0.00914 -0.00370 -0.01265 2.01499 A7 2.03398 -0.00066 -0.00062 -0.00167 -0.00160 2.03238 A8 2.15742 0.00133 0.00160 0.00197 0.00285 2.16027 A9 2.09166 -0.00066 -0.00138 -0.00053 -0.00121 2.09045 A10 2.11758 0.00061 0.00210 -0.00272 -0.00072 2.11686 A11 2.13538 -0.00019 -0.00157 -0.00007 -0.00331 2.13206 A12 1.23156 -0.00088 0.04483 -0.07768 -0.03214 1.19943 A13 2.02972 -0.00040 -0.00045 0.00331 0.00448 2.03420 A14 1.44278 0.00237 -0.02309 0.07324 0.05044 1.49321 A15 2.03639 -0.00066 -0.02120 0.01998 -0.00162 2.03476 A16 1.44322 0.00240 -0.02318 0.07382 0.05095 1.49417 A17 2.03580 -0.00068 -0.02109 0.01933 -0.00217 2.03362 A18 1.23169 -0.00089 0.04481 -0.07772 -0.03222 1.19947 A19 2.02972 -0.00040 -0.00044 0.00335 0.00453 2.03425 A20 2.11762 0.00062 0.00209 -0.00274 -0.00076 2.11687 A21 2.13534 -0.00020 -0.00156 -0.00009 -0.00333 2.13201 A22 2.09156 -0.00067 -0.00135 -0.00062 -0.00128 2.09027 A23 2.15761 0.00133 0.00156 0.00210 0.00298 2.16059 A24 2.03389 -0.00067 -0.00061 -0.00171 -0.00165 2.03224 A25 2.02765 -0.00054 -0.00912 -0.00358 -0.01250 2.01515 A26 1.88153 0.00036 0.00084 0.00295 0.00342 1.88496 A27 1.89002 -0.00007 0.00202 0.00307 0.00531 1.89533 A28 1.89197 0.00035 0.00296 0.00199 0.00497 1.89694 A29 1.90108 0.00003 0.00293 -0.00399 -0.00113 1.89995 A30 1.86520 -0.00011 0.00096 -0.00015 0.00085 1.86605 D1 2.69478 0.00040 -0.03105 0.08357 0.05216 2.74694 D2 -0.42945 0.00054 -0.04976 0.09873 0.04889 -0.38056 D3 0.67167 0.00029 -0.03571 0.08449 0.04851 0.72018 D4 -2.45256 0.00043 -0.05442 0.09965 0.04524 -2.40732 D5 -1.46738 0.00076 -0.03418 0.08666 0.05176 -1.41561 D6 1.69158 0.00090 -0.05289 0.10182 0.04849 1.74007 D7 2.12241 0.00037 -0.00092 -0.00056 -0.00170 2.12071 D8 -0.00380 0.00000 0.00071 -0.00301 -0.00230 -0.00610 D9 -2.01590 -0.00003 -0.00191 -0.00593 -0.00784 -2.02374 D10 -2.14872 0.00039 0.00171 0.00249 0.00398 -2.14474 D11 2.00826 0.00002 0.00334 0.00004 0.00338 2.01164 D12 -0.00385 0.00000 0.00072 -0.00288 -0.00216 -0.00600 D13 -0.00379 -0.00002 0.00071 -0.00322 -0.00249 -0.00628 D14 -2.13000 -0.00039 0.00234 -0.00568 -0.00310 -2.13309 D15 2.14108 -0.00041 -0.00029 -0.00859 -0.00863 2.13245 D16 -0.04867 0.00072 0.02028 -0.01244 0.00796 -0.04071 D17 3.12851 -0.00010 0.01595 -0.03079 -0.01537 3.11314 D18 -1.23692 -0.00135 0.01693 -0.04935 -0.03405 -1.27096 D19 3.11083 0.00087 0.00102 0.00320 0.00459 3.11542 D20 0.00482 0.00004 -0.00331 -0.01515 -0.01874 -0.01392 D21 1.92258 -0.00120 -0.00233 -0.03371 -0.03742 1.88516 D22 2.21435 -0.00021 -0.00549 -0.01093 -0.01624 2.19811 D23 -2.04765 0.00046 -0.01540 0.03132 0.01448 -2.03317 D24 -0.00138 -0.00001 0.00025 -0.00119 -0.00095 -0.00233 D25 -0.00162 0.00000 0.00030 -0.00153 -0.00123 -0.00285 D26 2.01956 0.00066 -0.00961 0.04073 0.02949 2.04905 D27 -2.21735 0.00020 0.00604 0.00821 0.01406 -2.20329 D28 -2.02264 -0.00067 0.01018 -0.04355 -0.03175 -2.05439 D29 -0.00146 0.00000 0.00027 -0.00130 -0.00103 -0.00249 D30 2.04482 -0.00047 0.01592 -0.03382 -0.01646 2.02835 D31 -1.92167 0.00122 0.00218 0.03480 0.03839 -1.88328 D32 1.23808 0.00135 -0.01717 0.05036 0.03484 1.27293 D33 -3.11058 -0.00087 -0.00103 -0.00286 -0.00426 -3.11484 D34 0.04917 -0.00073 -0.02038 0.01269 -0.00780 0.04137 D35 -0.00454 -0.00005 0.00328 0.01544 0.01900 0.01446 D36 -3.12797 0.00009 -0.01607 0.03100 0.01546 -3.11251 D37 -1.68737 -0.00089 0.05212 -0.09840 -0.04581 -1.73318 D38 0.43331 -0.00052 0.04924 -0.09545 -0.04611 0.38719 D39 2.45674 -0.00044 0.05368 -0.09669 -0.04301 2.41373 D40 1.47183 -0.00076 0.03334 -0.08332 -0.04925 1.42258 D41 -2.69068 -0.00038 0.03046 -0.08038 -0.04955 -2.74023 D42 -0.66725 -0.00030 0.03490 -0.08162 -0.04644 -0.71369 Item Value Threshold Converged? Maximum Force 0.002397 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.136711 0.001800 NO RMS Displacement 0.033137 0.001200 NO Predicted change in Energy=-3.840109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788301 1.126031 0.217170 2 1 0 -1.120777 1.163498 1.247358 3 1 0 -1.135792 2.035654 -0.259941 4 6 0 -1.438300 -0.059321 -0.458776 5 1 0 -1.512428 -0.018042 -1.531342 6 6 0 -1.916319 -1.099427 0.189542 7 1 0 -1.834083 -1.176979 1.258340 8 1 0 -2.396009 -1.915969 -0.315145 9 6 0 1.915273 -1.099330 0.193361 10 1 0 1.831931 -1.173846 1.262302 11 1 0 2.394913 -1.917566 -0.308618 12 6 0 1.438545 -0.060742 -0.458339 13 1 0 1.513368 -0.022925 -1.530971 14 6 0 0.789239 1.127576 0.213324 15 1 0 1.126453 1.171987 1.241813 16 1 0 1.132918 2.034870 -0.270862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083157 0.000000 3 H 1.084342 1.741502 0.000000 4 C 1.511443 2.122969 2.126021 0.000000 5 H 2.211460 3.044766 2.444582 1.075917 0.000000 6 C 2.495166 2.621582 3.261900 1.315538 2.072188 7 H 2.735242 2.446786 3.621298 2.086694 3.037914 8 H 3.481645 3.681135 4.148074 2.094035 2.421152 9 C 3.501730 3.930509 4.398023 3.571184 3.986593 10 H 3.639692 3.765885 4.628768 3.859882 4.508333 11 H 4.435402 4.926874 5.300584 4.262528 4.513375 12 C 2.612200 3.310332 3.325875 2.876846 3.140287 13 H 3.110270 4.008170 3.587661 3.140584 3.025800 14 C 1.577546 2.172252 2.180442 2.611967 3.107084 15 H 2.172163 2.247253 2.849376 3.314526 4.008772 16 H 2.180653 2.853668 2.268737 3.321462 3.577865 6 7 8 9 10 6 C 0.000000 7 H 1.074759 0.000000 8 H 1.073104 1.826944 0.000000 9 C 3.831595 3.898446 4.417311 0.000000 10 H 3.899453 3.666018 4.573245 1.074771 0.000000 11 H 4.416360 4.570365 4.790927 1.073102 1.826980 12 C 3.571237 3.860450 4.262181 1.315541 2.086710 13 H 3.985195 4.507496 4.510552 2.072075 3.037841 14 C 3.504305 3.644839 4.437145 2.495488 2.735710 15 H 3.940186 3.779245 4.936328 2.623045 2.449704 16 H 4.397004 4.632227 5.297587 3.263555 3.624234 11 12 13 14 15 11 H 0.000000 12 C 2.094004 0.000000 13 H 2.420936 1.075903 0.000000 14 C 3.481882 1.511565 2.211466 0.000000 15 H 3.682141 2.123096 3.043986 1.083271 0.000000 16 H 4.149193 2.126063 2.442772 1.084312 1.741492 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 0.787852 1.135534 -0.187507 2 1 0 1.119878 1.197004 -1.216686 3 1 0 1.135233 2.033967 0.310431 4 6 0 1.438543 -0.064949 0.460492 5 1 0 1.513112 -0.048534 1.533696 6 6 0 1.916644 -1.089569 -0.211976 7 1 0 1.833980 -1.142338 -1.282251 8 1 0 2.396828 -1.917429 0.273435 9 6 0 -1.914950 -1.090733 -0.214197 10 1 0 -1.832036 -1.140405 -1.284613 11 1 0 -2.394096 -1.920561 0.268868 12 6 0 -1.438301 -0.067373 0.461220 13 1 0 -1.512681 -0.054473 1.534472 14 6 0 -0.789687 1.136434 -0.182969 15 1 0 -1.127353 1.204569 -1.210011 16 1 0 -1.133472 2.032131 0.322275 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0907193 2.5376580 1.9314632 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 220.4173259652 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) = -231.680859614 A.U. after 11 cycles Convg = 0.2691D-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 -0.000672601 0.000199437 -0.000435853 2 1 -0.000283410 -0.000240638 -0.000100761 3 1 -0.000344368 -0.000030100 0.000195110 4 6 -0.000001257 0.000272288 0.000577686 5 1 0.000579551 -0.000125911 -0.000015215 6 6 -0.000129701 0.000557970 -0.000136137 7 1 -0.001937001 -0.000085913 0.000096097 8 1 0.001025243 -0.000572896 -0.000173139 9 6 0.000111444 0.000587743 -0.000106880 10 1 0.001971166 -0.000075055 0.000101228 11 1 -0.001053779 -0.000589613 -0.000170184 12 6 -0.000004258 0.000252584 0.000593743 13 1 -0.000570416 -0.000124116 -0.000016955 14 6 0.000714858 0.000217663 -0.000393050 15 1 0.000252305 -0.000197874 -0.000171014 16 1 0.000342225 -0.000045569 0.000155324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971166 RMS 0.000554825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001911438 RMS 0.000554683 Search for a local minimum. Step number 5 out of a maximum of 98 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= -7.64D-04 DEPred=-3.84D-04 R= 1.99D+00 SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.4000D+00 6.7012D-01 Trust test= 1.99D+00 RLast= 2.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00176 0.00370 0.01227 0.01332 0.01986 Eigenvalues --- 0.02978 0.03117 0.03289 0.03863 0.04592 Eigenvalues --- 0.05094 0.05373 0.06061 0.06578 0.06755 Eigenvalues --- 0.08081 0.09518 0.09756 0.09968 0.10861 Eigenvalues --- 0.12467 0.12522 0.13564 0.15998 0.16023 Eigenvalues --- 0.17289 0.19060 0.28250 0.29448 0.32183 Eigenvalues --- 0.35550 0.35591 0.35615 0.35748 0.36515 Eigenvalues --- 0.36556 0.36714 0.36725 0.36830 0.36854 Eigenvalues --- 0.60191 0.63342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.98122814D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.678390360722 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.83053 0.00000 0.00000 0.00227 0.16721 Point # 5 is marked for removal RFO step: Lambda=-1.70079894D-03 EMin= 1.75934848D-03 Iteration 1 RMS(Cart)= 0.05865299 RMS(Int)= 0.00245497 Iteration 2 RMS(Cart)= 0.00266241 RMS(Int)= 0.00090728 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00090728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090728 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04687 -0.00002 0.00007 0.00003 0.00010 2.04697 R2 2.04911 0.00000 -0.00037 0.00186 0.00149 2.05060 R3 2.85621 -0.00022 -0.00042 -0.00147 -0.00236 2.85386 R4 2.98113 0.00127 0.00422 -0.01544 -0.01230 2.96883 R5 2.03319 -0.00003 -0.00005 0.00062 0.00056 2.03375 R6 2.48601 0.00017 -0.00033 -0.00016 -0.00093 2.48508 R7 2.03100 -0.00005 -0.00021 -0.00041 -0.00062 2.03038 R8 2.02787 0.00006 0.00003 -0.00019 -0.00016 2.02771 R9 7.24066 0.00049 -0.21294 0.29473 0.08288 7.32354 R10 2.03102 -0.00005 -0.00021 -0.00038 -0.00059 2.03044 R11 2.02787 0.00006 0.00003 -0.00020 -0.00017 2.02769 R12 2.48601 0.00017 -0.00032 -0.00017 -0.00094 2.48507 R13 2.03316 -0.00003 -0.00006 0.00060 0.00054 2.03370 R14 2.85644 -0.00023 -0.00044 -0.00118 -0.00204 2.85440 R15 2.04709 -0.00009 0.00021 0.00040 0.00061 2.04770 R16 2.04905 0.00000 -0.00038 0.00178 0.00140 2.05045 A1 1.86617 -0.00016 0.00063 -0.00008 0.00047 1.86664 A2 1.89702 -0.00017 0.00150 -0.00027 0.00122 1.89825 A3 1.88518 0.00070 -0.00011 0.01467 0.01412 1.89930 A4 1.90000 0.00009 0.00243 -0.00333 -0.00096 1.89905 A5 1.89501 0.00007 0.00072 0.01193 0.01263 1.90764 A6 2.01499 -0.00050 -0.00487 -0.02147 -0.02589 1.98910 A7 2.03238 -0.00051 -0.00020 -0.00615 -0.00571 2.02667 A8 2.16027 0.00072 0.00074 0.00699 0.00684 2.16711 A9 2.09045 -0.00021 -0.00086 -0.00083 -0.00104 2.08941 A10 2.11686 0.00071 0.00174 0.00229 0.00384 2.12070 A11 2.13206 -0.00015 -0.00064 -0.00216 -0.00547 2.12660 A12 1.19943 -0.00041 0.03986 -0.09085 -0.05028 1.14914 A13 2.03420 -0.00056 -0.00110 0.00018 0.00153 2.03573 A14 1.49321 0.00188 -0.02627 0.12556 0.09974 1.59295 A15 2.03476 -0.00116 -0.01600 -0.01228 -0.02850 2.00626 A16 1.49417 0.00191 -0.02643 0.12735 0.10145 1.59562 A17 2.03362 -0.00119 -0.01582 -0.01404 -0.03011 2.00352 A18 1.19947 -0.00041 0.03986 -0.09116 -0.05067 1.14880 A19 2.03425 -0.00056 -0.00111 0.00026 0.00165 2.03590 A20 2.11687 0.00073 0.00173 0.00231 0.00386 2.12073 A21 2.13201 -0.00017 -0.00063 -0.00226 -0.00560 2.12640 A22 2.09027 -0.00022 -0.00082 -0.00099 -0.00119 2.08909 A23 2.16059 0.00072 0.00069 0.00722 0.00707 2.16766 A24 2.03224 -0.00050 -0.00019 -0.00623 -0.00580 2.02644 A25 2.01515 -0.00051 -0.00488 -0.02128 -0.02567 1.98947 A26 1.88496 0.00069 0.00007 0.01457 0.01415 1.89910 A27 1.89533 0.00007 0.00065 0.01235 0.01300 1.90832 A28 1.89694 -0.00017 0.00143 -0.00041 0.00104 1.89798 A29 1.89995 0.00009 0.00244 -0.00342 -0.00109 1.89886 A30 1.86605 -0.00016 0.00059 -0.00039 0.00013 1.86618 D1 2.74694 0.00018 -0.03268 0.12463 0.09154 2.83849 D2 -0.38056 0.00012 -0.04648 0.12418 0.07765 -0.30291 D3 0.72018 0.00042 -0.03564 0.12668 0.09084 0.81102 D4 -2.40732 0.00036 -0.04944 0.12623 0.07695 -2.33037 D5 -1.41561 0.00061 -0.03501 0.12877 0.09311 -1.32250 D6 1.74007 0.00055 -0.04881 0.12832 0.07922 1.81929 D7 2.12071 -0.00005 -0.00042 -0.01078 -0.01142 2.10929 D8 -0.00610 -0.00001 0.00093 -0.00692 -0.00599 -0.01209 D9 -2.02374 -0.00023 -0.00014 -0.02061 -0.02084 -2.04458 D10 -2.14474 0.00017 0.00064 0.00310 0.00362 -2.14112 D11 2.01164 0.00020 0.00199 0.00696 0.00906 2.02069 D12 -0.00600 -0.00001 0.00092 -0.00673 -0.00580 -0.01180 D13 -0.00628 -0.00002 0.00097 -0.00705 -0.00604 -0.01232 D14 -2.13309 0.00002 0.00232 -0.00320 -0.00061 -2.13370 D15 2.13245 -0.00020 0.00124 -0.01688 -0.01546 2.11699 D16 -0.04071 0.00074 0.01421 0.01528 0.02973 -0.01097 D17 3.11314 0.00058 0.01484 -0.01637 -0.00234 3.11080 D18 -1.27096 -0.00099 0.01876 -0.07895 -0.06176 -1.33272 D19 3.11542 0.00068 0.00000 0.01485 0.01541 3.13082 D20 -0.01392 0.00052 0.00063 -0.01680 -0.01667 -0.03059 D21 1.88516 -0.00105 0.00455 -0.07937 -0.07609 1.80907 D22 2.19811 -0.00005 -0.00146 -0.03408 -0.03533 2.16278 D23 -2.03317 0.00011 -0.01428 0.03035 0.01372 -2.01945 D24 -0.00233 -0.00001 0.00035 -0.00276 -0.00239 -0.00472 D25 -0.00285 -0.00001 0.00044 -0.00359 -0.00315 -0.00600 D26 2.04905 0.00015 -0.01238 0.06084 0.04591 2.09496 D27 -2.20329 0.00003 0.00225 0.02773 0.02979 -2.17350 D28 -2.05439 -0.00016 0.01320 -0.06744 -0.05171 -2.10611 D29 -0.00249 0.00000 0.00038 -0.00301 -0.00266 -0.00515 D30 2.02835 -0.00012 0.01501 -0.03612 -0.01877 2.00958 D31 -1.88328 0.00107 -0.00483 0.08217 0.07868 -1.80460 D32 1.27293 0.00101 -0.01908 0.08160 0.06418 1.33711 D33 -3.11484 -0.00069 -0.00007 -0.01419 -0.01478 -3.12962 D34 0.04137 -0.00075 -0.01432 -0.01476 -0.02928 0.01209 D35 0.01446 -0.00054 -0.00070 0.01733 0.01715 0.03161 D36 -3.11251 -0.00060 -0.01495 0.01676 0.00265 -3.10986 D37 -1.73318 -0.00054 0.04777 -0.12111 -0.07301 -1.80619 D38 0.38719 -0.00012 0.04561 -0.11708 -0.07138 0.31581 D39 2.41373 -0.00035 0.04849 -0.11962 -0.07125 2.34248 D40 1.42258 -0.00060 0.03394 -0.12170 -0.08706 1.33552 D41 -2.74023 -0.00018 0.03178 -0.11767 -0.08544 -2.82567 D42 -0.71369 -0.00041 0.03466 -0.12021 -0.08531 -0.79900 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.250718 0.001800 NO RMS Displacement 0.058803 0.001200 NO Predicted change in Energy=-8.251034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784780 1.126498 0.234335 2 1 0 -1.129174 1.152906 1.260998 3 1 0 -1.147668 2.030155 -0.244433 4 6 0 -1.399248 -0.069328 -0.453505 5 1 0 -1.380118 -0.058605 -1.529497 6 6 0 -1.938543 -1.088541 0.178721 7 1 0 -1.964430 -1.133634 1.251892 8 1 0 -2.390031 -1.906990 -0.348224 9 6 0 1.936902 -1.087984 0.186273 10 1 0 1.961485 -1.126630 1.259757 11 1 0 2.387997 -1.910039 -0.335348 12 6 0 1.399378 -0.072084 -0.452750 13 1 0 1.380693 -0.068684 -1.528771 14 6 0 0.786234 1.129695 0.226474 15 1 0 1.140671 1.169930 1.249673 16 1 0 1.141263 2.028802 -0.266377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083208 0.000000 3 H 1.085129 1.742479 0.000000 4 C 1.510197 2.122808 2.124813 0.000000 5 H 2.206808 3.052474 2.463400 1.076216 0.000000 6 C 2.498131 2.617343 3.245120 1.315045 2.071380 7 H 2.745030 2.434338 3.593835 2.088195 3.038624 8 H 3.481129 3.679989 4.129812 2.090392 2.414924 9 C 3.509101 3.946827 4.407139 3.546389 3.873773 10 H 3.697303 3.840373 4.679180 3.917612 4.481845 11 H 4.428499 4.929548 5.294745 4.212530 4.364917 12 C 2.584420 3.291064 3.309116 2.798627 2.980799 13 H 3.037478 3.946457 3.528068 2.980650 2.760830 14 C 1.571036 2.177054 2.184619 2.583865 3.031266 15 H 2.177190 2.269937 2.865107 3.299661 3.948096 16 H 2.185065 2.873143 2.289038 3.300207 3.508576 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 H 1.073020 1.827454 0.000000 9 C 3.875452 4.044505 4.436081 0.000000 10 H 4.047260 3.925930 4.704281 1.074460 0.000000 11 H 4.433742 4.697421 4.778047 1.073010 1.827566 12 C 3.545935 3.917639 4.211583 1.315042 2.088232 13 H 3.869491 4.478399 4.357915 2.071163 3.038495 14 C 3.513867 3.706790 4.431749 2.498751 2.745887 15 H 3.966004 3.866273 4.948391 2.619728 2.438857 16 H 4.404673 4.685240 5.288402 3.248428 3.599806 11 12 13 14 15 11 H 0.000000 12 C 2.090271 0.000000 13 H 2.414437 1.076188 0.000000 14 C 3.481562 1.510485 2.206894 0.000000 15 H 3.681619 2.123151 3.051479 1.083596 0.000000 16 H 4.132018 2.124871 2.459758 1.085053 1.742432 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 0.783779 1.140702 -0.175751 2 1 0 1.127239 1.215255 -1.200357 3 1 0 1.146452 2.021303 0.344360 4 6 0 1.399711 -0.085460 0.455003 5 1 0 1.381533 -0.124980 1.530339 6 6 0 1.939167 -1.073650 -0.224563 7 1 0 1.964129 -1.068589 -1.298692 8 1 0 2.391707 -1.915460 0.263222 9 6 0 -1.936283 -1.075656 -0.228759 10 1 0 -1.961796 -1.064179 -1.302855 11 1 0 -2.386328 -1.921499 0.254314 12 6 0 -1.398912 -0.090282 0.456520 13 1 0 -1.379271 -0.137090 1.531510 14 6 0 -0.787228 1.142348 -0.166402 15 1 0 -1.142607 1.230024 -1.186303 16 1 0 -1.142458 2.017206 0.368179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1325830 2.5450073 1.9406429 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 220.9389756147 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) = -231.681738319 A.U. after 11 cycles Convg = 0.6220D-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 -0.002899058 0.000002243 -0.000281592 2 1 0.000406489 -0.000132346 0.000140491 3 1 0.000535147 -0.000037219 0.000286897 4 6 -0.000853311 0.000165251 -0.000193915 5 1 -0.000012027 -0.000159460 0.000177205 6 6 -0.002935529 0.001831731 -0.000467812 7 1 -0.000701665 -0.000488683 0.000061247 8 1 0.001431161 -0.001215081 0.000268047 9 6 0.002907399 0.001881418 -0.000410658 10 1 0.000773613 -0.000465080 0.000054818 11 1 -0.001477708 -0.001251702 0.000290707 12 6 0.000786750 0.000157118 -0.000158007 13 1 0.000024467 -0.000156273 0.000175845 14 6 0.003094184 -0.000014914 -0.000059095 15 1 -0.000523282 -0.000065567 -0.000086942 16 1 -0.000556631 -0.000051435 0.000202764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003094184 RMS 0.001062473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002685448 RMS 0.000531096 Search for a local minimum. Step number 6 out of a maximum of 98 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 5 6 DE= -8.79D-04 DEPred=-8.25D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 3.86D-01 DXNew= 2.4000D+00 1.1572D+00 Trust test= 1.06D+00 RLast= 3.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00374 0.01181 0.01352 0.01999 Eigenvalues --- 0.02923 0.03088 0.03275 0.03929 0.04631 Eigenvalues --- 0.04810 0.05350 0.05877 0.06627 0.06975 Eigenvalues --- 0.08436 0.09554 0.09792 0.09909 0.11056 Eigenvalues --- 0.12177 0.12423 0.13147 0.16000 0.16060 Eigenvalues --- 0.16985 0.19060 0.28549 0.29377 0.32136 Eigenvalues --- 0.35549 0.35592 0.35615 0.35783 0.36515 Eigenvalues --- 0.36561 0.36714 0.36730 0.36830 0.36861 Eigenvalues --- 0.60329 0.63079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.20245291D-04. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -231.678390360722 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.88534 0.00234 0.05783 0.00000 0.05450 Point # 5 is marked for removal RFO step: Lambda=-1.05650663D-03 EMin= 1.73521403D-03 Iteration 1 RMS(Cart)= 0.05172710 RMS(Int)= 0.01146842 Iteration 2 RMS(Cart)= 0.01642981 RMS(Int)= 0.00017129 Iteration 3 RMS(Cart)= 0.00006153 RMS(Int)= 0.00016830 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016830 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04697 0.00000 -0.00002 0.00009 0.00007 2.04704 R2 2.05060 -0.00034 -0.00039 0.00047 0.00007 2.05067 R3 2.85386 0.00024 0.00020 0.00166 0.00193 2.85579 R4 2.96883 0.00269 0.00442 -0.00352 0.00104 2.96987 R5 2.03375 -0.00018 -0.00012 -0.00012 -0.00024 2.03352 R6 2.48508 -0.00022 0.00004 -0.00019 -0.00008 2.48499 R7 2.03038 0.00010 0.00003 0.00036 0.00039 2.03077 R8 2.02771 0.00019 0.00008 0.00017 0.00024 2.02796 R9 7.32354 0.00234 -0.06665 0.37830 0.31151 7.63505 R10 2.03044 0.00009 0.00002 0.00035 0.00038 2.03081 R11 2.02769 0.00020 0.00008 0.00017 0.00025 2.02794 R12 2.48507 -0.00022 0.00004 -0.00020 -0.00009 2.48498 R13 2.03370 -0.00018 -0.00011 -0.00014 -0.00026 2.03344 R14 2.85440 0.00018 0.00014 0.00174 0.00193 2.85633 R15 2.04770 -0.00026 -0.00013 -0.00018 -0.00031 2.04739 R16 2.05045 -0.00032 -0.00037 0.00046 0.00008 2.05054 A1 1.86664 0.00014 -0.00012 0.00068 0.00062 1.86726 A2 1.89825 0.00012 -0.00026 0.00088 0.00057 1.89882 A3 1.89930 -0.00020 -0.00204 0.00121 -0.00080 1.89851 A4 1.89905 0.00038 0.00064 -0.00084 -0.00028 1.89876 A5 1.90764 -0.00042 -0.00198 -0.00022 -0.00230 1.90535 A6 1.98910 -0.00001 0.00352 -0.00156 0.00213 1.99122 A7 2.02667 0.00016 0.00083 -0.00152 -0.00075 2.02592 A8 2.16711 -0.00002 -0.00105 0.00342 0.00262 2.16972 A9 2.08941 -0.00014 0.00009 -0.00191 -0.00188 2.08752 A10 2.12070 0.00037 0.00010 0.00124 0.00153 2.12223 A11 2.12660 0.00001 0.00064 0.00294 0.00309 2.12968 A12 1.14914 0.00004 0.01895 -0.08546 -0.06655 1.08260 A13 2.03573 -0.00037 -0.00076 -0.00419 -0.00455 2.03118 A14 1.59295 0.00048 -0.02230 0.08494 0.06264 1.65559 A15 2.00626 -0.00103 -0.00107 -0.00169 -0.00229 2.00397 A16 1.59562 0.00055 -0.02258 0.08702 0.06439 1.66001 A17 2.00352 -0.00109 -0.00080 -0.00352 -0.00379 1.99972 A18 1.14880 0.00004 0.01900 -0.08597 -0.06698 1.08182 A19 2.03590 -0.00038 -0.00078 -0.00420 -0.00456 2.03134 A20 2.12073 0.00040 0.00010 0.00112 0.00144 2.12217 A21 2.12640 -0.00001 0.00066 0.00307 0.00319 2.12959 A22 2.08909 -0.00014 0.00011 -0.00199 -0.00191 2.08717 A23 2.16766 -0.00002 -0.00110 0.00353 0.00262 2.17028 A24 2.02644 0.00016 0.00085 -0.00154 -0.00072 2.02572 A25 1.98947 -0.00005 0.00349 -0.00157 0.00205 1.99153 A26 1.89910 -0.00022 -0.00205 0.00098 -0.00101 1.89810 A27 1.90832 -0.00043 -0.00205 -0.00014 -0.00229 1.90603 A28 1.89798 0.00016 -0.00021 0.00116 0.00087 1.89885 A29 1.89886 0.00040 0.00065 -0.00100 -0.00038 1.89848 A30 1.86618 0.00015 -0.00006 0.00072 0.00071 1.86690 D1 2.83849 0.00048 -0.02299 0.10033 0.07735 2.91584 D2 -0.30291 0.00014 -0.02601 0.10900 0.08304 -0.21987 D3 0.81102 0.00004 -0.02306 0.09949 0.07645 0.88748 D4 -2.33037 -0.00029 -0.02608 0.10816 0.08214 -2.24823 D5 -1.32250 0.00031 -0.02342 0.10147 0.07818 -1.24432 D6 1.81929 -0.00003 -0.02644 0.11014 0.08386 1.90315 D7 2.10929 -0.00002 0.00165 -0.00668 -0.00496 2.10433 D8 -0.01209 -0.00003 0.00111 -0.00782 -0.00672 -0.01881 D9 -2.04458 0.00015 0.00337 -0.00916 -0.00574 -2.05032 D10 -2.14112 -0.00020 -0.00064 -0.00530 -0.00593 -2.14705 D11 2.02069 -0.00021 -0.00119 -0.00645 -0.00769 2.01300 D12 -0.01180 -0.00003 0.00108 -0.00779 -0.00671 -0.01852 D13 -0.01232 -0.00002 0.00113 -0.00764 -0.00654 -0.01887 D14 -2.13370 -0.00003 0.00059 -0.00879 -0.00830 -2.14200 D15 2.11699 0.00015 0.00285 -0.01013 -0.00732 2.10966 D16 -0.01097 0.00046 0.00091 -0.00388 -0.00293 -0.01390 D17 3.11080 0.00125 0.00665 -0.00453 0.00218 3.11298 D18 -1.33272 0.00002 0.01574 -0.05195 -0.03622 -1.36895 D19 3.13082 0.00011 -0.00219 0.00508 0.00295 3.13377 D20 -0.03059 0.00090 0.00354 0.00443 0.00806 -0.02254 D21 1.80907 -0.00033 0.01263 -0.04299 -0.03035 1.77872 D22 2.16278 0.00015 0.00486 -0.02377 -0.01898 2.14380 D23 -2.01945 -0.00031 -0.00653 0.01824 0.01131 -2.00814 D24 -0.00472 -0.00001 0.00044 -0.00291 -0.00245 -0.00716 D25 -0.00600 -0.00001 0.00056 -0.00418 -0.00361 -0.00961 D26 2.09496 -0.00047 -0.01082 0.03784 0.02667 2.12163 D27 -2.17350 -0.00017 -0.00386 0.01669 0.01292 -2.16058 D28 -2.10611 0.00045 0.01187 -0.04577 -0.03358 -2.13968 D29 -0.00515 -0.00001 0.00048 -0.00376 -0.00329 -0.00844 D30 2.00958 0.00029 0.00744 -0.02491 -0.01705 1.99253 D31 -1.80460 0.00037 -0.01308 0.04609 0.03296 -1.77164 D32 1.33711 0.00003 -0.01616 0.05518 0.03898 1.37609 D33 -3.12962 -0.00014 0.00207 -0.00452 -0.00253 -3.13215 D34 0.01209 -0.00048 -0.00101 0.00457 0.00350 0.01559 D35 0.03161 -0.00092 -0.00364 -0.00391 -0.00765 0.02397 D36 -3.10986 -0.00126 -0.00672 0.00518 -0.00162 -3.11148 D37 -1.80619 0.00003 0.02526 -0.10276 -0.07769 -1.88388 D38 0.31581 -0.00017 0.02481 -0.10171 -0.07696 0.23885 D39 2.34248 0.00031 0.02499 -0.10076 -0.07585 2.26663 D40 1.33552 -0.00030 0.02227 -0.09396 -0.07186 1.26366 D41 -2.82567 -0.00050 0.02182 -0.09291 -0.07113 -2.89680 D42 -0.79900 -0.00002 0.02200 -0.09197 -0.07002 -0.86902 Item Value Threshold Converged? Maximum Force 0.002685 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.285259 0.001800 NO RMS Displacement 0.061792 0.001200 NO Predicted change in Energy=-6.046275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784609 1.108840 0.245123 2 1 0 -1.125588 1.127332 1.273139 3 1 0 -1.147339 2.016836 -0.225578 4 6 0 -1.402946 -0.081129 -0.451597 5 1 0 -1.321075 -0.096236 -1.524462 6 6 0 -2.021294 -1.063286 0.166660 7 1 0 -2.115383 -1.084118 1.236966 8 1 0 -2.470032 -1.878810 -0.367381 9 6 0 2.018986 -1.062391 0.178293 10 1 0 2.111650 -1.072891 1.248900 11 1 0 2.466998 -1.883782 -0.347286 12 6 0 1.402896 -0.085384 -0.450275 13 1 0 1.321239 -0.111886 -1.522897 14 6 0 0.786924 1.113784 0.233259 15 1 0 1.142838 1.153760 1.255781 16 1 0 1.137367 2.014830 -0.259429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083247 0.000000 3 H 1.085168 1.742941 0.000000 4 C 1.511220 2.124151 2.125530 0.000000 5 H 2.207132 3.059722 2.486435 1.076090 0.000000 6 C 2.500735 2.612544 3.225647 1.315001 2.070117 7 H 2.750232 2.423120 3.562592 2.089210 3.038473 8 H 3.484518 3.679093 4.116514 2.092229 2.415887 9 C 3.546668 3.985212 4.435129 3.615143 3.871542 10 H 3.762424 3.914241 4.726681 4.028358 4.519844 11 H 4.458663 4.959764 5.319123 4.270469 4.350926 12 C 2.587455 3.291514 3.312629 2.805845 2.928141 13 H 3.008432 3.916687 3.508329 2.927425 2.642361 14 C 1.571586 2.176978 2.183439 2.586963 2.999565 15 H 2.176809 2.268646 2.860810 3.304710 3.919580 16 H 2.183892 2.873566 2.284957 3.298964 3.478626 6 7 8 9 10 6 C 0.000000 7 H 1.074635 0.000000 8 H 1.073148 1.825168 0.000000 9 C 4.040297 4.267817 4.595170 0.000000 10 H 4.272302 4.227065 4.924803 1.074660 0.000000 11 H 4.591527 4.914013 4.937073 1.073141 1.825274 12 C 3.614136 4.027720 4.268820 1.314994 2.089186 13 H 3.864232 4.513584 4.339467 2.069869 3.038279 14 C 3.553893 3.776451 4.463648 2.501347 2.750995 15 H 4.014126 3.952778 4.988383 2.615328 2.428295 16 H 4.430969 4.735299 5.308994 3.230811 3.571877 11 12 13 14 15 11 H 0.000000 12 C 2.092165 0.000000 13 H 2.415459 1.076052 0.000000 14 C 3.484980 1.511504 2.207226 0.000000 15 H 3.681017 2.124555 3.058552 1.083431 0.000000 16 H 4.120050 2.125517 2.480540 1.085097 1.742795 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 0.783182 1.128442 -0.163058 2 1 0 1.122644 1.217533 -1.187877 3 1 0 1.145712 2.002526 0.368111 4 6 0 1.403695 -0.105707 0.449824 5 1 0 1.323402 -0.194209 1.519258 6 6 0 2.022098 -1.042638 -0.234988 7 1 0 2.114647 -0.990153 -1.304343 8 1 0 2.472410 -1.892280 0.241429 9 6 0 -2.018193 -1.045284 -0.240926 10 1 0 -2.112408 -0.982670 -1.309615 11 1 0 -2.464637 -1.901162 0.227893 12 6 0 -1.402140 -0.112871 0.452107 13 1 0 -1.318894 -0.212550 1.520294 14 6 0 -0.788336 1.130879 -0.148703 15 1 0 -1.145779 1.240280 -1.165605 16 1 0 -1.138939 1.995759 0.404917 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2870615 2.4279900 1.8893105 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 220.1256785948 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) = -231.682474378 A.U. after 12 cycles Convg = 0.2236D-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 -0.002319292 -0.000635532 -0.000177351 2 1 0.000139270 -0.000181373 0.000013883 3 1 0.000302055 -0.000044491 0.000123494 4 6 -0.000302090 0.000643259 -0.000387863 5 1 -0.000116194 0.000045551 0.000114823 6 6 -0.002221254 0.001072538 0.000400868 7 1 -0.000435593 -0.000196992 -0.000034853 8 1 0.001197207 -0.000750879 -0.000057466 9 6 0.002200155 0.001128463 0.000476913 10 1 0.000544126 -0.000159245 -0.000041844 11 1 -0.001274946 -0.000802813 -0.000032400 12 6 0.000268481 0.000588333 -0.000303783 13 1 0.000115472 0.000047445 0.000121617 14 6 0.002411436 -0.000588028 -0.000150471 15 1 -0.000199599 -0.000081587 -0.000093780 16 1 -0.000309233 -0.000084651 0.000028214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411436 RMS 0.000803039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002219909 RMS 0.000403741 Search for a local minimum. Step number 7 out of a maximum of 98 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 6 7 DE= -7.36D-04 DEPred=-6.05D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 4.40D-01 DXNew= 2.4000D+00 1.3208D+00 Trust test= 1.22D+00 RLast= 4.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00373 0.01157 0.01319 0.02007 Eigenvalues --- 0.02886 0.03033 0.03183 0.03881 0.04488 Eigenvalues --- 0.04565 0.04699 0.05345 0.06123 0.07144 Eigenvalues --- 0.08191 0.09567 0.10153 0.10256 0.10763 Eigenvalues --- 0.12031 0.12286 0.13047 0.16000 0.16050 Eigenvalues --- 0.16402 0.19154 0.26804 0.29394 0.32241 Eigenvalues --- 0.35542 0.35593 0.35615 0.35658 0.36515 Eigenvalues --- 0.36539 0.36714 0.36729 0.36830 0.36845 Eigenvalues --- 0.60632 0.62617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.76226163D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.680859613622 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.91004 0.00000 0.00000 0.00209 0.08787 Point # 5 is marked for removal RFO step: Lambda=-7.72474269D-04 EMin= 1.50318833D-03 Iteration 1 RMS(Cart)= 0.04496500 RMS(Int)= 0.00898220 Iteration 2 RMS(Cart)= 0.01287753 RMS(Int)= 0.00036344 Iteration 3 RMS(Cart)= 0.00003615 RMS(Int)= 0.00036292 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036292 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04704 -0.00003 0.00000 -0.00006 -0.00006 2.04698 R2 2.05067 -0.00019 -0.00032 0.00006 -0.00026 2.05041 R3 2.85579 -0.00055 0.00015 -0.00208 -0.00187 2.85392 R4 2.96987 0.00222 0.00339 0.00685 0.01030 2.98016 R5 2.03352 -0.00012 -0.00009 -0.00046 -0.00055 2.03296 R6 2.48499 0.00002 0.00015 0.00038 0.00054 2.48553 R7 2.03077 0.00001 -0.00001 0.00021 0.00020 2.03096 R8 2.02796 0.00010 0.00009 0.00026 0.00035 2.02831 R9 7.63505 0.00154 -0.08891 0.37655 0.28759 7.92264 R10 2.03081 0.00001 -0.00002 0.00023 0.00021 2.03102 R11 2.02794 0.00010 0.00009 0.00026 0.00035 2.02829 R12 2.48498 0.00003 0.00015 0.00032 0.00051 2.48549 R13 2.03344 -0.00013 -0.00008 -0.00054 -0.00062 2.03282 R14 2.85633 -0.00058 0.00010 -0.00189 -0.00181 2.85452 R15 2.04739 -0.00016 -0.00009 -0.00037 -0.00046 2.04692 R16 2.05054 -0.00018 -0.00030 0.00005 -0.00025 2.05029 A1 1.86726 0.00010 -0.00006 0.00174 0.00168 1.86894 A2 1.89882 -0.00001 0.00000 0.00013 0.00021 1.89903 A3 1.89851 -0.00001 -0.00218 0.00046 -0.00151 1.89700 A4 1.89876 0.00017 0.00116 -0.00156 -0.00035 1.89842 A5 1.90535 -0.00025 -0.00208 -0.00554 -0.00765 1.89769 A6 1.99122 0.00001 0.00295 0.00467 0.00734 1.99856 A7 2.02592 0.00013 0.00079 -0.00065 -0.00008 2.02584 A8 2.16972 -0.00022 -0.00116 0.00152 0.00084 2.17057 A9 2.08752 0.00010 0.00033 -0.00090 -0.00079 2.08674 A10 2.12223 0.00027 -0.00002 0.00394 0.00311 2.12534 A11 2.12968 -0.00022 0.00019 -0.00055 -0.00069 2.12899 A12 1.08260 0.00006 0.02316 -0.07806 -0.05472 1.02788 A13 2.03118 -0.00005 -0.00021 -0.00324 -0.00233 2.02885 A14 1.65559 0.00026 -0.02512 0.07445 0.04965 1.70524 A15 2.00397 -0.00078 -0.00147 -0.00950 -0.01043 1.99354 A16 1.66001 0.00037 -0.02550 0.07909 0.05377 1.71378 A17 1.99972 -0.00086 -0.00111 -0.01328 -0.01374 1.98599 A18 1.08182 0.00004 0.02324 -0.07959 -0.05609 1.02573 A19 2.03134 -0.00007 -0.00022 -0.00322 -0.00228 2.02905 A20 2.12217 0.00032 -0.00001 0.00356 0.00279 2.12496 A21 2.12959 -0.00024 0.00020 -0.00019 -0.00043 2.12917 A22 2.08717 0.00009 0.00036 -0.00102 -0.00084 2.08634 A23 2.17028 -0.00021 -0.00121 0.00179 0.00098 2.17126 A24 2.02572 0.00012 0.00080 -0.00081 -0.00017 2.02555 A25 1.99153 -0.00002 0.00292 0.00481 0.00741 1.99893 A26 1.89810 -0.00001 -0.00219 -0.00033 -0.00223 1.89587 A27 1.90603 -0.00025 -0.00214 -0.00504 -0.00724 1.89879 A28 1.89885 -0.00001 0.00003 0.00054 0.00060 1.89945 A29 1.89848 0.00021 0.00118 -0.00187 -0.00055 1.89793 A30 1.86690 0.00010 -0.00001 0.00176 0.00175 1.86864 D1 2.91584 0.00025 -0.02705 0.09055 0.06358 2.97941 D2 -0.21987 0.00001 -0.03062 0.09768 0.06716 -0.15271 D3 0.88748 0.00005 -0.02763 0.08926 0.06165 0.94912 D4 -2.24823 -0.00019 -0.03120 0.09639 0.06524 -2.18300 D5 -1.24432 0.00024 -0.02787 0.09438 0.06678 -1.17754 D6 1.90315 0.00000 -0.03144 0.10151 0.07037 1.97352 D7 2.10433 -0.00007 0.00190 -0.01260 -0.01063 2.09370 D8 -0.01881 -0.00003 0.00154 -0.01631 -0.01477 -0.03357 D9 -2.05032 0.00000 0.00383 -0.01545 -0.01165 -2.06198 D10 -2.14705 -0.00010 -0.00041 -0.01333 -0.01365 -2.16070 D11 2.01300 -0.00006 -0.00076 -0.01704 -0.01779 1.99521 D12 -0.01852 -0.00003 0.00152 -0.01618 -0.01468 -0.03319 D13 -0.01887 -0.00006 0.00156 -0.01625 -0.01477 -0.03363 D14 -2.14200 -0.00002 0.00120 -0.01996 -0.01891 -2.16091 D15 2.10966 0.00001 0.00348 -0.01910 -0.01579 2.09387 D16 -0.01390 0.00035 0.00191 0.00261 0.00486 -0.00904 D17 3.11298 0.00099 0.00649 0.01460 0.02107 3.13405 D18 -1.36895 0.00014 0.01731 -0.03743 -0.02015 -1.38910 D19 3.13377 0.00010 -0.00177 0.00997 0.00856 -3.14085 D20 -0.02254 0.00074 0.00281 0.02196 0.02477 0.00224 D21 1.77872 -0.00011 0.01363 -0.03007 -0.01645 1.76228 D22 2.14380 0.00013 0.00566 -0.02846 -0.02180 2.12200 D23 -2.00814 -0.00006 -0.00715 0.00971 0.00240 -2.00574 D24 -0.00716 -0.00001 0.00059 -0.00614 -0.00550 -0.01267 D25 -0.00961 -0.00002 0.00080 -0.00921 -0.00840 -0.01801 D26 2.12163 -0.00021 -0.01201 0.02896 0.01581 2.13744 D27 -2.16058 -0.00016 -0.00427 0.01310 0.00790 -2.15268 D28 -2.13968 0.00019 0.01352 -0.04630 -0.03167 -2.17135 D29 -0.00844 -0.00001 0.00071 -0.00813 -0.00746 -0.01591 D30 1.99253 0.00004 0.00845 -0.02398 -0.01537 1.97716 D31 -1.77164 0.00018 -0.01424 0.03711 0.02275 -1.74889 D32 1.37609 -0.00008 -0.01791 0.04447 0.02645 1.40255 D33 -3.13215 -0.00014 0.00163 -0.00852 -0.00730 -3.13945 D34 0.01559 -0.00039 -0.00204 -0.00115 -0.00360 0.01199 D35 0.02397 -0.00078 -0.00293 -0.02073 -0.02369 0.00028 D36 -3.11148 -0.00103 -0.00660 -0.01337 -0.01999 -3.13147 D37 -1.88388 0.00001 0.02987 -0.08681 -0.05731 -1.94118 D38 0.23885 -0.00003 0.02904 -0.08358 -0.05471 0.18414 D39 2.26663 0.00019 0.02970 -0.08221 -0.05260 2.21403 D40 1.26366 -0.00024 0.02631 -0.07968 -0.05372 1.20994 D41 -2.89680 -0.00028 0.02548 -0.07645 -0.05112 -2.94792 D42 -0.86902 -0.00005 0.02614 -0.07508 -0.04902 -0.91803 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.249030 0.001800 NO RMS Displacement 0.053688 0.001200 NO Predicted change in Energy=-4.088668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786363 1.088349 0.256790 2 1 0 -1.119941 1.096529 1.287328 3 1 0 -1.145838 2.003618 -0.201854 4 6 0 -1.415869 -0.088872 -0.449376 5 1 0 -1.288996 -0.122782 -1.517128 6 6 0 -2.097986 -1.038199 0.153512 7 1 0 -2.247164 -1.039148 1.217848 8 1 0 -2.535460 -1.855290 -0.387806 9 6 0 2.094449 -1.036794 0.173669 10 1 0 2.242476 -1.018486 1.238041 11 1 0 2.530201 -1.864837 -0.352155 12 6 0 1.415178 -0.096913 -0.446927 13 1 0 1.287129 -0.151621 -1.513600 14 6 0 0.790511 1.096912 0.235956 15 1 0 1.149723 1.143307 1.256791 16 1 0 1.128582 1.999697 -0.261875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083213 0.000000 3 H 1.085032 1.743887 0.000000 4 C 1.510232 2.123415 2.124312 0.000000 5 H 2.205961 3.062723 2.504400 1.075798 0.000000 6 C 2.500646 2.607522 3.207105 1.315286 2.069660 7 H 2.753873 2.415900 3.533680 2.091342 3.039393 8 H 3.484230 3.677364 4.105704 2.092249 2.414669 9 C 3.580812 4.015421 4.459213 3.689048 3.891260 10 H 3.817783 3.972602 4.763096 4.134616 4.567771 11 H 4.482378 4.978065 5.338614 4.328391 4.356395 12 C 2.597469 3.295266 3.321310 2.831060 2.908360 13 H 2.995192 3.898341 3.505006 2.905634 2.576288 14 C 1.577034 2.180645 2.182485 2.596898 2.980823 15 H 2.179783 2.270352 2.852610 3.318364 3.904479 16 H 2.183250 2.876038 2.275215 3.297197 3.453296 6 7 8 9 10 6 C 0.000000 7 H 1.074740 0.000000 8 H 1.073335 1.824097 0.000000 9 C 4.192483 4.465413 4.735108 0.000000 10 H 4.473946 4.489732 5.115886 1.074772 0.000000 11 H 4.728545 5.096066 5.065795 1.073325 1.824231 12 C 3.686308 4.131831 4.324688 1.315266 2.091132 13 H 3.876117 4.554090 4.333831 2.069341 3.039024 14 C 3.592897 3.841137 4.490731 2.501366 2.754503 15 H 4.064948 4.037755 5.027610 2.611225 2.422356 16 H 4.451078 4.777009 5.319961 3.216033 3.549639 11 12 13 14 15 11 H 0.000000 12 C 2.092323 0.000000 13 H 2.414393 1.075723 0.000000 14 C 3.484875 1.510548 2.205994 0.000000 15 H 3.680130 2.123974 3.061174 1.083186 0.000000 16 H 4.111850 2.124183 2.494017 1.084964 1.743616 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 0.784211 1.113105 -0.154527 2 1 0 1.115098 1.212723 -1.181143 3 1 0 1.143621 1.984904 0.382208 4 6 0 1.417168 -0.120832 0.443442 5 1 0 1.293117 -0.249033 1.504346 6 6 0 2.099018 -1.012163 -0.242551 7 1 0 2.245430 -0.918950 -1.303184 8 1 0 2.539020 -1.873135 0.223468 9 6 0 -2.093453 -1.015682 -0.252157 10 1 0 -2.244271 -0.903759 -1.310392 11 1 0 -2.526698 -1.887591 0.199617 12 6 0 -1.413862 -0.133147 0.447281 13 1 0 -1.282966 -0.281564 1.504645 14 6 0 -0.792613 1.117276 -0.129126 15 1 0 -1.154541 1.252998 -1.140995 16 1 0 -1.130628 1.972068 0.447263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4530451 2.3185356 1.8383222 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 219.2698524009 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) = -231.682915848 A.U. after 11 cycles Convg = 0.2788D-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 -0.000226243 -0.000151113 0.000028476 2 1 0.000092787 -0.000101033 -0.000026527 3 1 -0.000035122 0.000144346 0.000182212 4 6 0.000376847 0.000252296 -0.000297967 5 1 0.000133620 -0.000164916 -0.000008715 6 6 -0.000866101 -0.000055993 0.000375441 7 1 0.000045937 -0.000035726 -0.000098933 8 1 0.000137973 0.000046738 -0.000181000 9 6 0.000844143 0.000027392 0.000534191 10 1 0.000152107 0.000025889 -0.000118890 11 1 -0.000279426 -0.000038295 -0.000158683 12 6 -0.000405218 0.000108022 -0.000103262 13 1 -0.000139682 -0.000164288 0.000007531 14 6 0.000208923 -0.000029418 -0.000153394 15 1 -0.000073504 0.000079636 -0.000013386 16 1 0.000032958 0.000056462 0.000032904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866101 RMS 0.000246236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000310517 RMS 0.000108438 Search for a local minimum. Step number 8 out of a maximum of 98 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 7 8 DE= -4.41D-04 DEPred=-4.09D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 3.82D-01 DXNew= 2.4000D+00 1.1468D+00 Trust test= 1.08D+00 RLast= 3.82D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00374 0.01155 0.01277 0.02014 Eigenvalues --- 0.02849 0.02993 0.03118 0.03830 0.04063 Eigenvalues --- 0.04256 0.04532 0.05349 0.06106 0.07279 Eigenvalues --- 0.08082 0.09616 0.10392 0.10505 0.10798 Eigenvalues --- 0.11910 0.12013 0.13139 0.15856 0.15999 Eigenvalues --- 0.16059 0.19262 0.26332 0.29435 0.32089 Eigenvalues --- 0.35535 0.35594 0.35615 0.35654 0.36515 Eigenvalues --- 0.36538 0.36714 0.36737 0.36830 0.36843 Eigenvalues --- 0.60901 0.62216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.25970910D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00461 0.82736 -0.73402 -0.05479 -0.04316 Iteration 1 RMS(Cart)= 0.05603768 RMS(Int)= 0.00996327 Iteration 2 RMS(Cart)= 0.01426865 RMS(Int)= 0.00137733 Iteration 3 RMS(Cart)= 0.00005131 RMS(Int)= 0.00137708 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137708 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04698 -0.00005 0.00008 -0.00024 -0.00017 2.04681 R2 2.05041 0.00006 0.00026 0.00039 0.00064 2.05106 R3 2.85392 -0.00004 0.00139 -0.00241 -0.00053 2.85339 R4 2.98016 0.00003 -0.00104 -0.00059 -0.00062 2.97954 R5 2.03296 0.00003 -0.00011 0.00012 0.00001 2.03298 R6 2.48553 0.00028 -0.00022 0.00081 0.00116 2.48669 R7 2.03096 -0.00010 0.00024 -0.00041 -0.00017 2.03080 R8 2.02831 0.00000 0.00018 -0.00015 0.00003 2.02833 R9 7.92264 0.00031 0.27153 0.02447 0.29498 8.21763 R10 2.03102 -0.00010 0.00024 -0.00037 -0.00013 2.03089 R11 2.02829 -0.00001 0.00018 -0.00017 0.00001 2.02830 R12 2.48549 0.00031 -0.00022 0.00073 0.00112 2.48661 R13 2.03282 0.00002 -0.00013 0.00007 -0.00006 2.03276 R14 2.85452 -0.00005 0.00142 -0.00195 -0.00018 2.85434 R15 2.04692 -0.00003 -0.00017 0.00001 -0.00016 2.04677 R16 2.05029 0.00004 0.00025 0.00033 0.00058 2.05087 A1 1.86894 -0.00003 0.00062 -0.00026 0.00060 1.86954 A2 1.89903 0.00005 0.00083 -0.00112 -0.00078 1.89825 A3 1.89700 0.00004 0.00085 0.00121 0.00145 1.89844 A4 1.89842 0.00007 -0.00038 0.00000 -0.00112 1.89730 A5 1.89769 -0.00007 -0.00049 0.00029 -0.00074 1.89695 A6 1.99856 -0.00006 -0.00128 -0.00014 0.00061 1.99918 A7 2.02584 0.00010 -0.00125 0.00099 -0.00038 2.02546 A8 2.17057 -0.00006 0.00298 -0.00217 0.00100 2.17157 A9 2.08674 -0.00004 -0.00172 0.00115 -0.00069 2.08605 A10 2.12534 0.00004 0.00163 0.00067 0.00673 2.13207 A11 2.12899 -0.00011 0.00189 -0.00375 -0.00450 2.12449 A12 1.02788 -0.00006 -0.06193 -0.00485 -0.06839 0.95949 A13 2.02885 0.00007 -0.00345 0.00308 -0.00224 2.02661 A14 1.70524 0.00006 0.06429 -0.00054 0.06252 1.76776 A15 1.99354 -0.00011 -0.00482 0.00346 -0.00097 1.99256 A16 1.71378 0.00027 0.06595 0.00375 0.06803 1.78181 A17 1.98599 -0.00026 -0.00626 0.00012 -0.00529 1.98069 A18 1.02573 -0.00013 -0.06233 -0.00657 -0.07043 0.95530 A19 2.02905 0.00003 -0.00344 0.00318 -0.00198 2.02707 A20 2.12496 0.00014 0.00155 -0.00003 0.00631 2.13127 A21 2.12917 -0.00017 0.00196 -0.00315 -0.00433 2.12483 A22 2.08634 -0.00006 -0.00177 0.00109 -0.00056 2.08578 A23 2.17126 -0.00003 0.00301 -0.00192 0.00079 2.17205 A24 2.02555 0.00008 -0.00124 0.00081 -0.00031 2.02524 A25 1.99893 -0.00009 -0.00131 0.00056 0.00112 2.00005 A26 1.89587 0.00006 0.00069 0.00031 0.00054 1.89640 A27 1.89879 -0.00007 -0.00044 0.00109 0.00004 1.89883 A28 1.89945 0.00000 0.00104 -0.00098 -0.00063 1.89882 A29 1.89793 0.00013 -0.00047 -0.00052 -0.00145 1.89648 A30 1.86864 -0.00004 0.00065 -0.00052 0.00035 1.86899 D1 2.97941 0.00010 0.07586 0.01199 0.08756 3.06697 D2 -0.15271 0.00012 0.07911 0.01474 0.09362 -0.05909 D3 0.94912 0.00007 0.07488 0.01291 0.08789 1.03702 D4 -2.18300 0.00009 0.07813 0.01566 0.09395 -2.08905 D5 -1.17754 0.00015 0.07670 0.01263 0.08927 -1.08828 D6 1.97352 0.00017 0.07995 0.01538 0.09533 2.06885 D7 2.09370 -0.00006 -0.00536 -0.01870 -0.02405 2.06966 D8 -0.03357 -0.00005 -0.00634 -0.01805 -0.02440 -0.05797 D9 -2.06198 -0.00001 -0.00721 -0.01819 -0.02512 -2.08710 D10 -2.16070 -0.00011 -0.00447 -0.01820 -0.02295 -2.18365 D11 1.99521 -0.00010 -0.00545 -0.01754 -0.02330 1.97190 D12 -0.03319 -0.00006 -0.00632 -0.01768 -0.02403 -0.05722 D13 -0.03363 -0.00012 -0.00621 -0.01807 -0.02454 -0.05817 D14 -2.16091 -0.00011 -0.00719 -0.01742 -0.02489 -2.18580 D15 2.09387 -0.00006 -0.00805 -0.01756 -0.02562 2.06825 D16 -0.00904 -0.00006 0.00084 -0.00286 -0.00324 -0.01228 D17 3.13405 0.00005 0.00102 -0.00176 -0.00075 3.13329 D18 -1.38910 -0.00007 -0.03775 0.00199 -0.03494 -1.42404 D19 -3.14085 -0.00005 0.00420 -0.00002 0.00301 -3.13784 D20 0.00224 0.00007 0.00437 0.00108 0.00550 0.00773 D21 1.76228 -0.00005 -0.03439 0.00484 -0.02869 1.73359 D22 2.12200 0.00000 -0.02005 -0.00807 -0.03264 2.08936 D23 -2.00574 0.00009 0.01139 -0.00190 0.00682 -1.99892 D24 -0.01267 -0.00002 -0.00234 -0.00708 -0.00904 -0.02171 D25 -0.01801 -0.00003 -0.00340 -0.01029 -0.01372 -0.03172 D26 2.13744 0.00006 0.02804 -0.00412 0.02574 2.16318 D27 -2.15268 -0.00005 0.01431 -0.00931 0.00988 -2.14280 D28 -2.17135 -0.00010 -0.03452 -0.01520 -0.05177 -2.22312 D29 -0.01591 -0.00001 -0.00308 -0.00903 -0.01231 -0.02822 D30 1.97716 -0.00012 -0.01680 -0.01422 -0.02817 1.94899 D31 -1.74889 0.00017 0.03689 0.00213 0.03785 -1.71103 D32 1.40255 0.00019 0.04035 0.00552 0.04469 1.44724 D33 -3.13945 -0.00001 -0.00377 0.00179 -0.00096 -3.14041 D34 0.01199 0.00000 -0.00031 0.00517 0.00587 0.01786 D35 0.00028 -0.00014 -0.00397 0.00042 -0.00364 -0.00335 D36 -3.13147 -0.00012 -0.00051 0.00380 0.00320 -3.12827 D37 -1.94118 -0.00015 -0.07403 0.00106 -0.07306 -2.01424 D38 0.18414 -0.00013 -0.07327 0.00111 -0.07207 0.11207 D39 2.21403 -0.00010 -0.07218 -0.00034 -0.07279 2.14124 D40 1.20994 -0.00014 -0.07068 0.00433 -0.06643 1.14351 D41 -2.94792 -0.00012 -0.06992 0.00438 -0.06544 -3.01336 D42 -0.91803 -0.00009 -0.06884 0.00293 -0.06616 -0.98420 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.280359 0.001800 NO RMS Displacement 0.064139 0.001200 NO Predicted change in Energy=-1.291361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784711 1.065938 0.275101 2 1 0 -1.109731 1.056686 1.308268 3 1 0 -1.151188 1.987036 -0.166832 4 6 0 -1.417716 -0.101406 -0.443621 5 1 0 -1.229502 -0.163554 -1.501009 6 6 0 -2.177069 -1.007560 0.134186 7 1 0 -2.395523 -0.984369 1.186143 8 1 0 -2.611842 -1.816812 -0.420935 9 6 0 2.171382 -1.005717 0.167821 10 1 0 2.388329 -0.949095 1.218874 11 1 0 2.603569 -1.834163 -0.360312 12 6 0 1.415948 -0.115749 -0.439429 13 1 0 1.225093 -0.213658 -1.493516 14 6 0 0.791517 1.080535 0.239143 15 1 0 1.160755 1.137179 1.255787 16 1 0 1.121319 1.980179 -0.270451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083124 0.000000 3 H 1.085372 1.744474 0.000000 4 C 1.509949 2.122533 2.123497 0.000000 5 H 2.205460 3.065186 2.532034 1.075804 0.000000 6 C 2.501582 2.603612 3.179725 1.315901 2.069805 7 H 2.761969 2.415385 3.494018 2.095678 3.042060 8 H 3.483263 3.674708 4.082566 2.090232 2.410537 9 C 3.611337 4.039781 4.484199 3.751435 3.880754 10 H 3.875468 4.033308 4.803044 4.238920 4.593859 11 H 4.504972 4.992971 5.360708 4.379511 4.334115 12 C 2.598045 3.287568 3.329595 2.833703 2.850902 13 H 2.967268 3.862016 3.499979 2.845930 2.455118 14 C 1.576706 2.181361 2.181894 2.596894 2.942856 15 H 2.179830 2.272518 2.844501 3.327250 3.873649 16 H 2.183212 2.884922 2.274879 3.287808 3.411191 6 7 8 9 10 6 C 0.000000 7 H 1.074651 0.000000 8 H 1.073348 1.822761 0.000000 9 C 4.348581 4.679109 4.887100 0.000000 10 H 4.692848 4.784094 5.333255 1.074701 0.000000 11 H 4.876709 5.301377 5.215791 1.073328 1.823047 12 C 3.746215 4.233710 4.372305 1.315856 2.095222 13 H 3.854140 4.569839 4.294485 2.069507 3.041552 14 C 3.630931 3.913804 4.518094 2.502312 2.762079 15 H 4.122980 4.141610 5.076411 2.607113 2.420917 16 H 4.468745 4.824769 5.326939 3.195355 3.521938 11 12 13 14 15 11 H 0.000000 12 C 2.090370 0.000000 13 H 2.410473 1.075691 0.000000 14 C 3.484012 1.510454 2.205682 0.000000 15 H 3.677276 2.123372 3.063914 1.083102 0.000000 16 H 4.093207 2.123270 2.513877 1.085272 1.744021 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 0.781425 1.098473 -0.142392 2 1 0 1.101990 1.211742 -1.170772 3 1 0 1.148037 1.962004 0.403450 4 6 0 1.419778 -0.143850 0.431267 5 1 0 1.236260 -0.330542 1.474733 6 6 0 2.178366 -0.973815 -0.252324 7 1 0 2.392223 -0.826376 -1.295109 8 1 0 2.617093 -1.841754 0.201853 9 6 0 -2.170185 -0.978548 -0.267813 10 1 0 -2.391785 -0.799071 -1.303991 11 1 0 -2.598488 -1.864467 0.160832 12 6 0 -1.413845 -0.164458 0.436945 13 1 0 -1.218244 -0.385356 1.471379 14 6 0 -0.794658 1.104920 -0.098552 15 1 0 -1.168399 1.279998 -1.099939 16 1 0 -1.123983 1.937492 0.514786 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6619608 2.2225065 1.7927172 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 218.6725970252 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) = -231.683052106 A.U. after 12 cycles Convg = 0.2630D-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 0.000257998 -0.000169359 0.000144565 2 1 -0.000000152 0.000007029 -0.000003016 3 1 0.000044389 0.000128204 0.000208729 4 6 -0.000150418 0.000106028 0.000203456 5 1 -0.000353646 -0.000142190 0.000153202 6 6 -0.000242560 -0.000489917 -0.000592382 7 1 0.000590271 0.000392399 -0.000045255 8 1 -0.000230359 0.000067754 -0.000150441 9 6 0.000230002 -0.000415624 -0.000358213 10 1 -0.000244938 0.000507164 -0.000138090 11 1 -0.000010633 -0.000103590 -0.000084884 12 6 0.000079489 -0.000045094 0.000651762 13 1 0.000328563 -0.000145912 0.000206447 14 6 -0.000287184 0.000008950 -0.000126959 15 1 0.000035805 0.000311687 -0.000014305 16 1 -0.000046628 -0.000017529 -0.000054617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651762 RMS 0.000257098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000523724 RMS 0.000182125 Search for a local minimum. Step number 9 out of a maximum of 98 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 8 9 DE= -1.36D-04 DEPred=-1.29D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 4.48D-01 DXNew= 2.4000D+00 1.3449D+00 Trust test= 1.06D+00 RLast= 4.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00397 0.01228 0.01258 0.02023 Eigenvalues --- 0.02795 0.02939 0.03117 0.03781 0.03878 Eigenvalues --- 0.03938 0.04518 0.05341 0.06088 0.07410 Eigenvalues --- 0.08413 0.09624 0.10534 0.10926 0.10981 Eigenvalues --- 0.11592 0.11696 0.13296 0.15355 0.15998 Eigenvalues --- 0.16124 0.19420 0.26462 0.29463 0.32110 Eigenvalues --- 0.35537 0.35595 0.35615 0.35653 0.36515 Eigenvalues --- 0.36578 0.36714 0.36737 0.36830 0.36854 Eigenvalues --- 0.61176 0.61941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01550482D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.38316 0.51779 0.76858 -0.65968 -0.00986 Iteration 1 RMS(Cart)= 0.00578380 RMS(Int)= 0.00082573 Iteration 2 RMS(Cart)= 0.00001487 RMS(Int)= 0.00082566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082566 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04681 0.00000 0.00016 -0.00016 0.00000 2.04680 R2 2.05106 0.00001 -0.00031 0.00031 0.00001 2.05106 R3 2.85339 0.00023 0.00179 -0.00188 0.00027 2.85366 R4 2.97954 -0.00014 -0.00006 -0.00051 0.00020 2.97975 R5 2.03298 -0.00020 -0.00011 -0.00013 -0.00024 2.03274 R6 2.48669 -0.00050 -0.00083 0.00033 -0.00007 2.48663 R7 2.03080 -0.00016 0.00034 -0.00045 -0.00011 2.03069 R8 2.02833 0.00012 0.00011 0.00000 0.00011 2.02844 R9 8.21763 0.00023 -0.00105 0.02234 0.02052 8.23814 R10 2.03089 -0.00016 0.00031 -0.00042 -0.00011 2.03078 R11 2.02830 0.00012 0.00013 -0.00002 0.00011 2.02840 R12 2.48661 -0.00043 -0.00081 0.00025 -0.00011 2.48650 R13 2.03276 -0.00025 -0.00007 -0.00022 -0.00028 2.03248 R14 2.85434 0.00019 0.00156 -0.00142 0.00042 2.85476 R15 2.04677 0.00002 -0.00006 0.00006 0.00000 2.04677 R16 2.05087 0.00000 -0.00027 0.00026 0.00000 2.05086 A1 1.86954 -0.00003 -0.00012 -0.00051 -0.00047 1.86907 A2 1.89825 0.00007 0.00086 -0.00070 -0.00019 1.89807 A3 1.89844 -0.00014 -0.00114 0.00144 -0.00004 1.89840 A4 1.89730 -0.00006 0.00053 -0.00027 -0.00019 1.89710 A5 1.89695 -0.00003 -0.00020 -0.00011 -0.00070 1.89626 A6 1.99918 0.00018 0.00006 0.00010 0.00146 2.00064 A7 2.02546 0.00025 -0.00032 0.00094 0.00049 2.02595 A8 2.17157 0.00012 0.00112 -0.00095 0.00042 2.17199 A9 2.08605 -0.00037 -0.00077 -0.00003 -0.00093 2.08512 A10 2.13207 -0.00048 -0.00340 -0.00037 -0.00110 2.13097 A11 2.12449 0.00019 0.00486 -0.00281 0.00051 2.12501 A12 0.95949 0.00007 0.00255 -0.00383 -0.00222 0.95727 A13 2.02661 0.00029 -0.00142 0.00318 0.00059 2.02721 A14 1.76776 -0.00052 -0.00056 -0.00062 -0.00194 1.76582 A15 1.99256 0.00028 -0.00018 0.00369 0.00403 1.99659 A16 1.78181 -0.00015 -0.00318 0.00446 0.00031 1.78212 A17 1.98069 0.00003 0.00179 -0.00021 0.00231 1.98301 A18 0.95530 -0.00005 0.00366 -0.00603 -0.00326 0.95204 A19 2.02707 0.00022 -0.00158 0.00325 0.00055 2.02762 A20 2.13127 -0.00033 -0.00317 -0.00133 -0.00170 2.12958 A21 2.12483 0.00011 0.00480 -0.00192 0.00115 2.12598 A22 2.08578 -0.00041 -0.00087 -0.00006 -0.00096 2.08482 A23 2.17205 0.00022 0.00124 -0.00073 0.00054 2.17259 A24 2.02524 0.00019 -0.00033 0.00075 0.00039 2.02563 A25 2.00005 0.00011 -0.00030 0.00083 0.00174 2.00179 A26 1.89640 -0.00008 -0.00064 0.00049 -0.00042 1.89598 A27 1.89883 -0.00002 -0.00071 0.00077 -0.00037 1.89846 A28 1.89882 -0.00003 0.00092 -0.00055 -0.00007 1.89875 A29 1.89648 0.00006 0.00068 -0.00087 -0.00049 1.89599 A30 1.86899 -0.00005 0.00009 -0.00077 -0.00053 1.86845 D1 3.06697 -0.00010 -0.00762 0.01117 0.00341 3.07038 D2 -0.05909 -0.00009 -0.00804 0.01373 0.00557 -0.05352 D3 1.03702 -0.00007 -0.00823 0.01230 0.00417 1.04118 D4 -2.08905 -0.00006 -0.00866 0.01486 0.00633 -2.08272 D5 -1.08828 -0.00012 -0.00842 0.01257 0.00421 -1.08406 D6 2.06885 -0.00011 -0.00884 0.01513 0.00638 2.07523 D7 2.06966 -0.00011 0.01245 -0.02140 -0.00888 2.06078 D8 -0.05797 -0.00009 0.01196 -0.02162 -0.00966 -0.06764 D9 -2.08710 0.00002 0.01261 -0.02138 -0.00860 -2.09570 D10 -2.18365 -0.00024 0.01157 -0.02128 -0.00984 -2.19349 D11 1.97190 -0.00022 0.01107 -0.02149 -0.01062 1.96128 D12 -0.05722 -0.00011 0.01172 -0.02126 -0.00956 -0.06678 D13 -0.05817 -0.00021 0.01216 -0.02164 -0.00961 -0.06778 D14 -2.18580 -0.00019 0.01166 -0.02185 -0.01039 -2.19620 D15 2.06825 -0.00008 0.01231 -0.02162 -0.00933 2.05892 D16 -0.01228 -0.00011 -0.00015 -0.00009 -0.00097 -0.01326 D17 3.13329 -0.00008 -0.00018 -0.00127 -0.00130 3.13199 D18 -1.42404 0.00021 -0.00131 0.00336 0.00259 -1.42145 D19 -3.13784 -0.00010 -0.00058 0.00255 0.00125 -3.13659 D20 0.00773 -0.00008 -0.00062 0.00136 0.00092 0.00866 D21 1.73359 0.00021 -0.00175 0.00600 0.00481 1.73840 D22 2.08936 -0.00030 0.00924 -0.01189 -0.00533 2.08403 D23 -1.99892 -0.00011 0.00326 -0.00492 -0.00310 -2.00202 D24 -0.02171 0.00000 0.00446 -0.00819 -0.00358 -0.02529 D25 -0.03172 -0.00006 0.00684 -0.01261 -0.00577 -0.03750 D26 2.16318 0.00013 0.00087 -0.00565 -0.00354 2.15964 D27 -2.14280 0.00024 0.00207 -0.00891 -0.00402 -2.14682 D28 -2.22312 -0.00021 0.01208 -0.01820 -0.00743 -2.23056 D29 -0.02822 -0.00002 0.00611 -0.01124 -0.00520 -0.03342 D30 1.94899 0.00009 0.00730 -0.01450 -0.00569 1.94331 D31 -1.71103 0.00001 -0.00276 0.00251 -0.00096 -1.71199 D32 1.44724 0.00001 -0.00345 0.00563 0.00146 1.44869 D33 -3.14041 0.00000 -0.00052 -0.00051 -0.00038 -3.14079 D34 0.01786 -0.00001 -0.00122 0.00262 0.00203 0.01990 D35 -0.00335 -0.00005 -0.00036 0.00025 -0.00031 -0.00367 D36 -3.12827 -0.00005 -0.00105 0.00338 0.00210 -3.12616 D37 -2.01424 0.00012 -0.00200 0.00402 0.00189 -2.01235 D38 0.11207 0.00007 -0.00236 0.00480 0.00249 0.11456 D39 2.14124 0.00003 -0.00138 0.00311 0.00155 2.14279 D40 1.14351 0.00012 -0.00267 0.00705 0.00425 1.14776 D41 -3.01336 0.00007 -0.00304 0.00784 0.00484 -3.00852 D42 -0.98420 0.00003 -0.00205 0.00614 0.00390 -0.98029 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.017487 0.001800 NO RMS Displacement 0.005784 0.001200 NO Predicted change in Energy=-1.983177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784113 1.062985 0.278148 2 1 0 -1.105115 1.048810 1.312513 3 1 0 -1.152678 1.986208 -0.157579 4 6 0 -1.420529 -0.100804 -0.443619 5 1 0 -1.234196 -0.160273 -1.501365 6 6 0 -2.182875 -1.006235 0.131296 7 1 0 -2.400444 -0.984778 1.183415 8 1 0 -2.620976 -1.812235 -0.426048 9 6 0 2.176392 -1.004360 0.169876 10 1 0 2.392483 -0.943423 1.220802 11 1 0 2.611453 -1.833012 -0.355684 12 6 0 1.418174 -0.117918 -0.438936 13 1 0 1.228170 -0.219206 -1.492704 14 6 0 0.792054 1.079696 0.236222 15 1 0 1.164569 1.142255 1.251324 16 1 0 1.118262 1.977759 -0.278444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083122 0.000000 3 H 1.085375 1.744175 0.000000 4 C 1.510093 2.122521 2.123484 0.000000 5 H 2.205811 3.065363 2.533730 1.075678 0.000000 6 C 2.501954 2.603852 3.177966 1.315866 2.069112 7 H 2.761407 2.414545 3.490264 2.094966 3.041050 8 H 3.483798 3.675052 4.081194 2.090545 2.410072 9 C 3.612510 4.036015 4.487029 3.759073 3.890712 10 H 3.873633 4.026239 4.801129 4.244923 4.601774 11 H 4.507596 4.990056 5.366039 4.389210 4.347374 12 C 2.599771 3.285698 3.334035 2.838759 2.857555 13 H 2.971400 3.862813 3.509252 2.851352 2.463087 14 C 1.576813 2.181423 2.181474 2.598324 2.943199 15 H 2.179613 2.272430 2.840228 3.331780 3.876590 16 H 2.183034 2.887472 2.274170 3.285296 3.405991 6 7 8 9 10 6 C 0.000000 7 H 1.074593 0.000000 8 H 1.073407 1.823099 0.000000 9 C 4.359438 4.687758 4.901278 0.000000 10 H 4.703708 4.793252 5.348058 1.074642 0.000000 11 H 4.889406 5.311068 5.232944 1.073386 1.823356 12 C 3.752576 4.238551 4.380139 1.315799 2.094151 13 H 3.859018 4.573244 4.300166 2.068759 3.040269 14 C 3.634875 3.918070 4.522239 2.502815 2.761119 15 H 4.132293 4.151891 5.086544 2.607925 2.420487 16 H 4.468737 4.826485 5.326138 3.195883 3.522029 11 12 13 14 15 11 H 0.000000 12 C 2.091028 0.000000 13 H 2.410531 1.075541 0.000000 14 C 3.484887 1.510676 2.206021 0.000000 15 H 3.678066 2.123518 3.063872 1.083103 0.000000 16 H 4.093601 2.123103 2.512601 1.085270 1.743675 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 0.780471 1.096486 -0.145252 2 1 0 1.096390 1.205967 -1.175476 3 1 0 1.149275 1.962466 0.395211 4 6 0 1.422848 -0.143028 0.430368 5 1 0 1.241864 -0.328052 1.474444 6 6 0 2.184215 -0.971846 -0.251456 7 1 0 2.396541 -0.825151 -1.294599 8 1 0 2.626728 -1.837115 0.204277 9 6 0 -2.175184 -0.976909 -0.269233 10 1 0 -2.396588 -0.792297 -1.304488 11 1 0 -2.605931 -1.863203 0.156321 12 6 0 -1.415802 -0.166954 0.436911 13 1 0 -1.220388 -0.392037 1.470323 14 6 0 -0.795501 1.103946 -0.094297 15 1 0 -1.173152 1.285505 -1.093060 16 1 0 -1.121018 1.933747 0.524798 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6753057 2.2139978 1.7883707 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 218.5841310769 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) = -231.683075568 A.U. after 9 cycles Convg = 0.4152D-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 0.000276131 -0.000277444 0.000182857 2 1 0.000016685 -0.000056232 0.000019519 3 1 0.000029382 0.000127632 0.000187942 4 6 -0.000103710 0.000181394 0.000001543 5 1 -0.000183079 -0.000087786 0.000034131 6 6 -0.000190072 -0.000413097 -0.000405828 7 1 0.000529767 0.000265895 0.000009385 8 1 -0.000193739 0.000129316 -0.000122842 9 6 0.000168731 -0.000303914 -0.000043667 10 1 -0.000106389 0.000381024 -0.000075666 11 1 -0.000106082 -0.000039400 -0.000088227 12 6 0.000008951 -0.000034718 0.000459994 13 1 0.000152555 -0.000093770 0.000086179 14 6 -0.000288872 -0.000038568 -0.000141267 15 1 0.000028837 0.000300539 0.000003691 16 1 -0.000039096 -0.000040871 -0.000107744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529767 RMS 0.000198435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000484079 RMS 0.000134385 Search for a local minimum. Step number 10 out of a maximum of 98 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 8 9 10 DE= -2.35D-05 DEPred=-1.98D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 4.26D-02 DXNew= 2.4000D+00 1.2779D-01 Trust test= 1.18D+00 RLast= 4.26D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00214 0.01207 0.01588 0.02021 Eigenvalues --- 0.02785 0.02922 0.03127 0.03755 0.03774 Eigenvalues --- 0.03920 0.04922 0.05339 0.06099 0.07051 Eigenvalues --- 0.08687 0.09638 0.10655 0.10929 0.10982 Eigenvalues --- 0.11585 0.12069 0.13220 0.15689 0.15997 Eigenvalues --- 0.19361 0.20787 0.26263 0.29468 0.32620 Eigenvalues --- 0.35532 0.35596 0.35615 0.35652 0.36513 Eigenvalues --- 0.36700 0.36716 0.36795 0.36830 0.39645 Eigenvalues --- 0.61183 0.65739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.73853713D-05. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -231.682474378473 Crem= 0.911D-03 DidBck=T Rises=F En-DIIS coefs: 0.73631 0.00137 0.00550 0.00091 0.25592 Point # 5 is marked for removal RFO step: Lambda=-3.51063105D-04 EMin= 2.93578936D-04 Iteration 1 RMS(Cart)= 0.07710951 RMS(Int)= 0.00295541 Iteration 2 RMS(Cart)= 0.00347615 RMS(Int)= 0.00109499 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00109499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109499 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04680 0.00001 0.00004 0.00024 0.00028 2.04708 R2 2.05106 0.00002 -0.00012 0.00030 0.00017 2.05123 R3 2.85366 0.00010 0.00005 0.00140 0.00103 2.85470 R4 2.97975 -0.00023 -0.00280 -0.00131 -0.00547 2.97428 R5 2.03274 -0.00006 0.00026 -0.00188 -0.00162 2.03112 R6 2.48663 -0.00031 -0.00040 -0.00057 -0.00176 2.48487 R7 2.03069 -0.00009 -0.00008 -0.00114 -0.00121 2.02947 R8 2.02844 0.00005 -0.00019 0.00087 0.00068 2.02912 R9 8.23814 0.00006 -0.23638 0.24138 0.00634 8.24449 R10 2.03078 -0.00007 -0.00009 -0.00089 -0.00098 2.02980 R11 2.02840 0.00003 -0.00018 0.00066 0.00048 2.02889 R12 2.48650 -0.00021 -0.00037 -0.00113 -0.00221 2.48428 R13 2.03248 -0.00010 0.00032 -0.00260 -0.00228 2.03020 R14 2.85476 0.00005 -0.00009 0.00397 0.00315 2.85791 R15 2.04677 0.00003 0.00024 0.00038 0.00062 2.04739 R16 2.05086 0.00001 -0.00011 0.00005 -0.00006 2.05081 A1 1.86907 -0.00002 -0.00062 -0.00460 -0.00570 1.86337 A2 1.89807 0.00009 0.00005 -0.00059 0.00064 1.89871 A3 1.89840 -0.00010 0.00022 0.00166 0.00255 1.90095 A4 1.89710 -0.00007 0.00051 -0.00244 -0.00080 1.89630 A5 1.89626 -0.00004 0.00293 -0.00937 -0.00498 1.89128 A6 2.00064 0.00013 -0.00298 0.01416 0.00734 2.00798 A7 2.02595 0.00017 0.00018 0.00608 0.00620 2.03214 A8 2.17199 0.00000 -0.00126 0.00258 0.00136 2.17335 A9 2.08512 -0.00018 0.00111 -0.00898 -0.00791 2.07721 A10 2.13097 -0.00039 -0.00266 -0.01260 -0.01736 2.11361 A11 2.12501 0.00015 0.00043 0.00485 0.00550 2.13051 A12 0.95727 0.00006 0.04961 -0.02599 0.02306 0.98033 A13 2.02721 0.00024 0.00219 0.00777 0.01183 2.03904 A14 1.76582 -0.00048 -0.04467 -0.02668 -0.07022 1.69560 A15 1.99659 0.00027 0.00246 0.05197 0.05510 2.05169 A16 1.78212 -0.00002 -0.04822 0.01598 -0.03147 1.75065 A17 1.98301 -0.00005 0.00528 0.01985 0.02513 2.00814 A18 0.95204 -0.00008 0.05088 -0.04492 0.00613 0.95817 A19 2.02762 0.00017 0.00213 0.00763 0.01097 2.03859 A20 2.12958 -0.00018 -0.00229 -0.02013 -0.02520 2.10438 A21 2.12598 0.00001 0.00013 0.01251 0.01424 2.14022 A22 2.08482 -0.00021 0.00110 -0.00957 -0.00868 2.07614 A23 2.17259 0.00009 -0.00127 0.00511 0.00416 2.17675 A24 2.02563 0.00012 0.00021 0.00407 0.00406 2.02970 A25 2.00179 0.00005 -0.00318 0.01841 0.01073 2.01252 A26 1.89598 -0.00003 0.00080 -0.00528 -0.00341 1.89257 A27 1.89846 -0.00004 0.00253 -0.00289 0.00106 1.89952 A28 1.89875 -0.00002 -0.00019 0.00078 0.00194 1.90069 A29 1.89599 0.00007 0.00075 -0.00649 -0.00438 1.89161 A30 1.86845 -0.00004 -0.00058 -0.00609 -0.00723 1.86122 D1 3.07038 -0.00006 -0.05999 0.07088 0.01119 3.08157 D2 -0.05352 -0.00006 -0.06453 0.09225 0.02764 -0.02587 D3 1.04118 -0.00005 -0.05955 0.07800 0.01804 1.05922 D4 -2.08272 -0.00005 -0.06409 0.09937 0.03450 -2.04822 D5 -1.08406 -0.00003 -0.06169 0.08231 0.02009 -1.06398 D6 2.07523 -0.00003 -0.06622 0.10368 0.03654 2.11177 D7 2.06078 -0.00013 0.01265 -0.15991 -0.14777 1.91301 D8 -0.06764 -0.00010 0.01446 -0.16955 -0.15509 -0.22273 D9 -2.09570 -0.00003 0.01332 -0.15788 -0.14524 -2.24094 D10 -2.19349 -0.00022 0.01364 -0.16959 -0.15586 -2.34935 D11 1.96128 -0.00020 0.01545 -0.17923 -0.16318 1.79810 D12 -0.06678 -0.00012 0.01431 -0.16755 -0.15333 -0.22011 D13 -0.06778 -0.00025 0.01444 -0.17012 -0.15565 -0.22343 D14 -2.19620 -0.00023 0.01625 -0.17976 -0.16297 -2.35916 D15 2.05892 -0.00015 0.01511 -0.16809 -0.15312 1.90581 D16 -0.01326 -0.00011 0.00061 -0.00649 -0.00502 -0.01827 D17 3.13199 -0.00008 -0.00543 -0.01157 -0.01676 3.11523 D18 -1.42145 0.00022 0.02293 0.04104 0.06377 -1.35769 D19 -3.13659 -0.00011 -0.00407 0.01541 0.01170 -3.12489 D20 0.00866 -0.00008 -0.01011 0.01033 -0.00005 0.00861 D21 1.73840 0.00022 0.01825 0.06295 0.08048 1.81888 D22 2.08403 -0.00022 0.02042 -0.09154 -0.06882 2.01521 D23 -2.00202 -0.00005 -0.00448 -0.05947 -0.06295 -2.06497 D24 -0.02529 -0.00002 0.00536 -0.06326 -0.05862 -0.08391 D25 -0.03750 -0.00007 0.00820 -0.09995 -0.09166 -0.12915 D26 2.15964 0.00010 -0.01670 -0.06788 -0.08579 2.07385 D27 -2.14682 0.00013 -0.00687 -0.07167 -0.08145 -2.22827 D28 -2.23056 -0.00018 0.03227 -0.12042 -0.08628 -2.31683 D29 -0.03342 -0.00001 0.00736 -0.08835 -0.08040 -0.11383 D30 1.94331 0.00002 0.01720 -0.09214 -0.07607 1.86724 D31 -1.71199 0.00005 -0.02396 0.00670 -0.01707 -1.72907 D32 1.44869 0.00004 -0.02888 0.03176 0.00249 1.45118 D33 -3.14079 -0.00001 0.00288 0.00052 0.00288 -3.13791 D34 0.01990 -0.00002 -0.00205 0.02558 0.02244 0.04234 D35 -0.00367 -0.00006 0.00908 0.00161 0.01089 0.00722 D36 -3.12616 -0.00008 0.00415 0.02667 0.03045 -3.09571 D37 -2.01235 0.00006 0.05327 0.04221 0.09601 -1.91633 D38 0.11456 0.00003 0.05199 0.04859 0.10050 0.21506 D39 2.14279 0.00002 0.05161 0.03825 0.09059 2.23338 D40 1.14776 0.00005 0.04849 0.06664 0.11523 1.26299 D41 -3.00852 0.00002 0.04722 0.07302 0.11971 -2.88881 D42 -0.98029 0.00001 0.04683 0.06267 0.10980 -0.87049 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.263595 0.001800 NO RMS Displacement 0.076977 0.001200 NO Predicted change in Energy=-1.264904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770022 1.036731 0.319781 2 1 0 -1.027726 0.942858 1.367755 3 1 0 -1.173778 1.985974 -0.018090 4 6 0 -1.443903 -0.075773 -0.448497 5 1 0 -1.316270 -0.065803 -1.515669 6 6 0 -2.190441 -1.011415 0.095845 7 1 0 -2.353053 -1.043991 1.156914 8 1 0 -2.670786 -1.771132 -0.491585 9 6 0 2.170735 -1.008384 0.214639 10 1 0 2.334096 -0.904150 1.271138 11 1 0 2.639338 -1.845478 -0.267426 12 6 0 1.431655 -0.137932 -0.436757 13 1 0 1.282596 -0.269131 -1.492580 14 6 0 0.797059 1.087348 0.182235 15 1 0 1.222512 1.243766 1.166280 16 1 0 1.068618 1.951982 -0.414764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083269 0.000000 3 H 1.085467 1.740686 0.000000 4 C 1.510640 2.123578 2.123444 0.000000 5 H 2.209716 3.068353 2.544176 1.074823 0.000000 6 C 2.502527 2.605541 3.167164 1.314935 2.062846 7 H 2.745211 2.397606 3.457168 2.083589 3.028938 8 H 3.486447 3.677300 4.071987 2.093165 2.406576 9 C 3.583518 3.920098 4.495120 3.791454 4.005200 10 H 3.782545 3.837006 4.724415 4.232804 4.668435 11 H 4.502852 4.888353 5.411289 4.453932 4.513556 12 C 2.607598 3.236190 3.387409 2.876254 2.953023 13 H 3.033672 3.871436 3.646010 2.925969 2.606910 14 C 1.573920 2.180865 2.175283 2.602419 2.945979 15 H 2.174768 2.279190 2.774132 3.385034 3.918320 16 H 2.181247 2.930932 2.277464 3.228884 3.312271 6 7 8 9 10 6 C 0.000000 7 H 1.073951 0.000000 8 H 1.073767 1.829545 0.000000 9 C 4.362794 4.621018 4.951854 0.000000 10 H 4.675922 4.690625 5.376587 1.074123 0.000000 11 H 4.914712 5.253103 5.315373 1.073640 1.829331 12 C 3.763803 4.205323 4.415923 1.314627 2.078075 13 H 3.890509 4.564884 4.345943 2.061525 3.024407 14 C 3.652044 3.926297 4.544325 2.506018 2.741214 15 H 4.228465 4.244830 5.195757 2.622389 2.420776 16 H 4.434400 4.811845 5.277369 3.220959 3.549815 11 12 13 14 15 11 H 0.000000 12 C 2.098306 0.000000 13 H 2.413840 1.074334 0.000000 14 C 3.492514 1.512340 2.209250 0.000000 15 H 3.688677 2.126630 3.059739 1.083430 0.000000 16 H 4.112126 2.121325 2.478067 1.085240 1.739240 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 0.760167 1.078121 -0.209938 2 1 0 1.002657 1.098406 -1.265522 3 1 0 1.164739 1.988170 0.221770 4 6 0 1.450279 -0.106139 0.425126 5 1 0 1.338497 -0.211123 1.488952 6 6 0 2.192730 -0.973735 -0.226869 7 1 0 2.339677 -0.891672 -1.287549 8 1 0 2.685091 -1.789049 0.268934 9 6 0 -2.169701 -0.983978 -0.282167 10 1 0 -2.349221 -0.768321 -1.318991 11 1 0 -2.627404 -1.870604 0.114200 12 6 0 -1.424835 -0.183803 0.447996 13 1 0 -1.259507 -0.426283 1.481467 14 6 0 -0.804901 1.104407 -0.045329 15 1 0 -1.245631 1.362639 -1.000784 16 1 0 -1.071335 1.898599 0.644610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6818136 2.1968501 1.7825635 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 218.3621273685 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) = -231.683407278 A.U. after 11 cycles Convg = 0.5567D-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 -0.000289030 -0.000966997 0.000584562 2 1 0.000371056 -0.001149755 0.000112656 3 1 0.000031085 0.000282546 0.000078712 4 6 0.000019031 0.001219560 -0.002465979 5 1 0.001460156 0.000686621 -0.001017723 6 6 -0.000272496 0.000866052 0.001571828 7 1 -0.000510138 -0.001722587 0.000459187 8 1 0.000376813 0.000250149 0.000505507 9 6 0.000000894 0.001804746 0.003672047 10 1 0.002110277 -0.001466695 0.000658117 11 1 -0.001555310 0.000043788 0.000062015 12 6 -0.000177279 -0.000265025 -0.002050749 13 1 -0.001478335 0.000575126 -0.001055402 14 6 0.000400869 0.000174540 -0.000491585 15 1 -0.000213742 0.000026132 0.000126338 16 1 -0.000273852 -0.000358202 -0.000749531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003672047 RMS 0.001087065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002579976 RMS 0.000779529 Search for a local minimum. Step number 11 out of a maximum of 98 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 10 11 DE= -3.32D-04 DEPred=-1.26D-04 R= 2.62D+00 SS= 1.41D+00 RLast= 6.05D-01 DXNew= 2.4000D+00 1.8156D+00 Trust test= 2.62D+00 RLast= 6.05D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00146 0.01207 0.01739 0.02023 Eigenvalues --- 0.02770 0.02911 0.03079 0.03740 0.03904 Eigenvalues --- 0.04142 0.05038 0.05329 0.06117 0.06867 Eigenvalues --- 0.09458 0.09726 0.10739 0.10917 0.11693 Eigenvalues --- 0.11760 0.12398 0.13649 0.15714 0.15991 Eigenvalues --- 0.19407 0.26016 0.29184 0.29476 0.33405 Eigenvalues --- 0.35539 0.35597 0.35618 0.35648 0.36513 Eigenvalues --- 0.36700 0.36715 0.36806 0.36830 0.48473 Eigenvalues --- 0.61150 1.61295 Eigenvalue 1 is 1.85D-05 Eigenvector: D14 D11 D13 D10 D8 1 0.27212 0.27195 0.26117 0.26099 0.26096 D15 D12 D7 D9 D41 1 0.25819 0.25802 0.25001 0.24703 -0.18286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.97799570D-05. Rare condition: small coef for last iteration: -0.300D+01 Matrix for removal 1 Erem= -231.682474378473 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-5.66703116D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.10423516 RMS(Int)= 0.01118225 Iteration 2 RMS(Cart)= 0.01229611 RMS(Int)= 0.00151111 Iteration 3 RMS(Cart)= 0.00011374 RMS(Int)= 0.00150772 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00150772 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04708 0.00012 0.00000 0.00046 0.00046 2.04754 R2 2.05123 0.00021 0.00000 0.00056 0.00056 2.05180 R3 2.85470 -0.00093 0.00000 0.00125 0.00148 2.85618 R4 2.97428 -0.00037 0.00000 -0.00971 -0.01085 2.96343 R5 2.03112 0.00119 0.00000 -0.00224 -0.00224 2.02888 R6 2.48487 0.00221 0.00000 -0.00215 -0.00279 2.48208 R7 2.02947 0.00058 0.00000 -0.00176 -0.00176 2.02772 R8 2.02912 -0.00062 0.00000 0.00092 0.00092 2.03004 R9 8.24449 -0.00077 0.00000 0.08327 0.08425 8.32873 R10 2.02980 0.00083 0.00000 -0.00129 -0.00129 2.02850 R11 2.02889 -0.00074 0.00000 0.00056 0.00056 2.02945 R12 2.48428 0.00258 0.00000 -0.00277 -0.00311 2.48118 R13 2.03020 0.00117 0.00000 -0.00332 -0.00332 2.02688 R14 2.85791 -0.00092 0.00000 0.00426 0.00320 2.86111 R15 2.04739 0.00003 0.00000 0.00098 0.00098 2.04836 R16 2.05081 0.00006 0.00000 0.00009 0.00009 2.05090 A1 1.86337 0.00028 0.00000 -0.00695 -0.00764 1.85573 A2 1.89871 0.00022 0.00000 0.00179 0.00383 1.90253 A3 1.90095 0.00022 0.00000 0.00396 0.00465 1.90560 A4 1.89630 -0.00008 0.00000 -0.00060 0.00077 1.89708 A5 1.89128 -0.00019 0.00000 -0.00741 -0.00496 1.88631 A6 2.00798 -0.00040 0.00000 0.00802 0.00242 2.01040 A7 2.03214 -0.00083 0.00000 0.00870 0.00800 2.04014 A8 2.17335 -0.00099 0.00000 0.00221 0.00336 2.17670 A9 2.07721 0.00182 0.00000 -0.01153 -0.01214 2.06507 A10 2.11361 0.00094 0.00000 -0.02415 -0.02451 2.08911 A11 2.13051 -0.00032 0.00000 0.00770 0.00675 2.13726 A12 0.98033 0.00022 0.00000 0.01784 0.01427 0.99459 A13 2.03904 -0.00062 0.00000 0.01635 0.01758 2.05661 A14 1.69560 0.00013 0.00000 -0.08983 -0.08838 1.60721 A15 2.05169 -0.00006 0.00000 0.08127 0.08276 2.13444 A16 1.75065 0.00185 0.00000 -0.02669 -0.02794 1.72271 A17 2.00814 -0.00130 0.00000 0.03276 0.03440 2.04254 A18 0.95817 -0.00022 0.00000 -0.00981 -0.01090 0.94727 A19 2.03859 -0.00077 0.00000 0.01543 0.01547 2.05406 A20 2.10438 0.00199 0.00000 -0.03341 -0.03381 2.07056 A21 2.14022 -0.00122 0.00000 0.01795 0.01827 2.15849 A22 2.07614 0.00183 0.00000 -0.01327 -0.01396 2.06218 A23 2.17675 -0.00101 0.00000 0.00766 0.00873 2.18548 A24 2.02970 -0.00082 0.00000 0.00485 0.00430 2.03400 A25 2.01252 -0.00057 0.00000 0.01246 0.00458 2.01710 A26 1.89257 0.00035 0.00000 -0.00517 -0.00276 1.88981 A27 1.89952 -0.00025 0.00000 0.00217 0.00417 1.90370 A28 1.90069 -0.00011 0.00000 0.00310 0.00520 1.90589 A29 1.89161 0.00043 0.00000 -0.00498 -0.00226 1.88934 A30 1.86122 0.00022 0.00000 -0.00924 -0.01022 1.85100 D1 3.08157 0.00054 0.00000 0.03535 0.03562 3.11718 D2 -0.02587 0.00033 0.00000 0.05736 0.05683 0.03096 D3 1.05922 0.00014 0.00000 0.04295 0.04220 1.10142 D4 -2.04822 -0.00008 0.00000 0.06496 0.06342 -1.98480 D5 -1.06398 0.00072 0.00000 0.04753 0.04641 -1.01757 D6 2.11177 0.00050 0.00000 0.06954 0.06763 2.17940 D7 1.91301 -0.00063 0.00000 -0.22280 -0.22373 1.68929 D8 -0.22273 -0.00035 0.00000 -0.23152 -0.23159 -0.45432 D9 -2.24094 -0.00066 0.00000 -0.21895 -0.22023 -2.46117 D10 -2.34935 -0.00028 0.00000 -0.23293 -0.23299 -2.58233 D11 1.79810 -0.00001 0.00000 -0.24164 -0.24085 1.55725 D12 -0.22011 -0.00032 0.00000 -0.22907 -0.22949 -0.44960 D13 -0.22343 -0.00080 0.00000 -0.23384 -0.23409 -0.45752 D14 -2.35916 -0.00053 0.00000 -0.24255 -0.24196 -2.60112 D15 1.90581 -0.00084 0.00000 -0.22998 -0.23060 1.67521 D16 -0.01827 0.00000 0.00000 -0.00555 -0.00528 -0.02356 D17 3.11523 0.00023 0.00000 -0.02056 -0.01974 3.09549 D18 -1.35769 0.00043 0.00000 0.08925 0.08968 -1.26801 D19 -3.12489 -0.00017 0.00000 0.01662 0.01584 -3.10905 D20 0.00861 0.00006 0.00000 0.00160 0.00139 0.00999 D21 1.81888 0.00026 0.00000 0.11142 0.11080 1.92968 D22 2.01521 0.00085 0.00000 -0.10810 -0.10757 1.90764 D23 -2.06497 0.00047 0.00000 -0.08937 -0.08898 -2.15395 D24 -0.08391 -0.00035 0.00000 -0.08758 -0.08798 -0.17189 D25 -0.12915 -0.00016 0.00000 -0.13757 -0.13750 -0.26666 D26 2.07385 -0.00054 0.00000 -0.11883 -0.11891 1.95494 D27 -2.22827 -0.00136 0.00000 -0.11704 -0.11791 -2.34618 D28 -2.31683 0.00055 0.00000 -0.13502 -0.13417 -2.45100 D29 -0.11383 0.00017 0.00000 -0.11629 -0.11557 -0.22940 D30 1.86724 -0.00065 0.00000 -0.11450 -0.11458 1.75266 D31 -1.72907 0.00062 0.00000 -0.01295 -0.01474 -1.74381 D32 1.45118 0.00040 0.00000 0.01122 0.00816 1.45934 D33 -3.13791 -0.00023 0.00000 0.00482 0.00463 -3.13328 D34 0.04234 -0.00045 0.00000 0.02899 0.02753 0.06987 D35 0.00722 -0.00049 0.00000 0.01464 0.01445 0.02167 D36 -3.09571 -0.00071 0.00000 0.03881 0.03735 -3.05837 D37 -1.91633 -0.00032 0.00000 0.12183 0.12209 -1.79424 D38 0.21506 -0.00035 0.00000 0.12619 0.12576 0.34082 D39 2.23338 0.00008 0.00000 0.11421 0.11520 2.34858 D40 1.26299 -0.00058 0.00000 0.14578 0.14502 1.40801 D41 -2.88881 -0.00062 0.00000 0.15014 0.14869 -2.74011 D42 -0.87049 -0.00019 0.00000 0.13816 0.13814 -0.73235 Item Value Threshold Converged? Maximum Force 0.002580 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.401035 0.001800 NO RMS Displacement 0.111946 0.001200 NO Predicted change in Energy=-5.121341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743070 0.988308 0.379064 2 1 0 -0.905496 0.775126 1.428906 3 1 0 -1.182671 1.963722 0.194129 4 6 0 -1.477303 -0.039269 -0.451230 5 1 0 -1.420202 0.067635 -1.518006 6 6 0 -2.219467 -1.005570 0.039307 7 1 0 -2.316357 -1.114036 1.102426 8 1 0 -2.759311 -1.692094 -0.586208 9 6 0 2.181383 -0.999911 0.279000 10 1 0 2.286438 -0.825023 1.332872 11 1 0 2.694062 -1.845409 -0.140089 12 6 0 1.450979 -0.168142 -0.427109 13 1 0 1.344869 -0.354578 -1.478017 14 6 0 0.797875 1.089374 0.106190 15 1 0 1.287814 1.382215 1.027680 16 1 0 0.981087 1.893122 -0.599697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083511 0.000000 3 H 1.085764 1.736163 0.000000 4 C 1.511423 2.127231 2.124916 0.000000 5 H 2.214728 3.074045 2.565731 1.073639 0.000000 6 C 2.504143 2.613117 3.148907 1.313459 2.053247 7 H 2.723662 2.380347 3.403358 2.067120 3.010998 8 H 3.490205 3.685714 4.057057 2.096091 2.399606 9 C 3.537718 3.741907 4.484104 3.852538 4.164169 10 H 3.657299 3.571855 4.594405 4.238653 4.760623 11 H 4.484790 4.720781 5.445204 4.556230 4.741895 12 C 2.607900 3.144443 3.444836 2.931216 3.080475 13 H 3.100255 3.845852 3.815632 3.019663 2.797406 14 C 1.568179 2.179404 2.166745 2.600190 2.932888 15 H 2.168030 2.310877 2.671377 3.442915 3.942333 16 H 2.179307 2.987363 2.305860 3.130472 3.153075 6 7 8 9 10 6 C 0.000000 7 H 1.073021 0.000000 8 H 1.074251 1.838979 0.000000 9 C 4.407376 4.573917 5.063413 0.000000 10 H 4.691385 4.617614 5.467564 1.073439 0.000000 11 H 4.988014 5.213737 5.473737 1.073937 1.837650 12 C 3.793548 4.174568 4.480433 1.312981 2.055972 13 H 3.928175 4.543131 4.407784 2.050199 3.001495 14 C 3.673911 3.942835 4.568320 2.511786 2.717625 15 H 4.356538 4.384850 5.332470 2.652077 2.441781 16 H 4.365122 4.776333 5.181171 3.253069 3.581491 11 12 13 14 15 11 H 0.000000 12 C 2.107335 0.000000 13 H 2.415150 1.072579 0.000000 14 C 3.502731 1.514033 2.212218 0.000000 15 H 3.709282 2.132285 3.049299 1.083947 0.000000 16 H 4.137890 2.121177 2.440479 1.085290 1.733050 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 0.724094 1.037250 -0.299918 2 1 0 0.855773 0.923401 -1.369355 3 1 0 1.163034 1.995350 -0.038649 4 6 0 1.489689 -0.055934 0.409455 5 1 0 1.464464 -0.048516 1.482772 6 6 0 2.222572 -0.966068 -0.190307 7 1 0 2.287688 -0.975019 -1.261313 8 1 0 2.785502 -1.702517 0.352617 9 6 0 -2.183489 -0.978042 -0.297317 10 1 0 -2.321706 -0.707539 -1.326877 11 1 0 -2.677872 -1.863222 0.056778 12 6 0 -1.437106 -0.208468 0.460700 13 1 0 -1.297853 -0.490186 1.486209 14 6 0 -0.808419 1.098767 0.026896 15 1 0 -1.328034 1.471014 -0.848531 16 1 0 -0.975040 1.832209 0.809298 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7720151 2.1519568 1.7689909 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 218.0893722813 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) = -231.684008657 A.U. after 11 cycles Convg = 0.7600D-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 -0.000226470 -0.001780616 0.001055796 2 1 0.001014134 -0.002548411 -0.000016131 3 1 0.000205021 0.000627347 -0.000418807 4 6 -0.000407553 0.003287971 -0.005617904 5 1 0.003396731 0.002061626 -0.002382321 6 6 0.000063052 0.001963245 0.004732247 7 1 -0.002109542 -0.004661577 0.000939936 8 1 0.001099441 0.000263287 0.001399215 9 6 -0.000815783 0.005053757 0.008676560 10 1 0.005168426 -0.003851330 0.002299701 11 1 -0.003354057 0.000097913 0.000167270 12 6 0.000739703 -0.000900634 -0.006235031 13 1 -0.003252365 0.001492311 -0.002930575 14 6 0.000203173 0.000404729 -0.000724545 15 1 -0.000575187 -0.000596709 0.000638367 16 1 -0.001148724 -0.000912909 -0.001583778 ------------------------------------------------------------------- Cartesian Forces: Max 0.008676560 RMS 0.002741453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006398675 RMS 0.001908068 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -6.01D-04 DEPred=-5.12D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 8.81D-01 DXNew= 3.0535D+00 2.6443D+00 Trust test= 1.17D+00 RLast= 8.81D-01 DXMaxT set to 2.64D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00141 0.01192 0.01731 0.02037 Eigenvalues --- 0.02757 0.02859 0.03109 0.03685 0.03826 Eigenvalues --- 0.04131 0.05239 0.05335 0.06291 0.06572 Eigenvalues --- 0.09065 0.09769 0.10652 0.10951 0.11678 Eigenvalues --- 0.11936 0.12408 0.13921 0.15538 0.15984 Eigenvalues --- 0.19246 0.26263 0.29428 0.30851 0.33151 Eigenvalues --- 0.35537 0.35599 0.35620 0.35659 0.36521 Eigenvalues --- 0.36707 0.36716 0.36825 0.36832 0.49300 Eigenvalues --- 0.61126 5.52233 RFO step: Lambda=-2.15645937D-04 EMin= 2.89109210D-06 Quartic linear search produced a step of 0.92501. Iteration 1 RMS(Cart)= 0.12462883 RMS(Int)= 0.03832360 Iteration 2 RMS(Cart)= 0.04167812 RMS(Int)= 0.00451787 Iteration 3 RMS(Cart)= 0.00121017 RMS(Int)= 0.00440310 Iteration 4 RMS(Cart)= 0.00000353 RMS(Int)= 0.00440310 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00440310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04754 0.00033 0.00042 0.00028 0.00070 2.04824 R2 2.05180 0.00055 0.00052 0.00045 0.00097 2.05277 R3 2.85618 -0.00223 0.00137 0.00098 0.00321 2.85939 R4 2.96343 -0.00143 -0.01003 -0.00572 -0.01857 2.94486 R5 2.02888 0.00275 -0.00207 -0.00083 -0.00290 2.02599 R6 2.48208 0.00585 -0.00258 -0.00187 -0.00572 2.47636 R7 2.02772 0.00159 -0.00163 -0.00096 -0.00259 2.02513 R8 2.03004 -0.00154 0.00085 0.00042 0.00127 2.03131 R9 8.32873 -0.00146 0.07793 0.09002 0.17007 8.49880 R10 2.02850 0.00214 -0.00120 -0.00053 -0.00173 2.02678 R11 2.02945 -0.00174 0.00052 0.00012 0.00064 2.03009 R12 2.48118 0.00640 -0.00288 -0.00154 -0.00494 2.47623 R13 2.02688 0.00293 -0.00307 -0.00159 -0.00465 2.02223 R14 2.86111 -0.00186 0.00296 0.00002 0.00029 2.86140 R15 2.04836 0.00012 0.00090 0.00045 0.00135 2.04971 R16 2.05090 0.00016 0.00009 0.00006 0.00015 2.05105 A1 1.85573 0.00080 -0.00707 -0.00441 -0.01342 1.84231 A2 1.90253 0.00046 0.00354 0.00492 0.01378 1.91632 A3 1.90560 0.00045 0.00430 0.00260 0.00880 1.91440 A4 1.89708 0.00007 0.00072 0.00009 0.00505 1.90212 A5 1.88631 -0.00041 -0.00459 -0.00317 -0.00076 1.88555 A6 2.01040 -0.00122 0.00224 -0.00051 -0.01388 1.99652 A7 2.04014 -0.00227 0.00740 0.00467 0.01019 2.05033 A8 2.17670 -0.00222 0.00310 0.00010 0.00628 2.18299 A9 2.06507 0.00451 -0.01123 -0.00522 -0.01796 2.04711 A10 2.08911 0.00290 -0.02267 -0.01423 -0.03951 2.04960 A11 2.13726 -0.00092 0.00624 0.00453 0.01020 2.14745 A12 0.99459 0.00058 0.01320 -0.00539 -0.00235 0.99224 A13 2.05661 -0.00197 0.01626 0.00963 0.02889 2.08550 A14 1.60721 0.00097 -0.08176 -0.03380 -0.11120 1.49601 A15 2.13444 -0.00030 0.07655 0.03879 0.11883 2.25328 A16 1.72271 0.00423 -0.02584 0.00348 -0.02708 1.69563 A17 2.04254 -0.00263 0.03182 0.00873 0.04539 2.08794 A18 0.94727 -0.00031 -0.01008 -0.02002 -0.03184 0.91543 A19 2.05406 -0.00221 0.01431 0.00801 0.02226 2.07632 A20 2.07056 0.00510 -0.03128 -0.01414 -0.04666 2.02391 A21 2.15849 -0.00288 0.01690 0.00613 0.02424 2.18273 A22 2.06218 0.00453 -0.01291 -0.00748 -0.02332 2.03885 A23 2.18548 -0.00244 0.00808 0.00595 0.01892 2.20440 A24 2.03400 -0.00205 0.00398 0.00126 0.00303 2.03703 A25 2.01710 -0.00080 0.00424 -0.00333 -0.02172 1.99538 A26 1.88981 0.00048 -0.00256 -0.00116 0.00415 1.89396 A27 1.90370 -0.00091 0.00386 0.00378 0.01272 1.91641 A28 1.90589 -0.00031 0.00481 0.00308 0.01452 1.92041 A29 1.88934 0.00083 -0.00210 0.00327 0.00863 1.89798 A30 1.85100 0.00086 -0.00945 -0.00598 -0.01826 1.83274 D1 3.11718 0.00145 0.03294 0.02760 0.06159 -3.10441 D2 0.03096 0.00075 0.05257 0.03738 0.08842 0.11938 D3 1.10142 0.00022 0.03904 0.03013 0.06730 1.16873 D4 -1.98480 -0.00049 0.05866 0.03991 0.09413 -1.89067 D5 -1.01757 0.00153 0.04293 0.03453 0.07395 -0.94362 D6 2.17940 0.00083 0.06255 0.04431 0.10078 2.28017 D7 1.68929 -0.00122 -0.20695 -0.10457 -0.31306 1.37622 D8 -0.45432 -0.00062 -0.21422 -0.10537 -0.32004 -0.77435 D9 -2.46117 -0.00141 -0.20372 -0.09967 -0.30736 -2.76853 D10 -2.58233 -0.00026 -0.21551 -0.11012 -0.32474 -2.90708 D11 1.55725 0.00034 -0.22279 -0.11092 -0.33172 1.22554 D12 -0.44960 -0.00045 -0.21228 -0.10522 -0.31904 -0.76864 D13 -0.45752 -0.00130 -0.21654 -0.11274 -0.32808 -0.78560 D14 -2.60112 -0.00071 -0.22381 -0.11354 -0.33505 -2.93617 D15 1.67521 -0.00150 -0.21331 -0.10784 -0.32237 1.35283 D16 -0.02356 0.00031 -0.00489 -0.00305 -0.00669 -0.03024 D17 3.09549 0.00070 -0.01826 -0.00703 -0.02269 3.07280 D18 -1.26801 0.00099 0.08295 0.03783 0.12208 -1.14592 D19 -3.10905 -0.00020 0.01465 0.00657 0.01928 -3.08977 D20 0.00999 0.00018 0.00128 0.00259 0.00327 0.01327 D21 1.92968 0.00048 0.10249 0.04745 0.14805 2.07773 D22 1.90764 0.00237 -0.09951 -0.05472 -0.15100 1.75663 D23 -2.15395 0.00125 -0.08231 -0.03688 -0.11657 -2.27052 D24 -0.17189 -0.00097 -0.08139 -0.03896 -0.12030 -0.29219 D25 -0.26666 -0.00032 -0.12719 -0.06480 -0.19194 -0.45860 D26 1.95494 -0.00144 -0.10999 -0.04697 -0.15751 1.79743 D27 -2.34618 -0.00365 -0.10907 -0.04904 -0.16124 -2.50742 D28 -2.45100 0.00159 -0.12410 -0.06913 -0.19130 -2.64230 D29 -0.22940 0.00046 -0.10691 -0.05129 -0.15686 -0.38627 D30 1.75266 -0.00175 -0.10599 -0.05337 -0.16059 1.59206 D31 -1.74381 0.00094 -0.01363 0.00730 -0.01239 -1.75620 D32 1.45934 0.00032 0.00755 0.01273 0.01083 1.47017 D33 -3.13328 -0.00057 0.00428 0.00439 0.00724 -3.12604 D34 0.06987 -0.00119 0.02547 0.00982 0.03047 0.10034 D35 0.02167 -0.00104 0.01336 0.00459 0.01715 0.03882 D36 -3.05837 -0.00166 0.03455 0.01002 0.04038 -3.01799 D37 -1.79424 -0.00052 0.11293 0.03866 0.15067 -1.64357 D38 0.34082 -0.00071 0.11633 0.03717 0.15184 0.49265 D39 2.34858 0.00059 0.10656 0.03348 0.14260 2.49118 D40 1.40801 -0.00134 0.13415 0.04429 0.17471 1.58272 D41 -2.74011 -0.00153 0.13754 0.04281 0.17587 -2.56424 D42 -0.73235 -0.00023 0.12778 0.03912 0.16664 -0.56571 Item Value Threshold Converged? Maximum Force 0.006399 0.000450 NO RMS Force 0.001908 0.000300 NO Maximum Displacement 0.558122 0.001800 NO RMS Displacement 0.155012 0.001200 NO Predicted change in Energy=-8.430115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694328 0.905189 0.452656 2 1 0 -0.726488 0.530990 1.469386 3 1 0 -1.154274 1.888600 0.489474 4 6 0 -1.516752 0.010590 -0.448928 5 1 0 -1.541086 0.249389 -1.493818 6 6 0 -2.271172 -0.980346 -0.041336 7 1 0 -2.286034 -1.189689 1.009564 8 1 0 -2.890232 -1.556871 -0.704543 9 6 0 2.207642 -0.970206 0.366687 10 1 0 2.246740 -0.695034 1.402573 11 1 0 2.773333 -1.820128 0.032473 12 6 0 1.474115 -0.204316 -0.402997 13 1 0 1.413588 -0.474957 -1.436552 14 6 0 0.787817 1.082250 0.005049 15 1 0 1.336798 1.556647 0.811309 16 1 0 0.840963 1.783359 -0.821780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083882 0.000000 3 H 1.086280 1.728101 0.000000 4 C 1.513123 2.138986 2.130472 0.000000 5 H 2.221673 3.086008 2.601938 1.072106 0.000000 6 C 2.507131 2.636753 3.124112 1.310433 2.038376 7 H 2.689273 2.367352 3.320729 2.039526 2.982082 8 H 3.496118 3.710380 4.038626 2.099695 2.388666 9 C 3.456288 3.475435 4.414785 3.936787 4.359111 10 H 3.480364 3.216781 4.367586 4.253214 4.860930 11 H 4.430416 4.454349 5.421219 4.689148 5.022617 12 C 2.581722 2.981467 3.476382 2.998930 3.238391 13 H 3.149162 3.746509 3.986213 3.130184 3.042705 14 C 1.558351 2.177450 2.157912 2.581780 2.892067 15 H 2.162985 2.396286 2.533616 3.481557 3.912129 16 H 2.180021 3.045452 2.389861 2.973306 2.911848 6 7 8 9 10 6 C 0.000000 7 H 1.071651 0.000000 8 H 1.074923 1.854196 0.000000 9 C 4.497372 4.544732 5.242139 0.000000 10 H 4.751611 4.576591 5.618824 1.072524 0.000000 11 H 5.114461 5.191277 5.717383 1.074278 1.849408 12 C 3.841900 4.135820 4.579067 1.310367 2.024311 13 H 3.972342 4.492386 4.497693 2.031617 2.967020 14 C 3.689698 3.952129 4.582196 2.521757 2.690774 15 H 4.492303 4.550449 5.464392 2.709435 2.499530 16 H 4.234684 4.687318 5.009261 3.295813 3.614745 11 12 13 14 15 11 H 0.000000 12 C 2.118596 0.000000 13 H 2.411727 1.070116 0.000000 14 C 3.516650 1.514186 2.212396 0.000000 15 H 3.751377 2.143452 3.030873 1.084660 0.000000 16 H 4.177191 2.127702 2.409530 1.085369 1.721694 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 0.661659 0.954369 -0.419105 2 1 0 0.641751 0.648590 -1.458770 3 1 0 1.112133 1.942831 -0.414731 4 6 0 1.537506 0.010774 0.375917 5 1 0 1.616276 0.180187 1.431619 6 6 0 2.275795 -0.943071 -0.136279 7 1 0 2.235637 -1.082285 -1.198091 8 1 0 2.933568 -1.555673 0.453223 9 6 0 -2.218432 -0.952930 -0.304155 10 1 0 -2.315024 -0.610275 -1.315869 11 1 0 -2.759449 -1.828980 0.002295 12 6 0 -1.449948 -0.231972 0.474763 13 1 0 -1.332115 -0.569727 1.483319 14 6 0 -0.795495 1.085889 0.117423 15 1 0 -1.390269 1.606788 -0.625138 16 1 0 -0.809011 1.730184 0.990766 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9987474 2.0839345 1.7548040 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 218.0491829742 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) = -231.684067352 A.U. after 13 cycles Convg = 0.2615D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255332 -0.000396972 -0.000045123 2 1 0.002048135 -0.004189774 -0.000951510 3 1 -0.000196453 0.001261728 -0.002216482 4 6 -0.001583418 0.007479993 -0.008739284 5 1 0.005950251 0.004509449 -0.003843967 6 6 0.000990524 0.001645157 0.010052310 7 1 -0.005194373 -0.009343800 0.001338557 8 1 0.002098145 -0.000038570 0.002723091 9 6 -0.002836746 0.010333071 0.015779478 10 1 0.009549052 -0.006702637 0.005704226 11 1 -0.005533255 0.000164912 0.000175234 12 6 0.004485419 -0.002019030 -0.015417129 13 1 -0.005112107 0.002481187 -0.006155932 14 6 -0.000824689 -0.000242177 0.001679893 15 1 -0.000420911 -0.002612468 0.002338574 16 1 -0.003164242 -0.002330069 -0.002421938 ------------------------------------------------------------------- Cartesian Forces: Max 0.015779478 RMS 0.005400520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012167944 RMS 0.003585922 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -5.87D-05 DEPred=-8.43D-04 R= 6.96D-02 Trust test= 6.96D-02 RLast= 1.21D+00 DXMaxT set to 1.32D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00146 0.01106 0.01667 0.02015 Eigenvalues --- 0.02527 0.02703 0.03146 0.03410 0.03780 Eigenvalues --- 0.03909 0.05252 0.05394 0.05976 0.06880 Eigenvalues --- 0.08799 0.09630 0.10542 0.10614 0.11412 Eigenvalues --- 0.11963 0.12554 0.13875 0.15217 0.15966 Eigenvalues --- 0.18750 0.25855 0.29349 0.30885 0.32878 Eigenvalues --- 0.35530 0.35600 0.35620 0.35646 0.36528 Eigenvalues --- 0.36708 0.36718 0.36824 0.36833 0.48602 Eigenvalues --- 0.61227 4.54354 RFO step: Lambda=-2.33997803D-04 EMin= 1.23357681D-03 Quartic linear search produced a step of -0.40943. Iteration 1 RMS(Cart)= 0.04664236 RMS(Int)= 0.00136696 Iteration 2 RMS(Cart)= 0.00131845 RMS(Int)= 0.00094228 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00094228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04824 0.00049 -0.00029 -0.00012 -0.00040 2.04784 R2 2.05277 0.00115 -0.00040 0.00029 -0.00011 2.05266 R3 2.85939 -0.00428 -0.00132 -0.00025 -0.00192 2.85746 R4 2.94486 -0.00305 0.00760 0.00053 0.00865 2.95351 R5 2.02599 0.00462 0.00119 0.00021 0.00140 2.02739 R6 2.47636 0.01217 0.00234 0.00116 0.00377 2.48013 R7 2.02513 0.00321 0.00106 0.00035 0.00140 2.02653 R8 2.03131 -0.00287 -0.00052 -0.00036 -0.00088 2.03043 R9 8.49880 -0.00114 -0.06963 0.03617 -0.03378 8.46502 R10 2.02678 0.00414 0.00071 0.00064 0.00135 2.02812 R11 2.03009 -0.00310 -0.00026 -0.00045 -0.00071 2.02938 R12 2.47623 0.01167 0.00202 0.00058 0.00255 2.47878 R13 2.02223 0.00561 0.00191 0.00063 0.00254 2.02476 R14 2.86140 -0.00269 -0.00012 -0.00048 -0.00003 2.86137 R15 2.04971 0.00038 -0.00055 0.00025 -0.00031 2.04940 R16 2.05105 0.00018 -0.00006 -0.00030 -0.00037 2.05068 A1 1.84231 0.00180 0.00550 -0.00004 0.00586 1.84817 A2 1.91632 0.00039 -0.00564 -0.00046 -0.00728 1.90903 A3 1.91440 0.00016 -0.00360 -0.00362 -0.00762 1.90678 A4 1.90212 0.00034 -0.00207 -0.00032 -0.00318 1.89894 A5 1.88555 0.00006 0.00031 0.00185 0.00072 1.88627 A6 1.99652 -0.00241 0.00568 0.00246 0.01134 2.00786 A7 2.05033 -0.00458 -0.00417 -0.00206 -0.00586 2.04447 A8 2.18299 -0.00382 -0.00257 0.00156 -0.00163 2.18135 A9 2.04711 0.00851 0.00735 0.00023 0.00788 2.05499 A10 2.04960 0.00634 0.01618 -0.00039 0.01672 2.06632 A11 2.14745 -0.00192 -0.00418 -0.00106 -0.00552 2.14194 A12 0.99224 0.00132 0.00096 -0.00002 0.00317 0.99541 A13 2.08550 -0.00440 -0.01183 0.00157 -0.01091 2.07459 A14 1.49601 0.00284 0.04553 -0.01730 0.02715 1.52316 A15 2.25328 -0.00061 -0.04865 0.01697 -0.03233 2.22094 A16 1.69563 0.00710 0.01109 -0.00667 0.00553 1.70115 A17 2.08794 -0.00383 -0.01859 0.00607 -0.01352 2.07441 A18 0.91543 0.00005 0.01303 -0.00151 0.01169 0.92712 A19 2.07632 -0.00442 -0.00911 0.00115 -0.00800 2.06832 A20 2.02391 0.00968 0.01910 -0.00245 0.01690 2.04081 A21 2.18273 -0.00525 -0.00992 0.00133 -0.00881 2.17392 A22 2.03885 0.00840 0.00955 0.00099 0.01128 2.05013 A23 2.20440 -0.00491 -0.00775 -0.00255 -0.01160 2.19280 A24 2.03703 -0.00338 -0.00124 0.00143 0.00077 2.03780 A25 1.99538 0.00017 0.00889 0.00220 0.01577 2.01115 A26 1.89396 0.00036 -0.00170 0.00250 -0.00094 1.89302 A27 1.91641 -0.00249 -0.00521 -0.00495 -0.01113 1.90528 A28 1.92041 -0.00091 -0.00594 0.00093 -0.00633 1.91407 A29 1.89798 0.00058 -0.00353 -0.00112 -0.00628 1.89170 A30 1.83274 0.00248 0.00748 0.00026 0.00834 1.84108 D1 -3.10441 0.00287 -0.02522 0.00193 -0.02348 -3.12789 D2 0.11938 0.00099 -0.03620 0.00601 -0.02985 0.08953 D3 1.16873 0.00031 -0.02756 0.00240 -0.02474 1.14399 D4 -1.89067 -0.00157 -0.03854 0.00649 -0.03111 -1.92178 D5 -0.94362 0.00161 -0.03028 -0.00141 -0.03099 -0.97461 D6 2.28017 -0.00027 -0.04126 0.00267 -0.03736 2.24281 D7 1.37622 -0.00150 0.12818 -0.03053 0.09806 1.47428 D8 -0.77435 -0.00070 0.13103 -0.03516 0.09597 -0.67838 D9 -2.76853 -0.00252 0.12584 -0.03421 0.09247 -2.67607 D10 -2.90708 0.00075 0.13296 -0.03146 0.10140 -2.80567 D11 1.22554 0.00155 0.13582 -0.03610 0.09931 1.32485 D12 -0.76864 -0.00027 0.13063 -0.03515 0.09581 -0.67283 D13 -0.78560 -0.00036 0.13433 -0.02888 0.10540 -0.68020 D14 -2.93617 0.00043 0.13718 -0.03352 0.10331 -2.83286 D15 1.35283 -0.00139 0.13199 -0.03257 0.09981 1.45264 D16 -0.03024 0.00111 0.00274 -0.00781 -0.00536 -0.03561 D17 3.07280 0.00141 0.00929 -0.00403 0.00472 3.07752 D18 -1.14592 0.00191 -0.04999 0.01768 -0.03244 -1.17837 D19 -3.08977 -0.00020 -0.00789 -0.00364 -0.01118 -3.10096 D20 0.01327 0.00009 -0.00134 0.00015 -0.00110 0.01217 D21 2.07773 0.00059 -0.06062 0.02186 -0.03826 2.03947 D22 1.75663 0.00469 0.06183 -0.01293 0.04805 1.80468 D23 -2.27052 0.00244 0.04773 -0.01321 0.03386 -2.23666 D24 -0.29219 -0.00207 0.04925 -0.01551 0.03374 -0.25845 D25 -0.45860 -0.00049 0.07859 -0.02754 0.05109 -0.40751 D26 1.79743 -0.00274 0.06449 -0.02781 0.03690 1.83434 D27 -2.50742 -0.00725 0.06602 -0.03012 0.03678 -2.47064 D28 -2.64230 0.00319 0.07833 -0.02155 0.05638 -2.58592 D29 -0.38627 0.00094 0.06423 -0.02183 0.04220 -0.34407 D30 1.59206 -0.00357 0.06575 -0.02414 0.04208 1.63414 D31 -1.75620 0.00035 0.00507 -0.01014 -0.00365 -1.75985 D32 1.47017 -0.00120 -0.00444 -0.00820 -0.01053 1.45964 D33 -3.12604 -0.00121 -0.00297 -0.00184 -0.00443 -3.13046 D34 0.10034 -0.00276 -0.01247 0.00010 -0.01131 0.08903 D35 0.03882 -0.00159 -0.00702 -0.00346 -0.01033 0.02850 D36 -3.01799 -0.00314 -0.01653 -0.00152 -0.01721 -3.03520 D37 -1.64357 -0.00058 -0.06169 0.01514 -0.04628 -1.68985 D38 0.49265 -0.00069 -0.06217 0.02071 -0.04104 0.45161 D39 2.49118 0.00209 -0.05839 0.02090 -0.03796 2.45322 D40 1.58272 -0.00264 -0.07153 0.01709 -0.05357 1.52915 D41 -2.56424 -0.00275 -0.07201 0.02266 -0.04833 -2.61257 D42 -0.56571 0.00004 -0.06823 0.02285 -0.04525 -0.61096 Item Value Threshold Converged? Maximum Force 0.012168 0.000450 NO RMS Force 0.003586 0.000300 NO Maximum Displacement 0.176381 0.001800 NO RMS Displacement 0.046603 0.001200 NO Predicted change in Energy=-4.269481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711933 0.932008 0.427799 2 1 0 -0.782613 0.605325 1.458634 3 1 0 -1.167828 1.917420 0.396137 4 6 0 -1.511558 -0.003355 -0.450926 5 1 0 -1.516190 0.199203 -1.504467 6 6 0 -2.260558 -0.988972 -0.015007 7 1 0 -2.293247 -1.176344 1.040386 8 1 0 -2.859373 -1.596354 -0.668437 9 6 0 2.204686 -0.978611 0.341879 10 1 0 2.260670 -0.734063 1.385381 11 1 0 2.755146 -1.828599 -0.015585 12 6 0 1.473536 -0.194316 -0.413698 13 1 0 1.403195 -0.436637 -1.455023 14 6 0 0.793872 1.081567 0.036742 15 1 0 1.328238 1.500948 0.882146 16 1 0 0.884591 1.816247 -0.756745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083669 0.000000 3 H 1.086222 1.731728 0.000000 4 C 1.512105 2.132668 2.127215 0.000000 5 H 2.217540 3.079454 2.585715 1.072846 0.000000 6 C 2.506887 2.626352 3.132125 1.312428 2.045564 7 H 2.705728 2.373034 3.354548 2.052060 2.995366 8 H 3.493687 3.699291 4.042431 2.097990 2.393139 9 C 3.487766 3.560892 4.445649 3.923026 4.317541 10 H 3.539650 3.325793 4.445623 4.258599 4.846326 11 H 4.454007 4.540160 5.439844 4.661095 4.957122 12 C 2.598653 3.038957 3.477365 2.991427 3.206726 13 H 3.145151 3.788514 3.946966 3.113154 2.988235 14 C 1.562928 2.175751 2.162426 2.594202 2.913808 15 H 2.166200 2.364354 2.576820 3.479145 3.934620 16 H 2.175755 3.025526 2.356226 3.024236 2.989593 6 7 8 9 10 6 C 0.000000 7 H 1.072395 0.000000 8 H 1.074460 1.848508 0.000000 9 C 4.479496 4.556140 5.200677 0.000000 10 H 4.739997 4.588332 5.583597 1.073236 0.000000 11 H 5.085495 5.198729 5.657118 1.073903 1.845325 12 C 3.838475 4.155405 4.561217 1.311714 2.036564 13 H 3.975149 4.520831 4.486998 2.040828 2.981882 14 C 3.690441 3.954209 4.584184 2.515519 2.695707 15 H 4.459153 4.506449 5.434490 2.684821 2.473449 16 H 4.279181 4.720585 5.066647 3.280374 3.603662 11 12 13 14 15 11 H 0.000000 12 C 2.114687 0.000000 13 H 2.416053 1.071459 0.000000 14 C 3.509758 1.514172 2.213951 0.000000 15 H 3.732007 2.138749 3.036810 1.084498 0.000000 16 H 4.163316 2.122946 2.414959 1.085175 1.726905 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 0.683941 0.981441 -0.382042 2 1 0 0.708710 0.732030 -1.436328 3 1 0 1.134223 1.966421 -0.298744 4 6 0 1.529859 -0.007778 0.387588 5 1 0 1.582206 0.116943 1.451873 6 6 0 2.264310 -0.951132 -0.153831 7 1 0 2.249054 -1.060196 -1.220556 8 1 0 2.896955 -1.598762 0.424787 9 6 0 -2.212681 -0.959668 -0.303374 10 1 0 -2.318842 -0.639767 -1.322309 11 1 0 -2.740203 -1.839113 0.015318 12 6 0 -1.452386 -0.225608 0.473608 13 1 0 -1.332000 -0.542984 1.489878 14 6 0 -0.802980 1.086689 0.087778 15 1 0 -1.378934 1.561576 -0.698921 16 1 0 -0.861546 1.760194 0.936641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9334203 2.0933536 1.7520234 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 217.8470802957 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) = -231.684514633 A.U. after 11 cycles Convg = 0.4210D-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 0.000760090 -0.002122268 0.001830520 2 1 0.001351907 -0.003506824 -0.000323006 3 1 0.000431037 0.001014538 -0.001491220 4 6 -0.001336871 0.005498076 -0.007757255 5 1 0.004738007 0.003334776 -0.003299963 6 6 0.001694432 0.002459894 0.007633265 7 1 -0.004072565 -0.007190466 0.000989574 8 1 0.001625659 -0.000075275 0.002187196 9 6 -0.002490662 0.008348074 0.012811442 10 1 0.007859556 -0.005765258 0.004080203 11 1 -0.004479078 0.000085597 0.000109748 12 6 0.002753272 -0.001996658 -0.010814673 13 1 -0.004518933 0.002070701 -0.004454738 14 6 -0.001455301 0.000971567 -0.000987038 15 1 -0.000939489 -0.001757158 0.001622980 16 1 -0.001921061 -0.001369315 -0.002137033 ------------------------------------------------------------------- Cartesian Forces: Max 0.012811442 RMS 0.004262868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009595637 RMS 0.002845729 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.47D-04 DEPred=-4.27D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 3.63D-01 DXNew= 2.2236D+00 1.0891D+00 Trust test= 1.05D+00 RLast= 3.63D-01 DXMaxT set to 1.32D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00192 0.01103 0.01714 0.02006 Eigenvalues --- 0.02579 0.02720 0.03098 0.03515 0.03843 Eigenvalues --- 0.04149 0.05205 0.05361 0.05887 0.07097 Eigenvalues --- 0.08922 0.09735 0.10464 0.10698 0.11532 Eigenvalues --- 0.12003 0.12510 0.13750 0.15346 0.15963 Eigenvalues --- 0.18733 0.25852 0.29374 0.30741 0.32847 Eigenvalues --- 0.35534 0.35604 0.35637 0.35663 0.36535 Eigenvalues --- 0.36709 0.36722 0.36819 0.36831 0.48201 Eigenvalues --- 0.61305 2.56619 RFO step: Lambda=-2.96919442D-04 EMin= 1.38907567D-03 Quartic linear search produced a step of 0.40051. Iteration 1 RMS(Cart)= 0.01805319 RMS(Int)= 0.00020727 Iteration 2 RMS(Cart)= 0.00016774 RMS(Int)= 0.00015010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04784 0.00066 -0.00016 0.00066 0.00050 2.04834 R2 2.05266 0.00078 -0.00004 -0.00020 -0.00024 2.05242 R3 2.85746 -0.00314 -0.00077 0.00060 -0.00016 2.85730 R4 2.95351 -0.00306 0.00346 -0.00099 0.00241 2.95591 R5 2.02739 0.00385 0.00056 0.00034 0.00090 2.02828 R6 2.48013 0.00874 0.00151 -0.00059 0.00088 2.48101 R7 2.02653 0.00235 0.00056 -0.00007 0.00050 2.02703 R8 2.03043 -0.00219 -0.00035 -0.00001 -0.00036 2.03008 R9 8.46502 -0.00187 -0.01353 -0.03521 -0.04868 8.41634 R10 2.02812 0.00306 0.00054 0.00003 0.00057 2.02869 R11 2.02938 -0.00240 -0.00028 0.00004 -0.00025 2.02913 R12 2.47878 0.00960 0.00102 0.00074 0.00176 2.48054 R13 2.02476 0.00416 0.00102 -0.00008 0.00094 2.02570 R14 2.86137 -0.00205 -0.00001 0.00005 -0.00002 2.86135 R15 2.04940 0.00012 -0.00012 -0.00045 -0.00057 2.04883 R16 2.05068 0.00047 -0.00015 0.00058 0.00044 2.05112 A1 1.84817 0.00134 0.00235 0.00082 0.00310 1.85127 A2 1.90903 0.00057 -0.00292 0.00527 0.00256 1.91159 A3 1.90678 0.00078 -0.00305 0.00321 0.00027 1.90705 A4 1.89894 0.00036 -0.00127 -0.00228 -0.00339 1.89555 A5 1.88627 -0.00063 0.00029 -0.00473 -0.00422 1.88205 A6 2.00786 -0.00215 0.00454 -0.00222 0.00171 2.00957 A7 2.04447 -0.00340 -0.00235 -0.00085 -0.00328 2.04120 A8 2.18135 -0.00314 -0.00065 -0.00021 -0.00072 2.18064 A9 2.05499 0.00660 0.00316 0.00122 0.00431 2.05930 A10 2.06632 0.00491 0.00670 0.00108 0.00766 2.07397 A11 2.14194 -0.00146 -0.00221 0.00038 -0.00172 2.14022 A12 0.99541 0.00096 0.00127 0.00730 0.00826 1.00367 A13 2.07459 -0.00344 -0.00437 -0.00143 -0.00583 2.06876 A14 1.52316 0.00219 0.01087 -0.00675 0.00415 1.52731 A15 2.22094 -0.00050 -0.01295 0.00075 -0.01211 2.20883 A16 1.70115 0.00619 0.00221 -0.00078 0.00118 1.70233 A17 2.07441 -0.00335 -0.00542 -0.00751 -0.01280 2.06162 A18 0.92712 -0.00035 0.00468 0.00862 0.01328 0.94040 A19 2.06832 -0.00365 -0.00320 -0.00220 -0.00548 2.06285 A20 2.04081 0.00788 0.00677 0.00480 0.01154 2.05236 A21 2.17392 -0.00422 -0.00353 -0.00255 -0.00600 2.16793 A22 2.05013 0.00669 0.00452 0.00167 0.00606 2.05619 A23 2.19280 -0.00360 -0.00465 -0.00084 -0.00528 2.18752 A24 2.03780 -0.00301 0.00031 -0.00046 -0.00027 2.03754 A25 2.01115 -0.00045 0.00632 -0.00237 0.00323 2.01438 A26 1.89302 0.00009 -0.00037 -0.00493 -0.00506 1.88796 A27 1.90528 -0.00145 -0.00446 0.00258 -0.00173 1.90355 A28 1.91407 -0.00057 -0.00254 -0.00294 -0.00527 1.90880 A29 1.89170 0.00089 -0.00251 0.00773 0.00545 1.89715 A30 1.84108 0.00168 0.00334 0.00020 0.00345 1.84453 D1 -3.12789 0.00217 -0.00940 -0.00754 -0.01688 3.13841 D2 0.08953 0.00088 -0.01195 -0.01028 -0.02227 0.06726 D3 1.14399 0.00007 -0.00991 -0.01013 -0.02009 1.12390 D4 -1.92178 -0.00122 -0.01246 -0.01287 -0.02547 -1.94725 D5 -0.97461 0.00209 -0.01241 -0.00075 -0.01323 -0.98785 D6 2.24281 0.00079 -0.01496 -0.00349 -0.01862 2.22419 D7 1.47428 -0.00163 0.03927 -0.00517 0.03406 1.50834 D8 -0.67838 -0.00063 0.03844 0.00424 0.04266 -0.63573 D9 -2.67607 -0.00190 0.03703 0.00529 0.04218 -2.63388 D10 -2.80567 0.00002 0.04061 -0.00506 0.03561 -2.77007 D11 1.32485 0.00102 0.03978 0.00435 0.04420 1.36905 D12 -0.67283 -0.00025 0.03837 0.00540 0.04372 -0.62911 D13 -0.68020 -0.00143 0.04221 -0.01306 0.02922 -0.65098 D14 -2.83286 -0.00043 0.04138 -0.00364 0.03781 -2.79505 D15 1.45264 -0.00171 0.03997 -0.00260 0.03733 1.48997 D16 -0.03561 0.00084 -0.00215 0.00379 0.00172 -0.03388 D17 3.07752 0.00109 0.00189 0.00467 0.00668 3.08420 D18 -1.17837 0.00143 -0.01299 0.00836 -0.00450 -1.18287 D19 -3.10096 -0.00006 -0.00448 0.00112 -0.00341 -3.10437 D20 0.01217 0.00019 -0.00044 0.00200 0.00155 0.01371 D21 2.03947 0.00053 -0.01532 0.00569 -0.00964 2.02983 D22 1.80468 0.00370 0.01924 -0.00184 0.01755 1.82223 D23 -2.23666 0.00196 0.01356 -0.00985 0.00388 -2.23278 D24 -0.25845 -0.00161 0.01351 -0.00638 0.00715 -0.25130 D25 -0.40751 -0.00036 0.02046 -0.00498 0.01548 -0.39203 D26 1.83434 -0.00209 0.01478 -0.01299 0.00182 1.83615 D27 -2.47064 -0.00566 0.01473 -0.00952 0.00508 -2.46555 D28 -2.58592 0.00254 0.02258 0.00262 0.02518 -2.56074 D29 -0.34407 0.00080 0.01690 -0.00540 0.01151 -0.33256 D30 1.63414 -0.00276 0.01685 -0.00193 0.01478 1.64892 D31 -1.75985 0.00080 -0.00146 0.00097 -0.00065 -1.76050 D32 1.45964 -0.00028 -0.00422 -0.00480 -0.00929 1.45035 D33 -3.13046 -0.00090 -0.00177 0.00046 -0.00137 -3.13183 D34 0.08903 -0.00199 -0.00453 -0.00530 -0.01001 0.07901 D35 0.02850 -0.00134 -0.00414 -0.00303 -0.00720 0.02130 D36 -3.03520 -0.00243 -0.00689 -0.00880 -0.01584 -3.05104 D37 -1.68985 -0.00034 -0.01853 0.01938 0.00081 -1.68905 D38 0.45161 -0.00100 -0.01644 0.00880 -0.00769 0.44392 D39 2.45322 0.00118 -0.01520 0.01170 -0.00344 2.44979 D40 1.52915 -0.00181 -0.02146 0.01356 -0.00801 1.52114 D41 -2.61257 -0.00247 -0.01936 0.00298 -0.01651 -2.62908 D42 -0.61096 -0.00029 -0.01812 0.00588 -0.01225 -0.62322 Item Value Threshold Converged? Maximum Force 0.009596 0.000450 NO RMS Force 0.002846 0.000300 NO Maximum Displacement 0.065615 0.001800 NO RMS Displacement 0.018044 0.001200 NO Predicted change in Energy=-1.798268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715442 0.941924 0.420427 2 1 0 -0.797077 0.635903 1.457054 3 1 0 -1.167768 1.927580 0.361415 4 6 0 -1.508897 -0.005942 -0.450312 5 1 0 -1.512143 0.190142 -1.505564 6 6 0 -2.247618 -0.995857 -0.005288 7 1 0 -2.281534 -1.181890 1.050570 8 1 0 -2.837595 -1.615708 -0.654727 9 6 0 2.192976 -0.982867 0.336316 10 1 0 2.252988 -0.752885 1.383213 11 1 0 2.731031 -1.838209 -0.026824 12 6 0 1.472822 -0.188054 -0.420443 13 1 0 1.403008 -0.419648 -1.464751 14 6 0 0.795535 1.084809 0.041933 15 1 0 1.323550 1.481027 0.901985 16 1 0 0.896796 1.835145 -0.735788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083933 0.000000 3 H 1.086093 1.733859 0.000000 4 C 1.512021 2.134642 2.124566 0.000000 5 H 2.215704 3.080118 2.573499 1.073320 0.000000 6 C 2.506750 2.627767 3.137999 1.312892 2.048986 7 H 2.712989 2.381850 3.374049 2.057295 3.001375 8 H 3.492988 3.700416 4.046697 2.097276 2.396214 9 C 3.488666 3.580067 4.445889 3.908584 4.300742 10 H 3.551185 3.352175 4.464363 4.251061 4.838445 11 H 4.450546 4.557485 5.434384 4.638269 4.930052 12 C 2.602386 3.058813 3.472740 2.987424 3.198521 13 H 3.145728 3.806771 3.931062 3.111178 2.978526 14 C 1.564202 2.177268 2.160299 2.596623 2.918999 15 H 2.163336 2.349340 2.588106 3.473117 3.937491 16 H 2.175773 3.019262 2.339834 3.042771 3.016882 6 7 8 9 10 6 C 0.000000 7 H 1.072658 0.000000 8 H 1.074270 1.845383 0.000000 9 C 4.453733 4.535527 5.166168 0.000000 10 H 4.716188 4.566901 5.550828 1.073539 0.000000 11 H 5.049453 5.168883 5.608330 1.073772 1.842460 12 C 3.829696 4.152923 4.546732 1.312644 2.044717 13 H 3.973552 4.525892 4.479889 2.045754 2.990721 14 C 3.686758 3.952673 4.580148 2.512923 2.701910 15 H 4.439747 4.484399 5.415556 2.673323 2.466941 16 H 4.293663 4.732373 5.085335 3.281872 3.609339 11 12 13 14 15 11 H 0.000000 12 C 2.112117 0.000000 13 H 2.417353 1.071956 0.000000 14 C 3.506410 1.514163 2.214161 0.000000 15 H 3.723039 2.134697 3.036498 1.084195 0.000000 16 H 4.166603 2.127107 2.423165 1.085407 1.729109 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 0.688115 0.989708 -0.375554 2 1 0 0.726279 0.758598 -1.433874 3 1 0 1.135134 1.973499 -0.266348 4 6 0 1.526334 -0.008802 0.390326 5 1 0 1.574618 0.112242 1.455706 6 6 0 2.252183 -0.956854 -0.155593 7 1 0 2.240921 -1.067432 -1.222477 8 1 0 2.874889 -1.614720 0.421907 9 6 0 -2.199126 -0.967139 -0.302185 10 1 0 -2.306973 -0.664403 -1.326492 11 1 0 -2.714163 -1.851698 0.022280 12 6 0 -1.452340 -0.220154 0.477147 13 1 0 -1.334802 -0.524211 1.498335 14 6 0 -0.805744 1.089356 0.077417 15 1 0 -1.374145 1.539707 -0.728550 16 1 0 -0.878290 1.781732 0.910160 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8820286 2.1083569 1.7579891 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 217.8741241410 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) = -231.684817207 A.U. after 10 cycles Convg = 0.5729D-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 0.000490702 -0.001770878 0.001197678 2 1 0.001145398 -0.003472663 -0.000641787 3 1 0.000260021 0.001002577 -0.000815542 4 6 -0.000925954 0.004818715 -0.006676526 5 1 0.004242464 0.002822400 -0.002919561 6 6 0.001613302 0.002208702 0.006660248 7 1 -0.003433054 -0.006294438 0.000846097 8 1 0.001345269 0.000010541 0.001878616 9 6 -0.002525994 0.007294239 0.010810791 10 1 0.006778446 -0.005006333 0.003324246 11 1 -0.003829084 0.000147341 0.000031260 12 6 0.002187093 -0.001766092 -0.008771474 13 1 -0.004031179 0.001663116 -0.003768647 14 6 -0.001159871 0.001103852 -0.000426339 15 1 -0.000697373 -0.001023286 0.001324783 16 1 -0.001460185 -0.001737792 -0.002053844 ------------------------------------------------------------------- Cartesian Forces: Max 0.010810791 RMS 0.003649900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007904362 RMS 0.002454467 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -3.03D-04 DEPred=-1.80D-04 R= 1.68D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.2236D+00 4.4779D-01 Trust test= 1.68D+00 RLast= 1.49D-01 DXMaxT set to 1.32D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00282 0.01085 0.01731 0.02144 Eigenvalues --- 0.02597 0.02733 0.03065 0.03567 0.03846 Eigenvalues --- 0.04213 0.04984 0.05338 0.05672 0.07001 Eigenvalues --- 0.08945 0.09738 0.10211 0.10785 0.11575 Eigenvalues --- 0.12034 0.12455 0.13325 0.15423 0.15925 Eigenvalues --- 0.18706 0.25722 0.28702 0.29416 0.32708 Eigenvalues --- 0.35542 0.35605 0.35643 0.35779 0.36536 Eigenvalues --- 0.36716 0.36729 0.36803 0.36830 0.45499 Eigenvalues --- 0.61291 1.07906 RFO step: Lambda=-5.28401944D-04 EMin= 1.36283557D-03 Quartic linear search produced a step of 1.73207. Iteration 1 RMS(Cart)= 0.02442469 RMS(Int)= 0.00027879 Iteration 2 RMS(Cart)= 0.00033532 RMS(Int)= 0.00012339 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04834 0.00028 0.00086 -0.00148 -0.00062 2.04772 R2 2.05242 0.00085 -0.00042 0.00147 0.00104 2.05346 R3 2.85730 -0.00297 -0.00028 -0.00177 -0.00209 2.85521 R4 2.95591 -0.00257 0.00417 -0.00129 0.00294 2.95885 R5 2.02828 0.00337 0.00155 0.00016 0.00171 2.02999 R6 2.48101 0.00765 0.00152 0.00204 0.00353 2.48454 R7 2.02703 0.00203 0.00086 0.00044 0.00130 2.02832 R8 2.03008 -0.00188 -0.00062 -0.00016 -0.00078 2.02930 R9 8.41634 -0.00199 -0.08433 -0.00808 -0.09247 8.32387 R10 2.02869 0.00255 0.00099 0.00007 0.00106 2.02976 R11 2.02913 -0.00205 -0.00043 0.00009 -0.00034 2.02880 R12 2.48054 0.00790 0.00304 -0.00057 0.00254 2.48308 R13 2.02570 0.00357 0.00163 0.00039 0.00202 2.02772 R14 2.86135 -0.00183 -0.00003 0.00108 0.00116 2.86251 R15 2.04883 0.00034 -0.00099 0.00153 0.00053 2.04936 R16 2.05112 0.00013 0.00076 -0.00157 -0.00081 2.05031 A1 1.85127 0.00114 0.00537 0.00384 0.00919 1.86046 A2 1.91159 0.00031 0.00443 -0.00831 -0.00380 1.90779 A3 1.90705 0.00076 0.00047 -0.00576 -0.00526 1.90179 A4 1.89555 0.00028 -0.00587 0.00360 -0.00225 1.89331 A5 1.88205 -0.00049 -0.00730 0.00492 -0.00233 1.87972 A6 2.00957 -0.00179 0.00296 0.00224 0.00503 2.01459 A7 2.04120 -0.00297 -0.00567 -0.00388 -0.00967 2.03153 A8 2.18064 -0.00274 -0.00124 0.00131 0.00025 2.18089 A9 2.05930 0.00576 0.00746 0.00264 0.00999 2.06928 A10 2.07397 0.00425 0.01326 0.00493 0.01827 2.09224 A11 2.14022 -0.00126 -0.00298 -0.00165 -0.00450 2.13572 A12 1.00367 0.00076 0.01431 0.01197 0.02602 1.02970 A13 2.06876 -0.00298 -0.01009 -0.00329 -0.01364 2.05512 A14 1.52731 0.00191 0.00720 -0.02175 -0.01477 1.51255 A15 2.20883 -0.00043 -0.02098 0.01694 -0.00400 2.20484 A16 1.70233 0.00546 0.00204 -0.00186 -0.00035 1.70198 A17 2.06162 -0.00298 -0.02217 -0.00162 -0.02393 2.03768 A18 0.94040 -0.00038 0.02300 0.00589 0.02899 0.96939 A19 2.06285 -0.00311 -0.00948 -0.00060 -0.01042 2.05243 A20 2.05236 0.00676 0.02000 0.00328 0.02327 2.07562 A21 2.16793 -0.00365 -0.01039 -0.00269 -0.01280 2.15513 A22 2.05619 0.00567 0.01050 0.00140 0.01184 2.06804 A23 2.18752 -0.00304 -0.00914 -0.00419 -0.01349 2.17403 A24 2.03754 -0.00257 -0.00046 0.00322 0.00271 2.04024 A25 2.01438 -0.00056 0.00559 0.00427 0.00995 2.02433 A26 1.88796 0.00032 -0.00877 0.00355 -0.00521 1.88275 A27 1.90355 -0.00109 -0.00300 -0.00663 -0.00972 1.89383 A28 1.90880 -0.00041 -0.00913 0.00315 -0.00602 1.90279 A29 1.89715 0.00055 0.00945 -0.00893 0.00054 1.89769 A30 1.84453 0.00137 0.00597 0.00478 0.01075 1.85528 D1 3.13841 0.00189 -0.02924 -0.00007 -0.02932 3.10909 D2 0.06726 0.00085 -0.03857 -0.00148 -0.04004 0.02722 D3 1.12390 0.00021 -0.03479 -0.00214 -0.03697 1.08693 D4 -1.94725 -0.00084 -0.04412 -0.00354 -0.04769 -1.99494 D5 -0.98785 0.00184 -0.02292 -0.01272 -0.03565 -1.02349 D6 2.22419 0.00079 -0.03225 -0.01412 -0.04637 2.17782 D7 1.50834 -0.00153 0.05900 -0.03893 0.02005 1.52839 D8 -0.63573 -0.00085 0.07388 -0.04879 0.02508 -0.61065 D9 -2.63388 -0.00207 0.07306 -0.05286 0.02017 -2.61372 D10 -2.77007 -0.00006 0.06167 -0.03476 0.02691 -2.74316 D11 1.36905 0.00063 0.07655 -0.04461 0.03194 1.40099 D12 -0.62911 -0.00059 0.07573 -0.04869 0.02703 -0.60208 D13 -0.65098 -0.00124 0.05060 -0.02496 0.02560 -0.62538 D14 -2.79505 -0.00056 0.06548 -0.03482 0.03063 -2.76442 D15 1.48997 -0.00178 0.06466 -0.03889 0.02572 1.51570 D16 -0.03388 0.00062 0.00298 -0.00261 0.00044 -0.03344 D17 3.08420 0.00086 0.01157 -0.00308 0.00862 3.09282 D18 -1.18287 0.00114 -0.00780 0.02366 0.01600 -1.16688 D19 -3.10437 -0.00011 -0.00591 -0.00378 -0.00976 -3.11413 D20 0.01371 0.00013 0.00268 -0.00426 -0.00158 0.01213 D21 2.02983 0.00040 -0.01669 0.02248 0.00579 2.03562 D22 1.82223 0.00318 0.03040 -0.01420 0.01629 1.83852 D23 -2.23278 0.00174 0.00673 -0.01735 -0.01034 -2.24312 D24 -0.25130 -0.00130 0.01239 -0.01829 -0.00587 -0.25716 D25 -0.39203 -0.00036 0.02682 -0.03227 -0.00541 -0.39744 D26 1.83615 -0.00180 0.00315 -0.03543 -0.03205 1.80411 D27 -2.46555 -0.00484 0.00881 -0.03636 -0.02757 -2.49312 D28 -2.56074 0.00213 0.04362 -0.01671 0.02676 -2.53398 D29 -0.33256 0.00069 0.01994 -0.01986 0.00012 -0.33243 D30 1.64892 -0.00235 0.02561 -0.02079 0.00460 1.65352 D31 -1.76050 0.00092 -0.00113 -0.00292 -0.00382 -1.76432 D32 1.45035 0.00005 -0.01610 -0.01057 -0.02649 1.42385 D33 -3.13183 -0.00079 -0.00238 -0.00150 -0.00404 -3.13588 D34 0.07901 -0.00166 -0.01735 -0.00916 -0.02672 0.05230 D35 0.02130 -0.00112 -0.01246 -0.00032 -0.01281 0.00849 D36 -3.05104 -0.00199 -0.02743 -0.00797 -0.03549 -3.08653 D37 -1.68905 -0.00059 0.00140 0.02200 0.02330 -1.66574 D38 0.44392 -0.00090 -0.01333 0.03219 0.01879 0.46271 D39 2.44979 0.00081 -0.00596 0.03469 0.02862 2.47840 D40 1.52114 -0.00175 -0.01387 0.01448 0.00062 1.52176 D41 -2.62908 -0.00205 -0.02860 0.02467 -0.00389 -2.63298 D42 -0.62322 -0.00034 -0.02122 0.02717 0.00593 -0.61729 Item Value Threshold Converged? Maximum Force 0.007904 0.000450 NO RMS Force 0.002454 0.000300 NO Maximum Displacement 0.085802 0.001800 NO RMS Displacement 0.024391 0.001200 NO Predicted change in Energy=-4.728002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717833 0.956911 0.410013 2 1 0 -0.803249 0.660924 1.448905 3 1 0 -1.164084 1.944538 0.330965 4 6 0 -1.513584 0.001739 -0.448638 5 1 0 -1.532563 0.209379 -1.502436 6 6 0 -2.222707 -1.007740 0.005995 7 1 0 -2.239202 -1.218599 1.058293 8 1 0 -2.808695 -1.635312 -0.638944 9 6 0 2.169331 -0.987411 0.340465 10 1 0 2.229198 -0.776162 1.391885 11 1 0 2.685627 -1.855924 -0.022479 12 6 0 1.478786 -0.179160 -0.431835 13 1 0 1.419194 -0.399754 -1.480247 14 6 0 0.798214 1.088661 0.041451 15 1 0 1.321121 1.466198 0.913302 16 1 0 0.901076 1.847178 -0.727476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083605 0.000000 3 H 1.086644 1.740016 0.000000 4 C 1.510912 2.130674 2.122357 0.000000 5 H 2.209084 3.073468 2.551061 1.074227 0.000000 6 C 2.507535 2.623222 3.153131 1.314760 2.057436 7 H 2.732704 2.397321 3.419111 2.070408 3.015923 8 H 3.491652 3.695082 4.057191 2.096059 2.403542 9 C 3.481515 3.575176 4.439377 3.894222 4.304952 10 H 3.557050 3.356218 4.476842 4.242767 4.847600 11 H 4.436511 4.546620 5.421135 4.611496 4.924314 12 C 2.612375 3.074184 3.475157 2.997880 3.219530 13 H 3.159194 3.826777 3.930587 3.134740 3.014034 14 C 1.565757 2.174528 2.160314 2.601153 2.930741 15 H 2.161020 2.334157 2.596954 3.469161 3.944477 16 H 2.169637 3.008082 2.322641 3.051881 3.034064 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.073860 1.838093 0.000000 9 C 4.404802 4.472570 5.114662 0.000000 10 H 4.668380 4.502624 5.499343 1.074102 0.000000 11 H 4.981161 5.082144 5.533197 1.073594 1.837019 12 C 3.818284 4.138158 4.532744 1.313990 2.060457 13 H 3.980201 4.527532 4.484355 2.055004 3.007812 14 C 3.677243 3.947571 4.570860 2.505883 2.710895 15 H 4.416140 4.461509 5.392979 2.658534 2.466135 16 H 4.294946 4.738070 5.089005 3.283880 3.624571 11 12 13 14 15 11 H 0.000000 12 C 2.106081 0.000000 13 H 2.418548 1.073024 0.000000 14 C 3.498142 1.514776 2.217331 0.000000 15 H 3.711342 2.131069 3.036523 1.084477 0.000000 16 H 4.170684 2.127721 2.425657 1.084978 1.736012 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 0.691285 0.997206 -0.377405 2 1 0 0.734691 0.762049 -1.434296 3 1 0 1.132524 1.983324 -0.260467 4 6 0 1.530613 0.002884 0.390519 5 1 0 1.592851 0.150086 1.452791 6 6 0 2.227813 -0.971434 -0.150973 7 1 0 2.201105 -1.121563 -1.213430 8 1 0 2.845819 -1.628686 0.431489 9 6 0 -2.174516 -0.978115 -0.298414 10 1 0 -2.280879 -0.707702 -1.332464 11 1 0 -2.667841 -1.871341 0.035325 12 6 0 -1.458194 -0.208163 0.489386 13 1 0 -1.352158 -0.487735 1.519908 14 6 0 -0.808674 1.091732 0.061667 15 1 0 -1.371322 1.513017 -0.764188 16 1 0 -0.884754 1.803896 0.876659 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7992051 2.1314019 1.7681224 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 217.8824185505 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) = -231.685472805 A.U. after 11 cycles Convg = 0.3134D-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 0.000615150 -0.002945214 0.001995142 2 1 0.000535738 -0.002573274 -0.000236042 3 1 0.000548244 0.000464297 0.000196360 4 6 -0.000636836 0.003167551 -0.005088412 5 1 0.002812696 0.001530241 -0.002350664 6 6 0.002018332 0.002414148 0.004214870 7 1 -0.002074350 -0.004066033 0.000425953 8 1 0.000989762 -0.000020700 0.001102390 9 6 -0.001845035 0.004714836 0.006749470 10 1 0.004565719 -0.003506891 0.002050993 11 1 -0.002383536 0.000262580 -0.000010800 12 6 -0.000151979 -0.001820604 -0.003491511 13 1 -0.003247626 0.001105609 -0.002357814 14 6 -0.000851583 0.002285857 -0.002000051 15 1 -0.000711680 -0.000029301 0.000339970 16 1 -0.000183016 -0.000983102 -0.001539856 ------------------------------------------------------------------- Cartesian Forces: Max 0.006749470 RMS 0.002435129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005607936 RMS 0.001690393 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -6.56D-04 DEPred=-4.73D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 2.2236D+00 5.7771D-01 Trust test= 1.39D+00 RLast= 1.93D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00327 0.01073 0.01779 0.02260 Eigenvalues --- 0.02616 0.02767 0.03065 0.03603 0.03921 Eigenvalues --- 0.04209 0.05166 0.05400 0.05649 0.07665 Eigenvalues --- 0.09147 0.09790 0.09934 0.10836 0.11672 Eigenvalues --- 0.12211 0.12388 0.12853 0.15528 0.15997 Eigenvalues --- 0.18564 0.24144 0.26278 0.29447 0.32594 Eigenvalues --- 0.35540 0.35605 0.35649 0.35797 0.36556 Eigenvalues --- 0.36716 0.36750 0.36788 0.36830 0.41930 Eigenvalues --- 0.61340 0.76397 RFO step: Lambda=-6.22461788D-04 EMin= 1.36085779D-03 Quartic linear search produced a step of 0.58214. Iteration 1 RMS(Cart)= 0.02054752 RMS(Int)= 0.00023037 Iteration 2 RMS(Cart)= 0.00027333 RMS(Int)= 0.00007735 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04772 0.00043 -0.00036 0.00122 0.00086 2.04857 R2 2.05346 0.00018 0.00061 -0.00103 -0.00042 2.05304 R3 2.85521 -0.00186 -0.00122 0.00199 0.00073 2.85594 R4 2.95885 -0.00184 0.00171 -0.00127 0.00044 2.95929 R5 2.02999 0.00255 0.00100 0.00069 0.00169 2.03168 R6 2.48454 0.00409 0.00205 -0.00111 0.00090 2.48544 R7 2.02832 0.00125 0.00075 0.00019 0.00094 2.02927 R8 2.02930 -0.00119 -0.00045 0.00009 -0.00036 2.02894 R9 8.32387 -0.00248 -0.05383 0.02225 -0.03159 8.29228 R10 2.02976 0.00157 0.00062 0.00043 0.00105 2.03081 R11 2.02880 -0.00136 -0.00020 0.00012 -0.00008 2.02872 R12 2.48308 0.00561 0.00148 0.00119 0.00271 2.48579 R13 2.02772 0.00226 0.00118 0.00013 0.00130 2.02902 R14 2.86251 -0.00127 0.00068 -0.00029 0.00045 2.86296 R15 2.04936 -0.00008 0.00031 -0.00118 -0.00087 2.04850 R16 2.05031 0.00039 -0.00047 0.00101 0.00054 2.05085 A1 1.86046 0.00058 0.00535 -0.00061 0.00474 1.86520 A2 1.90779 0.00045 -0.00221 0.00850 0.00633 1.91412 A3 1.90179 0.00105 -0.00306 0.00292 -0.00014 1.90165 A4 1.89331 0.00015 -0.00131 -0.00315 -0.00445 1.88885 A5 1.87972 -0.00078 -0.00136 -0.00515 -0.00647 1.87325 A6 2.01459 -0.00134 0.00293 -0.00266 0.00015 2.01474 A7 2.03153 -0.00148 -0.00563 0.00014 -0.00550 2.02602 A8 2.18089 -0.00210 0.00015 -0.00011 0.00000 2.18089 A9 2.06928 0.00360 0.00581 0.00007 0.00587 2.07516 A10 2.09224 0.00280 0.01064 0.00202 0.01275 2.10499 A11 2.13572 -0.00094 -0.00262 -0.00021 -0.00288 2.13284 A12 1.02970 0.00051 0.01515 -0.00045 0.01441 1.04411 A13 2.05512 -0.00186 -0.00794 -0.00179 -0.00981 2.04532 A14 1.51255 0.00120 -0.00860 -0.00923 -0.01785 1.49470 A15 2.20484 -0.00038 -0.00233 0.01227 0.01008 2.21492 A16 1.70198 0.00430 -0.00020 0.01277 0.01226 1.71424 A17 2.03768 -0.00222 -0.01393 -0.00783 -0.02188 2.01580 A18 0.96939 -0.00083 0.01688 -0.00630 0.01058 0.97997 A19 2.05243 -0.00219 -0.00607 -0.00328 -0.00948 2.04295 A20 2.07562 0.00446 0.01354 0.00568 0.01916 2.09478 A21 2.15513 -0.00227 -0.00745 -0.00239 -0.00969 2.14544 A22 2.06804 0.00382 0.00689 0.00115 0.00798 2.07602 A23 2.17403 -0.00155 -0.00785 0.00134 -0.00660 2.16743 A24 2.04024 -0.00226 0.00158 -0.00243 -0.00092 2.03932 A25 2.02433 -0.00124 0.00579 -0.00726 -0.00149 2.02284 A26 1.88275 0.00051 -0.00303 -0.00177 -0.00483 1.87792 A27 1.89383 -0.00009 -0.00566 0.00319 -0.00248 1.89134 A28 1.90279 -0.00016 -0.00350 -0.00262 -0.00615 1.89664 A29 1.89769 0.00068 0.00031 0.01060 0.01094 1.90864 A30 1.85528 0.00044 0.00626 -0.00188 0.00438 1.85966 D1 3.10909 0.00120 -0.01707 0.01036 -0.00673 3.10237 D2 0.02722 0.00070 -0.02331 0.00849 -0.01483 0.01239 D3 1.08693 0.00018 -0.02152 0.00823 -0.01332 1.07361 D4 -1.99494 -0.00032 -0.02776 0.00635 -0.02143 -2.01637 D5 -1.02349 0.00198 -0.02075 0.01907 -0.00173 -1.02522 D6 2.17782 0.00148 -0.02699 0.01719 -0.00984 2.16798 D7 1.52839 -0.00142 0.01167 -0.04086 -0.02920 1.49919 D8 -0.61065 -0.00074 0.01460 -0.03099 -0.01640 -0.62705 D9 -2.61372 -0.00148 0.01174 -0.02950 -0.01778 -2.63150 D10 -2.74316 -0.00061 0.01567 -0.04280 -0.02713 -2.77029 D11 1.40099 0.00006 0.01859 -0.03293 -0.01434 1.38665 D12 -0.60208 -0.00067 0.01574 -0.03144 -0.01572 -0.61779 D13 -0.62538 -0.00189 0.01490 -0.05250 -0.03758 -0.66296 D14 -2.76442 -0.00121 0.01783 -0.04263 -0.02479 -2.78921 D15 1.51570 -0.00195 0.01498 -0.04114 -0.02616 1.48954 D16 -0.03344 0.00027 0.00026 0.00311 0.00337 -0.03007 D17 3.09282 0.00054 0.00502 0.00401 0.00915 3.10197 D18 -1.16688 0.00063 0.00931 0.01909 0.02849 -1.13838 D19 -3.11413 -0.00008 -0.00568 0.00120 -0.00458 -3.11871 D20 0.01213 0.00020 -0.00092 0.00210 0.00119 0.01332 D21 2.03562 0.00028 0.00337 0.01718 0.02054 2.05616 D22 1.83852 0.00204 0.00948 -0.02047 -0.01097 1.82755 D23 -2.24312 0.00125 -0.00602 -0.01949 -0.02546 -2.26858 D24 -0.25716 -0.00059 -0.00342 -0.01988 -0.02341 -0.28057 D25 -0.39744 -0.00031 -0.00315 -0.03078 -0.03384 -0.43128 D26 1.80411 -0.00110 -0.01866 -0.02981 -0.04833 1.75578 D27 -2.49312 -0.00295 -0.01605 -0.03020 -0.04628 -2.53940 D28 -2.53398 0.00125 0.01558 -0.02563 -0.01004 -2.54402 D29 -0.33243 0.00046 0.00007 -0.02466 -0.02453 -0.35697 D30 1.65352 -0.00138 0.00268 -0.02505 -0.02248 1.63104 D31 -1.76432 0.00138 -0.00222 0.00728 0.00525 -1.75907 D32 1.42385 0.00119 -0.01542 0.00578 -0.00950 1.41435 D33 -3.13588 -0.00046 -0.00235 -0.00159 -0.00405 -3.13993 D34 0.05230 -0.00064 -0.01555 -0.00308 -0.01880 0.03350 D35 0.00849 -0.00072 -0.00746 -0.00512 -0.01255 -0.00407 D36 -3.08653 -0.00091 -0.02066 -0.00661 -0.02730 -3.11383 D37 -1.66574 -0.00069 0.01357 0.02089 0.03441 -1.63133 D38 0.46271 -0.00103 0.01094 0.01132 0.02222 0.48493 D39 2.47840 -0.00022 0.01666 0.01343 0.03003 2.50843 D40 1.52176 -0.00102 0.00036 0.01933 0.01973 1.54149 D41 -2.63298 -0.00136 -0.00227 0.00976 0.00754 -2.62544 D42 -0.61729 -0.00055 0.00345 0.01187 0.01535 -0.60194 Item Value Threshold Converged? Maximum Force 0.005608 0.000450 NO RMS Force 0.001690 0.000300 NO Maximum Displacement 0.070473 0.001800 NO RMS Displacement 0.020554 0.001200 NO Predicted change in Energy=-4.225455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711284 0.953005 0.415961 2 1 0 -0.779205 0.645986 1.453413 3 1 0 -1.155242 1.942399 0.350286 4 6 0 -1.521508 0.013209 -0.446789 5 1 0 -1.556237 0.246039 -1.495821 6 6 0 -2.214523 -1.011405 0.000134 7 1 0 -2.216367 -1.255892 1.045773 8 1 0 -2.804243 -1.630329 -0.649423 9 6 0 2.158908 -0.982235 0.357279 10 1 0 2.225781 -0.769506 1.408546 11 1 0 2.657224 -1.865547 0.005205 12 6 0 1.483050 -0.178710 -0.435125 13 1 0 1.426184 -0.408572 -1.482402 14 6 0 0.798568 1.092321 0.024478 15 1 0 1.327011 1.477955 0.888843 16 1 0 0.882513 1.846749 -0.751141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084058 0.000000 3 H 1.086422 1.743267 0.000000 4 C 1.511296 2.135928 2.119257 0.000000 5 H 2.206503 3.075991 2.539004 1.075121 0.000000 6 C 2.508296 2.630419 3.157474 1.315236 2.062132 7 H 2.746118 2.418417 3.440748 2.078746 3.025106 8 H 3.491295 3.701933 4.059927 2.094681 2.407212 9 C 3.462167 3.533429 4.420082 3.896524 4.329543 10 H 3.546635 3.321983 4.461576 4.254067 4.875483 11 H 4.411326 4.496014 5.399484 4.603893 4.946224 12 C 2.611556 3.060146 3.475134 3.010704 3.246960 13 H 3.166456 3.820320 3.943294 3.152663 3.053446 14 C 1.565988 2.174957 2.155494 2.601793 2.927901 15 H 2.157275 2.333893 2.582118 3.470368 3.939208 16 H 2.168201 3.010515 2.318348 3.038720 3.010701 6 7 8 9 10 6 C 0.000000 7 H 1.073843 0.000000 8 H 1.073667 1.832891 0.000000 9 C 4.388087 4.437560 5.105522 0.000000 10 H 4.664595 4.483398 5.502490 1.074657 0.000000 11 H 4.946060 5.020592 5.505587 1.073553 1.832161 12 C 3.815086 4.127840 4.531446 1.315425 2.073599 13 H 3.976942 4.514177 4.481413 2.061650 3.021127 14 C 3.674912 3.955626 4.565875 2.503011 2.723781 15 H 4.419183 4.478177 5.393974 2.650877 2.475674 16 H 4.280782 4.739023 5.068786 3.295593 3.648754 11 12 13 14 15 11 H 0.000000 12 C 2.101903 0.000000 13 H 2.418928 1.073712 0.000000 14 C 3.493417 1.515015 2.217491 0.000000 15 H 3.705306 2.126448 3.031769 1.084017 0.000000 16 H 4.183635 2.136117 2.432446 1.085262 1.738717 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 0.681687 0.988700 -0.397460 2 1 0 0.704920 0.729759 -1.449882 3 1 0 1.118628 1.979244 -0.306809 4 6 0 1.539647 0.020388 0.383750 5 1 0 1.620198 0.205899 1.439677 6 6 0 2.221288 -0.974760 -0.140552 7 1 0 2.177537 -1.171640 -1.195285 8 1 0 2.846115 -1.615489 0.452590 9 6 0 -2.163999 -0.980721 -0.297196 10 1 0 -2.281058 -0.721437 -1.333514 11 1 0 -2.637104 -1.884840 0.036353 12 6 0 -1.460294 -0.206011 0.499651 13 1 0 -1.353249 -0.482346 1.531658 14 6 0 -0.809897 1.092452 0.068085 15 1 0 -1.381116 1.510585 -0.752871 16 1 0 -0.865458 1.809973 0.880408 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7790719 2.1371024 1.7732195 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 217.8724933633 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) = -231.686160725 A.U. after 11 cycles Convg = 0.2053D-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 0.000650716 -0.002454582 0.001229585 2 1 0.000176667 -0.002582056 -0.000849679 3 1 0.000251650 0.000684750 0.001020318 4 6 0.000441571 0.002663581 -0.003358055 5 1 0.002122688 0.000867172 -0.001701224 6 6 0.001628730 0.001513446 0.002968731 7 1 -0.001106142 -0.002601549 0.000110165 8 1 0.000620481 0.000070604 0.000611248 9 6 -0.001778775 0.003131093 0.003724780 10 1 0.002952944 -0.002060596 0.001061073 11 1 -0.001376206 0.000372646 -0.000121598 12 6 -0.000895100 -0.001443145 -0.000777725 13 1 -0.002707392 0.000309504 -0.001397459 14 6 -0.000881886 0.002188757 -0.001349144 15 1 -0.000523011 0.000952489 0.000322091 16 1 0.000423064 -0.001612116 -0.001493107 ------------------------------------------------------------------- Cartesian Forces: Max 0.003724780 RMS 0.001681547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003246389 RMS 0.001222934 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 DE= -6.88D-04 DEPred=-4.23D-04 R= 1.63D+00 SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.2236D+00 4.6668D-01 Trust test= 1.63D+00 RLast= 1.56D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00275 0.01044 0.01753 0.02225 Eigenvalues --- 0.02657 0.02770 0.03227 0.03652 0.03889 Eigenvalues --- 0.04367 0.05330 0.05401 0.05741 0.07840 Eigenvalues --- 0.08511 0.09769 0.10191 0.10897 0.11889 Eigenvalues --- 0.12304 0.12338 0.13239 0.15493 0.16069 Eigenvalues --- 0.17245 0.20095 0.25964 0.29513 0.32461 Eigenvalues --- 0.35551 0.35608 0.35648 0.36012 0.36554 Eigenvalues --- 0.36710 0.36722 0.36828 0.36864 0.39078 Eigenvalues --- 0.61321 0.67513 RFO step: Lambda=-1.08054941D-03 EMin= 1.31120936D-03 Quartic linear search produced a step of 1.89965. Iteration 1 RMS(Cart)= 0.07601860 RMS(Int)= 0.00273549 Iteration 2 RMS(Cart)= 0.00334272 RMS(Int)= 0.00074826 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00074826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04857 -0.00009 0.00162 -0.00110 0.00053 2.04910 R2 2.05304 0.00046 -0.00080 0.00226 0.00146 2.05450 R3 2.85594 -0.00179 0.00138 -0.00259 -0.00121 2.85472 R4 2.95929 -0.00168 0.00083 -0.00914 -0.00890 2.95039 R5 2.03168 0.00178 0.00321 -0.00036 0.00285 2.03453 R6 2.48544 0.00281 0.00171 0.00176 0.00302 2.48846 R7 2.02927 0.00070 0.00179 -0.00026 0.00153 2.03080 R8 2.02894 -0.00075 -0.00069 0.00017 -0.00052 2.02842 R9 8.29228 -0.00271 -0.06000 0.02979 -0.02982 8.26247 R10 2.03081 0.00081 0.00199 -0.00032 0.00168 2.03248 R11 2.02872 -0.00091 -0.00015 0.00019 0.00004 2.02876 R12 2.48579 0.00314 0.00515 -0.00137 0.00393 2.48973 R13 2.02902 0.00144 0.00247 -0.00010 0.00237 2.03139 R14 2.86296 -0.00104 0.00086 0.00120 0.00177 2.86474 R15 2.04850 0.00034 -0.00165 0.00195 0.00030 2.04879 R16 2.05085 -0.00002 0.00102 -0.00079 0.00023 2.05108 A1 1.86520 0.00031 0.00900 0.00578 0.01457 1.87977 A2 1.91412 0.00012 0.01202 -0.00630 0.00624 1.92036 A3 1.90165 0.00116 -0.00027 -0.00081 -0.00110 1.90054 A4 1.88885 0.00015 -0.00846 0.00431 -0.00375 1.88511 A5 1.87325 -0.00051 -0.01228 0.00488 -0.00648 1.86677 A6 2.01474 -0.00115 0.00028 -0.00655 -0.00808 2.00666 A7 2.02602 -0.00091 -0.01046 -0.00359 -0.01352 2.01251 A8 2.18089 -0.00155 0.00000 0.00278 0.00153 2.18242 A9 2.07516 0.00246 0.01116 0.00089 0.01261 2.08777 A10 2.10499 0.00171 0.02422 0.00167 0.02558 2.13057 A11 2.13284 -0.00058 -0.00548 -0.00027 -0.00644 2.12640 A12 1.04411 0.00019 0.02737 0.00724 0.03176 1.07587 A13 2.04532 -0.00113 -0.01863 -0.00146 -0.01911 2.02620 A14 1.49470 0.00081 -0.03392 -0.02624 -0.05841 1.43629 A15 2.21492 -0.00030 0.01915 0.03079 0.05131 2.26623 A16 1.71424 0.00325 0.02328 0.01683 0.03935 1.75359 A17 2.01580 -0.00153 -0.04156 -0.00216 -0.04338 1.97242 A18 0.97997 -0.00099 0.02010 -0.01246 0.00703 0.98700 A19 2.04295 -0.00137 -0.01802 0.00138 -0.01628 2.02667 A20 2.09478 0.00276 0.03640 -0.00037 0.03569 2.13047 A21 2.14544 -0.00138 -0.01841 -0.00099 -0.01949 2.12595 A22 2.07602 0.00232 0.01517 -0.00070 0.01377 2.08979 A23 2.16743 -0.00073 -0.01253 -0.00196 -0.01388 2.15355 A24 2.03932 -0.00159 -0.00175 0.00294 0.00049 2.03982 A25 2.02284 -0.00117 -0.00283 -0.00038 -0.00650 2.01634 A26 1.87792 0.00054 -0.00917 -0.00053 -0.00895 1.86897 A27 1.89134 0.00036 -0.00472 -0.00209 -0.00586 1.88548 A28 1.89664 0.00013 -0.01168 0.00453 -0.00633 1.89030 A29 1.90864 0.00008 0.02079 -0.00747 0.01427 1.92291 A30 1.85966 0.00017 0.00832 0.00678 0.01472 1.87438 D1 3.10237 0.00080 -0.01278 0.01711 0.00435 3.10671 D2 0.01239 0.00064 -0.02818 0.01530 -0.01318 -0.00079 D3 1.07361 0.00028 -0.02531 0.01123 -0.01438 1.05923 D4 -2.01637 0.00012 -0.04071 0.00942 -0.03190 -2.04827 D5 -1.02522 0.00158 -0.00329 0.00607 0.00187 -1.02335 D6 2.16798 0.00142 -0.01869 0.00425 -0.01565 2.15233 D7 1.49919 -0.00133 -0.05547 -0.08966 -0.14530 1.35389 D8 -0.62705 -0.00112 -0.03116 -0.09489 -0.12611 -0.75317 D9 -2.63150 -0.00178 -0.03378 -0.10149 -0.13577 -2.76727 D10 -2.77029 -0.00065 -0.05154 -0.08072 -0.13220 -2.90249 D11 1.38665 -0.00044 -0.02724 -0.08595 -0.11301 1.27364 D12 -0.61779 -0.00109 -0.02985 -0.09255 -0.12267 -0.74047 D13 -0.66296 -0.00158 -0.07139 -0.07583 -0.14678 -0.80974 D14 -2.78921 -0.00137 -0.04708 -0.08107 -0.12760 -2.91680 D15 1.48954 -0.00202 -0.04970 -0.08766 -0.13726 1.35228 D16 -0.03007 -0.00010 0.00641 0.00304 0.00927 -0.02080 D17 3.10197 0.00021 0.01738 -0.00383 0.01432 3.11628 D18 -1.13838 0.00012 0.05413 0.03702 0.09136 -1.04702 D19 -3.11871 -0.00017 -0.00870 0.00130 -0.00823 -3.12694 D20 0.01332 0.00015 0.00226 -0.00557 -0.00318 0.01014 D21 2.05616 0.00005 0.03902 0.03528 0.07386 2.13002 D22 1.82755 0.00109 -0.02085 -0.05143 -0.07227 1.75528 D23 -2.26858 0.00085 -0.04837 -0.03929 -0.08820 -2.35678 D24 -0.28057 -0.00026 -0.04447 -0.04218 -0.08761 -0.36818 D25 -0.43128 -0.00035 -0.06429 -0.07081 -0.13466 -0.56594 D26 1.75578 -0.00059 -0.09181 -0.05867 -0.15058 1.60519 D27 -2.53940 -0.00170 -0.08791 -0.06155 -0.15000 -2.68940 D28 -2.54402 0.00055 -0.01908 -0.05830 -0.07652 -2.62054 D29 -0.35697 0.00031 -0.04661 -0.04616 -0.09244 -0.44941 D30 1.63104 -0.00080 -0.04270 -0.04904 -0.09186 1.53919 D31 -1.75907 0.00140 0.00997 0.01488 0.02451 -1.73457 D32 1.41435 0.00151 -0.01805 0.00411 -0.01493 1.39942 D33 -3.13993 -0.00025 -0.00770 -0.00006 -0.00801 3.13525 D34 0.03350 -0.00014 -0.03572 -0.01083 -0.04744 -0.01394 D35 -0.00407 -0.00037 -0.02384 0.00594 -0.01765 -0.02171 D36 -3.11383 -0.00026 -0.05186 -0.00483 -0.05708 3.11228 D37 -1.63133 -0.00101 0.06537 0.02741 0.09282 -1.53851 D38 0.48493 -0.00101 0.04221 0.02996 0.07202 0.55695 D39 2.50843 -0.00070 0.05705 0.03647 0.09395 2.60238 D40 1.54149 -0.00097 0.03747 0.01690 0.05420 1.59569 D41 -2.62544 -0.00097 0.01431 0.01945 0.03340 -2.59204 D42 -0.60194 -0.00066 0.02916 0.02597 0.05533 -0.54661 Item Value Threshold Converged? Maximum Force 0.003246 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.244444 0.001800 NO RMS Displacement 0.076020 0.001200 NO Predicted change in Energy=-1.128418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686187 0.930676 0.443197 2 1 0 -0.689934 0.551969 1.459245 3 1 0 -1.124638 1.925406 0.459524 4 6 0 -1.546101 0.055665 -0.438267 5 1 0 -1.629638 0.375394 -1.462925 6 6 0 -2.203513 -1.011200 -0.033714 7 1 0 -2.159114 -1.357498 0.982643 8 1 0 -2.819152 -1.583722 -0.701079 9 6 0 2.145440 -0.957839 0.414453 10 1 0 2.231457 -0.711308 1.457821 11 1 0 2.610447 -1.874863 0.105585 12 6 0 1.493382 -0.189616 -0.434357 13 1 0 1.435800 -0.469161 -1.470740 14 6 0 0.792651 1.092574 -0.030530 15 1 0 1.343258 1.537483 0.790642 16 1 0 0.806473 1.801510 -0.852280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084338 0.000000 3 H 1.087195 1.753494 0.000000 4 C 1.510654 2.140069 2.116505 0.000000 5 H 2.198122 3.074622 2.520589 1.076628 0.000000 6 C 2.510101 2.638815 3.167161 1.316835 2.072346 7 H 2.774213 2.455952 3.481559 2.095662 3.043691 8 H 3.490144 3.709683 4.066000 2.092204 2.415262 9 C 3.403737 3.377937 4.359879 3.921963 4.421908 10 H 3.498317 3.182829 4.383176 4.295736 4.961827 11 H 4.341984 4.314444 5.340241 4.615149 5.049970 12 C 2.603013 2.983714 3.482293 3.049366 3.336231 13 H 3.182063 3.761152 4.001963 3.198933 3.179661 14 C 1.561278 2.170194 2.147034 2.590597 2.904064 15 H 2.146528 2.356298 2.520047 3.471945 3.907317 16 H 2.159779 3.023862 2.337813 2.958714 2.888136 6 7 8 9 10 6 C 0.000000 7 H 1.074651 0.000000 8 H 1.073392 1.822566 0.000000 9 C 4.372310 4.360246 5.126725 0.000000 10 H 4.688664 4.463235 5.561529 1.075544 0.000000 11 H 4.892804 4.877049 5.496910 1.073575 1.823742 12 C 3.808221 4.088099 4.540112 1.317507 2.096963 13 H 3.950120 4.442030 4.465338 2.072763 3.044368 14 C 3.660993 3.967655 4.545032 2.496446 2.745787 15 H 4.444653 4.548010 5.412284 2.647952 2.508204 16 H 4.200167 4.705420 4.962642 3.318351 3.698838 11 12 13 14 15 11 H 0.000000 12 C 2.092708 0.000000 13 H 2.416732 1.074965 0.000000 14 C 3.482613 1.515953 2.219654 0.000000 15 H 3.703941 2.122742 3.024737 1.084175 0.000000 16 H 4.205656 2.147344 2.436081 1.085382 1.748440 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 0.649096 0.951216 -0.461043 2 1 0 0.595980 0.589063 -1.481734 3 1 0 1.075879 1.950812 -0.486708 4 6 0 1.568728 0.071505 0.352874 5 1 0 1.710069 0.375506 1.375975 6 6 0 2.211408 -0.981426 -0.107943 7 1 0 2.109893 -1.311697 -1.125533 8 1 0 2.871431 -1.557911 0.511899 9 6 0 -2.156852 -0.968347 -0.295628 10 1 0 -2.307415 -0.705919 -1.327740 11 1 0 -2.593460 -1.895275 0.024905 12 6 0 -1.462983 -0.206879 0.525675 13 1 0 -1.340892 -0.502512 1.551953 14 6 0 -0.800379 1.089258 0.102477 15 1 0 -1.403398 1.541353 -0.676890 16 1 0 -0.772197 1.784611 0.935392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8037131 2.1378502 1.7842012 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 218.0104708360 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) = -231.687681232 A.U. after 11 cycles Convg = 0.9084D-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 0.000183887 -0.002851234 0.000573465 2 1 -0.000521264 -0.001534419 -0.001106733 3 1 0.000344508 0.000201077 0.002374553 4 6 0.001560799 0.000927477 -0.000501660 5 1 0.000496547 -0.000633605 -0.000833667 6 6 0.000756118 0.000831934 -0.000066154 7 1 0.000798865 0.000279996 -0.000189981 8 1 0.000110456 0.000145847 -0.000310004 9 6 -0.000581438 -0.000458350 -0.001663884 10 1 -0.000015184 0.000451201 -0.000537159 11 1 0.000628947 0.000482034 -0.000120990 12 6 -0.003777932 -0.000791981 0.004609911 13 1 -0.001739157 -0.000720427 0.000402497 14 6 0.000084030 0.002691589 -0.001047593 15 1 -0.000100880 0.002457303 -0.000697500 16 1 0.001771699 -0.001478440 -0.000885103 ------------------------------------------------------------------- Cartesian Forces: Max 0.004609911 RMS 0.001372977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002824923 RMS 0.000914486 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -1.52D-03 DEPred=-1.13D-03 R= 1.35D+00 SS= 1.41D+00 RLast= 5.77D-01 DXNew= 2.2236D+00 1.7306D+00 Trust test= 1.35D+00 RLast= 5.77D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00175 0.01032 0.01684 0.02053 Eigenvalues --- 0.02647 0.02754 0.03226 0.03713 0.03935 Eigenvalues --- 0.04438 0.05352 0.05384 0.05910 0.06977 Eigenvalues --- 0.08190 0.09653 0.10359 0.10748 0.11791 Eigenvalues --- 0.12264 0.12585 0.14082 0.15077 0.16144 Eigenvalues --- 0.17485 0.21119 0.25891 0.29566 0.32247 Eigenvalues --- 0.35553 0.35609 0.35656 0.35989 0.36545 Eigenvalues --- 0.36690 0.36718 0.36828 0.36867 0.39434 Eigenvalues --- 0.61219 0.69730 RFO step: Lambda=-1.33131058D-03 EMin= 1.30918499D-03 Quartic linear search produced a step of 0.78784. Iteration 1 RMS(Cart)= 0.09857400 RMS(Int)= 0.00449653 Iteration 2 RMS(Cart)= 0.00531275 RMS(Int)= 0.00177142 Iteration 3 RMS(Cart)= 0.00000914 RMS(Int)= 0.00177140 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00177140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04910 -0.00050 0.00042 0.00006 0.00048 2.04958 R2 2.05450 0.00008 0.00115 -0.00031 0.00084 2.05534 R3 2.85472 -0.00074 -0.00096 0.00233 0.00168 2.85640 R4 2.95039 -0.00044 -0.00701 -0.00463 -0.01289 2.93749 R5 2.03453 0.00057 0.00224 0.00034 0.00259 2.03712 R6 2.48846 -0.00073 0.00238 -0.00133 0.00043 2.48889 R7 2.03080 -0.00024 0.00120 -0.00017 0.00103 2.03183 R8 2.02842 0.00005 -0.00041 0.00023 -0.00018 2.02824 R9 8.26247 -0.00282 -0.02349 0.09173 0.06894 8.33141 R10 2.03248 -0.00042 0.00132 0.00010 0.00142 2.03391 R11 2.02876 -0.00010 0.00003 -0.00002 0.00001 2.02877 R12 2.48973 -0.00041 0.00310 -0.00041 0.00302 2.49275 R13 2.03139 -0.00011 0.00187 -0.00022 0.00164 2.03303 R14 2.86474 -0.00061 0.00140 -0.00227 -0.00169 2.86305 R15 2.04879 0.00043 0.00023 0.00027 0.00050 2.04930 R16 2.05108 -0.00027 0.00018 0.00019 0.00037 2.05144 A1 1.87977 -0.00037 0.01148 -0.00292 0.00796 1.88773 A2 1.92036 0.00002 0.00492 0.00813 0.01433 1.93469 A3 1.90054 0.00123 -0.00087 0.00341 0.00279 1.90334 A4 1.88511 0.00011 -0.00295 0.00166 -0.00002 1.88509 A5 1.86677 -0.00035 -0.00510 0.00042 -0.00232 1.86445 A6 2.00666 -0.00067 -0.00637 -0.01068 -0.02178 1.98488 A7 2.01251 0.00060 -0.01065 0.00058 -0.00904 2.00346 A8 2.18242 -0.00047 0.00121 0.00319 0.00214 2.18456 A9 2.08777 -0.00014 0.00994 -0.00377 0.00723 2.09500 A10 2.13057 -0.00043 0.02015 -0.00549 0.01275 2.14333 A11 2.12640 0.00004 -0.00507 0.00296 -0.00186 2.12454 A12 1.07587 -0.00016 0.02503 -0.01395 0.00588 1.08175 A13 2.02620 0.00039 -0.01506 0.00253 -0.01088 2.01532 A14 1.43629 -0.00027 -0.04601 -0.00767 -0.04984 1.38644 A15 2.26623 -0.00021 0.04043 0.02312 0.06562 2.33185 A16 1.75359 0.00157 0.03100 0.03335 0.06261 1.81620 A17 1.97242 -0.00032 -0.03418 -0.00122 -0.03362 1.93880 A18 0.98700 -0.00140 0.00554 -0.03560 -0.03085 0.95615 A19 2.02667 -0.00009 -0.01283 0.00104 -0.01105 2.01561 A20 2.13047 -0.00029 0.02811 -0.00284 0.02548 2.15595 A21 2.12595 0.00038 -0.01535 0.00182 -0.01451 2.11145 A22 2.08979 -0.00021 0.01085 -0.00304 0.00616 2.09595 A23 2.15355 0.00098 -0.01094 0.00559 -0.00278 2.15077 A24 2.03982 -0.00077 0.00039 -0.00253 -0.00390 2.03591 A25 2.01634 -0.00188 -0.00512 -0.01979 -0.03346 1.98289 A26 1.86897 0.00112 -0.00705 0.00849 0.00396 1.87294 A27 1.88548 0.00139 -0.00462 0.00611 0.00379 1.88927 A28 1.89030 0.00053 -0.00499 0.00503 0.00239 1.89269 A29 1.92291 -0.00024 0.01124 0.00614 0.01974 1.94264 A30 1.87438 -0.00087 0.01160 -0.00531 0.00517 1.87954 D1 3.10671 0.00000 0.00342 0.03223 0.03602 -3.14046 D2 -0.00079 0.00040 -0.01038 0.03239 0.02137 0.02058 D3 1.05923 0.00037 -0.01133 0.03027 0.01834 1.07757 D4 -2.04827 0.00077 -0.02513 0.03043 0.00369 -2.04458 D5 -1.02335 0.00117 0.00148 0.03532 0.03480 -0.98855 D6 2.15233 0.00156 -0.01233 0.03548 0.02016 2.17249 D7 1.35389 -0.00093 -0.11447 -0.07803 -0.19266 1.16124 D8 -0.75317 -0.00123 -0.09936 -0.07804 -0.17756 -0.93073 D9 -2.76727 -0.00148 -0.10697 -0.07919 -0.18751 -2.95478 D10 -2.90249 -0.00092 -0.10415 -0.07950 -0.18314 -3.08562 D11 1.27364 -0.00122 -0.08904 -0.07951 -0.16804 1.10560 D12 -0.74047 -0.00147 -0.09665 -0.08066 -0.17799 -0.91845 D13 -0.80974 -0.00145 -0.11564 -0.08371 -0.19794 -1.00768 D14 -2.91680 -0.00175 -0.10053 -0.08372 -0.18285 -3.09965 D15 1.35228 -0.00200 -0.10814 -0.08487 -0.19279 1.15948 D16 -0.02080 -0.00068 0.00730 0.00177 0.00894 -0.01187 D17 3.11628 -0.00019 0.01128 0.00137 0.01412 3.13040 D18 -1.04702 -0.00052 0.07198 0.02291 0.09548 -0.95154 D19 -3.12694 -0.00028 -0.00649 0.00184 -0.00612 -3.13306 D20 0.01014 0.00021 -0.00251 0.00145 -0.00094 0.00920 D21 2.13002 -0.00012 0.05819 0.02298 0.08042 2.21044 D22 1.75528 -0.00070 -0.05694 -0.05540 -0.11173 1.64354 D23 -2.35678 0.00003 -0.06948 -0.03339 -0.10315 -2.45993 D24 -0.36818 0.00043 -0.06902 -0.03663 -0.10610 -0.47429 D25 -0.56594 -0.00047 -0.10609 -0.06432 -0.17018 -0.73612 D26 1.60519 0.00026 -0.11863 -0.04232 -0.16160 1.44359 D27 -2.68940 0.00066 -0.11817 -0.04556 -0.16456 -2.85395 D28 -2.62054 -0.00070 -0.06028 -0.06761 -0.12700 -2.74754 D29 -0.44941 0.00003 -0.07283 -0.04561 -0.11842 -0.56782 D30 1.53919 0.00043 -0.07237 -0.04885 -0.12137 1.41781 D31 -1.73457 0.00164 0.01931 0.02648 0.04328 -1.69129 D32 1.39942 0.00260 -0.01176 0.02963 0.01397 1.41340 D33 3.13525 0.00024 -0.00631 0.00364 -0.00297 3.13228 D34 -0.01394 0.00120 -0.03738 0.00680 -0.03228 -0.04622 D35 -0.02171 0.00026 -0.01390 0.00489 -0.00879 -0.03050 D36 3.11228 0.00122 -0.04497 0.00804 -0.03810 3.07418 D37 -1.53851 -0.00146 0.07313 -0.00182 0.07081 -1.46770 D38 0.55695 -0.00086 0.05674 -0.00017 0.05607 0.61302 D39 2.60238 -0.00173 0.07402 -0.00020 0.07511 2.67750 D40 1.59569 -0.00052 0.04270 0.00125 0.04248 1.63816 D41 -2.59204 0.00008 0.02631 0.00290 0.02774 -2.56430 D42 -0.54661 -0.00079 0.04359 0.00287 0.04678 -0.49983 Item Value Threshold Converged? Maximum Force 0.002825 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.302033 0.001800 NO RMS Displacement 0.098805 0.001200 NO Predicted change in Energy=-1.263135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649944 0.884407 0.483013 2 1 0 -0.575452 0.411586 1.456270 3 1 0 -1.077191 1.875283 0.619353 4 6 0 -1.568001 0.100845 -0.426913 5 1 0 -1.687207 0.515690 -1.414724 6 6 0 -2.215866 -0.995121 -0.089586 7 1 0 -2.135863 -1.442508 0.884835 8 1 0 -2.863284 -1.502834 -0.778821 9 6 0 2.155203 -0.914612 0.480262 10 1 0 2.279822 -0.606112 1.503840 11 1 0 2.595335 -1.860220 0.225930 12 6 0 1.491981 -0.211131 -0.417117 13 1 0 1.408891 -0.568279 -1.428533 14 6 0 0.779336 1.086188 -0.093849 15 1 0 1.357125 1.617852 0.654155 16 1 0 0.705745 1.724436 -0.968893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084592 0.000000 3 H 1.087641 1.759142 0.000000 4 C 1.511544 2.151301 2.117592 0.000000 5 H 2.193917 3.080494 2.521524 1.077997 0.000000 6 C 2.512490 2.656963 3.168342 1.317064 2.077984 7 H 2.789974 2.489797 3.492707 2.103589 3.053490 8 H 3.491420 3.727574 4.068991 2.091263 2.421150 9 C 3.332466 3.188710 4.272146 3.964388 4.516730 10 H 3.441986 3.031594 4.267221 4.362722 5.051116 11 H 4.258041 4.090077 5.253210 4.648156 5.164965 12 C 2.568712 2.858607 3.468146 3.075860 3.410385 13 H 3.162769 3.635910 4.042949 3.211364 3.280397 14 C 1.554454 2.166428 2.139631 2.567456 2.855524 15 H 2.143725 2.415227 2.448138 3.467908 3.842262 16 H 2.156751 3.040799 2.392518 2.846000 2.717730 6 7 8 9 10 6 C 0.000000 7 H 1.075199 0.000000 8 H 1.073297 1.816736 0.000000 9 C 4.408793 4.342304 5.207351 0.000000 10 H 4.785556 4.536629 5.697911 1.076296 0.000000 11 H 4.898531 4.795089 5.561814 1.073581 1.818073 12 C 3.803951 4.046310 4.557155 1.319105 2.113475 13 H 3.887652 4.322179 4.421199 2.078564 3.059210 14 C 3.647342 3.981271 4.521162 2.495158 2.769106 15 H 4.488546 4.649730 5.440951 2.660928 2.553301 16 H 4.087173 4.641183 4.815534 3.341489 3.744807 11 12 13 14 15 11 H 0.000000 12 C 2.085760 0.000000 13 H 2.411226 1.075836 0.000000 14 C 3.475836 1.515058 2.216976 0.000000 15 H 3.716655 2.123908 3.019840 1.084442 0.000000 16 H 4.224679 2.160797 2.441767 1.085577 1.752124 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 -0.600025 0.890080 0.531058 2 1 0 -0.452317 0.409889 1.492276 3 1 0 -1.005029 1.883990 0.707344 4 6 0 -1.595981 0.121514 -0.306882 5 1 0 -1.790002 0.544255 -1.279364 6 6 0 -2.225561 -0.970570 0.074745 7 1 0 -2.072013 -1.425388 1.036834 8 1 0 -2.931285 -1.467382 -0.563297 9 6 0 2.177743 -0.935328 0.291839 10 1 0 2.387253 -0.635071 1.303948 11 1 0 2.586564 -1.883284 -0.002814 12 6 0 1.451634 -0.219447 -0.545012 13 1 0 1.284009 -0.568826 -1.548634 14 6 0 0.780243 1.082299 -0.157595 15 1 0 1.421526 1.603314 0.544768 16 1 0 0.642973 1.727219 -1.019982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9447598 2.1180314 1.7910481 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 218.3241074256 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) = -231.689133962 A.U. after 13 cycles Convg = 0.5492D-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 -0.001244966 -0.000164750 -0.001006794 2 1 -0.001106387 -0.000989603 -0.001623176 3 1 -0.000243691 -0.000215145 0.002589671 4 6 0.002400838 -0.000044382 0.001840325 5 1 -0.000366647 -0.001377590 0.000019907 6 6 -0.000111671 -0.000268723 -0.001259920 7 1 0.001783635 0.001781114 -0.000199592 8 1 -0.000313634 0.000486102 -0.000781349 9 6 -0.000170249 -0.002777189 -0.004670572 10 1 -0.001843368 0.002187036 -0.001771426 11 1 0.001787927 0.000386288 -0.000119897 12 6 -0.003160624 0.000294813 0.005407860 13 1 -0.000876379 -0.001378643 0.001613189 14 6 0.001242284 0.001589928 0.001667824 15 1 -0.000038513 0.002395950 -0.000930262 16 1 0.002261444 -0.001905206 -0.000775789 ------------------------------------------------------------------- Cartesian Forces: Max 0.005407860 RMS 0.001744461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003452568 RMS 0.001091943 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.45D-03 DEPred=-1.26D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 7.30D-01 DXNew= 2.9105D+00 2.1899D+00 Trust test= 1.15D+00 RLast= 7.30D-01 DXMaxT set to 2.19D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00161 0.01001 0.01611 0.01929 Eigenvalues --- 0.02610 0.02718 0.03264 0.03664 0.03837 Eigenvalues --- 0.04824 0.05182 0.05483 0.05828 0.06732 Eigenvalues --- 0.08030 0.09388 0.10230 0.10688 0.11560 Eigenvalues --- 0.12183 0.12567 0.12923 0.14692 0.16055 Eigenvalues --- 0.17590 0.21082 0.25946 0.29630 0.32011 Eigenvalues --- 0.35552 0.35608 0.35654 0.35970 0.36540 Eigenvalues --- 0.36683 0.36719 0.36829 0.36838 0.39670 Eigenvalues --- 0.61357 0.70564 RFO step: Lambda=-9.97861401D-04 EMin= 1.50163990D-03 Quartic linear search produced a step of 0.36021. Iteration 1 RMS(Cart)= 0.05939069 RMS(Int)= 0.00167856 Iteration 2 RMS(Cart)= 0.00180826 RMS(Int)= 0.00075095 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00075095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04958 -0.00110 0.00017 -0.00169 -0.00151 2.04807 R2 2.05534 0.00022 0.00030 0.00074 0.00104 2.05638 R3 2.85640 -0.00092 0.00061 -0.00364 -0.00260 2.85380 R4 2.93749 0.00104 -0.00464 -0.00276 -0.00777 2.92973 R5 2.03712 -0.00051 0.00093 -0.00087 0.00006 2.03718 R6 2.48889 -0.00194 0.00016 -0.00030 -0.00024 2.48866 R7 2.03183 -0.00079 0.00037 -0.00089 -0.00052 2.03131 R8 2.02824 0.00046 -0.00006 0.00037 0.00030 2.02854 R9 8.33141 -0.00198 0.02483 0.09373 0.11858 8.44999 R10 2.03391 -0.00127 0.00051 -0.00157 -0.00106 2.03285 R11 2.02877 0.00042 0.00000 0.00035 0.00035 2.02913 R12 2.49275 -0.00345 0.00109 -0.00346 -0.00202 2.49073 R13 2.03303 -0.00099 0.00059 -0.00114 -0.00055 2.03249 R14 2.86305 -0.00005 -0.00061 0.00040 -0.00052 2.86253 R15 2.04930 0.00051 0.00018 0.00067 0.00085 2.05015 R16 2.05144 -0.00065 0.00013 -0.00038 -0.00025 2.05119 A1 1.88773 -0.00060 0.00287 0.00075 0.00338 1.89111 A2 1.93469 -0.00060 0.00516 -0.01207 -0.00648 1.92821 A3 1.90334 0.00087 0.00101 0.00064 0.00137 1.90471 A4 1.88509 -0.00003 -0.00001 0.00745 0.00785 1.89294 A5 1.86445 0.00073 -0.00084 0.01302 0.01317 1.87761 A6 1.98488 -0.00036 -0.00785 -0.00834 -0.01775 1.96712 A7 2.00346 0.00123 -0.00326 0.00379 0.00084 2.00431 A8 2.18456 0.00007 0.00077 0.00014 0.00023 2.18479 A9 2.09500 -0.00131 0.00261 -0.00395 -0.00101 2.09399 A10 2.14333 -0.00155 0.00459 -0.00453 -0.00092 2.14240 A11 2.12454 0.00032 -0.00067 0.00117 0.00136 2.12590 A12 1.08175 -0.00019 0.00212 -0.01343 -0.01317 1.06858 A13 2.01532 0.00123 -0.00392 0.00337 -0.00045 2.01487 A14 1.38644 -0.00087 -0.01795 0.00919 -0.00732 1.37913 A15 2.33185 -0.00030 0.02364 0.00767 0.03165 2.36350 A16 1.81620 -0.00025 0.02255 0.03340 0.05442 1.87063 A17 1.93880 0.00093 -0.01211 0.01008 -0.00118 1.93762 A18 0.95615 -0.00111 -0.01111 -0.04291 -0.05392 0.90223 A19 2.01561 0.00077 -0.00398 0.00631 0.00184 2.01745 A20 2.15595 -0.00219 0.00918 -0.01163 -0.00123 2.15472 A21 2.11145 0.00142 -0.00523 0.00551 -0.00048 2.11096 A22 2.09595 -0.00171 0.00222 -0.00379 -0.00225 2.09370 A23 2.15077 0.00140 -0.00100 0.00242 0.00268 2.15344 A24 2.03591 0.00034 -0.00141 0.00136 -0.00080 2.03511 A25 1.98289 -0.00086 -0.01205 -0.00551 -0.02100 1.96189 A26 1.87294 0.00109 0.00143 0.00861 0.01126 1.88420 A27 1.88927 0.00137 0.00137 0.00512 0.00703 1.89630 A28 1.89269 0.00061 0.00086 0.00934 0.01116 1.90385 A29 1.94264 -0.00134 0.00711 -0.01760 -0.00948 1.93316 A30 1.87954 -0.00080 0.00186 0.00128 0.00263 1.88217 D1 -3.14046 -0.00055 0.01297 0.02690 0.03984 -3.10062 D2 0.02058 0.00000 0.00770 0.02832 0.03560 0.05618 D3 1.07757 0.00054 0.00661 0.02840 0.03471 1.11228 D4 -2.04458 0.00109 0.00133 0.02982 0.03047 -2.01411 D5 -0.98855 -0.00013 0.01254 0.01217 0.02386 -0.96469 D6 2.17249 0.00041 0.00726 0.01359 0.01962 2.19211 D7 1.16124 -0.00043 -0.06940 -0.03677 -0.10632 1.05492 D8 -0.93073 -0.00141 -0.06396 -0.05096 -0.11496 -1.04569 D9 -2.95478 -0.00174 -0.06754 -0.05952 -0.12767 -3.08245 D10 -3.08562 -0.00029 -0.06597 -0.02855 -0.09441 3.10315 D11 1.10560 -0.00128 -0.06053 -0.04275 -0.10305 1.00255 D12 -0.91845 -0.00160 -0.06411 -0.05130 -0.11576 -1.03422 D13 -1.00768 -0.00006 -0.07130 -0.01549 -0.08648 -1.09417 D14 -3.09965 -0.00104 -0.06586 -0.02969 -0.09512 3.08841 D15 1.15948 -0.00136 -0.06945 -0.03824 -0.10783 1.05165 D16 -0.01187 -0.00096 0.00322 -0.00032 0.00271 -0.00915 D17 3.13040 -0.00057 0.00508 -0.00844 -0.00293 3.12747 D18 -0.95154 -0.00106 0.03439 -0.00459 0.02976 -0.92178 D19 -3.13306 -0.00042 -0.00221 0.00108 -0.00175 -3.13481 D20 0.00920 -0.00003 -0.00034 -0.00703 -0.00739 0.00181 D21 2.21044 -0.00052 0.02897 -0.00318 0.02530 2.23574 D22 1.64354 -0.00176 -0.04025 -0.04392 -0.08425 1.55930 D23 -2.45993 -0.00045 -0.03716 -0.00892 -0.04576 -2.50568 D24 -0.47429 0.00061 -0.03822 -0.01295 -0.05062 -0.52491 D25 -0.73612 -0.00059 -0.06130 -0.03979 -0.10146 -0.83758 D26 1.44359 0.00072 -0.05821 -0.00479 -0.06297 1.38063 D27 -2.85395 0.00179 -0.05928 -0.00882 -0.06784 -2.92179 D28 -2.74754 -0.00140 -0.04575 -0.05525 -0.10153 -2.84907 D29 -0.56782 -0.00009 -0.04266 -0.02025 -0.06304 -0.63087 D30 1.41781 0.00098 -0.04372 -0.02428 -0.06791 1.34990 D31 -1.69129 0.00088 0.01559 0.03241 0.04658 -1.64470 D32 1.41340 0.00191 0.00503 0.03246 0.03559 1.44899 D33 3.13228 0.00035 -0.00107 0.00740 0.00629 3.13857 D34 -0.04622 0.00137 -0.01163 0.00746 -0.00470 -0.05092 D35 -0.03050 0.00059 -0.00317 0.01915 0.01587 -0.01463 D36 3.07418 0.00162 -0.01372 0.01921 0.00488 3.07906 D37 -1.46770 -0.00178 0.02551 -0.05158 -0.02639 -1.49409 D38 0.61302 -0.00053 0.02020 -0.03777 -0.01789 0.59513 D39 2.67750 -0.00192 0.02706 -0.04076 -0.01337 2.66413 D40 1.63816 -0.00083 0.01530 -0.05163 -0.03707 1.60109 D41 -2.56430 0.00042 0.00999 -0.03782 -0.02857 -2.59287 D42 -0.49983 -0.00097 0.01685 -0.04081 -0.02405 -0.52388 Item Value Threshold Converged? Maximum Force 0.003453 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.175827 0.001800 NO RMS Displacement 0.059360 0.001200 NO Predicted change in Energy=-7.650841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639110 0.858825 0.503899 2 1 0 -0.540002 0.323899 1.441254 3 1 0 -1.060145 1.840363 0.712396 4 6 0 -1.575003 0.124995 -0.426803 5 1 0 -1.693836 0.576822 -1.398338 6 6 0 -2.235779 -0.974003 -0.126952 7 1 0 -2.155522 -1.458164 0.829399 8 1 0 -2.898505 -1.444758 -0.828020 9 6 0 2.189947 -0.883249 0.505017 10 1 0 2.361062 -0.518322 1.502392 11 1 0 2.631060 -1.835416 0.277470 12 6 0 1.479646 -0.232865 -0.394812 13 1 0 1.346672 -0.649217 -1.377548 14 6 0 0.768305 1.073771 -0.109740 15 1 0 1.356261 1.651076 0.595963 16 1 0 0.665580 1.661713 -1.016360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083791 0.000000 3 H 1.088191 1.761092 0.000000 4 C 1.510168 2.144861 2.122579 0.000000 5 H 2.193280 3.075481 2.540335 1.078030 0.000000 6 C 2.511291 2.649430 3.163428 1.316940 2.077301 7 H 2.788170 2.481939 3.477617 2.102721 3.052398 8 H 3.490754 3.720254 4.067489 2.092070 2.421420 9 C 3.322407 3.128317 4.245488 4.007455 4.564903 10 H 3.448848 3.021464 4.229911 4.430379 5.104486 11 H 4.243137 4.009073 5.227380 4.693632 5.227997 12 C 2.547272 2.785696 3.460451 3.075706 3.425441 13 H 3.123678 3.528758 4.044582 3.168518 3.278459 14 C 1.550345 2.163228 2.146345 2.547900 2.823045 15 H 2.148870 2.464087 2.426603 3.459376 3.799256 16 H 2.158248 3.046808 2.449212 2.780161 2.624832 6 7 8 9 10 6 C 0.000000 7 H 1.074923 0.000000 8 H 1.073458 1.816381 0.000000 9 C 4.471540 4.395322 5.290049 0.000000 10 H 4.898301 4.662162 5.826847 1.075737 0.000000 11 H 4.959003 4.833044 5.652504 1.073769 1.818810 12 C 3.798080 4.026723 4.563393 1.318037 2.111342 13 H 3.808337 4.217863 4.353894 2.076038 3.056170 14 C 3.635683 3.980130 4.506041 2.495781 2.769586 15 H 4.507371 4.696220 5.451141 2.669477 2.556859 16 H 4.019444 4.593373 4.731632 3.333934 3.737823 11 12 13 14 15 11 H 0.000000 12 C 2.084679 0.000000 13 H 2.407447 1.075547 0.000000 14 C 3.476083 1.514784 2.215973 0.000000 15 H 3.725879 2.132157 3.030872 1.084891 0.000000 16 H 4.215094 2.153707 2.436133 1.085444 1.754063 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 -0.583678 0.863253 0.551895 2 1 0 -0.400378 0.327179 1.475815 3 1 0 -0.977573 1.847103 0.798967 4 6 0 -1.606896 0.135473 -0.287134 5 1 0 -1.813523 0.588585 -1.243243 6 6 0 -2.243131 -0.959834 0.073197 7 1 0 -2.076522 -1.445046 1.017798 8 1 0 -2.971341 -1.426281 -0.562767 9 6 0 2.222782 -0.895304 0.287986 10 1 0 2.488672 -0.531997 1.264981 11 1 0 2.635054 -1.849888 0.020069 12 6 0 1.435175 -0.240230 -0.541335 13 1 0 1.208326 -0.655192 -1.507331 14 6 0 0.761332 1.070360 -0.190819 15 1 0 1.416161 1.643787 0.456768 16 1 0 0.577620 1.659451 -1.083796 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1122403 2.0894158 1.7846791 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 218.5304222973 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) = -231.690099739 A.U. after 11 cycles Convg = 0.5454D-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 -0.001985432 0.000090394 -0.001276824 2 1 -0.000626434 0.000040162 -0.000591019 3 1 -0.000066397 -0.000662566 0.001522689 4 6 0.000651526 -0.000471064 0.001425152 5 1 -0.000590930 -0.001074704 0.000107851 6 6 -0.000643458 -0.000275536 -0.001182289 7 1 0.001803151 0.001584335 0.000058152 8 1 0.000042052 0.000476908 -0.000869193 9 6 0.000965489 -0.003198171 -0.004089695 10 1 -0.001677689 0.002055908 -0.001355090 11 1 0.001286551 0.000242967 0.000146247 12 6 -0.002454727 0.000879271 0.004644833 13 1 -0.000548909 -0.000838393 0.001258810 14 6 0.002307282 0.000609422 0.001278475 15 1 0.000072918 0.001113390 -0.001016442 16 1 0.001465007 -0.000572324 -0.000061657 ------------------------------------------------------------------- Cartesian Forces: Max 0.004644833 RMS 0.001468154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002571907 RMS 0.000845991 Search for a local minimum. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 DE= -9.66D-04 DEPred=-7.65D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 4.35D-01 DXNew= 3.6830D+00 1.3056D+00 Trust test= 1.26D+00 RLast= 4.35D-01 DXMaxT set to 2.19D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00250 0.00943 0.01556 0.01747 Eigenvalues --- 0.02466 0.02688 0.03158 0.03452 0.03721 Eigenvalues --- 0.04254 0.05095 0.05449 0.05607 0.06781 Eigenvalues --- 0.07868 0.09226 0.09928 0.10230 0.11259 Eigenvalues --- 0.11506 0.12539 0.12706 0.14436 0.16041 Eigenvalues --- 0.17171 0.20412 0.25902 0.29547 0.31800 Eigenvalues --- 0.35557 0.35597 0.35649 0.35954 0.36539 Eigenvalues --- 0.36686 0.36720 0.36787 0.36831 0.39285 Eigenvalues --- 0.61429 0.68061 RFO step: Lambda=-7.82337057D-04 EMin= 1.26470094D-03 Quartic linear search produced a step of 0.85454. Iteration 1 RMS(Cart)= 0.07040588 RMS(Int)= 0.00638576 Iteration 2 RMS(Cart)= 0.00925974 RMS(Int)= 0.00107776 Iteration 3 RMS(Cart)= 0.00002590 RMS(Int)= 0.00107766 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04807 -0.00059 -0.00129 -0.00068 -0.00197 2.04609 R2 2.05638 -0.00028 0.00089 -0.00177 -0.00088 2.05550 R3 2.85380 -0.00023 -0.00222 -0.00092 -0.00225 2.85156 R4 2.92973 0.00177 -0.00664 0.00890 0.00286 2.93259 R5 2.03718 -0.00048 0.00005 -0.00069 -0.00064 2.03654 R6 2.48866 -0.00211 -0.00020 -0.00134 -0.00121 2.48745 R7 2.03131 -0.00053 -0.00045 -0.00038 -0.00082 2.03049 R8 2.02854 0.00033 0.00026 0.00011 0.00037 2.02891 R9 8.44999 -0.00074 0.10133 0.15507 0.25543 8.70541 R10 2.03285 -0.00083 -0.00090 -0.00080 -0.00170 2.03114 R11 2.02913 0.00028 0.00030 -0.00024 0.00007 2.02919 R12 2.49073 -0.00257 -0.00173 -0.00278 -0.00356 2.48717 R13 2.03249 -0.00076 -0.00047 -0.00085 -0.00131 2.03117 R14 2.86253 -0.00013 -0.00044 -0.00242 -0.00251 2.86002 R15 2.05015 -0.00003 0.00073 -0.00130 -0.00057 2.04957 R16 2.05119 -0.00040 -0.00022 -0.00025 -0.00047 2.05072 A1 1.89111 -0.00052 0.00289 -0.00669 -0.00363 1.88748 A2 1.92821 -0.00024 -0.00554 -0.00658 -0.01206 1.91615 A3 1.90471 0.00012 0.00117 -0.00296 -0.00284 1.90187 A4 1.89294 -0.00011 0.00671 0.00362 0.00948 1.90242 A5 1.87761 0.00065 0.01125 0.00471 0.01609 1.89370 A6 1.96712 0.00010 -0.01517 0.00768 -0.00640 1.96072 A7 2.00431 0.00121 0.00072 0.00804 0.00847 2.01278 A8 2.18479 -0.00013 0.00020 -0.00297 -0.00223 2.18256 A9 2.09399 -0.00108 -0.00087 -0.00512 -0.00625 2.08774 A10 2.14240 -0.00136 -0.00079 -0.00606 -0.00706 2.13535 A11 2.12590 0.00002 0.00116 -0.00075 0.00121 2.12711 A12 1.06858 0.00019 -0.01125 -0.02557 -0.03843 1.03015 A13 2.01487 0.00134 -0.00039 0.00682 0.00584 2.02071 A14 1.37913 -0.00117 -0.00625 0.03579 0.03055 1.40968 A15 2.36350 -0.00036 0.02705 -0.02393 0.00259 2.36609 A16 1.87063 -0.00056 0.04651 0.03616 0.07840 1.94903 A17 1.93762 0.00085 -0.00101 0.01075 0.01056 1.94818 A18 0.90223 -0.00075 -0.04607 -0.05649 -0.10157 0.80066 A19 2.01745 0.00068 0.00157 0.00680 0.00531 2.02276 A20 2.15472 -0.00207 -0.00105 -0.01933 -0.01578 2.13894 A21 2.11096 0.00139 -0.00041 0.01255 0.01052 2.12149 A22 2.09370 -0.00120 -0.00192 -0.00128 -0.00284 2.09087 A23 2.15344 0.00108 0.00229 0.00367 0.00523 2.15867 A24 2.03511 0.00015 -0.00069 -0.00186 -0.00224 2.03288 A25 1.96189 -0.00048 -0.01794 0.00249 -0.01567 1.94623 A26 1.88420 0.00110 0.00962 0.01073 0.02066 1.90486 A27 1.89630 0.00050 0.00600 -0.00009 0.00518 1.90148 A28 1.90385 0.00017 0.00953 0.00373 0.01290 1.91675 A29 1.93316 -0.00058 -0.00810 -0.01102 -0.01863 1.91453 A30 1.88217 -0.00069 0.00225 -0.00566 -0.00351 1.87867 D1 -3.10062 -0.00047 0.03404 0.02216 0.05552 -3.04510 D2 0.05618 -0.00025 0.03042 0.02669 0.05648 0.11266 D3 1.11228 0.00037 0.02966 0.03194 0.06128 1.17356 D4 -2.01411 0.00059 0.02604 0.03647 0.06225 -1.95186 D5 -0.96469 -0.00042 0.02039 0.01895 0.03881 -0.92588 D6 2.19211 -0.00020 0.01677 0.02348 0.03978 2.23189 D7 1.05492 0.00003 -0.09085 0.04101 -0.05043 1.00449 D8 -1.04569 -0.00062 -0.09824 0.02767 -0.07051 -1.11620 D9 -3.08245 -0.00067 -0.10910 0.02860 -0.08060 3.12013 D10 3.10315 -0.00016 -0.08068 0.03411 -0.04732 3.05583 D11 1.00255 -0.00082 -0.08806 0.02076 -0.06740 0.93514 D12 -1.03422 -0.00086 -0.09892 0.02170 -0.07750 -1.11171 D13 -1.09417 0.00018 -0.07390 0.04632 -0.02871 -1.12288 D14 3.08841 -0.00047 -0.08129 0.03298 -0.04880 3.03962 D15 1.05165 -0.00051 -0.09215 0.03392 -0.05889 0.99276 D16 -0.00915 -0.00064 0.00232 -0.00435 -0.00284 -0.01200 D17 3.12747 -0.00016 -0.00250 -0.00255 -0.00517 3.12230 D18 -0.92178 -0.00052 0.02543 -0.04015 -0.01545 -0.93723 D19 -3.13481 -0.00043 -0.00150 0.00029 -0.00196 -3.13678 D20 0.00181 0.00006 -0.00631 0.00208 -0.00429 -0.00248 D21 2.23574 -0.00031 0.02162 -0.03552 -0.01457 2.22118 D22 1.55930 -0.00148 -0.07199 -0.01841 -0.09215 1.46715 D23 -2.50568 -0.00044 -0.03910 0.02338 -0.01470 -2.52038 D24 -0.52491 0.00068 -0.04326 0.02766 -0.01348 -0.53840 D25 -0.83758 -0.00054 -0.08670 0.00430 -0.08409 -0.92166 D26 1.38063 0.00049 -0.05381 0.04609 -0.00664 1.37399 D27 -2.92179 0.00161 -0.05797 0.05037 -0.00542 -2.92721 D28 -2.84907 -0.00119 -0.08676 -0.03613 -0.12541 -2.97449 D29 -0.63087 -0.00015 -0.05387 0.00565 -0.04796 -0.67883 D30 1.34990 0.00097 -0.05803 0.00993 -0.04675 1.30315 D31 -1.64470 0.00058 0.03981 0.03559 0.07488 -1.56982 D32 1.44899 0.00137 0.03041 0.04922 0.07902 1.52801 D33 3.13857 0.00021 0.00538 0.00707 0.01283 -3.13179 D34 -0.05092 0.00101 -0.00401 0.02070 0.01696 -0.03396 D35 -0.01463 0.00030 0.01357 0.00976 0.02242 0.00779 D36 3.07906 0.00109 0.00417 0.02339 0.02656 3.10562 D37 -1.49409 -0.00154 -0.02255 -0.11451 -0.13707 -1.63116 D38 0.59513 -0.00035 -0.01529 -0.09698 -0.11251 0.48262 D39 2.66413 -0.00144 -0.01143 -0.10822 -0.12012 2.54400 D40 1.60109 -0.00081 -0.03168 -0.10129 -0.13309 1.46801 D41 -2.59287 0.00038 -0.02441 -0.08375 -0.10853 -2.70140 D42 -0.52388 -0.00070 -0.02055 -0.09500 -0.11614 -0.64001 Item Value Threshold Converged? Maximum Force 0.002572 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.314944 0.001800 NO RMS Displacement 0.073627 0.001200 NO Predicted change in Energy=-7.615479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651111 0.836395 0.514782 2 1 0 -0.560723 0.259578 1.426623 3 1 0 -1.070402 1.807482 0.768419 4 6 0 -1.581759 0.134560 -0.443519 5 1 0 -1.664121 0.584848 -1.419160 6 6 0 -2.284571 -0.942383 -0.162640 7 1 0 -2.239457 -1.424291 0.796660 8 1 0 -2.945885 -1.390812 -0.879794 9 6 0 2.273359 -0.846337 0.499012 10 1 0 2.527723 -0.407228 1.446510 11 1 0 2.724123 -1.797576 0.286852 12 6 0 1.458982 -0.264213 -0.355491 13 1 0 1.227905 -0.747607 -1.287284 14 6 0 0.762630 1.052559 -0.087611 15 1 0 1.354312 1.648544 0.598716 16 1 0 0.669624 1.611950 -1.012857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082747 0.000000 3 H 1.087725 1.757558 0.000000 4 C 1.508979 2.134379 2.128132 0.000000 5 H 2.197635 3.069490 2.575430 1.077691 0.000000 6 C 2.508215 2.634790 3.146877 1.316300 2.072737 7 H 2.777228 2.459759 3.436836 2.097767 3.045901 8 H 3.488736 3.705717 4.057478 2.092352 2.416002 9 C 3.374072 3.180493 4.277391 4.088088 4.607758 10 H 3.538319 3.159672 4.279164 4.555610 5.173764 11 H 4.287418 4.039947 5.256116 4.775689 5.276657 12 C 2.534010 2.743993 3.457293 3.068041 3.406768 13 H 3.047491 3.402779 4.004573 3.063392 3.186949 14 C 1.551860 2.161709 2.159329 2.542745 2.807294 15 H 2.165260 2.506395 2.435836 3.463945 3.783413 16 H 2.163217 3.048561 2.497773 2.752372 2.581935 6 7 8 9 10 6 C 0.000000 7 H 1.074489 0.000000 8 H 1.073655 1.819521 0.000000 9 C 4.606706 4.559401 5.425686 0.000000 10 H 5.102345 4.917593 6.028226 1.074835 0.000000 11 H 5.101020 5.003635 5.803060 1.073803 1.821110 12 C 3.809369 4.043721 4.576786 1.316152 2.099968 13 H 3.693271 4.101624 4.242674 2.072094 3.046147 14 C 3.642919 3.991146 4.511175 2.496444 2.756820 15 H 4.531449 4.732512 5.469494 2.660643 2.514328 16 H 3.996843 4.577757 4.701722 3.301650 3.684847 11 12 13 14 15 11 H 0.000000 12 C 2.089112 0.000000 13 H 2.412262 1.074851 0.000000 14 C 3.480078 1.513457 2.212757 0.000000 15 H 3.721476 2.140118 3.051969 1.084588 0.000000 16 H 4.187490 2.138972 2.440183 1.085196 1.751372 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 -0.591313 0.858349 0.537354 2 1 0 -0.406706 0.314948 1.455491 3 1 0 -0.980497 1.840246 0.797280 4 6 0 -1.618073 0.126607 -0.291704 5 1 0 -1.801541 0.541181 -1.269398 6 6 0 -2.289004 -0.935655 0.100847 7 1 0 -2.144330 -1.382236 1.067367 8 1 0 -3.022338 -1.406700 -0.526108 9 6 0 2.313268 -0.838893 0.278236 10 1 0 2.665991 -0.366603 1.177013 11 1 0 2.738119 -1.799593 0.055505 12 6 0 1.414659 -0.284347 -0.507407 13 1 0 1.086682 -0.800435 -1.391369 14 6 0 0.751873 1.044949 -0.217165 15 1 0 1.412921 1.662676 0.380965 16 1 0 0.563236 1.570457 -1.147706 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4036358 2.0228794 1.7480676 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 218.2933164388 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) = -231.691024856 A.U. after 12 cycles Convg = 0.9596D-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 -0.000179824 -0.000046852 -0.000615759 2 1 0.000059323 0.000447963 0.000770920 3 1 0.000172319 -0.000143412 -0.000027170 4 6 -0.000760426 0.000092618 -0.000239930 5 1 -0.000275449 -0.000058912 0.000166931 6 6 -0.000636634 -0.000627567 -0.000544133 7 1 0.001188638 0.000677032 0.000192619 8 1 0.000336538 0.000322333 -0.000535223 9 6 0.001683035 -0.002209130 -0.001569226 10 1 -0.000343226 0.001293203 -0.000439512 11 1 0.000023206 0.000005514 0.000143369 12 6 -0.000938160 0.001093505 0.003049598 13 1 -0.000521818 -0.000170411 0.000303494 14 6 0.000541839 -0.001249048 -0.000958018 15 1 -0.000409354 -0.000402674 0.000168394 16 1 0.000059991 0.000975840 0.000133646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049598 RMS 0.000836342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000927332 RMS 0.000401638 Search for a local minimum. Step number 21 out of a maximum of 98 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 20 21 DE= -9.25D-04 DEPred=-7.62D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 5.26D-01 DXNew= 3.6830D+00 1.5769D+00 Trust test= 1.21D+00 RLast= 5.26D-01 DXMaxT set to 2.19D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00102 0.00252 0.00755 0.01624 0.01642 Eigenvalues --- 0.02338 0.02664 0.03114 0.03206 0.03571 Eigenvalues --- 0.04482 0.05077 0.05434 0.05587 0.06873 Eigenvalues --- 0.07983 0.09194 0.09509 0.10388 0.11075 Eigenvalues --- 0.11795 0.12298 0.12681 0.14200 0.16009 Eigenvalues --- 0.17044 0.20518 0.26171 0.29664 0.31824 Eigenvalues --- 0.35557 0.35604 0.35688 0.36078 0.36540 Eigenvalues --- 0.36689 0.36720 0.36804 0.36830 0.39258 Eigenvalues --- 0.61752 0.67383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-7.58534842D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72074 -0.72074 Iteration 1 RMS(Cart)= 0.09851514 RMS(Int)= 0.02602323 Iteration 2 RMS(Cart)= 0.03460240 RMS(Int)= 0.00357640 Iteration 3 RMS(Cart)= 0.00296425 RMS(Int)= 0.00290165 Iteration 4 RMS(Cart)= 0.00000317 RMS(Int)= 0.00290165 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00290165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04609 0.00042 -0.00142 0.00171 0.00028 2.04638 R2 2.05550 -0.00020 -0.00063 -0.00008 -0.00071 2.05479 R3 2.85156 0.00023 -0.00162 0.00068 0.00072 2.85228 R4 2.93259 -0.00025 0.00206 -0.00183 0.00275 2.93534 R5 2.03654 -0.00015 -0.00046 -0.00019 -0.00065 2.03589 R6 2.48745 -0.00093 -0.00087 0.00007 0.00060 2.48805 R7 2.03049 -0.00008 -0.00059 0.00010 -0.00049 2.03000 R8 2.02891 0.00002 0.00027 -0.00001 0.00025 2.02917 R9 8.70541 0.00013 0.18409 0.25715 0.43845 9.14386 R10 2.03114 0.00006 -0.00123 0.00065 -0.00057 2.03057 R11 2.02919 -0.00002 0.00005 -0.00008 -0.00003 2.02916 R12 2.48717 -0.00025 -0.00257 0.00011 -0.00020 2.48697 R13 2.03117 -0.00007 -0.00095 0.00016 -0.00079 2.03038 R14 2.86002 -0.00029 -0.00181 -0.00326 -0.00352 2.85650 R15 2.04957 -0.00034 -0.00041 -0.00126 -0.00168 2.04790 R16 2.05072 0.00038 -0.00034 0.00199 0.00165 2.05238 A1 1.88748 -0.00025 -0.00262 -0.00130 -0.00321 1.88426 A2 1.91615 0.00057 -0.00869 0.00744 -0.00188 1.91427 A3 1.90187 -0.00019 -0.00205 0.00323 -0.00056 1.90131 A4 1.90242 0.00000 0.00683 -0.00447 -0.00024 1.90218 A5 1.89370 0.00025 0.01160 -0.00579 0.00452 1.89823 A6 1.96072 -0.00038 -0.00461 0.00064 0.00124 1.96196 A7 2.01278 0.00038 0.00610 -0.00069 0.00474 2.01751 A8 2.18256 -0.00041 -0.00161 -0.00004 -0.00035 2.18221 A9 2.08774 0.00003 -0.00451 0.00068 -0.00447 2.08327 A10 2.13535 -0.00067 -0.00509 -0.00004 -0.00457 2.13078 A11 2.12711 -0.00022 0.00087 -0.00149 -0.00041 2.12670 A12 1.03015 0.00039 -0.02770 -0.04183 -0.07273 0.95743 A13 2.02071 0.00090 0.00421 0.00154 0.00498 2.02569 A14 1.40968 -0.00092 0.02202 0.04524 0.06849 1.47817 A15 2.36609 -0.00028 0.00187 -0.01115 -0.01046 2.35564 A16 1.94903 0.00004 0.05651 0.07499 0.12006 2.06909 A17 1.94818 0.00022 0.00761 -0.00936 0.00063 1.94881 A18 0.80066 -0.00075 -0.07321 -0.08476 -0.15540 0.64526 A19 2.02276 0.00030 0.00383 0.00243 -0.00079 2.02197 A20 2.13894 -0.00084 -0.01137 -0.00370 -0.00180 2.13714 A21 2.12149 0.00053 0.00758 0.00127 0.00259 2.12407 A22 2.09087 -0.00023 -0.00204 0.00130 0.00076 2.09163 A23 2.15867 0.00072 0.00377 0.00346 0.00421 2.16288 A24 2.03288 -0.00048 -0.00161 -0.00486 -0.00498 2.02790 A25 1.94623 0.00035 -0.01129 0.00388 -0.00305 1.94317 A26 1.90486 -0.00006 0.01489 -0.00836 0.00519 1.91006 A27 1.90148 -0.00049 0.00373 -0.00053 0.00184 1.90332 A28 1.91675 -0.00029 0.00930 -0.00649 0.00053 1.91728 A29 1.91453 0.00051 -0.01342 0.01005 -0.00373 1.91081 A30 1.87867 -0.00004 -0.00253 0.00132 -0.00067 1.87800 D1 -3.04510 -0.00023 0.04001 0.02582 0.06463 -2.98047 D2 0.11266 -0.00032 0.04071 0.03003 0.07000 0.18266 D3 1.17356 -0.00026 0.04417 0.02570 0.06976 1.24332 D4 -1.95186 -0.00035 0.04486 0.02991 0.07513 -1.87673 D5 -0.92588 -0.00033 0.02797 0.03558 0.06343 -0.86244 D6 2.23189 -0.00042 0.02867 0.03979 0.06880 2.30069 D7 1.00449 -0.00005 -0.03634 0.00796 -0.02928 0.97521 D8 -1.11620 0.00013 -0.05082 0.01923 -0.03146 -1.14766 D9 3.12013 0.00049 -0.05809 0.02266 -0.03466 3.08547 D10 3.05583 -0.00032 -0.03411 0.00495 -0.03089 3.02494 D11 0.93514 -0.00014 -0.04858 0.01622 -0.03307 0.90207 D12 -1.11171 0.00022 -0.05586 0.01966 -0.03627 -1.14799 D13 -1.12288 -0.00039 -0.02070 -0.00414 -0.02733 -1.15021 D14 3.03962 -0.00021 -0.03517 0.00712 -0.02951 3.01011 D15 0.99276 0.00015 -0.04245 0.01056 -0.03271 0.96005 D16 -0.01200 -0.00024 -0.00205 -0.00206 -0.00573 -0.01773 D17 3.12230 0.00016 -0.00373 -0.00060 -0.00493 3.11737 D18 -0.93723 0.00000 -0.01113 -0.02722 -0.03891 -0.97614 D19 -3.13678 -0.00034 -0.00141 0.00232 -0.00026 -3.13703 D20 -0.00248 0.00006 -0.00309 0.00378 0.00054 -0.00193 D21 2.22118 -0.00010 -0.01050 -0.02283 -0.03343 2.18775 D22 1.46715 -0.00078 -0.06642 -0.06724 -0.13886 1.32829 D23 -2.52038 -0.00013 -0.01059 -0.00602 -0.01543 -2.53581 D24 -0.53840 0.00041 -0.00972 0.00322 -0.00134 -0.53973 D25 -0.92166 -0.00042 -0.06060 -0.05635 -0.12144 -1.04310 D26 1.37399 0.00024 -0.00478 0.00487 0.00199 1.37598 D27 -2.92721 0.00078 -0.00391 0.01411 0.01608 -2.91112 D28 -2.97449 -0.00066 -0.09039 -0.10295 -0.19907 3.10963 D29 -0.67883 0.00000 -0.03457 -0.04173 -0.07564 -0.75447 D30 1.30315 0.00054 -0.03369 -0.03249 -0.06155 1.24161 D31 -1.56982 0.00037 0.05397 0.05808 0.11160 -1.45822 D32 1.52801 0.00064 0.05695 0.05508 0.11143 1.63944 D33 -3.13179 -0.00003 0.00924 -0.00588 0.00557 -3.12621 D34 -0.03396 0.00024 0.01222 -0.00887 0.00540 -0.02856 D35 0.00779 -0.00027 0.01616 -0.00886 0.00543 0.01322 D36 3.10562 0.00000 0.01914 -0.01185 0.00526 3.11088 D37 -1.63116 -0.00061 -0.09879 -0.12297 -0.22105 -1.85221 D38 0.48262 -0.00066 -0.08109 -0.13535 -0.21616 0.26645 D39 2.54400 -0.00057 -0.08658 -0.13159 -0.21890 2.32511 D40 1.46801 -0.00035 -0.09592 -0.12574 -0.22110 1.24691 D41 -2.70140 -0.00039 -0.07822 -0.13812 -0.21621 -2.91761 D42 -0.64001 -0.00030 -0.08370 -0.13436 -0.21894 -0.85895 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.517609 0.001800 NO RMS Displacement 0.116620 0.001200 NO Predicted change in Energy=-5.090900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676412 0.800001 0.522685 2 1 0 -0.613788 0.198675 1.421101 3 1 0 -1.090798 1.767677 0.795112 4 6 0 -1.596370 0.134138 -0.471536 5 1 0 -1.608746 0.568316 -1.457441 6 6 0 -2.375203 -0.894524 -0.209309 7 1 0 -2.400857 -1.358536 0.759195 8 1 0 -3.027257 -1.315298 -0.951467 9 6 0 2.414729 -0.783719 0.467085 10 1 0 2.801630 -0.245480 1.312793 11 1 0 2.864311 -1.739745 0.274983 12 6 0 1.448514 -0.309221 -0.290052 13 1 0 1.083668 -0.889512 -1.117430 14 6 0 0.754570 1.010852 -0.043542 15 1 0 1.333569 1.606695 0.652257 16 1 0 0.689072 1.565151 -0.975214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082897 0.000000 3 H 1.087350 1.755326 0.000000 4 C 1.509362 2.133473 2.128016 0.000000 5 H 2.200869 3.067992 2.603984 1.077345 0.000000 6 C 2.508609 2.637404 3.121838 1.316619 2.070069 7 H 2.772892 2.461024 3.389802 2.095226 3.041985 8 H 3.489138 3.707563 4.037964 2.092519 2.411677 9 C 3.473674 3.323727 4.348097 4.220472 4.660488 10 H 3.716729 3.445879 4.412685 4.761339 5.271421 11 H 4.364446 4.143457 5.311821 4.895550 5.323221 12 C 2.531052 2.727470 3.455314 3.082340 3.388171 13 H 2.939780 3.241858 3.930238 2.940687 3.080578 14 C 1.553313 2.162688 2.163680 2.545335 2.789303 15 H 2.169693 2.523062 2.433902 3.466393 3.766467 16 H 2.166495 3.050742 2.518532 2.743125 2.550724 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.073790 1.822254 0.000000 9 C 4.838722 4.858561 5.648900 0.000000 10 H 5.434855 5.348947 6.344076 1.074531 0.000000 11 H 5.329301 5.301111 6.032820 1.073785 1.820387 12 C 3.869096 4.125486 4.634887 1.316046 2.098595 13 H 3.576100 3.985426 4.136247 2.072101 3.045021 14 C 3.667890 4.026799 4.531834 2.497470 2.758345 15 H 4.555588 4.769693 5.488787 2.630072 2.453989 16 H 4.003297 4.593885 4.701984 3.251970 3.602257 11 12 13 14 15 11 H 0.000000 12 C 2.090490 0.000000 13 H 2.415037 1.074431 0.000000 14 C 3.481128 1.511595 2.207470 0.000000 15 H 3.699212 2.138199 3.070064 1.083699 0.000000 16 H 4.149337 2.135292 2.490241 1.086070 1.750932 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 -0.611949 0.856103 0.499599 2 1 0 -0.447033 0.347429 1.441257 3 1 0 -0.994017 1.850406 0.718041 4 6 0 -1.637882 0.103150 -0.312001 5 1 0 -1.762581 0.436234 -1.328947 6 6 0 -2.380601 -0.886012 0.139013 7 1 0 -2.295622 -1.250139 1.146066 8 1 0 -3.112086 -1.372539 -0.478438 9 6 0 2.454992 -0.756522 0.255213 10 1 0 2.934629 -0.140038 0.993123 11 1 0 2.881126 -1.731525 0.111015 12 6 0 1.408509 -0.350660 -0.431902 13 1 0 0.952920 -1.007364 -1.149942 14 6 0 0.745290 0.994478 -0.243057 15 1 0 1.398704 1.651266 0.319158 16 1 0 0.573807 1.453054 -1.212515 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9512769 1.9060044 1.6740096 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 217.4589556430 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) = -231.691713430 A.U. after 13 cycles Convg = 0.2496D-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 0.000854772 -0.000232520 -0.000531084 2 1 0.000068663 0.000582303 0.000966317 3 1 0.000428821 0.000298478 -0.000507146 4 6 -0.001502491 -0.000325228 -0.000690218 5 1 -0.000011953 0.000619018 0.000122664 6 6 0.000192855 -0.000261646 -0.000458322 7 1 0.000710930 0.000042241 0.000258118 8 1 0.000370348 0.000226397 -0.000142711 9 6 0.001406707 -0.002153902 -0.000918621 10 1 -0.000381248 0.001184904 -0.000365645 11 1 -0.000128173 -0.000032663 -0.000112422 12 6 -0.000374378 0.001461634 0.003384749 13 1 -0.000413807 -0.000061443 -0.000375663 14 6 -0.000508018 -0.002090555 -0.001425556 15 1 -0.000160052 -0.000246651 0.000588251 16 1 -0.000552976 0.000989634 0.000207287 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384749 RMS 0.000899728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001370137 RMS 0.000414993 Search for a local minimum. Step number 22 out of a maximum of 98 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 21 22 DE= -6.89D-04 DEPred=-5.09D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 8.23D-01 DXNew= 3.6830D+00 2.4684D+00 Trust test= 1.35D+00 RLast= 8.23D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00085 0.00246 0.00588 0.01502 0.01626 Eigenvalues --- 0.02244 0.02613 0.02758 0.03101 0.03408 Eigenvalues --- 0.04349 0.05049 0.05435 0.05715 0.07002 Eigenvalues --- 0.08170 0.09189 0.09402 0.10278 0.10531 Eigenvalues --- 0.11901 0.12401 0.13157 0.13793 0.16032 Eigenvalues --- 0.17064 0.20465 0.26434 0.29696 0.31766 Eigenvalues --- 0.35575 0.35606 0.35692 0.36046 0.36543 Eigenvalues --- 0.36705 0.36721 0.36805 0.36836 0.39261 Eigenvalues --- 0.62045 0.66507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-6.25909486D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62249 -0.57306 -0.04944 Iteration 1 RMS(Cart)= 0.08070346 RMS(Int)= 0.00709416 Iteration 2 RMS(Cart)= 0.00953826 RMS(Int)= 0.00332532 Iteration 3 RMS(Cart)= 0.00003261 RMS(Int)= 0.00332524 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00332524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04638 0.00048 0.00008 0.00107 0.00115 2.04753 R2 2.05479 -0.00002 -0.00048 0.00032 -0.00016 2.05463 R3 2.85228 0.00037 0.00034 -0.00120 -0.00022 2.85206 R4 2.93534 -0.00137 0.00185 -0.00906 -0.00447 2.93087 R5 2.03589 0.00014 -0.00044 0.00120 0.00076 2.03665 R6 2.48805 -0.00077 0.00032 -0.00023 0.00125 2.48930 R7 2.03000 0.00020 -0.00035 0.00072 0.00037 2.03037 R8 2.02917 -0.00021 0.00018 -0.00117 -0.00099 2.02818 R9 9.14386 0.00004 0.28556 -0.03836 0.24466 9.38852 R10 2.03057 0.00017 -0.00044 0.00022 -0.00022 2.03035 R11 2.02916 0.00000 -0.00002 -0.00032 -0.00034 2.02882 R12 2.48697 0.00002 -0.00030 -0.00090 0.00079 2.48776 R13 2.03038 0.00046 -0.00056 0.00222 0.00166 2.03204 R14 2.85650 -0.00047 -0.00231 -0.00351 -0.00368 2.85282 R15 2.04790 0.00016 -0.00107 0.00145 0.00037 2.04827 R16 2.05238 0.00036 0.00101 0.00106 0.00206 2.05444 A1 1.88426 -0.00011 -0.00218 0.00116 -0.00023 1.88403 A2 1.91427 0.00069 -0.00177 0.00458 0.00171 1.91598 A3 1.90131 -0.00019 -0.00049 0.00482 0.00265 1.90397 A4 1.90218 0.00011 0.00032 0.00073 -0.00153 1.90065 A5 1.89823 -0.00008 0.00361 -0.00461 -0.00272 1.89551 A6 1.96196 -0.00041 0.00046 -0.00649 0.00005 1.96202 A7 2.01751 -0.00031 0.00337 -0.00454 -0.00162 2.01589 A8 2.18221 -0.00030 -0.00033 -0.00004 0.00049 2.18270 A9 2.08327 0.00062 -0.00309 0.00479 0.00125 2.08452 A10 2.13078 -0.00026 -0.00319 0.00398 0.00130 2.13208 A11 2.12670 -0.00023 -0.00019 -0.00483 -0.00509 2.12161 A12 0.95743 0.00029 -0.04717 0.02020 -0.03010 0.92733 A13 2.02569 0.00049 0.00339 0.00085 0.00379 2.02948 A14 1.47817 -0.00055 0.04414 -0.01042 0.03482 1.51299 A15 2.35564 -0.00018 -0.00638 -0.00693 -0.01382 2.34181 A16 2.06909 -0.00015 0.07861 0.01644 0.08116 2.15024 A17 1.94881 0.00015 0.00091 -0.00373 -0.00019 1.94862 A18 0.64526 -0.00066 -0.10176 -0.02015 -0.11855 0.52672 A19 2.02197 0.00041 -0.00023 0.00895 0.00157 2.02354 A20 2.13714 -0.00064 -0.00190 -0.01155 0.00158 2.13872 A21 2.12407 0.00024 0.00213 0.00262 -0.00315 2.12092 A22 2.09163 -0.00004 0.00033 0.00215 0.00513 2.09676 A23 2.16288 0.00073 0.00288 0.00461 0.00210 2.16498 A24 2.02790 -0.00068 -0.00321 -0.00663 -0.00712 2.02078 A25 1.94317 0.00075 -0.00268 0.00361 0.00718 1.95036 A26 1.91006 -0.00037 0.00425 -0.00449 -0.00282 1.90724 A27 1.90332 -0.00084 0.00140 -0.00240 -0.00192 1.90140 A28 1.91728 -0.00038 0.00097 -0.00142 -0.00309 1.91419 A29 1.91081 0.00064 -0.00324 0.00209 -0.00228 1.90853 A30 1.87800 0.00018 -0.00059 0.00256 0.00278 1.88077 D1 -2.98047 -0.00027 0.04298 -0.03586 0.00612 -2.97435 D2 0.18266 -0.00045 0.04637 -0.04789 -0.00216 0.18051 D3 1.24332 -0.00061 0.04645 -0.04035 0.00632 1.24963 D4 -1.87673 -0.00078 0.04984 -0.05238 -0.00196 -1.87870 D5 -0.86244 -0.00031 0.04141 -0.03087 0.01074 -0.85170 D6 2.30069 -0.00049 0.04480 -0.04290 0.00247 2.30316 D7 0.97521 -0.00001 -0.02072 0.00753 -0.01397 0.96125 D8 -1.14766 0.00023 -0.02307 0.00999 -0.01287 -1.16053 D9 3.08547 0.00071 -0.02556 0.01085 -0.01351 3.07196 D10 3.02494 -0.00030 -0.02157 0.00903 -0.01429 3.01065 D11 0.90207 -0.00006 -0.02392 0.01149 -0.01320 0.88887 D12 -1.14799 0.00043 -0.02641 0.01235 -0.01383 -1.16182 D13 -1.15021 -0.00048 -0.01843 0.00265 -0.01803 -1.16824 D14 3.01011 -0.00024 -0.02078 0.00511 -0.01694 2.99317 D15 0.96005 0.00024 -0.02327 0.00597 -0.01757 0.94248 D16 -0.01773 -0.00015 -0.00371 0.00897 0.00394 -0.01379 D17 3.11737 0.00015 -0.00333 0.00833 0.00466 3.12203 D18 -0.97614 0.00011 -0.02498 0.00698 -0.01789 -0.99402 D19 -3.13703 -0.00032 -0.00026 -0.00336 -0.00460 3.14155 D20 -0.00193 -0.00002 0.00013 -0.00401 -0.00388 -0.00582 D21 2.18775 -0.00006 -0.02153 -0.00535 -0.02644 2.16131 D22 1.32829 -0.00055 -0.09100 -0.04836 -0.14436 1.18392 D23 -2.53581 0.00013 -0.01033 -0.01817 -0.02746 -2.56328 D24 -0.53973 0.00044 -0.00150 -0.00569 -0.00117 -0.54091 D25 -1.04310 -0.00053 -0.07975 -0.04848 -0.13304 -1.17614 D26 1.37598 0.00016 0.00091 -0.01830 -0.01614 1.35984 D27 -2.91112 0.00047 0.00974 -0.00582 0.01015 -2.90097 D28 3.10963 -0.00055 -0.13012 -0.03451 -0.17037 2.93926 D29 -0.75447 0.00013 -0.04946 -0.00433 -0.05347 -0.80794 D30 1.24161 0.00044 -0.04062 0.00816 -0.02718 1.21443 D31 -1.45822 0.00022 0.07317 0.03176 0.10486 -1.35335 D32 1.63944 0.00045 0.07327 0.03512 0.10789 1.74733 D33 -3.12621 0.00001 0.00410 -0.00126 0.00594 -3.12027 D34 -0.02856 0.00024 0.00420 0.00210 0.00897 -0.01959 D35 0.01322 -0.00033 0.00449 0.00612 0.00921 0.02243 D36 3.11088 -0.00010 0.00459 0.00948 0.01224 3.12312 D37 -1.85221 -0.00028 -0.14438 -0.03021 -0.17260 -2.02481 D38 0.26645 -0.00052 -0.14012 -0.03445 -0.17350 0.09295 D39 2.32511 -0.00014 -0.14220 -0.03092 -0.17330 2.15181 D40 1.24691 -0.00005 -0.14421 -0.02677 -0.16942 1.07749 D41 -2.91761 -0.00028 -0.13995 -0.03101 -0.17032 -3.08793 D42 -0.85895 0.00010 -0.14203 -0.02749 -0.17012 -1.02908 Item Value Threshold Converged? Maximum Force 0.001370 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.334435 0.001800 NO RMS Displacement 0.083107 0.001200 NO Predicted change in Energy=-3.139457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698298 0.787244 0.529281 2 1 0 -0.667060 0.182396 1.427707 3 1 0 -1.098336 1.762500 0.795720 4 6 0 -1.611101 0.145453 -0.486948 5 1 0 -1.587172 0.580849 -1.472542 6 6 0 -2.416795 -0.868608 -0.246611 7 1 0 -2.475824 -1.335703 0.719167 8 1 0 -3.056522 -1.270676 -1.008839 9 6 0 2.503040 -0.744245 0.433574 10 1 0 2.978605 -0.134316 1.179359 11 1 0 2.951928 -1.702986 0.254843 12 6 0 1.435328 -0.350116 -0.228042 13 1 0 0.978847 -1.000199 -0.952826 14 6 0 0.745006 0.974098 -0.006818 15 1 0 1.314261 1.569150 0.697947 16 1 0 0.704724 1.520629 -0.945755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083506 0.000000 3 H 1.087265 1.755601 0.000000 4 C 1.509247 2.135060 2.126736 0.000000 5 H 2.199998 3.068683 2.603896 1.077747 0.000000 6 C 2.509399 2.639985 3.122101 1.317279 2.071740 7 H 2.775348 2.465416 3.391488 2.096731 3.044087 8 H 3.487416 3.709138 4.036221 2.089745 2.408766 9 C 3.550096 3.449130 4.402821 4.308722 4.703083 10 H 3.845970 3.667814 4.512930 4.890834 5.328261 11 H 4.427269 4.245862 5.357871 4.978777 5.366861 12 C 2.533670 2.728572 3.454083 3.097313 3.398674 13 H 2.864334 3.126416 3.873579 2.870086 3.058476 14 C 1.550948 2.163003 2.159526 2.543308 2.782453 15 H 2.165691 2.526118 2.422307 3.462461 3.755806 16 H 2.163805 3.050570 2.518385 2.732153 2.532485 6 7 8 9 10 6 C 0.000000 7 H 1.074425 0.000000 8 H 1.073267 1.824129 0.000000 9 C 4.968189 5.021999 5.767705 0.000000 10 H 5.628758 5.604097 6.519378 1.074416 0.000000 11 H 5.456266 5.459944 6.155101 1.073606 1.821034 12 C 3.886905 4.143150 4.651214 1.316466 2.099774 13 H 3.470799 3.852645 4.044811 2.076242 3.048770 14 C 3.667431 4.029389 4.527104 2.497465 2.761261 15 H 4.555835 4.775287 5.484659 2.614362 2.429732 16 H 3.992635 4.587644 4.684264 3.204082 3.524980 11 12 13 14 15 11 H 0.000000 12 C 2.088902 0.000000 13 H 2.417731 1.075312 0.000000 14 C 3.479332 1.509645 2.201695 0.000000 15 H 3.685807 2.134408 3.072314 1.083897 0.000000 16 H 4.108899 2.132740 2.535699 1.087162 1.753752 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 -0.632344 0.865634 0.471731 2 1 0 -0.491748 0.398025 1.438975 3 1 0 -1.003533 1.873981 0.637870 4 6 0 -1.655264 0.093246 -0.325061 5 1 0 -1.750436 0.379859 -1.359631 6 6 0 -2.421218 -0.865316 0.154205 7 1 0 -2.363064 -1.185764 1.178080 8 1 0 -3.144298 -1.366725 -0.460325 9 6 0 2.543753 -0.701089 0.224819 10 1 0 3.100718 0.005477 0.812121 11 1 0 2.973723 -1.680877 0.136661 12 6 0 1.403135 -0.395148 -0.356964 13 1 0 0.867827 -1.138598 -0.920013 14 6 0 0.736406 0.955224 -0.252104 15 1 0 1.381638 1.639984 0.286052 16 1 0 0.582368 1.359340 -1.249542 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3309690 1.8467119 1.6299781 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 217.0310590087 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) = -231.692052055 A.U. after 13 cycles Convg = 0.1746D-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 0.000096812 -0.000414329 0.000013955 2 1 -0.000096943 0.000767109 0.000729464 3 1 0.000355298 0.000221023 -0.000267920 4 6 -0.001084168 -0.001274349 -0.000505092 5 1 -0.000406923 0.000551362 0.000440234 6 6 0.000895888 0.000732353 -0.000970912 7 1 0.000604604 0.000134872 0.000045270 8 1 -0.000146168 -0.000283338 -0.000011259 9 6 0.000606802 -0.002488372 -0.001704909 10 1 -0.000573836 0.001089092 -0.000414963 11 1 0.000041256 -0.000218290 0.000190603 12 6 -0.000651971 0.001085573 0.003630452 13 1 0.000631442 0.000065773 -0.000382560 14 6 0.000094887 -0.001101702 -0.001199588 15 1 0.000123989 0.000223930 -0.000151811 16 1 -0.000490968 0.000909293 0.000559034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630452 RMS 0.000898485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001354668 RMS 0.000366807 Search for a local minimum. Step number 23 out of a maximum of 98 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 22 23 DE= -3.39D-04 DEPred=-3.14D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 5.99D-01 DXNew= 4.1514D+00 1.7957D+00 Trust test= 1.08D+00 RLast= 5.99D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00118 0.00254 0.00454 0.01344 0.01587 Eigenvalues --- 0.02132 0.02490 0.02598 0.03018 0.03373 Eigenvalues --- 0.04223 0.05010 0.05428 0.05818 0.07005 Eigenvalues --- 0.08159 0.09219 0.09367 0.09887 0.10370 Eigenvalues --- 0.11764 0.12532 0.13572 0.13908 0.16059 Eigenvalues --- 0.17068 0.20459 0.26423 0.29717 0.31746 Eigenvalues --- 0.35559 0.35603 0.35679 0.36045 0.36540 Eigenvalues --- 0.36706 0.36724 0.36804 0.36842 0.39389 Eigenvalues --- 0.62085 0.66395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-4.61437479D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79059 -1.75493 1.32884 -0.36450 Iteration 1 RMS(Cart)= 0.04358372 RMS(Int)= 0.00258269 Iteration 2 RMS(Cart)= 0.00098899 RMS(Int)= 0.00248336 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00248336 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00248336 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04753 0.00017 -0.00008 0.00080 0.00071 2.04824 R2 2.05463 0.00000 0.00024 0.00003 0.00026 2.05489 R3 2.85206 0.00061 -0.00169 -0.00008 -0.00253 2.84954 R4 2.93087 -0.00020 -0.00514 0.00155 -0.00553 2.92534 R5 2.03665 -0.00019 0.00100 -0.00029 0.00071 2.03735 R6 2.48930 -0.00135 -0.00004 -0.00129 -0.00226 2.48703 R7 2.03037 -0.00005 0.00047 -0.00050 -0.00003 2.03034 R8 2.02818 0.00020 -0.00089 0.00072 -0.00018 2.02800 R9 9.38852 -0.00007 -0.13629 -0.05162 -0.18604 9.20247 R10 2.03035 0.00008 -0.00024 0.00125 0.00101 2.03137 R11 2.02882 0.00018 -0.00021 -0.00057 -0.00078 2.02804 R12 2.48776 -0.00049 -0.00048 0.00002 -0.00191 2.48585 R13 2.03204 -0.00005 0.00160 -0.00029 0.00131 2.03335 R14 2.85282 0.00042 -0.00043 0.00132 -0.00032 2.85250 R15 2.04827 0.00009 0.00171 -0.00102 0.00069 2.04896 R16 2.05444 -0.00001 -0.00013 0.00022 0.00008 2.05452 A1 1.88403 -0.00019 0.00159 -0.00320 -0.00227 1.88176 A2 1.91598 0.00052 -0.00123 0.00827 0.00828 1.92427 A3 1.90397 -0.00011 0.00160 0.00224 0.00501 1.90898 A4 1.90065 0.00007 0.00247 -0.00025 0.00399 1.90464 A5 1.89551 -0.00010 -0.00065 -0.00049 0.00050 1.89601 A6 1.96202 -0.00019 -0.00349 -0.00660 -0.01521 1.94680 A7 2.01589 -0.00021 -0.00277 -0.00124 -0.00413 2.01176 A8 2.18270 -0.00005 -0.00008 -0.00026 -0.00019 2.18251 A9 2.08452 0.00025 0.00302 0.00149 0.00439 2.08891 A10 2.13208 -0.00036 0.00286 -0.00252 0.00003 2.13210 A11 2.12161 0.00008 -0.00319 0.00094 -0.00151 2.12011 A12 0.92733 0.00026 0.03233 0.01677 0.05141 0.97874 A13 2.02948 0.00028 0.00032 0.00161 0.00149 2.03097 A14 1.51299 -0.00056 -0.02738 -0.01534 -0.04361 1.46938 A15 2.34181 0.00004 0.00010 -0.00560 -0.00535 2.33646 A16 2.15024 -0.00045 -0.02304 0.00407 -0.00901 2.14123 A17 1.94862 0.00023 0.00310 -0.00568 -0.00489 1.94373 A18 0.52672 -0.00036 0.01911 -0.00619 0.01038 0.53709 A19 2.02354 0.00039 0.00394 0.00291 0.01165 2.03519 A20 2.13872 -0.00077 -0.00277 -0.01001 -0.02446 2.11426 A21 2.12092 0.00039 -0.00115 0.00711 0.01281 2.13373 A22 2.09676 -0.00065 0.00229 -0.00155 -0.00051 2.09625 A23 2.16498 0.00064 -0.00050 0.00123 0.00318 2.16816 A24 2.02078 0.00003 -0.00165 0.00063 -0.00231 2.01847 A25 1.95036 0.00032 0.00292 -0.00318 -0.00499 1.94536 A26 1.90724 -0.00002 0.00030 -0.00010 0.00216 1.90940 A27 1.90140 -0.00061 -0.00140 -0.00183 -0.00271 1.89869 A28 1.91419 -0.00022 0.00175 0.00054 0.00405 1.91825 A29 1.90853 0.00070 -0.00500 0.01065 0.00673 1.91525 A30 1.88077 -0.00019 0.00156 -0.00624 -0.00532 1.87546 D1 -2.97435 -0.00045 -0.03725 -0.03380 -0.07040 -3.04474 D2 0.18051 -0.00037 -0.04862 -0.03243 -0.08081 0.09970 D3 1.24963 -0.00056 -0.03994 -0.03457 -0.07487 1.17476 D4 -1.87870 -0.00048 -0.05131 -0.03320 -0.08528 -1.96398 D5 -0.85170 -0.00036 -0.03853 -0.02957 -0.06852 -0.92022 D6 2.30316 -0.00027 -0.04990 -0.02820 -0.07893 2.22422 D7 0.96125 0.00007 -0.00119 0.00990 0.00891 0.97016 D8 -1.16053 0.00015 -0.00554 0.01138 0.00561 -1.15492 D9 3.07196 0.00075 -0.00664 0.01998 0.01233 3.08429 D10 3.01065 -0.00028 0.00124 0.00705 0.00930 3.01994 D11 0.88887 -0.00019 -0.00311 0.00852 0.00599 0.89486 D12 -1.16182 0.00040 -0.00421 0.01713 0.01271 -1.14911 D13 -1.16824 -0.00038 0.00164 0.00222 0.00505 -1.16318 D14 2.99317 -0.00030 -0.00272 0.00369 0.00175 2.99492 D15 0.94248 0.00029 -0.00382 0.01230 0.00847 0.95095 D16 -0.01379 -0.00018 0.00761 0.00074 0.00909 -0.00470 D17 3.12203 -0.00008 0.00656 0.00717 0.01422 3.13626 D18 -0.99402 0.00000 0.01775 0.00350 0.02139 -0.97263 D19 3.14155 -0.00008 -0.00411 0.00218 -0.00168 3.13986 D20 -0.00582 0.00001 -0.00515 0.00861 0.00345 -0.00237 D21 2.16131 0.00009 0.00603 0.00495 0.01062 2.17193 D22 1.18392 -0.00062 -0.01381 -0.02962 -0.03905 1.14488 D23 -2.56328 -0.00018 -0.01219 -0.02682 -0.03857 -2.60185 D24 -0.54091 0.00035 -0.00455 -0.00021 -0.00873 -0.54964 D25 -1.17614 -0.00048 -0.01872 -0.02901 -0.04388 -1.22002 D26 1.35984 -0.00003 -0.01710 -0.02620 -0.04340 1.31644 D27 -2.90097 0.00049 -0.00946 0.00041 -0.01357 -2.91454 D28 2.93926 -0.00030 0.01156 -0.01071 0.00464 2.94390 D29 -0.80794 0.00014 0.01319 -0.00791 0.00512 -0.80283 D30 1.21443 0.00067 0.02082 0.01870 0.03495 1.24938 D31 -1.35335 0.00015 0.00258 0.01684 0.01997 -1.33339 D32 1.74733 0.00055 0.00665 0.02618 0.03357 1.78090 D33 -3.12027 -0.00009 0.00400 -0.00572 -0.00422 -3.12449 D34 -0.01959 0.00032 0.00807 0.00362 0.00939 -0.01020 D35 0.02243 -0.00040 0.01022 -0.01501 -0.00444 0.01800 D36 3.12312 0.00000 0.01428 -0.00567 0.00917 3.13228 D37 -2.02481 -0.00012 0.02675 -0.01121 0.01421 -2.01060 D38 0.09295 -0.00009 0.03028 -0.01307 0.01640 0.10934 D39 2.15181 -0.00003 0.03030 -0.01403 0.01634 2.16815 D40 1.07749 0.00025 0.03076 -0.00229 0.02730 1.10479 D41 -3.08793 0.00028 0.03429 -0.00415 0.02948 -3.05845 D42 -1.02908 0.00034 0.03431 -0.00510 0.02943 -0.99965 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.200078 0.001800 NO RMS Displacement 0.043518 0.001200 NO Predicted change in Energy=-9.107929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697987 0.815061 0.536463 2 1 0 -0.669440 0.226480 1.446167 3 1 0 -1.087874 1.798383 0.788482 4 6 0 -1.608390 0.167177 -0.476063 5 1 0 -1.624397 0.635857 -1.446850 6 6 0 -2.356322 -0.892139 -0.251306 7 1 0 -2.369947 -1.391187 0.700072 8 1 0 -2.988533 -1.303816 -1.014544 9 6 0 2.462987 -0.772311 0.437358 10 1 0 2.927464 -0.154007 1.184007 11 1 0 2.906475 -1.734487 0.266243 12 6 0 1.405535 -0.358587 -0.226755 13 1 0 0.944358 -0.997459 -0.959517 14 6 0 0.739375 0.979192 -0.014382 15 1 0 1.323617 1.577078 0.676138 16 1 0 0.693709 1.520234 -0.956296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083884 0.000000 3 H 1.087403 1.754570 0.000000 4 C 1.507911 2.140119 2.128577 0.000000 5 H 2.196333 3.073935 2.576050 1.078121 0.000000 6 C 2.507027 2.641646 3.151036 1.316081 2.073599 7 H 2.773039 2.462768 3.438732 2.095653 3.045328 8 H 3.484517 3.711482 4.060424 2.087721 2.410412 9 C 3.538549 3.439095 4.397769 4.277042 4.715918 10 H 3.808189 3.626460 4.482322 4.840761 5.316458 11 H 4.423275 4.245560 5.358052 4.954932 5.392774 12 C 2.526808 2.728826 3.449683 3.069582 3.414387 13 H 2.867138 3.144786 3.873266 2.847214 3.082809 14 C 1.548024 2.164379 2.157430 2.526760 2.785185 15 H 2.164963 2.527713 2.424229 3.451384 3.752834 16 H 2.159263 3.050214 2.509114 2.713125 2.529107 6 7 8 9 10 6 C 0.000000 7 H 1.074409 0.000000 8 H 1.073173 1.824881 0.000000 9 C 4.869739 4.879475 5.666533 0.000000 10 H 5.524795 5.461444 6.415194 1.074953 0.000000 11 H 5.354852 5.305345 6.047893 1.073194 1.827744 12 C 3.799586 4.022379 4.563103 1.315453 2.085274 13 H 3.377446 3.727448 3.945189 2.075617 3.039542 14 C 3.625100 3.974546 4.484389 2.498533 2.740075 15 H 4.527597 4.738521 5.454594 2.621985 2.413900 16 H 3.952119 4.539374 4.640857 3.213780 3.517619 11 12 13 14 15 11 H 0.000000 12 C 2.094986 0.000000 13 H 2.428086 1.076002 0.000000 14 C 3.484125 1.509478 2.200555 0.000000 15 H 3.693225 2.137458 3.073669 1.084262 0.000000 16 H 4.121182 2.137498 2.530141 1.087205 1.750673 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 -0.633895 0.886924 0.482674 2 1 0 -0.487621 0.430697 1.454921 3 1 0 -1.002630 1.897505 0.641438 4 6 0 -1.652337 0.108388 -0.311337 5 1 0 -1.792075 0.437317 -1.328501 6 6 0 -2.354016 -0.905921 0.147895 7 1 0 -2.245664 -1.267493 1.153817 8 1 0 -3.069038 -1.417074 -0.467871 9 6 0 2.511366 -0.712937 0.219787 10 1 0 3.055291 0.001267 0.811041 11 1 0 2.942864 -1.691549 0.131054 12 6 0 1.375933 -0.391031 -0.361234 13 1 0 0.837230 -1.123682 -0.936388 14 6 0 0.723711 0.966263 -0.256914 15 1 0 1.379942 1.651893 0.267393 16 1 0 0.557132 1.371005 -1.252128 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0922419 1.9058066 1.6627802 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 217.7091112032 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) = -231.692276318 A.U. after 11 cycles Convg = 0.2412D-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 -0.000985551 0.000630568 0.000089920 2 1 -0.000031520 0.000251127 -0.000131896 3 1 0.000076498 0.000068185 -0.000408221 4 6 -0.001175507 -0.000228515 0.000333657 5 1 -0.000564971 0.000018102 0.000608060 6 6 -0.000065590 -0.000344723 -0.001340931 7 1 0.000470704 0.000244890 -0.000016313 8 1 -0.000467570 -0.000418231 0.000128745 9 6 0.000424160 0.001201141 0.000680856 10 1 0.001289972 -0.000742773 -0.000097987 11 1 -0.000415853 -0.000153337 0.000204018 12 6 -0.000944664 -0.000150558 -0.000849051 13 1 0.000493238 0.000283983 0.000269520 14 6 0.001639026 -0.000316304 0.000249653 15 1 0.000303034 -0.000349052 0.000110198 16 1 -0.000045405 0.000005497 0.000169773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639026 RMS 0.000580428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001444508 RMS 0.000387106 Search for a local minimum. Step number 24 out of a maximum of 98 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 22 23 24 DE= -2.24D-04 DEPred=-9.11D-05 R= 2.46D+00 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 4.1514D+00 9.0492D-01 Trust test= 2.46D+00 RLast= 3.02D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00111 0.00238 0.00268 0.01252 0.01553 Eigenvalues --- 0.02090 0.02474 0.02577 0.03059 0.03395 Eigenvalues --- 0.04305 0.05093 0.05463 0.06154 0.06971 Eigenvalues --- 0.08594 0.09153 0.09345 0.10075 0.10228 Eigenvalues --- 0.11818 0.12870 0.13811 0.14760 0.16049 Eigenvalues --- 0.17109 0.20956 0.28563 0.29744 0.31820 Eigenvalues --- 0.35568 0.35609 0.35720 0.36076 0.36537 Eigenvalues --- 0.36722 0.36778 0.36791 0.37032 0.40308 Eigenvalues --- 0.61881 0.65972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.49011543D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10761 0.77278 -1.18373 0.40464 -0.10130 Iteration 1 RMS(Cart)= 0.05274897 RMS(Int)= 0.00232408 Iteration 2 RMS(Cart)= 0.00225321 RMS(Int)= 0.00158732 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00158732 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158732 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04824 -0.00025 0.00080 -0.00062 0.00018 2.04842 R2 2.05489 -0.00006 0.00001 0.00013 0.00014 2.05504 R3 2.84954 0.00057 -0.00091 0.00124 -0.00159 2.84794 R4 2.92534 0.00144 -0.00507 0.00744 0.00277 2.92811 R5 2.03735 -0.00053 0.00088 -0.00085 0.00003 2.03738 R6 2.48703 -0.00042 0.00055 -0.00039 -0.00080 2.48623 R7 2.03034 -0.00013 0.00039 -0.00059 -0.00020 2.03014 R8 2.02800 0.00034 -0.00093 0.00126 0.00033 2.02833 R9 9.20247 0.00110 0.08825 -0.02211 0.06656 9.26903 R10 2.03137 0.00006 -0.00008 0.00092 0.00084 2.03220 R11 2.02804 -0.00007 -0.00036 -0.00069 -0.00106 2.02698 R12 2.48585 0.00033 0.00019 0.00086 0.00051 2.48636 R13 2.03335 -0.00056 0.00171 -0.00124 0.00047 2.03382 R14 2.85250 -0.00026 -0.00246 0.00052 -0.00049 2.85201 R15 2.04896 0.00004 0.00085 0.00007 0.00093 2.04989 R16 2.05452 -0.00014 0.00128 -0.00064 0.00064 2.05516 A1 1.88176 0.00015 0.00016 -0.00012 0.00017 1.88194 A2 1.92427 -0.00020 0.00175 0.00026 0.00193 1.92620 A3 1.90898 -0.00054 0.00276 -0.00162 0.00063 1.90961 A4 1.90464 -0.00011 0.00011 0.00045 0.00001 1.90465 A5 1.89601 0.00017 -0.00208 -0.00245 -0.00460 1.89141 A6 1.94680 0.00052 -0.00262 0.00332 0.00169 1.94849 A7 2.01176 0.00000 -0.00245 -0.00210 -0.00482 2.00694 A8 2.18251 0.00034 0.00030 0.00216 0.00285 2.18536 A9 2.08891 -0.00034 0.00230 -0.00007 0.00196 2.09087 A10 2.13210 -0.00034 0.00182 -0.00046 0.00143 2.13353 A11 2.12011 0.00016 -0.00439 0.00345 -0.00068 2.11943 A12 0.97874 0.00031 -0.00280 0.01937 0.01578 0.99451 A13 2.03097 0.00018 0.00258 -0.00299 -0.00075 2.03022 A14 1.46938 -0.00065 0.00828 -0.01968 -0.01096 1.45842 A15 2.33646 0.00035 -0.00931 0.00212 -0.00644 2.33002 A16 2.14123 0.00110 0.04200 0.01361 0.05016 2.19139 A17 1.94373 -0.00063 0.00019 -0.00873 -0.00617 1.93756 A18 0.53709 0.00014 -0.06640 -0.00878 -0.07426 0.46283 A19 2.03519 -0.00051 0.00341 -0.00213 -0.00031 2.03488 A20 2.11426 0.00097 -0.00229 0.00208 0.00490 2.11916 A21 2.13373 -0.00046 -0.00111 0.00006 -0.00460 2.12913 A22 2.09625 -0.00015 0.00394 -0.00174 0.00553 2.10178 A23 2.16816 -0.00007 0.00144 0.00100 -0.00438 2.16378 A24 2.01847 0.00023 -0.00524 0.00099 -0.00090 2.01757 A25 1.94536 -0.00012 0.00513 0.00219 0.00998 1.95534 A26 1.90940 0.00030 -0.00173 0.00363 0.00009 1.90949 A27 1.89869 -0.00009 -0.00201 -0.00473 -0.00650 1.89219 A28 1.91825 -0.00016 -0.00113 0.00126 -0.00089 1.91735 A29 1.91525 0.00003 -0.00204 -0.00001 -0.00263 1.91262 A30 1.87546 0.00004 0.00172 -0.00257 -0.00051 1.87495 D1 -3.04474 -0.00024 -0.01616 -0.04319 -0.05951 -3.10425 D2 0.09970 -0.00042 -0.02611 -0.04116 -0.06771 0.03199 D3 1.17476 -0.00024 -0.01745 -0.04348 -0.06087 1.11389 D4 -1.96398 -0.00042 -0.02739 -0.04145 -0.06908 -2.03306 D5 -0.92022 -0.00070 -0.01322 -0.04282 -0.05622 -0.97643 D6 2.22422 -0.00088 -0.02317 -0.04079 -0.06442 2.15980 D7 0.97016 0.00007 -0.00756 0.00651 -0.00171 0.96845 D8 -1.15492 0.00015 -0.00833 0.00101 -0.00727 -1.16218 D9 3.08429 -0.00003 -0.00822 0.00474 -0.00302 3.08127 D10 3.01994 0.00005 -0.00700 0.00406 -0.00377 3.01617 D11 0.89486 0.00012 -0.00777 -0.00144 -0.00932 0.88554 D12 -1.14911 -0.00005 -0.00766 0.00229 -0.00508 -1.15420 D13 -1.16318 0.00035 -0.00995 0.00509 -0.00572 -1.16890 D14 2.99492 0.00042 -0.01072 -0.00041 -0.01127 2.98365 D15 0.95095 0.00025 -0.01060 0.00332 -0.00703 0.94392 D16 -0.00470 0.00012 0.00590 0.00249 0.00816 0.00346 D17 3.13626 -0.00003 0.00661 0.00532 0.01256 -3.13437 D18 -0.97263 0.00043 -0.00321 0.01200 0.00942 -0.96322 D19 3.13986 -0.00007 -0.00436 0.00461 -0.00040 3.13946 D20 -0.00237 -0.00021 -0.00365 0.00744 0.00400 0.00163 D21 2.17193 0.00024 -0.01347 0.01412 0.00085 2.17278 D22 1.14488 0.00008 -0.09851 -0.02480 -0.12327 1.02161 D23 -2.60185 -0.00021 -0.02514 -0.02186 -0.04578 -2.64763 D24 -0.54964 -0.00014 -0.00293 -0.00317 -0.00218 -0.55182 D25 -1.22002 0.00015 -0.09353 -0.02898 -0.12385 -1.34387 D26 1.31644 -0.00014 -0.02015 -0.02604 -0.04636 1.27008 D27 -2.91454 -0.00007 0.00205 -0.00735 -0.00276 -2.91730 D28 2.94390 0.00042 -0.10181 -0.00465 -0.10836 2.83553 D29 -0.80283 0.00012 -0.02844 -0.00172 -0.03088 -0.83370 D30 1.24938 0.00019 -0.00623 0.01698 0.01273 1.26211 D31 -1.33339 0.00020 0.06820 0.01282 0.08280 -1.25058 D32 1.78090 0.00024 0.07280 0.02441 0.09845 1.87936 D33 -3.12449 -0.00048 0.00439 -0.00856 -0.00369 -3.12818 D34 -0.01020 -0.00043 0.00899 0.00303 0.01196 0.00176 D35 0.01800 -0.00018 0.00825 -0.01550 -0.00756 0.01043 D36 3.13228 -0.00014 0.01286 -0.00391 0.00809 3.14037 D37 -2.01060 -0.00019 -0.09725 -0.01916 -0.11413 -2.12473 D38 0.10934 0.00001 -0.09681 -0.01225 -0.10794 0.00140 D39 2.16815 -0.00002 -0.09658 -0.01464 -0.11067 2.05747 D40 1.10479 -0.00015 -0.09263 -0.00807 -0.09907 1.00572 D41 -3.05845 0.00004 -0.09219 -0.00117 -0.09288 3.13185 D42 -0.99965 0.00002 -0.09196 -0.00355 -0.09561 -1.09526 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.220907 0.001800 NO RMS Displacement 0.052770 0.001200 NO Predicted change in Energy=-1.862310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716897 0.825995 0.539691 2 1 0 -0.715233 0.247888 1.456642 3 1 0 -1.084930 1.821951 0.774706 4 6 0 -1.627662 0.190628 -0.479165 5 1 0 -1.657559 0.687082 -1.435730 6 6 0 -2.351637 -0.889783 -0.280362 7 1 0 -2.350182 -1.416395 0.656016 8 1 0 -2.976397 -1.295027 -1.053362 9 6 0 2.501780 -0.759026 0.416684 10 1 0 3.019171 -0.100351 1.091171 11 1 0 2.939078 -1.725840 0.259889 12 6 0 1.387813 -0.392776 -0.180028 13 1 0 0.876553 -1.069463 -0.842618 14 6 0 0.733213 0.953904 0.008895 15 1 0 1.317600 1.554214 0.697959 16 1 0 0.705919 1.482467 -0.941171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083978 0.000000 3 H 1.087478 1.754818 0.000000 4 C 1.507067 2.140830 2.127901 0.000000 5 H 2.192357 3.073546 2.549874 1.078136 0.000000 6 C 2.507740 2.643728 3.173518 1.315656 2.074397 7 H 2.776593 2.466556 3.478769 2.095995 3.046267 8 H 3.484522 3.713969 4.078606 2.087094 2.411285 9 C 3.589889 3.527684 4.433295 4.330898 4.777317 10 H 3.888502 3.768370 4.543021 4.913622 5.373740 11 H 4.467248 4.322245 5.389295 5.007411 5.461354 12 C 2.536376 2.740791 3.454126 3.085924 3.466579 13 H 2.835951 3.091244 3.850120 2.826839 3.139897 14 C 1.549492 2.166200 2.155369 2.528739 2.806051 15 H 2.166686 2.532685 2.418620 3.452471 3.762461 16 H 2.155994 3.048502 2.503322 2.707009 2.542292 6 7 8 9 10 6 C 0.000000 7 H 1.074303 0.000000 8 H 1.073348 1.824513 0.000000 9 C 4.904960 4.902137 5.697258 0.000000 10 H 5.599097 5.545384 6.478665 1.075397 0.000000 11 H 5.383542 5.313091 6.074789 1.072634 1.827473 12 C 3.773668 3.964765 4.541265 1.315723 2.088729 13 H 3.281711 3.574644 3.865296 2.079321 3.044589 14 C 3.605434 3.942639 4.466238 2.495646 2.740142 15 H 4.515920 4.720053 5.442766 2.613901 2.405732 16 H 3.925925 4.504904 4.613730 3.176976 3.462205 11 12 13 14 15 11 H 0.000000 12 C 2.092130 0.000000 13 H 2.429066 1.076251 0.000000 14 C 3.479923 1.509218 2.199916 0.000000 15 H 3.685085 2.136952 3.074342 1.084754 0.000000 16 H 4.089350 2.135616 2.559526 1.087543 1.751014 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 -0.653975 0.904463 0.469203 2 1 0 -0.525519 0.480619 1.458579 3 1 0 -1.009182 1.925413 0.587931 4 6 0 -1.672906 0.114703 -0.311381 5 1 0 -1.832730 0.451620 -1.322974 6 6 0 -2.344570 -0.919517 0.147103 7 1 0 -2.214896 -1.289419 1.147345 8 1 0 -3.053455 -1.442927 -0.465759 9 6 0 2.554427 -0.681694 0.190700 10 1 0 3.139404 0.076168 0.680522 11 1 0 2.987597 -1.661396 0.135103 12 6 0 1.367207 -0.415052 -0.309837 13 1 0 0.790166 -1.188792 -0.785931 14 6 0 0.715020 0.944887 -0.255464 15 1 0 1.369437 1.647433 0.249371 16 1 0 0.557958 1.314539 -1.266126 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2078815 1.8901654 1.6437107 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 217.5105264944 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) = -231.692486069 A.U. after 11 cycles Convg = 0.4166D-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 -0.000298344 0.000570215 0.001309505 2 1 -0.000097860 0.000138973 -0.000129167 3 1 -0.000042510 -0.000231233 -0.000177898 4 6 0.000077982 0.000568096 -0.000293104 5 1 -0.000715315 -0.000424500 0.000391539 6 6 -0.000397206 -0.000993838 -0.001528669 7 1 0.000514382 0.000372186 0.000149957 8 1 -0.000650674 -0.000207599 0.000298247 9 6 -0.000198603 0.000173380 0.000558865 10 1 0.000687811 -0.000807617 -0.000463854 11 1 0.000236592 -0.000480511 0.000195638 12 6 -0.000820889 0.001104126 -0.000152879 13 1 0.000882286 0.000242333 0.000537423 14 6 0.000526937 0.000403924 -0.000552040 15 1 0.000053984 -0.000465140 -0.000194302 16 1 0.000241427 0.000037204 0.000050737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528669 RMS 0.000542742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001072894 RMS 0.000355596 Search for a local minimum. Step number 25 out of a maximum of 98 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 23 24 25 DE= -2.10D-04 DEPred=-1.86D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 4.08D-01 DXNew= 4.1514D+00 1.2255D+00 Trust test= 1.13D+00 RLast= 4.08D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00106 0.00218 0.00285 0.01185 0.01526 Eigenvalues --- 0.02055 0.02366 0.02568 0.03063 0.03443 Eigenvalues --- 0.04255 0.05103 0.05476 0.06215 0.07016 Eigenvalues --- 0.08649 0.09190 0.09219 0.10025 0.10304 Eigenvalues --- 0.11786 0.13129 0.13893 0.15029 0.16131 Eigenvalues --- 0.17199 0.21023 0.28832 0.29783 0.31825 Eigenvalues --- 0.35579 0.35613 0.35739 0.36120 0.36562 Eigenvalues --- 0.36745 0.36776 0.36819 0.37109 0.41088 Eigenvalues --- 0.61876 0.65235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.69283001D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33101 -0.15276 -0.23628 0.10504 -0.04700 Iteration 1 RMS(Cart)= 0.02854585 RMS(Int)= 0.00090158 Iteration 2 RMS(Cart)= 0.00058355 RMS(Int)= 0.00076277 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00076277 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04842 -0.00018 0.00013 -0.00017 -0.00004 2.04838 R2 2.05504 -0.00024 0.00007 -0.00052 -0.00045 2.05459 R3 2.84794 0.00073 -0.00093 0.00226 0.00073 2.84867 R4 2.92811 0.00107 0.00032 0.00133 0.00221 2.93032 R5 2.03738 -0.00052 0.00006 -0.00043 -0.00037 2.03702 R6 2.48623 0.00025 -0.00071 0.00174 0.00092 2.48715 R7 2.03014 -0.00005 -0.00012 0.00036 0.00024 2.03038 R8 2.02833 0.00024 0.00015 -0.00003 0.00012 2.02845 R9 9.26903 0.00075 -0.00472 -0.02496 -0.02984 9.23919 R10 2.03220 -0.00045 0.00044 -0.00094 -0.00050 2.03171 R11 2.02698 0.00050 -0.00047 0.00104 0.00057 2.02755 R12 2.48636 0.00033 -0.00023 0.00172 0.00149 2.48784 R13 2.03382 -0.00090 0.00025 -0.00154 -0.00128 2.03253 R14 2.85201 0.00014 -0.00017 -0.00033 0.00014 2.85215 R15 2.04989 -0.00035 0.00033 -0.00082 -0.00049 2.04940 R16 2.05516 -0.00003 0.00018 0.00029 0.00047 2.05563 A1 1.88194 0.00002 -0.00048 0.00168 0.00130 1.88324 A2 1.92620 -0.00008 0.00193 -0.00025 0.00138 1.92758 A3 1.90961 -0.00021 0.00092 -0.00044 0.00029 1.90990 A4 1.90465 -0.00015 0.00079 -0.00050 0.00005 1.90470 A5 1.89141 0.00027 -0.00106 0.00131 -0.00005 1.89136 A6 1.94849 0.00015 -0.00210 -0.00164 -0.00286 1.94563 A7 2.00694 0.00055 -0.00201 0.00212 0.00004 2.00698 A8 2.18536 0.00017 0.00086 -0.00041 0.00055 2.18591 A9 2.09087 -0.00072 0.00115 -0.00171 -0.00063 2.09025 A10 2.13353 -0.00040 0.00019 -0.00151 -0.00105 2.13249 A11 2.11943 0.00018 -0.00022 0.00189 0.00160 2.12103 A12 0.99451 0.00028 0.01271 0.01543 0.02737 1.02188 A13 2.03022 0.00022 0.00003 -0.00036 -0.00056 2.02967 A14 1.45842 -0.00068 -0.01020 -0.01926 -0.02947 1.42895 A15 2.33002 0.00052 -0.00277 0.01006 0.00738 2.33740 A16 2.19139 0.00078 0.01593 0.01130 0.02442 2.21582 A17 1.93756 -0.00032 -0.00287 -0.00576 -0.00743 1.93014 A18 0.46283 0.00037 -0.02316 -0.00040 -0.02325 0.43958 A19 2.03488 -0.00050 0.00185 -0.00305 -0.00226 2.03263 A20 2.11916 0.00051 -0.00291 0.00304 0.00316 2.12232 A21 2.12913 -0.00001 0.00107 0.00002 -0.00090 2.12823 A22 2.10178 -0.00064 0.00148 -0.00361 -0.00107 2.10071 A23 2.16378 0.00017 -0.00081 0.00454 0.00151 2.16529 A24 2.01757 0.00046 -0.00053 -0.00096 -0.00041 2.01716 A25 1.95534 -0.00027 0.00185 -0.00151 0.00182 1.95717 A26 1.90949 0.00006 0.00082 -0.00077 -0.00089 1.90860 A27 1.89219 0.00042 -0.00244 0.00308 0.00075 1.89294 A28 1.91735 -0.00017 0.00063 -0.00345 -0.00324 1.91411 A29 1.91262 0.00003 0.00028 0.00072 0.00053 1.91315 A30 1.87495 -0.00006 -0.00131 0.00217 0.00105 1.87599 D1 -3.10425 -0.00022 -0.02956 -0.02206 -0.05159 3.12734 D2 0.03199 -0.00021 -0.03340 -0.02345 -0.05696 -0.02498 D3 1.11389 -0.00010 -0.03058 -0.02365 -0.05404 1.05985 D4 -2.03306 -0.00010 -0.03442 -0.02505 -0.05941 -2.09247 D5 -0.97643 -0.00044 -0.02846 -0.02392 -0.05222 -1.02865 D6 2.15980 -0.00044 -0.03230 -0.02531 -0.05759 2.10222 D7 0.96845 -0.00019 0.00046 -0.01403 -0.01368 0.95478 D8 -1.16218 0.00015 -0.00214 -0.00810 -0.01016 -1.17234 D9 3.08127 -0.00005 0.00035 -0.01200 -0.01134 3.06992 D10 3.01617 -0.00014 -0.00021 -0.01152 -0.01198 3.00419 D11 0.88554 0.00021 -0.00281 -0.00559 -0.00847 0.87707 D12 -1.15420 0.00001 -0.00032 -0.00949 -0.00965 -1.16385 D13 -1.16890 -0.00005 -0.00123 -0.01231 -0.01371 -1.18261 D14 2.98365 0.00030 -0.00382 -0.00638 -0.01020 2.97346 D15 0.94392 0.00010 -0.00133 -0.01028 -0.01138 0.93254 D16 0.00346 0.00000 0.00382 0.00332 0.00702 0.01048 D17 -3.13437 -0.00033 0.00619 -0.00072 0.00561 -3.12876 D18 -0.96322 0.00033 0.00614 0.01551 0.02248 -0.94074 D19 3.13946 0.00001 -0.00018 0.00188 0.00141 3.14087 D20 0.00163 -0.00032 0.00219 -0.00216 0.00001 0.00163 D21 2.17278 0.00033 0.00214 0.01406 0.01687 2.18966 D22 1.02161 0.00004 -0.04591 -0.02062 -0.06720 0.95441 D23 -2.64763 -0.00024 -0.02116 -0.01724 -0.03807 -2.68570 D24 -0.55182 0.00015 -0.00227 -0.00485 -0.00552 -0.55734 D25 -1.34387 0.00014 -0.04680 -0.02580 -0.07346 -1.41733 D26 1.27008 -0.00014 -0.02205 -0.02242 -0.04433 1.22575 D27 -2.91730 0.00025 -0.00316 -0.01004 -0.01179 -2.92908 D28 2.83553 0.00030 -0.03451 -0.00966 -0.04531 2.79023 D29 -0.83370 0.00002 -0.00976 -0.00628 -0.01618 -0.84988 D30 1.26211 0.00041 0.00913 0.00610 0.01637 1.27848 D31 -1.25058 0.00040 0.03013 0.01671 0.04725 -1.20334 D32 1.87936 0.00034 0.03755 0.01397 0.05161 1.93097 D33 -3.12818 -0.00038 -0.00206 -0.00279 -0.00406 -3.13223 D34 0.00176 -0.00044 0.00537 -0.00553 0.00031 0.00207 D35 0.01043 0.00007 -0.00357 0.00125 -0.00252 0.00792 D36 3.14037 0.00000 0.00385 -0.00149 0.00185 -3.14096 D37 -2.12473 0.00039 -0.03562 0.00454 -0.02998 -2.15472 D38 0.00140 0.00017 -0.03290 0.00013 -0.03215 -0.03075 D39 2.05747 0.00001 -0.03395 0.00115 -0.03248 2.02499 D40 1.00572 0.00031 -0.02849 0.00190 -0.02581 0.97990 D41 3.13185 0.00010 -0.02577 -0.00251 -0.02798 3.10387 D42 -1.09526 -0.00006 -0.02682 -0.00149 -0.02831 -1.12357 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.100430 0.001800 NO RMS Displacement 0.028553 0.001200 NO Predicted change in Energy=-6.899274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723367 0.838164 0.542875 2 1 0 -0.727851 0.262745 1.461480 3 1 0 -1.079255 1.839210 0.773836 4 6 0 -1.640260 0.210663 -0.475929 5 1 0 -1.702040 0.733815 -1.416383 6 6 0 -2.330184 -0.895826 -0.297267 7 1 0 -2.297036 -1.448506 0.623518 8 1 0 -2.957932 -1.296826 -1.070147 9 6 0 2.504779 -0.761018 0.416129 10 1 0 3.044905 -0.088962 1.058402 11 1 0 2.934734 -1.733370 0.271700 12 6 0 1.375132 -0.406521 -0.159570 13 1 0 0.846717 -1.097930 -0.791698 14 6 0 0.728555 0.946761 0.009327 15 1 0 1.317762 1.550337 0.690987 16 1 0 0.705972 1.462733 -0.948043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083957 0.000000 3 H 1.087241 1.755443 0.000000 4 C 1.507452 2.142138 2.128098 0.000000 5 H 2.192574 3.074581 2.531169 1.077942 0.000000 6 C 2.508868 2.646308 3.192570 1.316143 2.074299 7 H 2.777013 2.468381 3.509225 2.095944 3.045939 8 H 3.486159 3.716808 4.094438 2.088511 2.412602 9 C 3.604771 3.548344 4.442346 4.349859 4.825967 10 H 3.914742 3.810494 4.561526 4.939101 5.416181 11 H 4.479734 4.337578 5.396996 5.026806 5.516910 12 C 2.538970 2.738295 3.455223 3.094121 3.514105 13 H 2.827491 3.067167 3.845393 2.827928 3.200264 14 C 1.550659 2.167429 2.156180 2.527567 2.825914 15 H 2.166872 2.536944 2.415782 3.450552 3.771859 16 H 2.157761 3.049856 2.508712 2.700995 2.559138 6 7 8 9 10 6 C 0.000000 7 H 1.074429 0.000000 8 H 1.073412 1.824361 0.000000 9 C 4.889168 4.855211 5.686591 0.000000 10 H 5.601826 5.529360 6.482570 1.075134 0.000000 11 H 5.361395 5.251318 6.059260 1.072934 1.826230 12 C 3.740019 3.896637 4.516330 1.316510 2.091039 13 H 3.221491 3.465390 3.820007 2.078827 3.045147 14 C 3.583994 3.907524 4.448498 2.497393 2.745680 15 H 4.501985 4.697274 5.430423 2.612838 2.409423 16 H 3.899302 4.468018 4.588494 3.168870 3.450245 11 12 13 14 15 11 H 0.000000 12 C 2.092577 0.000000 13 H 2.427841 1.075571 0.000000 14 C 3.481259 1.509292 2.199174 0.000000 15 H 3.684173 2.134487 3.071409 1.084495 0.000000 16 H 4.082919 2.136253 2.569289 1.087793 1.751679 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 -0.661505 0.913471 0.472455 2 1 0 -0.531995 0.494083 1.463567 3 1 0 -1.010019 1.937102 0.585633 4 6 0 -1.686396 0.125501 -0.302859 5 1 0 -1.883080 0.489486 -1.298243 6 6 0 -2.318656 -0.940600 0.139757 7 1 0 -2.152147 -1.337030 1.124398 8 1 0 -3.030858 -1.464022 -0.469351 9 6 0 2.562924 -0.670883 0.177069 10 1 0 3.164365 0.098531 0.626716 11 1 0 2.995344 -1.651884 0.134174 12 6 0 1.359406 -0.419098 -0.293408 13 1 0 0.771387 -1.205917 -0.731588 14 6 0 0.705656 0.940818 -0.258756 15 1 0 1.362615 1.649236 0.233868 16 1 0 0.545815 1.295157 -1.274722 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1802629 1.8987385 1.6438815 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 217.5171166754 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) = -231.692571774 A.U. after 11 cycles Convg = 0.1722D-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 -0.000219648 0.000289918 0.000652764 2 1 -0.000065101 0.000119995 -0.000177826 3 1 -0.000038068 -0.000270400 -0.000012235 4 6 -0.000132739 0.000056525 -0.000158077 5 1 -0.000497905 -0.000444641 0.000279053 6 6 -0.000255702 -0.000521205 -0.001149323 7 1 0.000492013 0.000390451 0.000103849 8 1 -0.000547915 -0.000076696 0.000249260 9 6 -0.000858010 0.000070379 0.000056309 10 1 0.000425282 -0.000512195 -0.000274955 11 1 0.000099250 -0.000329453 0.000109025 12 6 0.000049071 0.000998901 0.000153400 13 1 0.000603269 -0.000047263 0.000269244 14 6 0.000675925 0.000411800 -0.000144053 15 1 0.000088412 -0.000040060 -0.000199912 16 1 0.000181864 -0.000096055 0.000243478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149323 RMS 0.000390996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000957947 RMS 0.000288984 Search for a local minimum. Step number 26 out of a maximum of 98 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 25 26 DE= -8.57D-05 DEPred=-6.90D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 4.1514D+00 6.7403D-01 Trust test= 1.24D+00 RLast= 2.25D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00199 0.00298 0.01135 0.01522 Eigenvalues --- 0.02028 0.02333 0.02533 0.03063 0.03471 Eigenvalues --- 0.04272 0.05117 0.05503 0.05582 0.06759 Eigenvalues --- 0.08337 0.09081 0.09197 0.10088 0.10326 Eigenvalues --- 0.11877 0.12798 0.13897 0.14581 0.16038 Eigenvalues --- 0.17156 0.19964 0.27047 0.29817 0.31818 Eigenvalues --- 0.35575 0.35617 0.35687 0.36161 0.36612 Eigenvalues --- 0.36715 0.36756 0.36793 0.37126 0.38945 Eigenvalues --- 0.61966 0.66166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.03322441D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07627 -1.11079 -0.10264 -0.28228 0.41944 Iteration 1 RMS(Cart)= 0.03422735 RMS(Int)= 0.00254374 Iteration 2 RMS(Cart)= 0.00075988 RMS(Int)= 0.00247494 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00247494 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00247494 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04838 -0.00021 -0.00063 -0.00010 -0.00074 2.04765 R2 2.05459 -0.00024 -0.00046 -0.00074 -0.00119 2.05340 R3 2.84867 0.00063 0.00127 0.00150 0.00463 2.85331 R4 2.93032 0.00096 0.00491 0.00041 0.00413 2.93445 R5 2.03702 -0.00043 -0.00081 -0.00031 -0.00112 2.03589 R6 2.48715 -0.00015 0.00081 -0.00035 0.00134 2.48849 R7 2.03038 -0.00010 0.00011 0.00014 0.00025 2.03063 R8 2.02845 0.00017 0.00056 -0.00042 0.00013 2.02859 R9 9.23919 0.00041 -0.11152 -0.00827 -0.11962 9.11957 R10 2.03171 -0.00027 -0.00061 0.00011 -0.00050 2.03121 R11 2.02755 0.00032 0.00090 0.00013 0.00103 2.02858 R12 2.48784 -0.00054 0.00151 -0.00161 -0.00003 2.48781 R13 2.03253 -0.00042 -0.00228 0.00106 -0.00121 2.03132 R14 2.85215 0.00012 0.00176 -0.00129 -0.00151 2.85064 R15 2.04940 -0.00010 -0.00081 0.00050 -0.00031 2.04909 R16 2.05563 -0.00026 -0.00039 -0.00090 -0.00129 2.05434 A1 1.88324 0.00003 0.00181 -0.00145 -0.00007 1.88317 A2 1.92758 -0.00021 -0.00044 -0.00088 -0.00070 1.92688 A3 1.90990 -0.00021 -0.00151 -0.00160 -0.00192 1.90798 A4 1.90470 -0.00019 0.00015 -0.00032 0.00119 1.90589 A5 1.89136 0.00006 0.00117 -0.00084 0.00098 1.89233 A6 1.94563 0.00051 -0.00107 0.00490 0.00055 1.94618 A7 2.00698 0.00043 0.00145 0.00246 0.00410 2.01108 A8 2.18591 0.00023 0.00031 -0.00247 -0.00244 2.18347 A9 2.09025 -0.00065 -0.00187 0.00002 -0.00165 2.08859 A10 2.13249 -0.00038 -0.00172 -0.00265 -0.00419 2.12830 A11 2.12103 0.00015 0.00409 0.00034 0.00356 2.12459 A12 1.02188 0.00010 0.03449 0.00452 0.03998 1.06186 A13 2.02967 0.00024 -0.00237 0.00231 0.00063 2.03029 A14 1.42895 -0.00059 -0.03997 -0.00952 -0.05024 1.37871 A15 2.33740 0.00054 0.01470 0.00421 0.01776 2.35516 A16 2.21582 0.00049 -0.00825 0.00236 0.00389 2.21971 A17 1.93014 -0.00029 -0.00703 -0.00269 -0.01284 1.91730 A18 0.43958 0.00042 0.02584 0.00300 0.02631 0.46589 A19 2.03263 -0.00026 -0.00467 0.00012 -0.00128 2.03135 A20 2.12232 0.00025 0.00592 -0.00137 -0.00487 2.11746 A21 2.12823 0.00001 -0.00125 0.00125 0.00614 2.13437 A22 2.10071 -0.00059 -0.00343 -0.00212 -0.00972 2.09099 A23 2.16529 0.00015 0.00046 0.00259 0.01150 2.17679 A24 2.01716 0.00043 0.00289 -0.00049 -0.00180 2.01536 A25 1.95717 -0.00039 -0.00071 -0.00137 -0.00623 1.95094 A26 1.90860 0.00013 -0.00008 -0.00030 0.00231 1.91090 A27 1.89294 0.00032 0.00221 -0.00065 0.00120 1.89415 A28 1.91411 0.00006 -0.00272 0.00216 0.00102 1.91513 A29 1.91315 0.00002 0.00070 0.00061 0.00219 1.91535 A30 1.87599 -0.00014 0.00071 -0.00044 -0.00026 1.87573 D1 3.12734 -0.00015 -0.04639 -0.00658 -0.05248 3.07486 D2 -0.02498 -0.00013 -0.04698 -0.00585 -0.05215 -0.07712 D3 1.05985 0.00006 -0.04844 -0.00409 -0.05271 1.00715 D4 -2.09247 0.00008 -0.04903 -0.00336 -0.05237 -2.14484 D5 -1.02865 -0.00021 -0.04936 -0.00588 -0.05504 -1.08369 D6 2.10222 -0.00019 -0.04996 -0.00515 -0.05470 2.04752 D7 0.95478 -0.00002 -0.01002 0.00341 -0.00573 0.94904 D8 -1.17234 0.00007 -0.00606 0.00180 -0.00448 -1.17683 D9 3.06992 -0.00002 -0.00813 0.00286 -0.00613 3.06379 D10 3.00419 -0.00007 -0.00805 0.00030 -0.00633 2.99786 D11 0.87707 0.00002 -0.00408 -0.00131 -0.00508 0.87199 D12 -1.16385 -0.00006 -0.00615 -0.00025 -0.00673 -1.17058 D13 -1.18261 0.00005 -0.00769 0.00235 -0.00389 -1.18650 D14 2.97346 0.00013 -0.00372 0.00074 -0.00264 2.97081 D15 0.93254 0.00005 -0.00579 0.00180 -0.00429 0.92825 D16 0.01048 -0.00004 0.00437 -0.00291 0.00199 0.01246 D17 -3.12876 -0.00027 0.00170 -0.00197 -0.00104 -3.12980 D18 -0.94074 0.00037 0.02844 0.00447 0.03280 -0.90793 D19 3.14087 -0.00001 0.00369 -0.00213 0.00237 -3.13994 D20 0.00163 -0.00024 0.00103 -0.00119 -0.00065 0.00098 D21 2.18966 0.00040 0.02776 0.00525 0.03319 2.22284 D22 0.95441 0.00013 -0.00216 0.00126 -0.00023 0.95418 D23 -2.68570 -0.00012 -0.02258 0.00058 -0.02348 -2.70918 D24 -0.55734 0.00019 -0.00418 0.00719 -0.00316 -0.56050 D25 -1.41733 0.00016 -0.01297 -0.00092 -0.01136 -1.42870 D26 1.22575 -0.00009 -0.03339 -0.00159 -0.03462 1.19113 D27 -2.92908 0.00022 -0.01499 0.00502 -0.01430 -2.94338 D28 2.79023 0.00022 0.02580 0.00394 0.03318 2.82340 D29 -0.84988 -0.00002 0.00538 0.00327 0.00992 -0.83996 D30 1.27848 0.00029 0.02378 0.00988 0.03024 1.30872 D31 -1.20334 0.00028 0.00127 0.00859 0.00821 -1.19512 D32 1.93097 0.00018 0.00229 0.00414 0.00569 1.93666 D33 -3.13223 -0.00030 -0.00615 0.00064 -0.00680 -3.13903 D34 0.00207 -0.00040 -0.00513 -0.00380 -0.00932 -0.00725 D35 0.00792 0.00007 -0.00570 0.00239 -0.00323 0.00468 D36 -3.14096 -0.00003 -0.00468 -0.00206 -0.00576 3.13646 D37 -2.15472 0.00023 0.04212 -0.00131 0.03744 -2.11728 D38 -0.03075 0.00018 0.03965 -0.00111 0.03690 0.00615 D39 2.02499 0.00006 0.03931 -0.00001 0.03850 2.06349 D40 0.97990 0.00013 0.04295 -0.00557 0.03498 1.01488 D41 3.10387 0.00008 0.04049 -0.00536 0.03445 3.13831 D42 -1.12357 -0.00004 0.04015 -0.00426 0.03604 -1.08753 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.167891 0.001800 NO RMS Displacement 0.034102 0.001200 NO Predicted change in Energy=-2.639947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720544 0.854313 0.541336 2 1 0 -0.717108 0.280618 1.460566 3 1 0 -1.073059 1.855505 0.773864 4 6 0 -1.648160 0.223525 -0.469330 5 1 0 -1.760483 0.768107 -1.392093 6 6 0 -2.292420 -0.912461 -0.300338 7 1 0 -2.208192 -1.484527 0.605385 8 1 0 -2.931943 -1.317445 -1.061497 9 6 0 2.475826 -0.782059 0.431659 10 1 0 3.014600 -0.121936 1.086873 11 1 0 2.892909 -1.761386 0.292682 12 6 0 1.366522 -0.398945 -0.164851 13 1 0 0.846012 -1.079992 -0.813477 14 6 0 0.729495 0.958986 -0.004329 15 1 0 1.325933 1.565970 0.667690 16 1 0 0.701242 1.467195 -0.964922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083568 0.000000 3 H 1.086610 1.754574 0.000000 4 C 1.509904 2.143506 2.130641 0.000000 5 H 2.197056 3.076352 2.519197 1.077347 0.000000 6 C 2.510119 2.646852 3.209733 1.316850 2.073450 7 H 2.772610 2.463819 3.531675 2.094300 3.043800 8 H 3.489397 3.717540 4.109941 2.091256 2.414775 9 C 3.592565 3.518915 4.434911 4.339382 4.865738 10 H 3.898971 3.771915 4.551616 4.927722 5.453336 11 H 4.467747 4.308824 5.389095 5.014164 5.557955 12 C 2.534798 2.728608 3.451852 3.093296 3.556163 13 H 2.833929 3.076666 3.849626 2.835222 3.247165 14 C 1.552843 2.167662 2.158362 2.531871 2.856977 15 H 2.170367 2.540629 2.418732 3.455459 3.795426 16 H 2.160073 3.050028 2.514419 2.704074 2.594474 6 7 8 9 10 6 C 0.000000 7 H 1.074564 0.000000 8 H 1.073483 1.824891 0.000000 9 C 4.825867 4.739585 5.635612 0.000000 10 H 5.541998 5.419045 6.434758 1.074870 0.000000 11 H 5.287720 5.118170 5.996648 1.073478 1.825745 12 C 3.697284 3.814490 4.486025 1.316494 2.087992 13 H 3.184514 3.391899 3.793526 2.072540 3.038417 14 C 3.566778 3.869433 4.439130 2.504196 2.753329 15 H 4.491344 4.668988 5.425281 2.625111 2.424116 16 H 3.881552 4.432080 4.578601 3.187276 3.476611 11 12 13 14 15 11 H 0.000000 12 C 2.096531 0.000000 13 H 2.424392 1.074928 0.000000 14 C 3.488410 1.508492 2.196754 0.000000 15 H 3.696937 2.134400 3.070064 1.084332 0.000000 16 H 4.099842 2.136630 2.555788 1.087112 1.750833 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 -0.660550 0.919072 0.483260 2 1 0 -0.516907 0.489297 1.467526 3 1 0 -1.009243 1.940088 0.612342 4 6 0 -1.695121 0.134771 -0.287677 5 1 0 -1.946209 0.534112 -1.256263 6 6 0 -2.276085 -0.969770 0.132520 7 1 0 -2.054265 -1.399121 1.092281 8 1 0 -2.998855 -1.490551 -0.466443 9 6 0 2.540984 -0.682280 0.179321 10 1 0 3.142023 0.073886 0.650819 11 1 0 2.965462 -1.667027 0.129865 12 6 0 1.350798 -0.404089 -0.309786 13 1 0 0.769369 -1.179769 -0.774256 14 6 0 0.699774 0.955942 -0.264723 15 1 0 1.361799 1.662674 0.223159 16 1 0 0.528024 1.314532 -1.276518 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0111546 1.9302749 1.6593925 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 217.6728686457 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) = -231.692628981 A.U. after 11 cycles Convg = 0.2877D-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 -0.000216247 -0.000039629 -0.000466582 2 1 -0.000013927 -0.000082503 -0.000081202 3 1 -0.000214495 -0.000022204 -0.000059934 4 6 -0.000220346 -0.000361340 0.000688820 5 1 0.000001035 -0.000098880 0.000040555 6 6 0.000177990 0.000314948 -0.000352695 7 1 0.000262759 0.000192976 -0.000051755 8 1 -0.000263264 0.000069721 0.000140454 9 6 -0.000345350 0.002227644 0.000848658 10 1 0.000788646 -0.000602866 0.000296750 11 1 -0.000600046 0.000086449 -0.000272440 12 6 0.000244503 -0.001402988 -0.001371235 13 1 -0.000332056 -0.000117846 -0.000001865 14 6 0.000686816 -0.000080768 0.000538439 15 1 -0.000128578 0.000030247 0.000207496 16 1 0.000172559 -0.000112960 -0.000103465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227644 RMS 0.000533941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000862630 RMS 0.000236863 Search for a local minimum. Step number 27 out of a maximum of 98 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 25 26 27 DE= -5.72D-05 DEPred=-2.64D-05 R= 2.17D+00 SS= 1.41D+00 RLast= 2.28D-01 DXNew= 4.1514D+00 6.8386D-01 Trust test= 2.17D+00 RLast= 2.28D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00187 0.00297 0.01130 0.01536 Eigenvalues --- 0.02029 0.02356 0.02472 0.02948 0.03423 Eigenvalues --- 0.04309 0.04747 0.05131 0.05541 0.06723 Eigenvalues --- 0.07756 0.09163 0.09632 0.10131 0.10417 Eigenvalues --- 0.11889 0.13051 0.14090 0.14443 0.16016 Eigenvalues --- 0.17764 0.19568 0.26760 0.29865 0.32058 Eigenvalues --- 0.35579 0.35612 0.35686 0.36167 0.36597 Eigenvalues --- 0.36738 0.36790 0.36797 0.37233 0.39843 Eigenvalues --- 0.61786 0.66458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.29396836D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89429 0.38297 -0.20058 -0.30522 0.22854 Iteration 1 RMS(Cart)= 0.01186833 RMS(Int)= 0.00021907 Iteration 2 RMS(Cart)= 0.00010429 RMS(Int)= 0.00020261 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04765 -0.00003 -0.00008 0.00007 -0.00001 2.04764 R2 2.05340 0.00004 -0.00005 -0.00007 -0.00012 2.05328 R3 2.85331 -0.00025 0.00017 -0.00065 -0.00061 2.85270 R4 2.93445 0.00037 0.00165 -0.00029 0.00119 2.93564 R5 2.03589 -0.00008 -0.00014 -0.00017 -0.00031 2.03558 R6 2.48849 -0.00059 0.00057 -0.00147 -0.00104 2.48744 R7 2.03063 -0.00013 0.00003 -0.00024 -0.00021 2.03042 R8 2.02859 0.00003 0.00009 0.00001 0.00009 2.02868 R9 9.11957 -0.00001 0.05199 -0.01551 0.03665 9.15622 R10 2.03121 0.00021 -0.00025 0.00035 0.00010 2.03131 R11 2.02858 -0.00028 0.00015 -0.00023 -0.00009 2.02849 R12 2.48781 -0.00021 0.00089 -0.00123 -0.00046 2.48736 R13 2.03132 0.00024 -0.00049 0.00081 0.00032 2.03164 R14 2.85064 -0.00029 0.00023 -0.00031 -0.00009 2.85055 R15 2.04909 0.00007 -0.00019 0.00018 -0.00001 2.04908 R16 2.05434 0.00003 0.00030 -0.00013 0.00017 2.05451 A1 1.88317 0.00007 0.00090 -0.00108 -0.00013 1.88305 A2 1.92688 -0.00015 -0.00129 0.00060 -0.00081 1.92607 A3 1.90798 -0.00013 -0.00081 0.00015 -0.00083 1.90715 A4 1.90589 -0.00024 -0.00102 -0.00094 -0.00206 1.90383 A5 1.89233 0.00008 -0.00059 0.00088 0.00024 1.89258 A6 1.94618 0.00036 0.00276 0.00034 0.00349 1.94967 A7 2.01108 -0.00003 0.00015 0.00082 0.00117 2.01225 A8 2.18347 0.00017 0.00067 -0.00108 -0.00079 2.18268 A9 2.08859 -0.00014 -0.00085 0.00028 -0.00037 2.08822 A10 2.12830 -0.00026 0.00026 -0.00235 -0.00229 2.12601 A11 2.12459 0.00015 0.00036 0.00126 0.00149 2.12607 A12 1.06186 -0.00008 -0.00718 0.00381 -0.00329 1.05857 A13 2.03029 0.00011 -0.00062 0.00109 0.00080 2.03110 A14 1.37871 -0.00024 0.00627 -0.00866 -0.00212 1.37658 A15 2.35516 0.00030 0.00090 0.00557 0.00662 2.36179 A16 2.21971 0.00071 0.01227 0.00192 0.01367 2.23338 A17 1.91730 -0.00057 -0.00006 -0.00349 -0.00350 1.91379 A18 0.46589 -0.00006 -0.01729 0.00169 -0.01515 0.45074 A19 2.03135 -0.00015 -0.00318 0.00032 -0.00300 2.02835 A20 2.11746 0.00086 0.00736 0.00222 0.01018 2.12764 A21 2.13437 -0.00071 -0.00418 -0.00254 -0.00717 2.12720 A22 2.09099 0.00030 0.00127 0.00035 0.00188 2.09287 A23 2.17679 -0.00029 -0.00186 -0.00106 -0.00338 2.17341 A24 2.01536 -0.00001 0.00053 0.00069 0.00148 2.01684 A25 1.95094 -0.00018 0.00307 -0.00245 0.00069 1.95163 A26 1.91090 0.00003 -0.00098 -0.00106 -0.00218 1.90873 A27 1.89415 0.00007 0.00020 0.00093 0.00123 1.89538 A28 1.91513 0.00018 -0.00200 0.00222 0.00019 1.91532 A29 1.91535 -0.00012 -0.00182 0.00149 -0.00035 1.91500 A30 1.87573 0.00003 0.00149 -0.00110 0.00041 1.87614 D1 3.07486 -0.00003 0.00277 -0.00704 -0.00438 3.07047 D2 -0.07712 -0.00005 0.00299 -0.00528 -0.00232 -0.07945 D3 1.00715 0.00011 0.00303 -0.00550 -0.00249 1.00466 D4 -2.14484 0.00010 0.00326 -0.00374 -0.00043 -2.14527 D5 -1.08369 -0.00006 0.00269 -0.00620 -0.00363 -1.08732 D6 2.04752 -0.00007 0.00292 -0.00444 -0.00157 2.04595 D7 0.94904 0.00009 -0.00535 -0.00129 -0.00668 0.94236 D8 -1.17683 -0.00004 -0.00418 -0.00174 -0.00588 -1.18271 D9 3.06379 -0.00013 -0.00555 -0.00036 -0.00585 3.05794 D10 2.99786 0.00016 -0.00507 -0.00200 -0.00716 2.99070 D11 0.87199 0.00002 -0.00390 -0.00245 -0.00636 0.86563 D12 -1.17058 -0.00007 -0.00526 -0.00107 -0.00633 -1.17691 D13 -1.18650 0.00014 -0.00498 -0.00238 -0.00741 -1.19391 D14 2.97081 0.00000 -0.00381 -0.00282 -0.00660 2.96421 D15 0.92825 -0.00009 -0.00518 -0.00144 -0.00658 0.92167 D16 0.01246 -0.00004 0.00028 -0.00245 -0.00216 0.01031 D17 -3.12980 -0.00013 -0.00062 -0.00313 -0.00378 -3.13357 D18 -0.90793 0.00016 -0.00140 0.00460 0.00267 -0.90527 D19 -3.13994 -0.00005 0.00049 -0.00062 -0.00001 -3.13995 D20 0.00098 -0.00014 -0.00041 -0.00129 -0.00162 -0.00064 D21 2.22284 0.00015 -0.00119 0.00644 0.00482 2.22766 D22 0.95418 0.00019 -0.01914 -0.00063 -0.01991 0.93427 D23 -2.70918 0.00006 -0.00277 -0.00342 -0.00638 -2.71556 D24 -0.56050 -0.00038 0.00063 -0.00349 -0.00256 -0.56306 D25 -1.42870 0.00024 -0.01864 -0.00273 -0.02166 -1.45036 D26 1.19113 0.00011 -0.00227 -0.00552 -0.00813 1.18300 D27 -2.94338 -0.00033 0.00113 -0.00560 -0.00431 -2.94769 D28 2.82340 0.00025 -0.02544 0.00297 -0.02250 2.80090 D29 -0.83996 0.00012 -0.00907 0.00018 -0.00897 -0.84893 D30 1.30872 -0.00032 -0.00567 0.00010 -0.00515 1.30357 D31 -1.19512 -0.00015 0.01402 0.00139 0.01539 -1.17973 D32 1.93666 -0.00021 0.01358 -0.00106 0.01249 1.94914 D33 -3.13903 -0.00011 0.00027 0.00152 0.00191 -3.13712 D34 -0.00725 -0.00017 -0.00016 -0.00093 -0.00099 -0.00824 D35 0.00468 -0.00005 0.00008 0.00062 0.00094 0.00562 D36 3.13646 -0.00011 -0.00035 -0.00183 -0.00196 3.13450 D37 -2.11728 -0.00023 -0.02427 0.00344 -0.02060 -2.13788 D38 0.00615 -0.00019 -0.02484 0.00200 -0.02277 -0.01661 D39 2.06349 -0.00012 -0.02530 0.00287 -0.02237 2.04112 D40 1.01488 -0.00029 -0.02469 0.00108 -0.02339 0.99149 D41 3.13831 -0.00025 -0.02526 -0.00036 -0.02555 3.11276 D42 -1.08753 -0.00018 -0.02572 0.00051 -0.02515 -1.11269 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.050904 0.001800 NO RMS Displacement 0.011876 0.001200 NO Predicted change in Energy=-2.103136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722746 0.850399 0.539698 2 1 0 -0.722425 0.273697 1.457045 3 1 0 -1.073707 1.851451 0.774878 4 6 0 -1.652832 0.226462 -0.472467 5 1 0 -1.766802 0.775170 -1.392388 6 6 0 -2.299403 -0.908040 -0.306654 7 1 0 -2.212349 -1.482706 0.597020 8 1 0 -2.943939 -1.308344 -1.066128 9 6 0 2.487693 -0.773382 0.429653 10 1 0 3.039886 -0.109110 1.069406 11 1 0 2.901456 -1.754616 0.294615 12 6 0 1.368220 -0.404349 -0.156108 13 1 0 0.839590 -1.096401 -0.786540 14 6 0 0.729717 0.953532 -0.001587 15 1 0 1.322158 1.562254 0.672386 16 1 0 0.706113 1.459453 -0.963612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083563 0.000000 3 H 1.086549 1.754439 0.000000 4 C 1.509582 2.142639 2.128813 0.000000 5 H 2.197424 3.075950 2.517103 1.077184 0.000000 6 C 2.508838 2.644616 3.207309 1.316299 2.072602 7 H 2.768679 2.458549 3.527710 2.092395 3.042082 8 H 3.488917 3.715424 4.107478 2.091654 2.415186 9 C 3.599401 3.529414 4.437623 4.354016 4.880428 10 H 3.919010 3.801551 4.566420 4.950917 5.472352 11 H 4.470012 4.312518 5.388533 5.025398 5.571215 12 C 2.535878 2.726317 3.452300 3.102380 3.570437 13 H 2.826629 3.057897 3.845590 2.839151 3.265442 14 C 1.553472 2.167603 2.159050 2.535133 2.863346 15 H 2.169326 2.540942 2.415431 3.456240 3.797956 16 H 2.161603 3.050626 2.518684 2.706679 2.601424 6 7 8 9 10 6 C 0.000000 7 H 1.074452 0.000000 8 H 1.073532 1.825292 0.000000 9 C 4.845262 4.756211 5.659166 0.000000 10 H 5.571341 5.449393 6.465665 1.074923 0.000000 11 H 5.303504 5.129950 6.018257 1.073432 1.824049 12 C 3.705109 3.814516 4.498895 1.316252 2.093685 13 H 3.181046 3.373100 3.799761 2.073573 3.043120 14 C 3.568485 3.866437 4.443543 2.501734 2.759187 15 H 4.491834 4.665854 5.427922 2.621562 2.429335 16 H 3.881977 4.428238 4.581930 3.178170 3.469876 11 12 13 14 15 11 H 0.000000 12 C 2.092172 0.000000 13 H 2.419387 1.075095 0.000000 14 C 3.483999 1.508444 2.197828 0.000000 15 H 3.693036 2.134491 3.070795 1.084329 0.000000 16 H 4.090587 2.136400 2.565455 1.087200 1.751162 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 -0.662180 0.915892 0.481542 2 1 0 -0.520917 0.484753 1.465550 3 1 0 -1.008679 1.937498 0.611340 4 6 0 -1.700476 0.136762 -0.289000 5 1 0 -1.953796 0.538720 -1.255738 6 6 0 -2.283986 -0.965883 0.130921 7 1 0 -2.058718 -1.396224 1.089309 8 1 0 -3.012294 -1.482895 -0.464676 9 6 0 2.552293 -0.674074 0.173550 10 1 0 3.164994 0.084814 0.625375 11 1 0 2.973858 -1.660310 0.130236 12 6 0 1.353492 -0.409042 -0.300952 13 1 0 0.766229 -1.193744 -0.742761 14 6 0 0.700472 0.950214 -0.263627 15 1 0 1.359332 1.659773 0.224429 16 1 0 0.532297 1.304398 -1.277666 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0739538 1.9186751 1.6520491 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 217.5806857758 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) = -231.692651633 A.U. after 10 cycles Convg = 0.4751D-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 -0.000037794 0.000103836 -0.000442615 2 1 -0.000007426 -0.000037959 -0.000002691 3 1 -0.000067368 0.000064034 0.000040283 4 6 0.000224269 0.000044220 0.000236786 5 1 0.000079781 0.000046714 -0.000024958 6 6 -0.000138437 -0.000276137 -0.000066352 7 1 0.000091507 -0.000036390 -0.000016153 8 1 -0.000119363 0.000074712 0.000131173 9 6 0.000125556 0.000209958 0.000344880 10 1 -0.000004939 -0.000065530 -0.000007536 11 1 -0.000131547 -0.000055625 -0.000117960 12 6 0.000084889 -0.000080194 -0.000287637 13 1 -0.000070347 0.000028032 -0.000021286 14 6 -0.000065026 0.000035370 0.000222206 15 1 0.000040880 -0.000022569 0.000036641 16 1 -0.000004635 -0.000032471 -0.000024780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442615 RMS 0.000134187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266803 RMS 0.000067253 Search for a local minimum. Step number 28 out of a maximum of 98 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 25 26 27 28 DE= -2.27D-05 DEPred=-2.10D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 8.85D-02 DXNew= 4.1514D+00 2.6537D-01 Trust test= 1.08D+00 RLast= 8.85D-02 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00202 0.00292 0.01100 0.01524 Eigenvalues --- 0.01969 0.02315 0.02496 0.02864 0.03433 Eigenvalues --- 0.04195 0.04448 0.05140 0.05541 0.06703 Eigenvalues --- 0.07776 0.09182 0.09559 0.10051 0.10423 Eigenvalues --- 0.11820 0.11910 0.14064 0.14640 0.16048 Eigenvalues --- 0.17204 0.19513 0.27053 0.29923 0.31900 Eigenvalues --- 0.35579 0.35623 0.35719 0.36175 0.36592 Eigenvalues --- 0.36749 0.36776 0.36792 0.37314 0.39725 Eigenvalues --- 0.61900 0.66562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.27806782D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12083 0.04191 -0.37292 0.20726 0.00292 Iteration 1 RMS(Cart)= 0.00796099 RMS(Int)= 0.00007427 Iteration 2 RMS(Cart)= 0.00004678 RMS(Int)= 0.00006557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006557 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04764 0.00002 -0.00011 0.00010 -0.00001 2.04762 R2 2.05328 0.00009 -0.00011 0.00033 0.00022 2.05350 R3 2.85270 -0.00023 0.00053 -0.00079 -0.00014 2.85256 R4 2.93564 -0.00007 0.00034 -0.00043 -0.00010 2.93554 R5 2.03558 0.00004 -0.00014 0.00004 -0.00010 2.03548 R6 2.48744 0.00027 -0.00010 0.00041 0.00035 2.48779 R7 2.03042 0.00001 -0.00003 -0.00002 -0.00006 2.03036 R8 2.02868 -0.00005 0.00001 -0.00006 -0.00005 2.02863 R9 9.15622 0.00000 -0.00896 -0.01046 -0.01947 9.13675 R10 2.03131 -0.00005 0.00003 -0.00031 -0.00028 2.03103 R11 2.02849 0.00001 0.00004 0.00016 0.00020 2.02869 R12 2.48736 0.00006 -0.00037 0.00029 -0.00002 2.48734 R13 2.03164 0.00003 0.00011 -0.00022 -0.00011 2.03152 R14 2.85055 0.00001 -0.00028 0.00029 -0.00003 2.85052 R15 2.04908 0.00003 0.00005 -0.00002 0.00003 2.04911 R16 2.05451 0.00001 -0.00029 0.00023 -0.00006 2.05445 A1 1.88305 0.00002 -0.00030 0.00002 -0.00028 1.88277 A2 1.92607 -0.00011 -0.00051 -0.00139 -0.00185 1.92422 A3 1.90715 -0.00005 -0.00048 -0.00016 -0.00066 1.90648 A4 1.90383 -0.00001 -0.00007 0.00028 0.00016 1.90399 A5 1.89258 0.00001 0.00021 0.00068 0.00092 1.89349 A6 1.94967 0.00014 0.00111 0.00058 0.00170 1.95137 A7 2.01225 -0.00012 0.00082 -0.00049 0.00028 2.01253 A8 2.18268 0.00010 -0.00062 0.00049 -0.00003 2.18265 A9 2.08822 0.00003 -0.00019 0.00000 -0.00023 2.08799 A10 2.12601 -0.00002 -0.00074 -0.00006 -0.00085 2.12516 A11 2.12607 0.00002 0.00042 0.00026 0.00073 2.12681 A12 1.05857 -0.00003 0.00031 0.00163 0.00201 1.06058 A13 2.03110 0.00000 0.00032 -0.00020 0.00011 2.03121 A14 1.37658 -0.00006 -0.00221 -0.00144 -0.00360 1.37298 A15 2.36179 0.00014 0.00216 0.00123 0.00338 2.36517 A16 2.23338 0.00005 -0.00299 -0.00082 -0.00377 2.22961 A17 1.91379 -0.00016 -0.00093 -0.00121 -0.00224 1.91155 A18 0.45074 0.00010 0.00756 0.00356 0.01113 0.46186 A19 2.02835 0.00009 -0.00010 0.00062 0.00056 2.02891 A20 2.12764 0.00003 -0.00024 0.00028 -0.00015 2.12749 A21 2.12720 -0.00012 0.00034 -0.00090 -0.00042 2.12678 A22 2.09287 0.00007 -0.00115 0.00031 -0.00091 2.09196 A23 2.17341 0.00000 0.00116 0.00022 0.00153 2.17494 A24 2.01684 -0.00007 -0.00002 -0.00053 -0.00064 2.01620 A25 1.95163 -0.00005 -0.00134 0.00078 -0.00067 1.95096 A26 1.90873 0.00003 0.00030 -0.00044 -0.00004 1.90869 A27 1.89538 0.00003 0.00021 0.00067 0.00083 1.89621 A28 1.91532 0.00003 0.00087 -0.00056 0.00030 1.91562 A29 1.91500 -0.00004 0.00021 -0.00104 -0.00075 1.91425 A30 1.87614 0.00001 -0.00021 0.00060 0.00037 1.87651 D1 3.07047 -0.00001 0.00195 -0.00201 -0.00011 3.07037 D2 -0.07945 0.00000 0.00340 -0.00133 0.00206 -0.07739 D3 1.00466 0.00004 0.00266 -0.00138 0.00123 1.00589 D4 -2.14527 0.00005 0.00411 -0.00070 0.00340 -2.14186 D5 -1.08732 -0.00005 0.00174 -0.00278 -0.00108 -1.08840 D6 2.04595 -0.00004 0.00320 -0.00210 0.00108 2.04703 D7 0.94236 0.00004 0.00114 0.00427 0.00538 0.94774 D8 -1.18271 0.00002 0.00072 0.00477 0.00548 -1.17723 D9 3.05794 -0.00003 0.00069 0.00392 0.00458 3.06252 D10 2.99070 0.00003 0.00063 0.00459 0.00519 2.99589 D11 0.86563 0.00001 0.00021 0.00509 0.00529 0.87092 D12 -1.17691 -0.00003 0.00018 0.00424 0.00440 -1.17251 D13 -1.19391 0.00011 0.00137 0.00575 0.00705 -1.18686 D14 2.96421 0.00009 0.00095 0.00625 0.00715 2.97136 D15 0.92167 0.00005 0.00092 0.00540 0.00625 0.92792 D16 0.01031 -0.00006 -0.00144 -0.00135 -0.00280 0.00751 D17 -3.13357 -0.00011 -0.00184 -0.00297 -0.00483 -3.13840 D18 -0.90527 0.00004 0.00091 -0.00099 -0.00024 -0.90551 D19 -3.13995 -0.00005 0.00009 -0.00064 -0.00055 -3.14050 D20 -0.00064 -0.00010 -0.00032 -0.00227 -0.00257 -0.00321 D21 2.22766 0.00005 0.00243 -0.00028 0.00201 2.22968 D22 0.93427 0.00008 0.01204 0.00753 0.01968 0.95395 D23 -2.71556 0.00005 0.00354 0.00460 0.00817 -2.70738 D24 -0.56306 0.00001 0.00034 0.00175 0.00201 -0.56105 D25 -1.45036 0.00003 0.01134 0.00757 0.01899 -1.43137 D26 1.18300 0.00000 0.00284 0.00464 0.00749 1.19049 D27 -2.94769 -0.00004 -0.00036 0.00180 0.00132 -2.94637 D28 2.80090 0.00004 0.01252 0.00900 0.02160 2.82250 D29 -0.84893 0.00001 0.00402 0.00607 0.01010 -0.83883 D30 1.30357 -0.00002 0.00082 0.00323 0.00393 1.30750 D31 -1.17973 0.00001 -0.00698 -0.00276 -0.00978 -1.18951 D32 1.94914 -0.00002 -0.00870 -0.00268 -0.01140 1.93775 D33 -3.13712 -0.00003 -0.00001 0.00029 0.00015 -3.13696 D34 -0.00824 -0.00006 -0.00174 0.00037 -0.00147 -0.00971 D35 0.00562 0.00002 0.00014 0.00153 0.00166 0.00728 D36 3.13450 -0.00001 -0.00159 0.00161 0.00004 3.13454 D37 -2.13788 0.00001 0.01024 0.00233 0.01246 -2.12542 D38 -0.01661 0.00003 0.01033 0.00191 0.01217 -0.00445 D39 2.04112 0.00004 0.01071 0.00169 0.01235 2.05347 D40 0.99149 -0.00002 0.00858 0.00241 0.01090 1.00239 D41 3.11276 0.00000 0.00867 0.00199 0.01060 3.12337 D42 -1.11269 0.00001 0.00906 0.00177 0.01079 -1.10190 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.032880 0.001800 NO RMS Displacement 0.007962 0.001200 NO Predicted change in Energy=-4.041081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721443 0.852472 0.537227 2 1 0 -0.719918 0.276677 1.455134 3 1 0 -1.075562 1.852737 0.771550 4 6 0 -1.650821 0.223627 -0.472438 5 1 0 -1.767499 0.769645 -1.393556 6 6 0 -2.295904 -0.911295 -0.302308 7 1 0 -2.205341 -1.483149 0.602768 8 1 0 -2.943585 -1.313676 -1.057962 9 6 0 2.481049 -0.777416 0.432286 10 1 0 3.028441 -0.120582 1.083494 11 1 0 2.893263 -1.758671 0.291928 12 6 0 1.369247 -0.399410 -0.162273 13 1 0 0.845669 -1.084854 -0.803940 14 6 0 0.731183 0.958109 -0.002993 15 1 0 1.323170 1.564240 0.673731 16 1 0 0.708683 1.467014 -0.963430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083556 0.000000 3 H 1.086663 1.754347 0.000000 4 C 1.509508 2.141244 2.128950 0.000000 5 H 2.197503 3.074976 2.517846 1.077129 0.000000 6 C 2.508908 2.642652 3.206599 1.316482 2.072581 7 H 2.767919 2.455605 3.526049 2.092044 3.041726 8 H 3.489232 3.713431 4.106433 2.092219 2.415787 9 C 3.594928 3.521863 4.436473 4.346603 4.876192 10 H 3.912400 3.787628 4.564443 4.943166 5.470769 11 H 4.465909 4.307060 5.387381 5.016219 5.563806 12 C 2.535251 2.727216 3.452721 3.099223 3.566780 13 H 2.829806 3.067286 3.847433 2.838041 3.258137 14 C 1.553422 2.167066 2.159769 2.536490 2.865762 15 H 2.169261 2.538231 2.417999 3.457683 3.802275 16 H 2.162151 3.050779 2.518426 2.711889 2.608219 6 7 8 9 10 6 C 0.000000 7 H 1.074421 0.000000 8 H 1.073506 1.825308 0.000000 9 C 4.834959 4.742296 5.651112 0.000000 10 H 5.558266 5.429563 6.455572 1.074775 0.000000 11 H 5.291371 5.115495 6.007413 1.073537 1.824332 12 C 3.703372 3.812801 4.498740 1.316242 2.093467 13 H 3.186101 3.383212 3.804647 2.072978 3.042486 14 C 3.570366 3.866505 4.447234 2.502708 2.760693 15 H 4.492063 4.662833 5.430135 2.623420 2.431970 16 H 3.888570 4.432603 4.591322 3.182259 3.477303 11 12 13 14 15 11 H 0.000000 12 C 2.092012 0.000000 13 H 2.418180 1.075036 0.000000 14 C 3.484604 1.508428 2.197344 0.000000 15 H 3.694956 2.134701 3.070704 1.084343 0.000000 16 H 4.093086 2.135822 2.560514 1.087166 1.751384 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 -0.661267 0.916431 0.481357 2 1 0 -0.519372 0.483422 1.464446 3 1 0 -1.010537 1.936898 0.613624 4 6 0 -1.698448 0.135527 -0.288745 5 1 0 -1.953941 0.537488 -1.254849 6 6 0 -2.280603 -0.967779 0.131894 7 1 0 -2.052355 -1.397927 1.089629 8 1 0 -3.011465 -1.484256 -0.460986 9 6 0 2.545548 -0.679593 0.177131 10 1 0 3.155442 0.072008 0.644322 11 1 0 2.964398 -1.666736 0.126189 12 6 0 1.353217 -0.404984 -0.308081 13 1 0 0.769048 -1.183225 -0.765017 14 6 0 0.701933 0.954835 -0.262505 15 1 0 1.360941 1.660523 0.230966 16 1 0 0.535560 1.315176 -1.274633 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0401907 1.9238431 1.6551680 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 217.6083880973 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) = -231.692658083 A.U. after 9 cycles Convg = 0.7983D-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 -0.000051783 -0.000127132 -0.000217994 2 1 0.000077443 0.000022225 0.000081960 3 1 0.000001405 0.000014048 -0.000053925 4 6 -0.000010494 0.000009301 0.000012181 5 1 0.000053823 0.000096375 -0.000066275 6 6 -0.000027551 0.000033365 0.000114281 7 1 0.000027591 -0.000086383 0.000003755 8 1 0.000032778 0.000037468 0.000028807 9 6 0.000132339 0.000313054 0.000184535 10 1 0.000078639 -0.000035404 0.000082350 11 1 -0.000159426 0.000020353 -0.000029884 12 6 -0.000032060 -0.000283726 -0.000281428 13 1 -0.000100217 0.000000973 -0.000064317 14 6 0.000031452 -0.000039411 0.000171585 15 1 0.000006512 -0.000011009 0.000035229 16 1 -0.000060450 0.000035901 -0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313054 RMS 0.000105063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000133155 RMS 0.000050438 Search for a local minimum. Step number 29 out of a maximum of 98 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 25 26 27 28 29 DE= -6.45D-06 DEPred=-4.04D-06 R= 1.60D+00 SS= 1.41D+00 RLast= 5.84D-02 DXNew= 4.1514D+00 1.7534D-01 Trust test= 1.60D+00 RLast= 5.84D-02 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00163 0.00294 0.01149 0.01443 Eigenvalues --- 0.01968 0.02325 0.02485 0.02791 0.03412 Eigenvalues --- 0.04224 0.04469 0.05147 0.05485 0.06711 Eigenvalues --- 0.07784 0.09218 0.09465 0.10072 0.10474 Eigenvalues --- 0.11135 0.11962 0.14345 0.14569 0.16049 Eigenvalues --- 0.16511 0.20323 0.27143 0.29934 0.31870 Eigenvalues --- 0.35580 0.35622 0.35699 0.36166 0.36639 Eigenvalues --- 0.36735 0.36787 0.36794 0.37343 0.40387 Eigenvalues --- 0.62112 0.66360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-6.10481520D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24377 -0.13486 -0.07558 -0.13607 0.10274 Iteration 1 RMS(Cart)= 0.00474534 RMS(Int)= 0.00003021 Iteration 2 RMS(Cart)= 0.00001765 RMS(Int)= 0.00002695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002695 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04762 0.00006 -0.00002 0.00013 0.00011 2.04773 R2 2.05350 0.00000 0.00005 0.00003 0.00007 2.05357 R3 2.85256 -0.00009 -0.00002 -0.00024 -0.00022 2.85233 R4 2.93554 -0.00010 0.00002 -0.00031 -0.00029 2.93525 R5 2.03548 0.00010 -0.00006 0.00022 0.00016 2.03564 R6 2.48779 0.00005 -0.00008 0.00000 -0.00008 2.48771 R7 2.03036 0.00005 -0.00005 0.00011 0.00006 2.03042 R8 2.02863 -0.00005 -0.00001 -0.00007 -0.00008 2.02855 R9 9.13675 -0.00005 -0.00168 -0.00938 -0.01108 9.12567 R10 2.03103 0.00007 -0.00002 0.00000 -0.00002 2.03101 R11 2.02869 -0.00008 0.00002 -0.00004 -0.00002 2.02867 R12 2.48734 0.00011 -0.00021 0.00014 -0.00004 2.48730 R13 2.03152 0.00009 0.00010 -0.00004 0.00006 2.03158 R14 2.85052 -0.00004 -0.00008 -0.00006 -0.00014 2.85038 R15 2.04911 0.00002 0.00005 0.00001 0.00006 2.04917 R16 2.05445 0.00002 -0.00009 0.00004 -0.00004 2.05440 A1 1.88277 0.00002 -0.00022 -0.00011 -0.00033 1.88244 A2 1.92422 0.00005 -0.00070 0.00112 0.00043 1.92465 A3 1.90648 -0.00006 -0.00035 -0.00021 -0.00058 1.90591 A4 1.90399 -0.00002 -0.00015 -0.00030 -0.00048 1.90351 A5 1.89349 -0.00003 0.00029 -0.00033 -0.00004 1.89346 A6 1.95137 0.00003 0.00111 -0.00019 0.00094 1.95231 A7 2.01253 -0.00006 0.00033 -0.00039 -0.00008 2.01245 A8 2.18265 -0.00004 -0.00023 0.00008 -0.00011 2.18254 A9 2.08799 0.00010 -0.00009 0.00031 0.00020 2.08819 A10 2.12516 0.00002 -0.00049 0.00023 -0.00030 2.12486 A11 2.12681 -0.00001 0.00029 -0.00011 0.00025 2.12706 A12 1.06058 0.00000 -0.00135 0.00164 0.00033 1.06092 A13 2.03121 -0.00001 0.00019 -0.00012 0.00004 2.03126 A14 1.37298 -0.00002 0.00024 -0.00203 -0.00177 1.37121 A15 2.36517 0.00002 0.00138 0.00052 0.00191 2.36708 A16 2.22961 0.00006 -0.00181 -0.00034 -0.00220 2.22740 A17 1.91155 -0.00010 -0.00059 -0.00167 -0.00229 1.90926 A18 0.46186 -0.00002 0.00433 0.00230 0.00665 0.46852 A19 2.02891 0.00003 0.00000 0.00034 0.00033 2.02924 A20 2.12749 0.00010 0.00059 0.00033 0.00090 2.12839 A21 2.12678 -0.00013 -0.00059 -0.00067 -0.00123 2.12555 A22 2.09196 0.00012 -0.00023 0.00035 0.00012 2.09209 A23 2.17494 -0.00007 0.00023 -0.00040 -0.00018 2.17476 A24 2.01620 -0.00005 -0.00001 0.00004 0.00003 2.01624 A25 1.95096 -0.00003 -0.00048 -0.00060 -0.00110 1.94986 A26 1.90869 0.00003 -0.00008 0.00018 0.00013 1.90881 A27 1.89621 -0.00007 0.00030 -0.00014 0.00014 1.89636 A28 1.91562 0.00002 0.00046 0.00000 0.00044 1.91606 A29 1.91425 0.00004 -0.00020 0.00062 0.00045 1.91470 A30 1.87651 0.00001 0.00002 -0.00004 -0.00002 1.87649 D1 3.07037 0.00003 0.00305 -0.00238 0.00065 3.07101 D2 -0.07739 0.00002 0.00436 -0.00222 0.00213 -0.07525 D3 1.00589 -0.00001 0.00383 -0.00272 0.00108 1.00697 D4 -2.14186 -0.00002 0.00514 -0.00256 0.00257 -2.13930 D5 -1.08840 0.00002 0.00287 -0.00199 0.00085 -1.08755 D6 2.04703 0.00001 0.00419 -0.00183 0.00234 2.04937 D7 0.94774 0.00006 0.00180 0.00230 0.00407 0.95181 D8 -1.17723 0.00004 0.00159 0.00257 0.00416 -1.17307 D9 3.06252 0.00004 0.00144 0.00260 0.00403 3.06655 D10 2.99589 0.00003 0.00151 0.00186 0.00334 2.99923 D11 0.87092 0.00001 0.00130 0.00213 0.00342 0.87435 D12 -1.17251 0.00002 0.00115 0.00216 0.00330 -1.16921 D13 -1.18686 0.00001 0.00219 0.00116 0.00330 -1.18356 D14 2.97136 -0.00001 0.00198 0.00143 0.00338 2.97474 D15 0.92792 -0.00001 0.00183 0.00145 0.00326 0.93118 D16 0.00751 -0.00002 -0.00157 -0.00071 -0.00229 0.00521 D17 -3.13840 0.00001 -0.00220 -0.00027 -0.00245 -3.14085 D18 -0.90551 0.00004 -0.00098 0.00096 -0.00010 -0.90561 D19 -3.14050 -0.00003 -0.00020 -0.00054 -0.00075 -3.14124 D20 -0.00321 0.00000 -0.00083 -0.00010 -0.00091 -0.00412 D21 2.22968 0.00003 0.00039 0.00113 0.00144 2.23112 D22 0.95395 0.00005 0.00952 0.00244 0.01203 0.96598 D23 -2.70738 0.00003 0.00443 -0.00108 0.00339 -2.70399 D24 -0.56105 -0.00004 0.00067 -0.00109 -0.00040 -0.56145 D25 -1.43137 0.00001 0.00944 0.00148 0.01094 -1.42043 D26 1.19049 -0.00001 0.00434 -0.00205 0.00230 1.19279 D27 -2.94637 -0.00009 0.00059 -0.00206 -0.00149 -2.94786 D28 2.82250 0.00003 0.00858 0.00360 0.01218 2.83468 D29 -0.83883 0.00001 0.00348 0.00008 0.00353 -0.83530 D30 1.30750 -0.00007 -0.00028 0.00007 -0.00025 1.30725 D31 -1.18951 -0.00004 -0.00529 -0.00152 -0.00681 -1.19632 D32 1.93775 -0.00005 -0.00653 -0.00211 -0.00864 1.92911 D33 -3.13696 0.00001 0.00044 0.00016 0.00054 -3.13642 D34 -0.00971 0.00000 -0.00081 -0.00042 -0.00128 -0.01099 D35 0.00728 -0.00003 0.00066 -0.00105 -0.00039 0.00689 D36 3.13454 -0.00005 -0.00059 -0.00163 -0.00222 3.13232 D37 -2.12542 -0.00005 0.00512 0.00316 0.00825 -2.11717 D38 -0.00445 -0.00002 0.00502 0.00299 0.00798 0.00353 D39 2.05347 0.00003 0.00519 0.00331 0.00849 2.06196 D40 1.00239 -0.00006 0.00393 0.00260 0.00650 1.00889 D41 3.12337 -0.00003 0.00383 0.00243 0.00623 3.12960 D42 -1.10190 0.00002 0.00400 0.00275 0.00673 -1.09517 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.020232 0.001800 NO RMS Displacement 0.004746 0.001200 NO Predicted change in Energy=-1.780630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720107 0.852601 0.535979 2 1 0 -0.716721 0.277852 1.454601 3 1 0 -1.076150 1.852354 0.769749 4 6 0 -1.649297 0.221613 -0.472346 5 1 0 -1.766962 0.766472 -1.394123 6 6 0 -2.294294 -0.912931 -0.299705 7 1 0 -2.201912 -1.483589 0.605978 8 1 0 -2.943670 -1.316128 -1.053407 9 6 0 2.476874 -0.778932 0.433878 10 1 0 3.021410 -0.126601 1.091955 11 1 0 2.887069 -1.760771 0.291803 12 6 0 1.369824 -0.396501 -0.166641 13 1 0 0.849261 -1.078318 -0.814646 14 6 0 0.732157 0.960758 -0.004279 15 1 0 1.323985 1.565548 0.673832 16 1 0 0.709165 1.472044 -0.963412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083612 0.000000 3 H 1.086701 1.754214 0.000000 4 C 1.509390 2.141492 2.128524 0.000000 5 H 2.197411 3.075221 2.517678 1.077213 0.000000 6 C 2.508692 2.642781 3.205372 1.316441 2.072733 7 H 2.767387 2.455327 3.524582 2.091861 3.041769 8 H 3.489092 3.713513 4.104973 2.092291 2.416185 9 C 3.590685 3.515355 4.434011 4.341385 4.872371 10 H 3.907288 3.777396 4.561806 4.937995 5.468698 11 H 4.461060 4.300626 5.384255 5.009230 5.557814 12 C 2.534116 2.727059 3.452095 3.096872 3.563516 13 H 2.831175 3.072618 3.847902 2.837214 3.253254 14 C 1.553270 2.166550 2.159637 2.537074 2.866183 15 H 2.169242 2.536187 2.419113 3.458366 3.803802 16 H 2.162106 3.050580 2.517108 2.714235 2.610469 6 7 8 9 10 6 C 0.000000 7 H 1.074452 0.000000 8 H 1.073463 1.825324 0.000000 9 C 4.829094 4.734681 5.646494 0.000000 10 H 5.550833 5.418550 6.449785 1.074764 0.000000 11 H 5.283487 5.106199 6.000401 1.073524 1.824500 12 C 3.702725 3.812612 4.498700 1.316220 2.093954 13 H 3.189742 3.389996 3.807871 2.073058 3.042881 14 C 3.571749 3.867300 4.449335 2.502507 2.761297 15 H 4.492503 4.661952 5.431417 2.623607 2.432991 16 H 3.892221 4.435440 4.596217 3.184982 3.482338 11 12 13 14 15 11 H 0.000000 12 C 2.091276 0.000000 13 H 2.417154 1.075068 0.000000 14 C 3.483968 1.508355 2.197326 0.000000 15 H 3.695074 2.134978 3.070986 1.084374 0.000000 16 H 4.095110 2.136065 2.558536 1.087142 1.751375 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 -0.659862 0.915863 0.481778 2 1 0 -0.516584 0.482092 1.464391 3 1 0 -1.010528 1.935682 0.615650 4 6 0 -1.696867 0.135092 -0.288467 5 1 0 -1.952890 0.537756 -1.254232 6 6 0 -2.279380 -0.967909 0.132346 7 1 0 -2.049800 -1.398691 1.089513 8 1 0 -3.011779 -1.483382 -0.459433 9 6 0 2.541060 -0.682752 0.179218 10 1 0 3.149494 0.064138 0.655749 11 1 0 2.957126 -1.670896 0.125224 12 6 0 1.352804 -0.402983 -0.312934 13 1 0 0.770329 -1.177337 -0.778628 14 6 0 0.703126 0.957332 -0.261991 15 1 0 1.362484 1.660581 0.234550 16 1 0 0.536861 1.322204 -1.272487 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0238070 1.9270192 1.6574458 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 217.6408378257 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) = -231.692660050 A.U. after 9 cycles Convg = 0.5072D-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 -0.000026413 0.000004971 -0.000035932 2 1 0.000020562 -0.000010814 0.000017738 3 1 0.000008481 0.000020421 -0.000049430 4 6 -0.000050832 0.000090587 -0.000052684 5 1 0.000034248 0.000064395 -0.000016600 6 6 -0.000008390 -0.000005795 0.000174937 7 1 -0.000024358 -0.000067028 -0.000004575 8 1 0.000072113 0.000004305 -0.000025583 9 6 0.000083711 0.000096244 0.000108643 10 1 0.000038117 -0.000004723 0.000048202 11 1 -0.000029607 0.000033883 -0.000000538 12 6 0.000014861 -0.000145460 -0.000187672 13 1 -0.000059900 0.000013107 -0.000033141 14 6 -0.000007381 -0.000062227 0.000037973 15 1 -0.000017332 -0.000055289 0.000040389 16 1 -0.000047879 0.000023423 -0.000021726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187672 RMS 0.000060497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000111813 RMS 0.000034982 Search for a local minimum. Step number 30 out of a maximum of 98 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 25 26 27 28 29 30 DE= -1.97D-06 DEPred=-1.78D-06 R= 1.10D+00 SS= 1.41D+00 RLast= 3.53D-02 DXNew= 4.1514D+00 1.0579D-01 Trust test= 1.10D+00 RLast= 3.53D-02 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00157 0.00298 0.01122 0.01420 Eigenvalues --- 0.02016 0.02320 0.02463 0.02864 0.03450 Eigenvalues --- 0.04128 0.04576 0.05162 0.05496 0.06958 Eigenvalues --- 0.07722 0.09214 0.09345 0.10060 0.10310 Eigenvalues --- 0.11286 0.11988 0.14171 0.14564 0.16025 Eigenvalues --- 0.16509 0.20831 0.26842 0.29992 0.31880 Eigenvalues --- 0.35582 0.35617 0.35715 0.36203 0.36630 Eigenvalues --- 0.36740 0.36789 0.36814 0.37331 0.39448 Eigenvalues --- 0.62073 0.65916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.31930758D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16580 -0.09052 -0.09771 -0.00630 0.02872 Iteration 1 RMS(Cart)= 0.00192119 RMS(Int)= 0.00000999 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000975 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04773 0.00002 0.00004 0.00000 0.00004 2.04777 R2 2.05357 0.00001 0.00007 -0.00002 0.00005 2.05362 R3 2.85233 -0.00006 -0.00017 -0.00017 -0.00034 2.85199 R4 2.93525 -0.00005 -0.00020 0.00003 -0.00017 2.93509 R5 2.03564 0.00004 0.00006 0.00002 0.00008 2.03572 R6 2.48771 0.00008 0.00000 0.00002 0.00002 2.48773 R7 2.03042 0.00003 0.00000 0.00002 0.00002 2.03044 R8 2.02855 -0.00003 -0.00002 -0.00001 -0.00003 2.02852 R9 9.12567 0.00000 -0.00069 -0.00445 -0.00513 9.12053 R10 2.03101 0.00005 -0.00001 0.00003 0.00002 2.03103 R11 2.02867 -0.00004 -0.00002 -0.00003 -0.00005 2.02862 R12 2.48730 0.00011 0.00000 0.00001 0.00001 2.48731 R13 2.03158 0.00004 0.00003 -0.00001 0.00002 2.03160 R14 2.85038 -0.00001 0.00002 0.00006 0.00009 2.85046 R15 2.04917 -0.00002 0.00002 -0.00004 -0.00002 2.04915 R16 2.05440 0.00003 0.00002 0.00003 0.00006 2.05446 A1 1.88244 0.00001 -0.00007 0.00019 0.00012 1.88255 A2 1.92465 0.00002 -0.00003 -0.00005 -0.00008 1.92457 A3 1.90591 -0.00001 -0.00007 -0.00005 -0.00012 1.90578 A4 1.90351 0.00001 -0.00006 0.00000 -0.00006 1.90345 A5 1.89346 0.00001 0.00003 -0.00013 -0.00010 1.89336 A6 1.95231 -0.00004 0.00019 0.00005 0.00025 1.95256 A7 2.01245 -0.00003 -0.00014 0.00001 -0.00013 2.01232 A8 2.18254 -0.00007 0.00007 -0.00021 -0.00015 2.18239 A9 2.08819 0.00010 0.00007 0.00020 0.00027 2.08846 A10 2.12486 0.00006 0.00006 0.00025 0.00030 2.12516 A11 2.12706 -0.00004 -0.00004 -0.00025 -0.00026 2.12680 A12 1.06092 0.00004 -0.00087 0.00144 0.00058 1.06150 A13 2.03126 -0.00001 -0.00002 0.00000 -0.00004 2.03121 A14 1.37121 0.00002 0.00093 -0.00118 -0.00026 1.37096 A15 2.36708 -0.00006 -0.00009 -0.00026 -0.00034 2.36674 A16 2.22740 0.00001 -0.00107 -0.00024 -0.00133 2.22607 A17 1.90926 0.00000 -0.00010 -0.00026 -0.00035 1.90890 A18 0.46852 -0.00003 0.00152 0.00078 0.00232 0.47084 A19 2.02924 -0.00001 0.00020 0.00008 0.00027 2.02952 A20 2.12839 0.00004 0.00005 0.00007 0.00014 2.12853 A21 2.12555 -0.00003 -0.00025 -0.00014 -0.00041 2.12514 A22 2.09209 0.00007 0.00019 0.00008 0.00029 2.09237 A23 2.17476 -0.00003 -0.00017 -0.00010 -0.00030 2.17446 A24 2.01624 -0.00005 -0.00002 0.00002 0.00001 2.01625 A25 1.94986 0.00005 -0.00007 0.00041 0.00035 1.95021 A26 1.90881 -0.00002 0.00000 -0.00033 -0.00034 1.90847 A27 1.89636 -0.00006 0.00002 -0.00012 -0.00010 1.89626 A28 1.91606 -0.00003 0.00006 -0.00017 -0.00012 1.91594 A29 1.91470 0.00001 -0.00004 0.00004 0.00001 1.91471 A30 1.87649 0.00004 0.00002 0.00017 0.00019 1.87668 D1 3.07101 0.00002 0.00170 -0.00188 -0.00018 3.07084 D2 -0.07525 -0.00001 0.00206 -0.00221 -0.00016 -0.07541 D3 1.00697 -0.00002 0.00184 -0.00208 -0.00024 1.00674 D4 -2.13930 -0.00004 0.00220 -0.00241 -0.00022 -2.13951 D5 -1.08755 -0.00001 0.00172 -0.00194 -0.00022 -1.08777 D6 2.04937 -0.00003 0.00208 -0.00227 -0.00020 2.04917 D7 0.95181 -0.00001 0.00139 0.00091 0.00230 0.95411 D8 -1.17307 0.00001 0.00136 0.00109 0.00245 -1.17062 D9 3.06655 0.00001 0.00132 0.00114 0.00247 3.06902 D10 2.99923 0.00001 0.00129 0.00103 0.00231 3.00155 D11 0.87435 0.00002 0.00125 0.00121 0.00246 0.87681 D12 -1.16921 0.00002 0.00121 0.00126 0.00248 -1.16674 D13 -1.18356 0.00000 0.00136 0.00097 0.00232 -1.18123 D14 2.97474 0.00001 0.00132 0.00115 0.00247 2.97721 D15 0.93118 0.00001 0.00128 0.00120 0.00249 0.93367 D16 0.00521 0.00001 -0.00060 0.00025 -0.00035 0.00486 D17 -3.14085 0.00005 -0.00066 0.00053 -0.00012 -3.14097 D18 -0.90561 0.00000 -0.00104 0.00078 -0.00026 -0.90587 D19 -3.14124 -0.00001 -0.00023 -0.00009 -0.00033 -3.14157 D20 -0.00412 0.00002 -0.00029 0.00019 -0.00010 -0.00422 D21 2.23112 -0.00002 -0.00067 0.00043 -0.00024 2.23088 D22 0.96598 0.00003 0.00393 0.00085 0.00479 0.97077 D23 -2.70399 0.00003 0.00199 0.00000 0.00201 -2.70198 D24 -0.56145 -0.00002 0.00023 -0.00045 -0.00019 -0.56164 D25 -1.42043 0.00000 0.00406 0.00054 0.00459 -1.41583 D26 1.19279 0.00000 0.00212 -0.00030 0.00182 1.19460 D27 -2.94786 -0.00005 0.00036 -0.00076 -0.00038 -2.94824 D28 2.83468 0.00001 0.00320 0.00184 0.00502 2.83969 D29 -0.83530 0.00001 0.00126 0.00099 0.00224 -0.83306 D30 1.30725 -0.00004 -0.00050 0.00054 0.00004 1.30729 D31 -1.19632 -0.00004 -0.00245 -0.00065 -0.00309 -1.19941 D32 1.92911 -0.00006 -0.00273 -0.00074 -0.00347 1.92563 D33 -3.13642 0.00001 0.00025 0.00008 0.00033 -3.13609 D34 -0.01099 -0.00001 -0.00003 -0.00002 -0.00005 -0.01104 D35 0.00689 -0.00001 0.00013 0.00012 0.00026 0.00714 D36 3.13232 -0.00002 -0.00016 0.00003 -0.00013 3.13219 D37 -2.11717 -0.00001 0.00169 0.00083 0.00254 -2.11463 D38 0.00353 -0.00002 0.00169 0.00056 0.00226 0.00579 D39 2.06196 0.00002 0.00173 0.00069 0.00243 2.06438 D40 1.00889 -0.00003 0.00142 0.00074 0.00217 1.01106 D41 3.12960 -0.00003 0.00142 0.00047 0.00189 3.13148 D42 -1.09517 0.00000 0.00146 0.00060 0.00206 -1.09311 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008265 0.001800 NO RMS Displacement 0.001922 0.001200 NO Predicted change in Energy=-4.238740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720008 0.853250 0.535472 2 1 0 -0.716600 0.279364 1.454661 3 1 0 -1.076394 1.853170 0.768116 4 6 0 -1.648799 0.221045 -0.472187 5 1 0 -1.766583 0.765143 -1.394448 6 6 0 -2.293273 -0.913625 -0.298357 7 1 0 -2.200552 -1.483702 0.607673 8 1 0 -2.942507 -1.317613 -1.051730 9 6 0 2.475323 -0.779727 0.434091 10 1 0 3.018420 -0.129035 1.094987 11 1 0 2.885309 -1.761436 0.290709 12 6 0 1.369864 -0.395780 -0.168402 13 1 0 0.850431 -1.075984 -0.819019 14 6 0 0.732319 0.961387 -0.004367 15 1 0 1.324038 1.565020 0.674855 16 1 0 0.709643 1.473990 -0.962837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083634 0.000000 3 H 1.086727 1.754327 0.000000 4 C 1.509209 2.141293 2.128340 0.000000 5 H 2.197197 3.075040 2.517310 1.077257 0.000000 6 C 2.508442 2.642383 3.205201 1.316450 2.072940 7 H 2.767412 2.455179 3.524796 2.092054 3.042059 8 H 3.488748 3.713084 4.104642 2.092133 2.416221 9 C 3.589851 3.514485 4.433781 4.339501 4.870724 10 H 3.905609 3.774457 4.561084 4.935739 5.467458 11 H 4.460359 4.300395 5.384086 5.007033 5.555489 12 C 2.534379 2.728275 3.452393 3.095979 3.562055 13 H 2.832467 3.076065 3.848584 2.837028 3.251097 14 C 1.553182 2.166398 2.159502 2.537062 2.866243 15 H 2.168909 2.534799 2.419463 3.458284 3.804439 16 H 2.161978 3.050507 2.515929 2.715300 2.611598 6 7 8 9 10 6 C 0.000000 7 H 1.074465 0.000000 8 H 1.073445 1.825295 0.000000 9 C 4.826377 4.731757 5.643569 0.000000 10 H 5.547168 5.413896 6.446221 1.074773 0.000000 11 H 5.280483 5.103292 5.996880 1.073499 1.824641 12 C 3.701841 3.812314 4.497399 1.316227 2.094049 13 H 3.190662 3.392666 3.807745 2.073241 3.043076 14 C 3.571597 3.867141 4.449175 2.502356 2.761134 15 H 4.491743 4.660681 5.430845 2.623216 2.432543 16 H 3.893551 4.436629 4.597733 3.185636 3.483502 11 12 13 14 15 11 H 0.000000 12 C 2.091022 0.000000 13 H 2.417038 1.075078 0.000000 14 C 3.483705 1.508400 2.197382 0.000000 15 H 3.694651 2.134928 3.070972 1.084365 0.000000 16 H 4.095471 2.136132 2.557904 1.087171 1.751515 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 -0.659957 0.916281 0.481442 2 1 0 -0.516811 0.483091 1.464355 3 1 0 -1.011135 1.936054 0.614529 4 6 0 -1.696295 0.134698 -0.288522 5 1 0 -1.952280 0.536889 -1.254543 6 6 0 -2.278225 -0.968394 0.132889 7 1 0 -2.048479 -1.398895 1.090156 8 1 0 -3.010303 -1.484378 -0.458808 9 6 0 2.539511 -0.683600 0.180091 10 1 0 3.146858 0.061889 0.660210 11 1 0 2.955192 -1.671792 0.124555 12 6 0 1.352625 -0.402413 -0.314569 13 1 0 0.770959 -1.175369 -0.783607 14 6 0 0.703300 0.958045 -0.261631 15 1 0 1.362640 1.660125 0.236567 16 1 0 0.537606 1.324686 -1.271612 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0163395 1.9284837 1.6583778 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 217.6543693710 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) = -231.692660632 A.U. after 9 cycles Convg = 0.2812D-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 0.000001655 -0.000001447 0.000056587 2 1 0.000015389 0.000004163 0.000012218 3 1 0.000021414 0.000005273 -0.000030239 4 6 -0.000075676 0.000069404 -0.000078787 5 1 0.000004755 0.000022450 0.000000619 6 6 -0.000019676 0.000004728 0.000098928 7 1 -0.000018502 -0.000028553 -0.000003607 8 1 0.000056530 -0.000020563 -0.000030230 9 6 0.000041404 0.000044387 0.000052721 10 1 0.000034522 -0.000013386 0.000028813 11 1 0.000017260 0.000022478 0.000028700 12 6 -0.000038488 -0.000062917 -0.000118060 13 1 -0.000023351 0.000007425 -0.000022284 14 6 0.000010322 -0.000038959 -0.000010453 15 1 -0.000001055 -0.000033775 0.000017291 16 1 -0.000026503 0.000019292 -0.000002217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118060 RMS 0.000039054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000096712 RMS 0.000023138 Search for a local minimum. Step number 31 out of a maximum of 98 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 25 26 27 28 29 30 31 DE= -5.81D-07 DEPred=-4.24D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.49D-02 DXMaxT set to 2.47D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00163 0.00310 0.01134 0.01323 Eigenvalues --- 0.01982 0.02346 0.02373 0.02847 0.03444 Eigenvalues --- 0.04145 0.04658 0.05193 0.05549 0.06456 Eigenvalues --- 0.07531 0.09266 0.09471 0.09965 0.10214 Eigenvalues --- 0.11225 0.12005 0.14215 0.14945 0.16114 Eigenvalues --- 0.16644 0.18438 0.27364 0.31120 0.32435 Eigenvalues --- 0.35586 0.35649 0.35789 0.36208 0.36631 Eigenvalues --- 0.36751 0.36795 0.36821 0.37376 0.38880 Eigenvalues --- 0.61692 0.63367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.12897993D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72550 -0.64332 -0.20780 0.10234 0.02328 Iteration 1 RMS(Cart)= 0.00169778 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04777 0.00001 0.00004 -0.00002 0.00003 2.04780 R2 2.05362 -0.00001 0.00002 -0.00001 0.00001 2.05362 R3 2.85199 0.00003 -0.00023 0.00019 -0.00004 2.85195 R4 2.93509 -0.00001 -0.00016 0.00011 -0.00005 2.93503 R5 2.03572 0.00001 0.00009 -0.00005 0.00005 2.03577 R6 2.48773 0.00005 -0.00001 0.00006 0.00005 2.48778 R7 2.03044 0.00001 0.00003 -0.00003 0.00001 2.03045 R8 2.02852 -0.00001 -0.00003 0.00002 -0.00001 2.02851 R9 9.12053 0.00002 -0.00304 -0.00247 -0.00551 9.11502 R10 2.03103 0.00003 0.00004 0.00001 0.00005 2.03108 R11 2.02862 -0.00002 -0.00006 0.00001 -0.00005 2.02857 R12 2.48731 0.00010 0.00002 0.00010 0.00012 2.48743 R13 2.03160 0.00002 0.00003 0.00002 0.00004 2.03164 R14 2.85046 -0.00002 0.00006 -0.00009 -0.00003 2.85043 R15 2.04915 -0.00001 -0.00001 0.00000 -0.00001 2.04915 R16 2.05446 0.00001 0.00004 -0.00001 0.00003 2.05449 A1 1.88255 0.00000 0.00010 0.00001 0.00011 1.88266 A2 1.92457 0.00002 0.00023 0.00000 0.00023 1.92480 A3 1.90578 0.00000 -0.00003 -0.00006 -0.00009 1.90569 A4 1.90345 0.00002 -0.00006 0.00011 0.00006 1.90351 A5 1.89336 0.00000 -0.00020 -0.00011 -0.00031 1.89305 A6 1.95256 -0.00004 -0.00004 0.00004 -0.00001 1.95255 A7 2.01232 0.00001 -0.00016 0.00007 -0.00009 2.01223 A8 2.18239 -0.00006 -0.00009 -0.00005 -0.00015 2.18224 A9 2.08846 0.00005 0.00025 -0.00002 0.00023 2.08870 A10 2.12516 0.00003 0.00036 -0.00010 0.00025 2.12541 A11 2.12680 -0.00002 -0.00030 0.00007 -0.00022 2.12658 A12 1.06150 0.00003 0.00027 0.00087 0.00114 1.06264 A13 2.03121 0.00000 -0.00006 0.00003 -0.00003 2.03119 A14 1.37096 0.00001 0.00017 -0.00117 -0.00101 1.36995 A15 2.36674 -0.00005 -0.00067 0.00022 -0.00045 2.36629 A16 2.22607 0.00001 -0.00099 -0.00035 -0.00133 2.22474 A17 1.90890 0.00003 -0.00008 0.00005 -0.00004 1.90887 A18 0.47084 -0.00002 0.00118 0.00083 0.00202 0.47286 A19 2.02952 -0.00003 0.00022 -0.00019 0.00003 2.02955 A20 2.12853 0.00002 -0.00004 0.00012 0.00007 2.12861 A21 2.12514 0.00001 -0.00018 0.00007 -0.00011 2.12503 A22 2.09237 0.00004 0.00029 0.00007 0.00036 2.09273 A23 2.17446 -0.00003 -0.00035 -0.00012 -0.00046 2.17399 A24 2.01625 -0.00001 0.00006 0.00004 0.00010 2.01635 A25 1.95021 0.00002 0.00023 0.00000 0.00022 1.95043 A26 1.90847 0.00000 -0.00018 -0.00011 -0.00029 1.90818 A27 1.89626 -0.00003 -0.00019 0.00009 -0.00010 1.89616 A28 1.91594 -0.00002 -0.00009 -0.00018 -0.00027 1.91568 A29 1.91471 0.00002 0.00014 0.00018 0.00032 1.91503 A30 1.87668 0.00002 0.00008 0.00003 0.00011 1.87679 D1 3.07084 0.00002 0.00004 -0.00095 -0.00091 3.06993 D2 -0.07541 -0.00001 -0.00014 -0.00126 -0.00140 -0.07681 D3 1.00674 -0.00002 -0.00018 -0.00104 -0.00122 1.00552 D4 -2.13951 -0.00004 -0.00036 -0.00135 -0.00171 -2.14122 D5 -1.08777 0.00000 0.00013 -0.00100 -0.00087 -1.08864 D6 2.04917 -0.00002 -0.00005 -0.00131 -0.00136 2.04781 D7 0.95411 -0.00001 0.00148 -0.00025 0.00123 0.95535 D8 -1.17062 0.00001 0.00157 0.00006 0.00162 -1.16900 D9 3.06902 0.00001 0.00168 0.00003 0.00171 3.07073 D10 3.00155 0.00000 0.00147 -0.00033 0.00114 3.00269 D11 0.87681 0.00001 0.00155 -0.00002 0.00153 0.87834 D12 -1.16674 0.00001 0.00166 -0.00005 0.00162 -1.16512 D13 -1.18123 -0.00001 0.00124 -0.00024 0.00101 -1.18023 D14 2.97721 0.00001 0.00133 0.00007 0.00140 2.97861 D15 0.93367 0.00001 0.00144 0.00005 0.00149 0.93515 D16 0.00486 0.00002 -0.00004 0.00029 0.00025 0.00512 D17 -3.14097 0.00005 0.00041 0.00052 0.00092 -3.14005 D18 -0.90587 0.00001 -0.00023 0.00107 0.00084 -0.90503 D19 -3.14157 0.00000 -0.00023 -0.00003 -0.00026 3.14135 D20 -0.00422 0.00003 0.00022 0.00019 0.00041 -0.00381 D21 2.23088 -0.00001 -0.00042 0.00075 0.00033 2.23121 D22 0.97077 0.00001 0.00245 0.00057 0.00303 0.97379 D23 -2.70198 0.00000 0.00086 -0.00048 0.00037 -2.70161 D24 -0.56164 -0.00002 -0.00036 -0.00111 -0.00148 -0.56312 D25 -1.41583 0.00000 0.00235 0.00029 0.00264 -1.41319 D26 1.19460 -0.00001 0.00076 -0.00077 -0.00001 1.19459 D27 -2.94824 -0.00003 -0.00047 -0.00140 -0.00186 -2.95010 D28 2.83969 0.00001 0.00245 0.00140 0.00385 2.84354 D29 -0.83306 0.00000 0.00086 0.00034 0.00120 -0.83186 D30 1.30729 -0.00002 -0.00037 -0.00029 -0.00066 1.30663 D31 -1.19941 -0.00003 -0.00193 -0.00103 -0.00296 -1.20237 D32 1.92563 -0.00003 -0.00209 -0.00121 -0.00330 1.92234 D33 -3.13609 0.00000 0.00022 0.00004 0.00026 -3.13583 D34 -0.01104 0.00000 0.00006 -0.00014 -0.00008 -0.01112 D35 0.00714 0.00000 -0.00008 0.00010 0.00002 0.00717 D36 3.13219 -0.00001 -0.00024 -0.00008 -0.00031 3.13187 D37 -2.11463 0.00000 0.00143 0.00160 0.00303 -2.11160 D38 0.00579 0.00000 0.00130 0.00133 0.00263 0.00842 D39 2.06438 0.00001 0.00143 0.00137 0.00279 2.06718 D40 1.01106 -0.00001 0.00128 0.00143 0.00271 1.01377 D41 3.13148 -0.00001 0.00114 0.00116 0.00231 3.13379 D42 -1.09311 0.00000 0.00128 0.00120 0.00247 -1.09064 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007165 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-2.761880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719763 0.853836 0.535326 2 1 0 -0.715919 0.280592 1.454929 3 1 0 -1.075848 1.854012 0.767355 4 6 0 -1.648847 0.221114 -0.471706 5 1 0 -1.767528 0.765251 -1.393859 6 6 0 -2.292047 -0.914251 -0.297507 7 1 0 -2.198243 -1.484509 0.608302 8 1 0 -2.940906 -1.318944 -1.050821 9 6 0 2.473643 -0.780427 0.434658 10 1 0 3.015263 -0.130828 1.097883 11 1 0 2.883640 -1.762050 0.290932 12 6 0 1.369668 -0.395420 -0.170014 13 1 0 0.851341 -1.074413 -0.822811 14 6 0 0.732361 0.961725 -0.005026 15 1 0 1.324392 1.564574 0.674616 16 1 0 0.709425 1.475206 -0.963040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083648 0.000000 3 H 1.086732 1.754411 0.000000 4 C 1.509188 2.141452 2.128369 0.000000 5 H 2.197137 3.075121 2.516876 1.077282 0.000000 6 C 2.508350 2.642510 3.205674 1.316475 2.073122 7 H 2.767505 2.455533 3.525732 2.092224 3.042299 8 H 3.488597 3.713201 4.105101 2.092025 2.416270 9 C 3.588703 3.512836 4.432814 4.338145 4.870331 10 H 3.903390 3.770738 4.559170 4.933700 5.466884 11 H 4.459496 4.299314 5.383348 5.005796 5.555100 12 C 2.534535 2.728938 3.452413 3.095572 3.561875 13 H 2.833911 3.079032 3.849462 2.837711 3.250989 14 C 1.553153 2.166315 2.159252 2.537015 2.866514 15 H 2.168668 2.533844 2.419407 3.458191 3.804927 16 H 2.161893 3.050456 2.514948 2.715806 2.612458 6 7 8 9 10 6 C 0.000000 7 H 1.074468 0.000000 8 H 1.073442 1.825280 0.000000 9 C 4.823460 4.727832 5.640389 0.000000 10 H 5.543320 5.408584 6.442398 1.074801 0.000000 11 H 5.277571 5.099342 5.993495 1.073471 1.824659 12 C 3.700485 3.810758 4.495527 1.316290 2.094171 13 H 3.191000 3.393556 3.806957 2.073529 3.043350 14 C 3.570976 3.866350 4.448374 2.502094 2.760746 15 H 4.490904 4.659427 5.429970 2.622477 2.431581 16 H 3.893747 4.436615 4.597814 3.186519 3.484772 11 12 13 14 15 11 H 0.000000 12 C 2.090995 0.000000 13 H 2.417335 1.075100 0.000000 14 C 3.483467 1.508384 2.197450 0.000000 15 H 3.693900 2.134719 3.070882 1.084362 0.000000 16 H 4.096277 2.136364 2.557413 1.087189 1.751596 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 -0.659810 0.916583 0.481584 2 1 0 -0.516218 0.483682 1.464574 3 1 0 -1.010877 1.936434 0.614408 4 6 0 -1.696223 0.134817 -0.288051 5 1 0 -1.953057 0.537447 -1.253692 6 6 0 -2.276750 -0.969128 0.133136 7 1 0 -2.045977 -1.400222 1.089893 8 1 0 -3.008346 -1.485607 -0.458721 9 6 0 2.538044 -0.684075 0.180890 10 1 0 3.144175 0.060504 0.664008 11 1 0 2.953777 -1.672173 0.124603 12 6 0 1.352311 -0.402035 -0.316213 13 1 0 0.771510 -1.173949 -0.788081 14 6 0 0.703228 0.958463 -0.261826 15 1 0 1.362864 1.659675 0.237196 16 1 0 0.537343 1.326456 -1.271302 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090932 1.9299983 1.6593700 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 217.6666448786 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) = -231.692661028 A.U. after 8 cycles Convg = 0.9753D-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 0.000000505 0.000028573 0.000067395 2 1 -0.000004412 -0.000001277 -0.000009591 3 1 0.000004044 -0.000006603 -0.000009683 4 6 -0.000051639 0.000027769 -0.000028468 5 1 -0.000011128 -0.000007899 0.000012747 6 6 -0.000000161 0.000018359 0.000013451 7 1 -0.000011470 -0.000000285 -0.000000027 8 1 0.000021968 -0.000020436 -0.000014127 9 6 -0.000038361 0.000021893 0.000002150 10 1 0.000020039 -0.000018237 0.000000659 11 1 0.000038819 0.000004690 0.000029681 12 6 0.000002770 -0.000032225 -0.000062197 13 1 0.000016071 0.000002953 0.000001769 14 6 0.000012855 -0.000004141 -0.000011310 15 1 0.000001100 -0.000007895 0.000001811 16 1 -0.000000999 -0.000005239 0.000005740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067395 RMS 0.000021744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036507 RMS 0.000012191 Search for a local minimum. Step number 32 out of a maximum of 98 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 25 26 27 28 29 30 31 32 DE= -3.96D-07 DEPred=-2.76D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.31D-02 DXMaxT set to 2.47D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00152 0.00314 0.01117 0.01315 Eigenvalues --- 0.01864 0.02265 0.02358 0.02730 0.03448 Eigenvalues --- 0.03958 0.04224 0.05185 0.05507 0.06140 Eigenvalues --- 0.07537 0.09254 0.09389 0.09996 0.10433 Eigenvalues --- 0.11278 0.12023 0.14283 0.14847 0.16141 Eigenvalues --- 0.16907 0.18008 0.28024 0.30715 0.32038 Eigenvalues --- 0.35587 0.35643 0.35846 0.36164 0.36668 Eigenvalues --- 0.36744 0.36795 0.36821 0.37443 0.40111 Eigenvalues --- 0.61525 0.64079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.82887734D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73508 -0.97773 0.11517 0.15107 -0.02358 Iteration 1 RMS(Cart)= 0.00089657 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04780 -0.00001 -0.00001 -0.00001 -0.00001 2.04779 R2 2.05362 -0.00001 -0.00001 -0.00002 -0.00003 2.05359 R3 2.85195 0.00004 0.00008 -0.00002 0.00006 2.85201 R4 2.93503 0.00003 0.00004 0.00008 0.00011 2.93515 R5 2.03577 -0.00001 -0.00001 -0.00001 -0.00001 2.03575 R6 2.48778 0.00000 0.00005 -0.00003 0.00002 2.48779 R7 2.03045 0.00000 -0.00001 0.00002 0.00001 2.03046 R8 2.02851 0.00000 0.00001 -0.00001 0.00000 2.02851 R9 9.11502 0.00002 -0.00185 -0.00046 -0.00231 9.11271 R10 2.03108 0.00000 0.00003 -0.00001 0.00002 2.03110 R11 2.02857 0.00001 -0.00002 0.00002 0.00000 2.02857 R12 2.48743 0.00001 0.00009 -0.00005 0.00004 2.48747 R13 2.03164 -0.00001 0.00002 -0.00003 -0.00002 2.03163 R14 2.85043 0.00001 -0.00003 0.00009 0.00007 2.85050 R15 2.04915 0.00000 -0.00001 0.00001 0.00000 2.04915 R16 2.05449 -0.00001 0.00002 -0.00003 -0.00002 2.05447 A1 1.88266 0.00000 0.00009 0.00005 0.00013 1.88280 A2 1.92480 0.00000 0.00009 -0.00005 0.00005 1.92485 A3 1.90569 0.00000 0.00002 -0.00003 -0.00001 1.90568 A4 1.90351 0.00001 0.00012 -0.00008 0.00004 1.90355 A5 1.89305 0.00001 -0.00018 0.00008 -0.00010 1.89295 A6 1.95255 -0.00002 -0.00014 0.00004 -0.00011 1.95245 A7 2.01223 0.00002 -0.00002 0.00007 0.00005 2.01228 A8 2.18224 -0.00002 -0.00006 -0.00007 -0.00012 2.18212 A9 2.08870 0.00000 0.00007 0.00000 0.00008 2.08877 A10 2.12541 0.00001 0.00013 -0.00003 0.00010 2.12551 A11 2.12658 0.00000 -0.00012 0.00005 -0.00007 2.12651 A12 1.06264 0.00002 0.00071 0.00030 0.00101 1.06365 A13 2.03119 0.00000 -0.00001 -0.00002 -0.00003 2.03116 A14 1.36995 0.00000 -0.00054 -0.00050 -0.00103 1.36892 A15 2.36629 -0.00002 -0.00041 0.00028 -0.00013 2.36616 A16 2.22474 0.00000 -0.00046 -0.00012 -0.00057 2.22417 A17 1.90887 0.00003 0.00030 0.00008 0.00037 1.90924 A18 0.47286 -0.00001 0.00033 0.00025 0.00058 0.47344 A19 2.02955 -0.00004 -0.00007 -0.00016 -0.00023 2.02932 A20 2.12861 0.00001 -0.00010 0.00013 0.00003 2.12863 A21 2.12503 0.00003 0.00017 0.00003 0.00020 2.12523 A22 2.09273 0.00000 0.00016 -0.00006 0.00009 2.09283 A23 2.17399 -0.00001 -0.00021 -0.00007 -0.00027 2.17372 A24 2.01635 0.00001 0.00005 0.00013 0.00018 2.01652 A25 1.95043 0.00002 0.00021 0.00010 0.00031 1.95074 A26 1.90818 0.00000 -0.00015 -0.00005 -0.00020 1.90798 A27 1.89616 0.00000 -0.00005 -0.00003 -0.00008 1.89608 A28 1.91568 -0.00001 -0.00022 0.00006 -0.00015 1.91552 A29 1.91503 0.00000 0.00016 -0.00007 0.00009 1.91512 A30 1.87679 0.00000 0.00004 -0.00001 0.00003 1.87682 D1 3.06993 0.00000 -0.00071 -0.00042 -0.00113 3.06880 D2 -0.07681 -0.00001 -0.00122 -0.00043 -0.00164 -0.07845 D3 1.00552 0.00000 -0.00095 -0.00040 -0.00134 1.00417 D4 -2.14122 -0.00001 -0.00145 -0.00041 -0.00186 -2.14308 D5 -1.08864 -0.00001 -0.00072 -0.00047 -0.00118 -1.08982 D6 2.04781 -0.00002 -0.00122 -0.00047 -0.00170 2.04611 D7 0.95535 -0.00001 -0.00004 -0.00031 -0.00036 0.95499 D8 -1.16900 0.00000 0.00020 -0.00042 -0.00022 -1.16922 D9 3.07073 -0.00001 0.00026 -0.00036 -0.00011 3.07062 D10 3.00269 0.00000 -0.00003 -0.00023 -0.00026 3.00243 D11 0.87834 0.00000 0.00021 -0.00034 -0.00013 0.87821 D12 -1.16512 0.00000 0.00027 -0.00028 -0.00001 -1.16513 D13 -1.18023 0.00000 -0.00008 -0.00026 -0.00033 -1.18056 D14 2.97861 0.00000 0.00016 -0.00037 -0.00020 2.97841 D15 0.93515 0.00000 0.00022 -0.00031 -0.00009 0.93507 D16 0.00512 0.00002 0.00050 0.00005 0.00054 0.00566 D17 -3.14005 0.00002 0.00091 0.00004 0.00095 -3.13910 D18 -0.90503 0.00000 0.00069 0.00047 0.00116 -0.90387 D19 3.14135 0.00001 -0.00003 0.00004 0.00001 3.14137 D20 -0.00381 0.00001 0.00038 0.00004 0.00042 -0.00339 D21 2.23121 -0.00001 0.00016 0.00047 0.00063 2.23184 D22 0.97379 0.00000 -0.00001 0.00006 0.00006 0.97385 D23 -2.70161 -0.00001 -0.00045 -0.00037 -0.00082 -2.70243 D24 -0.56312 -0.00002 -0.00094 -0.00067 -0.00162 -0.56474 D25 -1.41319 0.00000 -0.00012 -0.00014 -0.00025 -1.41344 D26 1.19459 -0.00001 -0.00057 -0.00057 -0.00113 1.19346 D27 -2.95010 -0.00001 -0.00106 -0.00087 -0.00193 -2.95203 D28 2.84354 0.00001 0.00057 0.00033 0.00090 2.84444 D29 -0.83186 0.00000 0.00012 -0.00011 0.00002 -0.83184 D30 1.30663 0.00000 -0.00037 -0.00041 -0.00078 1.30585 D31 -1.20237 -0.00001 -0.00079 -0.00056 -0.00136 -1.20373 D32 1.92234 -0.00002 -0.00075 -0.00074 -0.00149 1.92085 D33 -3.13583 0.00000 0.00004 -0.00006 -0.00001 -3.13584 D34 -0.01112 -0.00001 0.00009 -0.00023 -0.00014 -0.01126 D35 0.00717 0.00000 0.00004 -0.00008 -0.00004 0.00713 D36 3.13187 0.00000 0.00009 -0.00025 -0.00017 3.13171 D37 -2.11160 0.00000 0.00085 0.00065 0.00150 -2.11010 D38 0.00842 0.00000 0.00065 0.00070 0.00135 0.00977 D39 2.06718 0.00000 0.00067 0.00068 0.00135 2.06853 D40 1.01377 0.00000 0.00090 0.00048 0.00138 1.01515 D41 3.13379 0.00000 0.00069 0.00053 0.00122 3.13501 D42 -1.09064 0.00000 0.00071 0.00051 0.00122 -1.08941 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003294 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-9.844668D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719708 0.854159 0.535436 2 1 0 -0.715640 0.280904 1.455025 3 1 0 -1.075273 1.854491 0.767508 4 6 0 -1.649359 0.221721 -0.471298 5 1 0 -1.769117 0.766446 -1.392956 6 6 0 -2.291373 -0.914383 -0.297467 7 1 0 -2.196500 -1.485256 0.607846 8 1 0 -2.940043 -1.319293 -1.050827 9 6 0 2.473017 -0.780693 0.435126 10 1 0 3.013993 -0.131189 1.098985 11 1 0 2.883341 -1.762238 0.291796 12 6 0 1.369595 -0.395629 -0.170566 13 1 0 0.851867 -1.074461 -0.823990 14 6 0 0.732266 0.961545 -0.005586 15 1 0 1.324583 1.564393 0.673807 16 1 0 0.708981 1.474952 -0.963622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083642 0.000000 3 H 1.086714 1.754477 0.000000 4 C 1.509220 2.141508 2.128416 0.000000 5 H 2.197191 3.075152 2.516519 1.077274 0.000000 6 C 2.508306 2.642513 3.206202 1.316484 2.073169 7 H 2.767493 2.455602 3.526549 2.092291 3.042371 8 H 3.488554 3.713206 4.105681 2.091995 2.416283 9 C 3.588356 3.512081 4.432272 4.338252 4.871471 10 H 3.902438 3.769183 4.557949 4.933274 5.467509 11 H 4.459469 4.298860 5.383090 5.006374 5.556798 12 C 2.534876 2.729184 3.452593 3.096070 3.563169 13 H 2.835042 3.080260 3.850388 2.839121 3.253032 14 C 1.553212 2.166354 2.159219 2.537000 2.867016 15 H 2.168573 2.533802 2.419142 3.458088 3.805156 16 H 2.161877 3.050434 2.514841 2.715647 2.612907 6 7 8 9 10 6 C 0.000000 7 H 1.074471 0.000000 8 H 1.073442 1.825266 0.000000 9 C 4.822238 4.725530 5.639093 0.000000 10 H 5.541694 5.405917 6.440794 1.074810 0.000000 11 H 5.276718 5.097194 5.992549 1.073472 1.824539 12 C 3.699715 3.809231 4.494552 1.316312 2.094213 13 H 3.191051 3.392851 3.806570 2.073597 3.043416 14 C 3.570251 3.865334 4.447540 2.501966 2.760511 15 H 4.490305 4.658619 5.429277 2.622079 2.431024 16 H 3.892917 4.435556 4.596823 3.186888 3.485271 11 12 13 14 15 11 H 0.000000 12 C 2.091131 0.000000 13 H 2.417624 1.075090 0.000000 14 C 3.483469 1.508419 2.197592 0.000000 15 H 3.693526 2.134638 3.070897 1.084362 0.000000 16 H 4.096745 2.136451 2.557229 1.087180 1.751611 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 -0.659841 0.916689 0.481843 2 1 0 -0.515879 0.483634 1.464706 3 1 0 -1.010588 1.936611 0.614817 4 6 0 -1.696675 0.135168 -0.287536 5 1 0 -1.954669 0.538558 -1.252541 6 6 0 -2.275806 -0.969741 0.133077 7 1 0 -2.043876 -1.401626 1.089200 8 1 0 -3.007147 -1.486483 -0.458864 9 6 0 2.537707 -0.683811 0.181196 10 1 0 3.143168 0.060798 0.665130 11 1 0 2.954010 -1.671677 0.125043 12 6 0 1.352296 -0.402009 -0.316867 13 1 0 0.772125 -1.173882 -0.789553 14 6 0 0.702920 0.958377 -0.262210 15 1 0 1.362695 1.659600 0.236612 16 1 0 0.536550 1.326433 -1.271574 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0065359 1.9304835 1.6596815 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 217.6677928280 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) = -231.692661187 A.U. after 8 cycles Convg = 0.6141D-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 0.000000633 0.000010307 0.000024891 2 1 -0.000008110 0.000001669 -0.000009206 3 1 0.000002218 -0.000003067 0.000004670 4 6 -0.000016385 -0.000007483 0.000010060 5 1 -0.000008643 -0.000012563 0.000009386 6 6 0.000007597 0.000014409 -0.000021483 7 1 -0.000003418 0.000008554 -0.000001686 8 1 -0.000004832 -0.000010017 -0.000001850 9 6 -0.000033139 0.000016823 0.000000866 10 1 0.000006048 -0.000009191 -0.000004332 11 1 0.000021301 -0.000000625 0.000009203 12 6 0.000001682 -0.000017106 -0.000018532 13 1 0.000012004 0.000001810 0.000003010 14 6 0.000007102 0.000013832 -0.000001963 15 1 0.000006773 -0.000000776 -0.000005453 16 1 0.000009170 -0.000006576 0.000002420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033139 RMS 0.000011100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024425 RMS 0.000006853 Search for a local minimum. Step number 33 out of a maximum of 98 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 25 26 27 28 29 30 31 32 33 DE= -1.59D-07 DEPred=-9.84D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 7.10D-03 DXMaxT set to 2.47D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00139 0.00289 0.01066 0.01346 Eigenvalues --- 0.01761 0.02223 0.02369 0.02651 0.03450 Eigenvalues --- 0.03754 0.04299 0.05197 0.05490 0.06126 Eigenvalues --- 0.07676 0.09308 0.09362 0.09983 0.10412 Eigenvalues --- 0.11259 0.12060 0.13745 0.14516 0.16059 Eigenvalues --- 0.16560 0.19308 0.27174 0.30401 0.31921 Eigenvalues --- 0.35583 0.35619 0.35779 0.36194 0.36659 Eigenvalues --- 0.36730 0.36804 0.36847 0.37442 0.39846 Eigenvalues --- 0.61846 0.65478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-9.40252320D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.49470 -0.55947 -0.07018 0.16422 -0.02927 Iteration 1 RMS(Cart)= 0.00044760 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04779 -0.00001 -0.00001 -0.00001 -0.00002 2.04777 R2 2.05359 0.00000 -0.00002 0.00001 -0.00001 2.05358 R3 2.85201 0.00002 0.00007 -0.00001 0.00006 2.85208 R4 2.93515 0.00002 0.00007 0.00000 0.00008 2.93522 R5 2.03575 -0.00001 -0.00002 -0.00001 -0.00003 2.03573 R6 2.48779 -0.00001 0.00000 -0.00001 -0.00001 2.48778 R7 2.03046 -0.00001 0.00000 -0.00001 -0.00001 2.03045 R8 2.02851 0.00001 0.00000 0.00001 0.00001 2.02852 R9 9.11271 0.00001 -0.00042 0.00025 -0.00017 9.11254 R10 2.03110 -0.00001 0.00000 0.00000 0.00000 2.03110 R11 2.02857 0.00001 0.00001 0.00000 0.00001 2.02858 R12 2.48747 -0.00001 0.00001 -0.00001 0.00000 2.48747 R13 2.03163 -0.00001 -0.00001 0.00000 -0.00001 2.03161 R14 2.85050 0.00000 0.00002 0.00000 0.00002 2.85052 R15 2.04915 0.00000 0.00000 -0.00001 0.00000 2.04914 R16 2.05447 -0.00001 -0.00002 0.00001 -0.00001 2.05446 A1 1.88280 0.00000 0.00003 -0.00002 0.00001 1.88281 A2 1.92485 -0.00001 0.00003 -0.00006 -0.00003 1.92482 A3 1.90568 0.00000 0.00000 0.00002 0.00002 1.90570 A4 1.90355 0.00000 0.00001 0.00004 0.00005 1.90360 A5 1.89295 0.00000 -0.00002 -0.00001 -0.00003 1.89292 A6 1.95245 0.00000 -0.00006 0.00003 -0.00002 1.95242 A7 2.01228 0.00001 0.00004 -0.00002 0.00003 2.01231 A8 2.18212 0.00001 -0.00004 0.00005 0.00002 2.18214 A9 2.08877 -0.00001 -0.00001 -0.00004 -0.00005 2.08873 A10 2.12551 -0.00001 -0.00002 -0.00002 -0.00004 2.12547 A11 2.12651 0.00001 0.00002 0.00003 0.00005 2.12656 A12 1.06365 0.00000 0.00036 -0.00010 0.00026 1.06391 A13 2.03116 0.00000 -0.00001 -0.00001 -0.00001 2.03115 A14 1.36892 0.00000 -0.00046 0.00001 -0.00046 1.36846 A15 2.36616 0.00000 0.00007 0.00015 0.00022 2.36638 A16 2.22417 0.00000 -0.00008 -0.00021 -0.00029 2.22388 A17 1.90924 0.00001 0.00017 0.00018 0.00035 1.90959 A18 0.47344 0.00000 0.00004 0.00010 0.00013 0.47357 A19 2.02932 -0.00002 -0.00014 -0.00001 -0.00015 2.02917 A20 2.12863 0.00000 0.00001 0.00001 0.00002 2.12865 A21 2.12523 0.00001 0.00013 0.00000 0.00013 2.12536 A22 2.09283 0.00000 -0.00001 0.00006 0.00005 2.09288 A23 2.17372 -0.00001 -0.00007 -0.00009 -0.00016 2.17356 A24 2.01652 0.00001 0.00008 0.00003 0.00011 2.01663 A25 1.95074 0.00000 0.00006 0.00001 0.00007 1.95080 A26 1.90798 0.00001 -0.00003 0.00002 -0.00001 1.90797 A27 1.89608 0.00001 -0.00002 0.00007 0.00005 1.89613 A28 1.91552 0.00000 -0.00003 -0.00008 -0.00011 1.91541 A29 1.91512 -0.00001 0.00003 -0.00002 0.00001 1.91513 A30 1.87682 0.00000 -0.00002 0.00000 -0.00001 1.87681 D1 3.06880 0.00000 -0.00046 0.00009 -0.00037 3.06843 D2 -0.07845 0.00000 -0.00064 0.00011 -0.00053 -0.07898 D3 1.00417 0.00000 -0.00052 0.00013 -0.00040 1.00378 D4 -2.14308 0.00000 -0.00070 0.00015 -0.00056 -2.14363 D5 -1.08982 0.00000 -0.00047 0.00009 -0.00038 -1.09020 D6 2.04611 0.00000 -0.00066 0.00012 -0.00054 2.04557 D7 0.95499 0.00000 -0.00045 -0.00013 -0.00058 0.95441 D8 -1.16922 0.00000 -0.00043 -0.00005 -0.00048 -1.16970 D9 3.07062 -0.00001 -0.00038 -0.00011 -0.00049 3.07013 D10 3.00243 0.00000 -0.00042 -0.00015 -0.00057 3.00186 D11 0.87821 0.00000 -0.00039 -0.00007 -0.00047 0.87774 D12 -1.16513 0.00000 -0.00035 -0.00013 -0.00048 -1.16561 D13 -1.18056 0.00000 -0.00045 -0.00009 -0.00054 -1.18110 D14 2.97841 0.00001 -0.00043 -0.00001 -0.00044 2.97797 D15 0.93507 0.00000 -0.00038 -0.00007 -0.00045 0.93462 D16 0.00566 0.00001 0.00023 -0.00002 0.00022 0.00588 D17 -3.13910 0.00000 0.00035 -0.00008 0.00028 -3.13882 D18 -0.90387 0.00000 0.00055 0.00006 0.00062 -0.90325 D19 3.14137 0.00000 0.00004 0.00001 0.00005 3.14141 D20 -0.00339 0.00000 0.00017 -0.00006 0.00011 -0.00328 D21 2.23184 0.00000 0.00036 0.00009 0.00045 2.23229 D22 0.97385 -0.00001 -0.00046 0.00020 -0.00026 0.97359 D23 -2.70243 -0.00001 -0.00060 0.00015 -0.00045 -2.70289 D24 -0.56474 -0.00001 -0.00069 -0.00031 -0.00100 -0.56574 D25 -1.41344 0.00000 -0.00060 0.00015 -0.00045 -1.41389 D26 1.19346 0.00000 -0.00074 0.00010 -0.00064 1.19282 D27 -2.95203 0.00000 -0.00082 -0.00036 -0.00119 -2.95322 D28 2.84444 0.00000 -0.00013 0.00011 -0.00002 2.84442 D29 -0.83184 0.00000 -0.00027 0.00006 -0.00021 -0.83205 D30 1.30585 0.00000 -0.00035 -0.00040 -0.00076 1.30510 D31 -1.20373 0.00000 -0.00026 -0.00048 -0.00074 -1.20447 D32 1.92085 0.00000 -0.00031 -0.00044 -0.00074 1.92011 D33 -3.13584 0.00000 -0.00005 0.00000 -0.00006 -3.13589 D34 -0.01126 0.00000 -0.00010 0.00004 -0.00005 -0.01131 D35 0.00713 0.00000 -0.00006 0.00013 0.00006 0.00719 D36 3.13171 0.00000 -0.00011 0.00017 0.00007 3.13178 D37 -2.11010 0.00000 0.00045 0.00028 0.00072 -2.10937 D38 0.00977 0.00000 0.00043 0.00026 0.00068 0.01045 D39 2.06853 0.00000 0.00041 0.00020 0.00061 2.06913 D40 1.01515 0.00000 0.00040 0.00032 0.00073 1.01588 D41 3.13501 0.00001 0.00038 0.00030 0.00069 3.13570 D42 -1.08941 0.00000 0.00036 0.00024 0.00061 -1.08880 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001504 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-2.401732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5092 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5532 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3165 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0745 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0734 -DE/DX = 0.0 ! ! R9 R(6,9) 4.8222 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0748 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0735 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5084 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0844 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8762 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2858 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.1872 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0654 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.458 -DE/DX = 0.0 ! ! A6 A(4,1,14) 111.8669 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.2952 -DE/DX = 0.0 ! ! A8 A(1,4,6) 125.0262 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.6779 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.7829 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8401 -DE/DX = 0.0 ! ! A12 A(4,6,9) 60.9425 -DE/DX = 0.0 ! ! A13 A(7,6,8) 116.3768 -DE/DX = 0.0 ! ! A14 A(7,6,9) 78.4332 -DE/DX = 0.0 ! ! A15 A(8,6,9) 135.571 -DE/DX = 0.0 ! ! A16 A(6,9,10) 127.4357 -DE/DX = 0.0 ! ! A17 A(6,9,11) 109.3915 -DE/DX = 0.0 ! ! A18 A(6,9,12) 27.1259 -DE/DX = 0.0 ! ! A19 A(10,9,11) 116.2716 -DE/DX = 0.0 ! ! A20 A(10,9,12) 121.9616 -DE/DX = 0.0 ! ! A21 A(11,9,12) 121.7668 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9101 -DE/DX = 0.0 ! ! A23 A(9,12,14) 124.545 -DE/DX = 0.0 ! ! A24 A(13,12,14) 115.5383 -DE/DX = 0.0 ! ! A25 A(1,14,12) 111.7691 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.3192 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.6373 -DE/DX = 0.0 ! ! A28 A(12,14,15) 109.7513 -DE/DX = 0.0 ! ! A29 A(12,14,16) 109.7281 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.5341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 175.8291 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -4.4951 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 57.5349 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -122.7893 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -62.4423 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 117.2334 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 54.717 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -66.9916 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 175.9337 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 172.0264 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 50.3178 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -66.7569 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -67.6412 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 170.6502 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 53.5755 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.3244 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -179.857 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -51.7878 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 179.987 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -0.1944 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 127.8748 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 55.7976 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -154.838 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -32.3571 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -80.9842 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 68.3802 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -169.1389 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 162.9744 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -47.6611 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 74.8198 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -68.9685 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 110.0566 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -179.6703 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -0.6452 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 0.4086 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 179.4337 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -120.8996 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 0.5596 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 118.5178 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 58.1638 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 179.6231 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -62.4188 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719708 0.854159 0.535436 2 1 0 -0.715640 0.280904 1.455025 3 1 0 -1.075273 1.854491 0.767508 4 6 0 -1.649359 0.221721 -0.471298 5 1 0 -1.769117 0.766446 -1.392956 6 6 0 -2.291373 -0.914383 -0.297467 7 1 0 -2.196500 -1.485256 0.607846 8 1 0 -2.940043 -1.319293 -1.050827 9 6 0 2.473017 -0.780693 0.435126 10 1 0 3.013993 -0.131189 1.098985 11 1 0 2.883341 -1.762238 0.291796 12 6 0 1.369595 -0.395629 -0.170566 13 1 0 0.851867 -1.074461 -0.823990 14 6 0 0.732266 0.961545 -0.005586 15 1 0 1.324583 1.564393 0.673807 16 1 0 0.708981 1.474952 -0.963622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083642 0.000000 3 H 1.086714 1.754477 0.000000 4 C 1.509220 2.141508 2.128416 0.000000 5 H 2.197191 3.075152 2.516519 1.077274 0.000000 6 C 2.508306 2.642513 3.206202 1.316484 2.073169 7 H 2.767493 2.455602 3.526549 2.092291 3.042371 8 H 3.488554 3.713206 4.105681 2.091995 2.416283 9 C 3.588356 3.512081 4.432272 4.338252 4.871471 10 H 3.902438 3.769183 4.557949 4.933274 5.467509 11 H 4.459469 4.298860 5.383090 5.006374 5.556798 12 C 2.534876 2.729184 3.452593 3.096070 3.563169 13 H 2.835042 3.080260 3.850388 2.839121 3.253032 14 C 1.553212 2.166354 2.159219 2.537000 2.867016 15 H 2.168573 2.533802 2.419142 3.458088 3.805156 16 H 2.161877 3.050434 2.514841 2.715647 2.612907 6 7 8 9 10 6 C 0.000000 7 H 1.074471 0.000000 8 H 1.073442 1.825266 0.000000 9 C 4.822238 4.725530 5.639093 0.000000 10 H 5.541694 5.405917 6.440794 1.074810 0.000000 11 H 5.276718 5.097194 5.992549 1.073472 1.824539 12 C 3.699715 3.809231 4.494552 1.316312 2.094213 13 H 3.191051 3.392851 3.806570 2.073597 3.043416 14 C 3.570251 3.865334 4.447540 2.501966 2.760511 15 H 4.490305 4.658619 5.429277 2.622079 2.431024 16 H 3.892917 4.435556 4.596823 3.186888 3.485271 11 12 13 14 15 11 H 0.000000 12 C 2.091131 0.000000 13 H 2.417624 1.075090 0.000000 14 C 3.483469 1.508419 2.197592 0.000000 15 H 3.693526 2.134638 3.070897 1.084362 0.000000 16 H 4.096745 2.136451 2.557229 1.087180 1.751611 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 -0.659841 0.916689 0.481843 2 1 0 -0.515879 0.483634 1.464706 3 1 0 -1.010588 1.936611 0.614817 4 6 0 -1.696675 0.135168 -0.287536 5 1 0 -1.954669 0.538558 -1.252541 6 6 0 -2.275806 -0.969741 0.133077 7 1 0 -2.043876 -1.401626 1.089200 8 1 0 -3.007147 -1.486483 -0.458864 9 6 0 2.537707 -0.683811 0.181196 10 1 0 3.143168 0.060798 0.665130 11 1 0 2.954010 -1.671677 0.125043 12 6 0 1.352296 -0.402009 -0.316867 13 1 0 0.772125 -1.173882 -0.789553 14 6 0 0.702920 0.958377 -0.262210 15 1 0 1.362695 1.659600 0.236612 16 1 0 0.536550 1.326433 -1.271574 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0065359 1.9304835 1.6596815 ********************************************************************** 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 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04993 -0.97709 -0.86554 Alpha occ. eigenvalues -- -0.76631 -0.74783 -0.65286 -0.63717 -0.60050 Alpha occ. eigenvalues -- -0.59748 -0.54806 -0.52244 -0.50760 -0.47401 Alpha occ. eigenvalues -- -0.46478 -0.36988 -0.35246 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29150 0.30098 0.30628 Alpha virt. eigenvalues -- 0.30958 0.33289 0.35810 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38116 0.38943 0.43553 0.50520 0.52543 Alpha virt. eigenvalues -- 0.59831 0.60599 0.86675 0.87435 0.94275 Alpha virt. eigenvalues -- 0.95012 0.96971 1.01304 1.02701 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10366 1.11578 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17229 1.19477 1.29575 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34973 1.38378 1.40009 1.40324 1.43618 Alpha virt. eigenvalues -- 1.44688 1.53724 1.59669 1.63894 1.66032 Alpha virt. eigenvalues -- 1.73924 1.77062 2.01325 2.08163 2.32994 Alpha virt. eigenvalues -- 2.48425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455990 0.388734 0.386862 0.270149 -0.040638 -0.078911 2 H 0.388734 0.489427 -0.021918 -0.048854 0.002209 0.001850 3 H 0.386862 -0.021918 0.503821 -0.048701 -0.000653 0.001058 4 C 0.270149 -0.048854 -0.048701 5.288941 0.397754 0.541982 5 H -0.040638 0.002209 -0.000653 0.397754 0.460390 -0.041042 6 C -0.078911 0.001850 0.001058 0.541982 -0.041042 5.195635 7 H -0.001786 0.002247 0.000055 -0.054373 0.002298 0.399410 8 H 0.002580 0.000054 -0.000063 -0.051586 -0.002096 0.395994 9 C 0.000543 0.000860 -0.000026 0.000198 0.000000 0.000054 10 H 0.000012 0.000046 -0.000001 -0.000001 0.000000 0.000000 11 H -0.000070 -0.000011 0.000001 0.000001 0.000000 0.000000 12 C -0.090484 -0.000310 0.004087 -0.000190 0.000155 0.000106 13 H -0.001735 0.000339 0.000021 0.004269 0.000078 0.001676 14 C 0.248862 -0.041349 -0.044841 -0.091480 0.000039 0.000615 15 H -0.037510 -0.000748 -0.002190 0.003526 -0.000037 -0.000048 16 H -0.048731 0.003158 -0.000462 -0.001452 0.001979 0.000180 7 8 9 10 11 12 1 C -0.001786 0.002580 0.000543 0.000012 -0.000070 -0.090484 2 H 0.002247 0.000054 0.000860 0.000046 -0.000011 -0.000310 3 H 0.000055 -0.000063 -0.000026 -0.000001 0.000001 0.004087 4 C -0.054373 -0.051586 0.000198 -0.000001 0.000001 -0.000190 5 H 0.002298 -0.002096 0.000000 0.000000 0.000000 0.000155 6 C 0.399410 0.395994 0.000054 0.000000 0.000000 0.000106 7 H 0.464935 -0.021368 0.000004 0.000000 0.000000 0.000066 8 H -0.021368 0.466350 0.000000 0.000000 0.000000 0.000002 9 C 0.000004 0.000000 5.195717 0.399796 0.396790 0.544584 10 H 0.000000 0.000000 0.399796 0.472528 -0.021961 -0.054818 11 H 0.000000 0.000000 0.396790 -0.021961 0.467838 -0.051794 12 C 0.000066 0.000002 0.544584 -0.054818 -0.051794 5.290741 13 H 0.000050 0.000035 -0.038971 0.002189 -0.001942 0.394982 14 C 0.000001 -0.000071 -0.080320 -0.001837 0.002671 0.265623 15 H 0.000000 0.000001 0.001972 0.002395 0.000058 -0.050598 16 H 0.000006 0.000000 0.000659 0.000083 -0.000066 -0.048376 13 14 15 16 1 C -0.001735 0.248862 -0.037510 -0.048731 2 H 0.000339 -0.041349 -0.000748 0.003158 3 H 0.000021 -0.044841 -0.002190 -0.000462 4 C 0.004269 -0.091480 0.003526 -0.001452 5 H 0.000078 0.000039 -0.000037 0.001979 6 C 0.001676 0.000615 -0.000048 0.000180 7 H 0.000050 0.000001 0.000000 0.000006 8 H 0.000035 -0.000071 0.000001 0.000000 9 C -0.038971 -0.080320 0.001972 0.000659 10 H 0.002189 -0.001837 0.002395 0.000083 11 H -0.001942 0.002671 0.000058 -0.000066 12 C 0.394982 0.265623 -0.050598 -0.048376 13 H 0.441883 -0.039550 0.002173 -0.000045 14 C -0.039550 5.462671 0.393967 0.383747 15 H 0.002173 0.393967 0.491654 -0.023278 16 H -0.000045 0.383747 -0.023278 0.514270 Mulliken atomic charges: 1 1 C -0.453868 2 H 0.224264 3 H 0.222951 4 C -0.210182 5 H 0.219564 6 C -0.418560 7 H 0.208454 8 H 0.210167 9 C -0.421862 10 H 0.201570 11 H 0.208485 12 C -0.203777 13 H 0.234549 14 C -0.458748 15 H 0.218665 16 H 0.218326 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006652 4 C 0.009382 6 C 0.000061 9 C -0.011806 12 C 0.030772 14 C -0.021757 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.9894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1591 Y= 0.2970 Z= -0.0516 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0506 YY= -37.4384 ZZ= -39.2175 XY= 0.8915 XZ= 2.0996 YZ= -0.1632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1484 YY= 1.4637 ZZ= -0.3153 XY= 0.8915 XZ= 2.0996 YZ= -0.1632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7565 YYY= -0.4733 ZZZ= -0.0848 XYY= 0.1310 XXY= -4.9267 XXZ= 1.0578 XZZ= -4.0119 YZZ= 0.8157 YYZ= 0.1317 XYZ= 1.8083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7595 YYYY= -212.9417 ZZZZ= -89.9823 XXXY= 11.2385 XXXZ= 30.2574 YYYX= -2.8111 YYYZ= 1.4229 ZZZX= 2.5766 ZZZY= -2.9716 XXYY= -148.5229 XXZZ= -145.8498 YYZZ= -50.9679 XXYZ= 1.3013 YYXZ= -0.0207 ZZXY= 3.3608 N-N= 2.176677928280D+02 E-N=-9.735524137581D+02 KE= 2.312811197904D+02 1|1|UNPC-CHWS-276|FOpt|RHF|3-21G|C6H10|EW109|17-Mar-2012|0||# opt rhf/ 3-21g scrf=check geom=connectivity||Boat TS IRC||0,1|C,-0.7197084261,0 .8541589994,0.5354364283|H,-0.7156395637,0.2809043526,1.4550250761|H,- 1.0752729755,1.8544905535,0.7675081693|C,-1.6493594748,0.2217209927,-0 .4712983348|H,-1.7691173955,0.7664456457,-1.3929555956|C,-2.2913726711 ,-0.914382628,-0.2974673049|H,-2.1964995204,-1.485255839,0.6078455687| H,-2.9400429969,-1.3192929142,-1.0508274407|C,2.4730174977,-0.78069256 9,0.4351262377|H,3.0139927841,-0.1311894236,1.0989845163|H,2.883340996 ,-1.7622384268,0.2917964354|C,1.3695950529,-0.3956290061,-0.1705657131 |H,0.8518665506,-1.0744607894,-0.8239899143|C,0.7322664996,0.961545224 9,-0.0055863441|H,1.3245832992,1.5643929065,0.6738073931|H,0.708981104 ,1.4749517807,-0.9636219676||Version=IA32W-G09RevB.01|State=1-A|HF=-23 1.6926612|RMSD=6.141e-009|RMSF=1.110e-005|Dipole=-0.058096,0.1203295,- 0.0112333|Quadrupole=-1.2512698,1.0682667,0.1830031,0.48204,1.5048323, 0.0877444|PG=C01 [X(C6H10)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 17 17:31:56 2012.