Entering Link 1 = C:\G09W\l1.exe PID= 5908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexadiene opt + v ib\gauche hexadiene C1 6-31G.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=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; ----------------------------- hexadiene opt gauche C1 6-31G ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.05309 1.55121 -0.03363 C 0.67167 0.79525 0.96254 C 0.4022 1.0573 2.30565 C 1.36331 1.68271 3.10084 C 1.20638 3.29122 -1.25027 C 0.38387 2.89664 -0.19472 H 0.2468 1.0641 -0.96642 H 0.42047 -0.22936 0.78375 H -0.56742 0.77087 2.73818 H 1.15671 1.88374 4.13128 H 1.45981 4.32338 -1.37408 H -0.00392 3.64648 0.5099 H 1.58379 2.56168 -1.93601 H 2.3069 1.96124 2.68016 H -1.0013 1.50369 0.14219 H 1.7281 0.8968 0.82637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,15) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,16) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.0997 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,15) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,15) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A9 A(1,2,16) 107.1857 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A11 A(3,2,16) 107.1857 estimate D2E/DX2 ! ! A12 A(8,2,16) 107.5417 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 68.55 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.0533 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -53.8467 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -169.0554 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -46.6586 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 68.5479 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -53.8446 estimate D2E/DX2 ! ! D8 D(15,1,2,8) 68.5521 estimate D2E/DX2 ! ! D9 D(15,1,2,16) -176.2414 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 104.05 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -75.9757 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -18.3446 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 161.6297 estimate D2E/DX2 ! ! D14 D(15,1,6,5) -133.5554 estimate D2E/DX2 ! ! D15 D(15,1,6,12) 46.4189 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -107.01 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 73.0087 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 130.5933 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -49.388 estimate D2E/DX2 ! ! D20 D(16,2,3,4) 15.3867 estimate D2E/DX2 ! ! D21 D(16,2,3,9) -164.5946 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0036 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 179.9849 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! ! D28 D(13,5,6,1) -0.025 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9993 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053087 1.551214 -0.033631 2 6 0 0.671668 0.795250 0.962537 3 6 0 0.402202 1.057298 2.305645 4 6 0 1.363315 1.682710 3.100843 5 6 0 1.206385 3.291221 -1.250273 6 6 0 0.383866 2.896644 -0.194725 7 1 0 0.246802 1.064098 -0.966418 8 1 0 0.420472 -0.229364 0.783748 9 1 0 -0.567419 0.770867 2.738183 10 1 0 1.156706 1.883742 4.131279 11 1 0 1.459806 4.323378 -1.374085 12 1 0 -0.003921 3.646477 0.509903 13 1 0 1.583794 2.561685 -1.936012 14 1 0 2.306895 1.961239 2.680156 15 1 0 -1.001298 1.503686 0.142193 16 1 0 1.728099 0.896796 0.826375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 3.399840 2.416260 1.395427 0.000000 5 C 2.416183 3.378212 4.275708 4.641566 0.000000 6 C 1.394829 2.416183 3.104091 3.646055 1.395138 7 H 1.070000 1.993403 3.275759 4.262850 2.441609 8 H 1.993374 1.070000 1.992989 3.148636 4.141186 9 H 2.945661 2.165375 1.099680 2.165806 5.040470 10 H 4.321461 3.385411 2.141313 1.070000 5.562784 11 H 3.385346 4.304492 5.032516 5.196866 1.070000 12 H 2.165365 2.964927 3.177024 3.526852 2.165471 13 H 2.642569 3.514804 4.653063 5.117725 1.070000 14 H 3.551395 2.642672 2.141313 1.070000 4.292813 15 H 1.070000 1.993403 2.617174 3.791708 3.163559 16 H 1.993374 1.070000 1.992989 2.433913 3.212152 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.275771 2.183183 0.000000 9 H 3.745106 3.804340 2.407531 0.000000 10 H 4.509719 5.242734 4.026565 2.480285 0.000000 11 H 2.141053 3.501497 5.144310 5.800062 6.029322 12 H 1.099604 2.985142 3.908612 3.681290 4.191498 13 H 2.141053 2.229446 4.066985 5.448196 6.119970 14 H 3.583010 4.283264 3.457412 3.111597 1.853294 15 H 1.993119 1.726270 2.331627 2.732112 4.551289 16 H 2.617059 2.331596 1.726252 2.990029 3.496133 11 12 13 14 15 11 H 0.000000 12 H 2.479940 0.000000 13 H 1.853294 3.111289 0.000000 14 H 4.768032 3.590250 4.710883 0.000000 15 H 4.038167 2.391971 3.481522 4.194610 0.000000 16 H 4.081111 3.265087 3.228538 2.214621 2.878546 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 -0.630191 -0.877335 0.200824 2 6 0 0.601295 -0.786759 -0.448568 3 6 0 1.702455 -0.247596 0.216242 4 6 0 2.170948 1.021608 -0.125593 5 6 0 -2.453388 0.642344 -0.251357 6 6 0 -1.341999 0.281438 0.510859 7 1 0 -1.265433 -1.484927 -0.409258 8 1 0 0.870409 -1.775862 -0.755411 9 1 0 2.201749 -0.822630 1.009550 10 1 0 3.015767 1.435312 0.384338 11 1 0 -2.999668 1.531048 -0.013276 12 1 0 -1.027555 0.910367 1.356260 13 1 0 -2.759487 0.030436 -1.074018 14 1 0 1.685363 1.581119 -0.897639 15 1 0 -0.465887 -1.402534 1.118468 16 1 0 0.450022 -0.204530 -1.333455 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4277633 2.0366824 1.7823121 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4722777069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913995. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.507755377 A.U. after 14 cycles Convg = 0.5549D-08 -V/T = 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18251 -10.18105 -10.17122 -10.17074 -10.15919 Alpha occ. eigenvalues -- -10.15833 -0.85351 -0.77598 -0.71238 -0.64219 Alpha occ. eigenvalues -- -0.57590 -0.54636 -0.49365 -0.47402 -0.44621 Alpha occ. eigenvalues -- -0.42786 -0.40267 -0.37441 -0.37321 -0.33062 Alpha occ. eigenvalues -- -0.32719 -0.24827 -0.23431 Alpha virt. eigenvalues -- 0.00653 0.01628 0.11600 0.12142 0.12738 Alpha virt. eigenvalues -- 0.13614 0.15973 0.18101 0.18514 0.19696 Alpha virt. eigenvalues -- 0.21043 0.21582 0.27959 0.31998 0.34642 Alpha virt. eigenvalues -- 0.36866 0.37669 0.51317 0.52828 0.54384 Alpha virt. eigenvalues -- 0.56739 0.58933 0.61684 0.64600 0.65491 Alpha virt. eigenvalues -- 0.65877 0.66474 0.68196 0.71241 0.74744 Alpha virt. eigenvalues -- 0.78829 0.84792 0.86861 0.87370 0.89146 Alpha virt. eigenvalues -- 0.90509 0.91723 0.92574 0.95817 0.97316 Alpha virt. eigenvalues -- 0.98832 1.00866 1.03104 1.10511 1.14015 Alpha virt. eigenvalues -- 1.19517 1.24095 1.32288 1.32991 1.51101 Alpha virt. eigenvalues -- 1.67587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191937 0.300955 -0.072374 -0.005360 -0.047048 0.365185 2 C 0.300955 5.172501 0.373780 -0.045292 -0.006787 -0.070327 3 C -0.072374 0.373780 4.898959 0.636184 -0.000165 -0.001320 4 C -0.005360 -0.045292 0.636184 5.010852 0.000180 0.004224 5 C -0.047048 -0.006787 -0.000165 0.000180 5.012754 0.640147 6 C 0.365185 -0.070327 -0.001320 0.004224 0.640147 4.891834 7 H 0.385360 -0.038600 0.009755 -0.000211 -0.011384 -0.060964 8 H -0.052246 0.369481 -0.047605 0.003503 -0.000010 0.011344 9 H -0.001772 -0.058089 0.369673 -0.037349 0.000004 -0.000479 10 H -0.000151 0.005611 -0.028512 0.362863 0.000001 -0.000101 11 H 0.005583 -0.000071 0.000013 0.000004 0.365690 -0.028796 12 H -0.055910 -0.001383 0.005433 0.000747 -0.036999 0.369916 13 H -0.011929 -0.000030 0.000037 -0.000005 0.376421 -0.043367 14 H -0.000031 -0.013034 -0.041757 0.378442 0.000067 0.000736 15 H 0.372662 -0.066065 -0.009317 0.000195 0.003824 -0.048505 16 H -0.056162 0.385807 -0.057802 -0.011456 0.005389 -0.006762 7 8 9 10 11 12 1 C 0.385360 -0.052246 -0.001772 -0.000151 0.005583 -0.055910 2 C -0.038600 0.369481 -0.058089 0.005611 -0.000071 -0.001383 3 C 0.009755 -0.047605 0.369673 -0.028512 0.000013 0.005433 4 C -0.000211 0.003503 -0.037349 0.362863 0.000004 0.000747 5 C -0.011384 -0.000010 0.000004 0.000001 0.365690 -0.036999 6 C -0.060964 0.011344 -0.000479 -0.000101 -0.028796 0.369916 7 H 0.610843 -0.011285 -0.000124 0.000007 0.000500 0.006597 8 H -0.011285 0.631710 -0.005585 -0.000363 0.000007 -0.000141 9 H -0.000124 -0.005585 0.602145 -0.004983 0.000000 0.000065 10 H 0.000007 -0.000363 -0.004983 0.586559 0.000000 0.000025 11 H 0.000500 0.000007 0.000000 0.000000 0.582703 -0.004998 12 H 0.006597 -0.000141 0.000065 0.000025 -0.004998 0.588546 13 H 0.007888 -0.000079 0.000000 0.000000 -0.039855 0.004710 14 H -0.000030 0.000338 0.004731 -0.039513 0.000001 0.000063 15 H -0.033359 -0.005194 0.004854 0.000024 -0.000367 -0.005257 16 H -0.005392 -0.033134 0.006606 0.000595 -0.000184 -0.000128 13 14 15 16 1 C -0.011929 -0.000031 0.372662 -0.056162 2 C -0.000030 -0.013034 -0.066065 0.385807 3 C 0.000037 -0.041757 -0.009317 -0.057802 4 C -0.000005 0.378442 0.000195 -0.011456 5 C 0.376421 0.000067 0.003824 0.005389 6 C -0.043367 0.000736 -0.048505 -0.006762 7 H 0.007888 -0.000030 -0.033359 -0.005392 8 H -0.000079 0.000338 -0.005194 -0.033134 9 H 0.000000 0.004731 0.004854 0.006606 10 H 0.000000 -0.039513 0.000024 0.000595 11 H -0.039855 0.000001 -0.000367 -0.000184 12 H 0.004710 0.000063 -0.005257 -0.000128 13 H 0.585200 0.000001 0.000319 0.000518 14 H 0.000001 0.575665 0.000056 0.007820 15 H 0.000319 0.000056 0.642817 0.011301 16 H 0.000518 0.007820 0.011301 0.613483 Mulliken atomic charges: 1 1 C -0.318700 2 C -0.308458 3 C -0.034982 4 C -0.297521 5 C -0.302083 6 C -0.022764 7 H 0.140398 8 H 0.139258 9 H 0.120305 10 H 0.117938 11 H 0.119770 12 H 0.128714 13 H 0.120169 14 H 0.126444 15 H 0.132010 16 H 0.139503 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046292 2 C -0.029698 3 C 0.085322 4 C -0.053138 5 C -0.062145 6 C 0.105950 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 730.2935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0985 Y= -0.4913 Z= 0.0936 Tot= 0.5098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8129 YY= -37.1995 ZZ= -37.9685 XY= -0.3987 XZ= 2.0060 YZ= 0.0967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4860 YY= 1.1275 ZZ= 0.3585 XY= -0.3987 XZ= 2.0060 YZ= 0.0967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6470 YYY= -1.0400 ZZZ= 0.4331 XYY= 0.7659 XXY= 3.2292 XXZ= 0.6629 XZZ= -0.4084 YZZ= -0.4946 YYZ= 0.0032 XYZ= -2.6545 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -723.6652 YYYY= -199.6945 ZZZZ= -97.3374 XXXY= -2.4633 XXXZ= 26.8430 YYYX= -2.5825 YYYZ= 0.8392 ZZZX= 2.3351 ZZZY= -0.1844 XXYY= -141.8661 XXZZ= -135.9538 YYZZ= -48.7912 XXYZ= 2.9652 YYXZ= -1.2591 ZZXY= 0.1276 N-N= 2.234722777069D+02 E-N=-9.901570117454D+02 KE= 2.339135646570D+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 -0.068213294 -0.009892473 -0.054482179 2 6 0.056135776 -0.062836325 0.007536803 3 6 0.026069998 0.048393714 0.109422331 4 6 -0.056085301 -0.030411534 -0.025106407 5 6 -0.040481183 -0.004240099 0.055518065 6 6 0.057827355 0.093687986 -0.049639254 7 1 -0.002368245 -0.010807589 -0.018510944 8 1 -0.000187669 -0.024405104 -0.006335490 9 1 0.005145003 0.003494350 -0.001166590 10 1 0.001967119 0.004003755 0.011219748 11 1 0.005261972 0.009470376 -0.004875555 12 1 0.004988925 -0.003383916 -0.004601707 13 1 0.004696261 -0.005856347 -0.009102622 14 1 0.010523329 0.003248374 -0.002068983 15 1 -0.027695280 -0.005011991 -0.003201484 16 1 0.022415235 -0.005453178 -0.004605733 ------------------------------------------------------------------- Cartesian Forces: Max 0.109422331 RMS 0.034460612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.127390403 RMS 0.025705876 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02157 0.02159 0.04808 Eigenvalues --- 0.04808 0.06527 0.06527 0.11021 0.11023 Eigenvalues --- 0.13792 0.13793 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22146 0.22146 0.33718 0.33726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46387 0.46432 0.46436 Eigenvalues --- 0.46488 0.46508 RFO step: Lambda=-8.64941075D-02 EMin= 2.14924765D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.07754008 RMS(Int)= 0.00152181 Iteration 2 RMS(Cart)= 0.00329699 RMS(Int)= 0.00005775 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00005768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.12739 0.00000 0.16757 0.16757 2.80404 R2 2.63584 0.09563 0.00000 0.12566 0.12566 2.76151 R3 2.02201 0.02063 0.00000 0.03258 0.03258 2.05459 R4 2.02201 0.02699 0.00000 0.04262 0.04262 2.06462 R5 2.63562 0.09667 0.00000 0.12699 0.12699 2.76261 R6 2.02201 0.02447 0.00000 0.03865 0.03865 2.06065 R7 2.02201 0.02220 0.00000 0.03506 0.03506 2.05707 R8 2.63697 -0.04950 0.00000 -0.06516 -0.06516 2.57181 R9 2.07809 -0.00591 0.00000 -0.01010 -0.01010 2.06799 R10 2.02201 0.01118 0.00000 0.01765 0.01765 2.03966 R11 2.02201 0.01094 0.00000 0.01727 0.01727 2.03928 R12 2.63643 -0.04960 0.00000 -0.06524 -0.06524 2.57118 R13 2.02201 0.01095 0.00000 0.01729 0.01729 2.03929 R14 2.02201 0.01148 0.00000 0.01813 0.01813 2.04014 R15 2.07795 -0.00702 0.00000 -0.01199 -0.01199 2.06596 A1 2.09437 -0.01745 0.00000 -0.03959 -0.03942 2.05495 A2 1.87078 0.00615 0.00000 0.01593 0.01603 1.88682 A3 1.87078 0.00629 0.00000 0.01568 0.01573 1.88651 A4 1.87078 0.00622 0.00000 0.01602 0.01615 1.88694 A5 1.87078 0.00545 0.00000 0.01279 0.01288 1.88367 A6 1.87699 -0.00641 0.00000 -0.02131 -0.02146 1.85552 A7 2.09455 -0.01611 0.00000 -0.03652 -0.03639 2.05816 A8 1.87074 0.00358 0.00000 0.00651 0.00657 1.87731 A9 1.87074 0.00683 0.00000 0.01872 0.01885 1.88960 A10 1.87074 0.00658 0.00000 0.01645 0.01642 1.88716 A11 1.87074 0.00521 0.00000 0.01393 0.01408 1.88482 A12 1.87696 -0.00585 0.00000 -0.01951 -0.01962 1.85734 A13 2.09429 0.02316 0.00000 0.05476 0.05476 2.14905 A14 2.09462 -0.00979 0.00000 -0.02212 -0.02212 2.07250 A15 2.09427 -0.01337 0.00000 -0.03264 -0.03264 2.06163 A16 2.09440 0.00455 0.00000 0.01338 0.01338 2.10777 A17 2.09440 0.00012 0.00000 0.00037 0.00037 2.09476 A18 2.09440 -0.00468 0.00000 -0.01375 -0.01375 2.08065 A19 2.09440 0.00446 0.00000 0.01310 0.01310 2.10750 A20 2.09440 0.00041 0.00000 0.00120 0.00120 2.09559 A21 2.09440 -0.00487 0.00000 -0.01430 -0.01431 2.08009 A22 2.09440 0.02043 0.00000 0.04829 0.04829 2.14269 A23 2.09453 -0.00787 0.00000 -0.01724 -0.01725 2.07729 A24 2.09426 -0.01256 0.00000 -0.03105 -0.03105 2.06321 D1 1.19642 -0.00045 0.00000 -0.00226 -0.00231 1.19411 D2 -2.95054 -0.00010 0.00000 -0.00080 -0.00079 -2.95133 D3 -0.93980 -0.00179 0.00000 -0.01103 -0.01098 -0.95078 D4 -2.95057 0.00069 0.00000 0.00467 0.00456 -2.94601 D5 -0.81435 0.00103 0.00000 0.00613 0.00608 -0.80826 D6 1.19639 -0.00065 0.00000 -0.00410 -0.00411 1.19228 D7 -0.93977 -0.00065 0.00000 -0.00453 -0.00454 -0.94430 D8 1.19646 -0.00031 0.00000 -0.00307 -0.00301 1.19345 D9 -3.07599 -0.00199 0.00000 -0.01330 -0.01320 -3.08920 D10 1.81602 0.00082 0.00000 0.00548 0.00546 1.82147 D11 -1.32603 0.00134 0.00000 0.00892 0.00891 -1.31712 D12 -0.32017 -0.00028 0.00000 -0.00140 -0.00135 -0.32153 D13 2.82097 0.00023 0.00000 0.00204 0.00210 2.82307 D14 -2.33098 0.00143 0.00000 0.00917 0.00913 -2.32185 D15 0.81016 0.00195 0.00000 0.01261 0.01258 0.82274 D16 -1.86768 -0.00162 0.00000 -0.00847 -0.00849 -1.87617 D17 1.27424 -0.00201 0.00000 -0.01103 -0.01106 1.26318 D18 2.27928 -0.00051 0.00000 -0.00509 -0.00501 2.27428 D19 -0.86198 -0.00089 0.00000 -0.00765 -0.00757 -0.86956 D20 0.26855 0.00050 0.00000 0.00263 0.00258 0.27113 D21 -2.87272 0.00012 0.00000 0.00007 0.00002 -2.87270 D22 -3.14153 -0.00023 0.00000 -0.00152 -0.00152 3.14014 D23 0.00006 -0.00065 0.00000 -0.00436 -0.00436 -0.00430 D24 -0.00026 0.00016 0.00000 0.00104 0.00104 0.00078 D25 3.14133 -0.00027 0.00000 -0.00180 -0.00181 3.13952 D26 3.14116 0.00043 0.00000 0.00286 0.00286 -3.13917 D27 0.00001 -0.00009 0.00000 -0.00058 -0.00057 -0.00056 D28 -0.00044 0.00091 0.00000 0.00608 0.00608 0.00564 D29 -3.14158 0.00039 0.00000 0.00264 0.00265 -3.13893 Item Value Threshold Converged? Maximum Force 0.127390 0.000450 NO RMS Force 0.025706 0.000300 NO Maximum Displacement 0.191071 0.001800 NO RMS Displacement 0.076996 0.001200 NO Predicted change in Energy=-4.390653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018478 1.521059 -0.086854 2 6 0 0.702080 0.727159 0.963942 3 6 0 0.437161 1.068124 2.360633 4 6 0 1.345940 1.691102 3.159499 5 6 0 1.197454 3.350605 -1.270805 6 6 0 0.411978 2.919271 -0.246968 7 1 0 0.164504 1.017603 -1.039377 8 1 0 0.433233 -0.318825 0.813203 9 1 0 -0.537545 0.814367 2.788565 10 1 0 1.109249 1.926258 4.185977 11 1 0 1.470207 4.391199 -1.356426 12 1 0 0.066487 3.654569 0.484595 13 1 0 1.553397 2.650491 -2.011526 14 1 0 2.317322 1.953602 2.769555 15 1 0 -1.055358 1.494670 0.112767 16 1 0 1.775871 0.795686 0.798938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483833 0.000000 3 C 2.524012 1.461912 0.000000 4 C 3.511393 2.482784 1.360944 0.000000 5 C 2.477693 3.481660 4.356042 4.733243 0.000000 6 C 1.461326 2.521074 3.197961 3.739612 1.360612 7 H 1.087240 2.094429 3.411299 4.413610 2.561922 8 H 2.089808 1.090451 2.078024 3.221482 4.288571 9 H 3.012741 2.207606 1.094335 2.110396 5.091287 10 H 4.428437 3.461955 2.126024 1.079341 5.640302 11 H 3.457894 4.404465 5.091811 5.263036 1.079148 12 H 2.209236 3.033724 3.216615 3.556306 2.110191 13 H 2.708497 3.643811 4.781803 5.263361 1.079594 14 H 3.691998 2.715402 2.118087 1.079141 4.419302 15 H 1.092552 2.098133 2.731750 3.884250 3.230159 16 H 2.097433 1.088554 2.074911 2.561027 3.338565 6 7 8 9 10 6 C 0.000000 7 H 2.074969 0.000000 8 H 3.407298 2.300067 0.000000 9 H 3.814009 3.897090 2.475599 0.000000 10 H 4.596004 5.387255 4.107676 2.429195 0.000000 11 H 2.125399 3.631326 5.288377 5.831444 6.076550 12 H 1.093257 3.047242 4.003791 3.706734 4.215998 13 H 2.118667 2.353810 4.248612 5.548357 6.255464 14 H 3.696249 4.474224 3.541331 3.073838 1.861837 15 H 2.076529 1.744446 2.448526 2.809063 4.632799 16 H 2.731984 2.454619 1.744997 3.051370 3.632438 11 12 13 14 15 11 H 0.000000 12 H 2.429488 0.000000 13 H 1.861758 3.074035 0.000000 14 H 4.866539 3.630508 4.891623 0.000000 15 H 4.114230 2.462104 3.557267 4.317883 0.000000 16 H 4.203183 3.345746 3.374687 2.348887 2.995876 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 -0.669037 -0.928230 0.241137 2 6 0 0.631900 -0.846103 -0.467791 3 6 0 1.747814 -0.200838 0.221815 4 6 0 2.225441 1.026194 -0.122325 5 6 0 -2.492887 0.674302 -0.253253 6 6 0 -1.398034 0.317180 0.471333 7 1 0 -1.316124 -1.600476 -0.316944 8 1 0 0.932684 -1.862881 -0.722304 9 1 0 2.224070 -0.724229 1.056567 10 1 0 3.051285 1.467649 0.414402 11 1 0 -3.005433 1.603454 -0.056953 12 1 0 -1.053035 0.996507 1.255362 13 1 0 -2.860866 0.024732 -1.033108 14 1 0 1.779835 1.568609 -0.941939 15 1 0 -0.497704 -1.401736 1.210729 16 1 0 0.474101 -0.326654 -1.411306 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0069124 1.9444625 1.6897666 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3950601275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913995. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549269934 A.U. after 13 cycles Convg = 0.5153D-08 -V/T = 2.0048 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 -0.031680505 -0.001940916 -0.018195372 2 6 0.023388493 -0.024822218 0.003938803 3 6 0.010370224 0.022949831 0.041309388 4 6 -0.023671685 -0.014466347 -0.014618485 5 6 -0.018306519 -0.005633484 0.024627238 6 6 0.025687497 0.035776703 -0.019064022 7 1 0.000016068 -0.004564696 -0.006476619 8 1 -0.000695376 -0.007778154 -0.002325268 9 1 0.000639191 0.000551233 -0.002952314 10 1 0.002200342 0.002225326 0.004332161 11 1 0.002936851 0.003287451 -0.003220278 12 1 0.000906948 -0.003353763 0.000307707 13 1 0.003220176 -0.000707815 -0.005574967 14 1 0.005658666 0.002420009 0.001228375 15 1 -0.008195097 -0.002421978 -0.000955266 16 1 0.007524727 -0.001521180 -0.002361081 ------------------------------------------------------------------- Cartesian Forces: Max 0.041309388 RMS 0.014102848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042863064 RMS 0.009164682 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.15D-02 DEPred=-4.39D-02 R= 9.46D-01 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0558D-01 Trust test= 9.46D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02157 0.02159 0.04939 Eigenvalues --- 0.04949 0.06531 0.06566 0.10762 0.10774 Eigenvalues --- 0.13633 0.13646 0.15849 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16059 0.21600 0.22000 Eigenvalues --- 0.22055 0.22390 0.33720 0.33737 0.37137 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37569 0.45862 0.46416 0.46461 Eigenvalues --- 0.46498 0.50463 RFO step: Lambda=-3.49676871D-03 EMin= 2.14926135D-02 Quartic linear search produced a step of 0.70944. Iteration 1 RMS(Cart)= 0.08878463 RMS(Int)= 0.00380491 Iteration 2 RMS(Cart)= 0.00757705 RMS(Int)= 0.00028065 Iteration 3 RMS(Cart)= 0.00003028 RMS(Int)= 0.00028011 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80404 0.04286 0.11888 -0.00563 0.11325 2.91729 R2 2.76151 0.03231 0.08915 -0.00374 0.08541 2.84692 R3 2.05459 0.00779 0.02311 0.00370 0.02682 2.08140 R4 2.06462 0.00794 0.03023 -0.00538 0.02485 2.08948 R5 2.76261 0.03205 0.09009 -0.00603 0.08406 2.84667 R6 2.06065 0.00795 0.02742 -0.00145 0.02597 2.08662 R7 2.05707 0.00768 0.02487 0.00080 0.02568 2.08274 R8 2.57181 -0.02037 -0.04623 -0.01141 -0.05764 2.51417 R9 2.06799 -0.00185 -0.00717 0.00058 -0.00659 2.06141 R10 2.03966 0.00412 0.01252 0.00156 0.01408 2.05374 R11 2.03928 0.00524 0.01225 0.00701 0.01926 2.05854 R12 2.57118 -0.01989 -0.04629 -0.00950 -0.05579 2.51539 R13 2.03929 0.00417 0.01226 0.00212 0.01439 2.05368 R14 2.04014 0.00535 0.01286 0.00666 0.01953 2.05966 R15 2.06596 -0.00234 -0.00851 0.00000 -0.00851 2.05744 A1 2.05495 -0.01132 -0.02796 -0.04669 -0.07422 1.98073 A2 1.88682 0.00312 0.01138 0.00486 0.01670 1.90352 A3 1.88651 0.00288 0.01116 0.00124 0.01278 1.89929 A4 1.88694 0.00422 0.01146 0.02087 0.03228 1.91922 A5 1.88367 0.00426 0.00914 0.02362 0.03255 1.91622 A6 1.85552 -0.00259 -0.01523 -0.00018 -0.01611 1.83941 A7 2.05816 -0.01120 -0.02581 -0.04956 -0.07505 1.98310 A8 1.87731 0.00207 0.00466 -0.00273 0.00206 1.87938 A9 1.88960 0.00365 0.01337 0.01145 0.02551 1.91510 A10 1.88716 0.00447 0.01165 0.01909 0.02991 1.91707 A11 1.88482 0.00395 0.00999 0.02312 0.03337 1.91820 A12 1.85734 -0.00235 -0.01392 0.00284 -0.01173 1.84561 A13 2.14905 0.00782 0.03885 0.00542 0.04426 2.19331 A14 2.07250 -0.00617 -0.01569 -0.03165 -0.04736 2.02514 A15 2.06163 -0.00165 -0.02316 0.02622 0.00304 2.06468 A16 2.10777 0.00228 0.00949 0.01033 0.01979 2.12757 A17 2.09476 0.00237 0.00026 0.02443 0.02467 2.11943 A18 2.08065 -0.00466 -0.00975 -0.03479 -0.04457 2.03608 A19 2.10750 0.00232 0.00929 0.01101 0.02027 2.12777 A20 2.09559 0.00255 0.00085 0.02546 0.02629 2.12188 A21 2.08009 -0.00487 -0.01015 -0.03650 -0.04668 2.03341 A22 2.14269 0.00741 0.03426 0.00868 0.04290 2.18559 A23 2.07729 -0.00590 -0.01223 -0.03433 -0.04661 2.03068 A24 2.06321 -0.00150 -0.02203 0.02561 0.00354 2.06674 D1 1.19411 -0.00018 -0.00164 -0.01060 -0.01250 1.18161 D2 -2.95133 -0.00048 -0.00056 -0.02266 -0.02295 -2.97427 D3 -0.95078 -0.00035 -0.00779 -0.01501 -0.02269 -0.97347 D4 -2.94601 -0.00015 0.00324 -0.01247 -0.00953 -2.95554 D5 -0.80826 -0.00044 0.00431 -0.02452 -0.01998 -0.82825 D6 1.19228 -0.00031 -0.00291 -0.01687 -0.01972 1.17256 D7 -0.94430 -0.00012 -0.00322 -0.00957 -0.01312 -0.95742 D8 1.19345 -0.00041 -0.00214 -0.02162 -0.02357 1.16988 D9 -3.08920 -0.00028 -0.00937 -0.01397 -0.02330 -3.11250 D10 1.82147 0.00069 0.00387 0.03640 0.04037 1.86184 D11 -1.31712 0.00098 0.00632 0.05169 0.05792 -1.25920 D12 -0.32153 0.00121 -0.00096 0.04640 0.04600 -0.27553 D13 2.82307 0.00150 0.00149 0.06169 0.06355 2.88662 D14 -2.32185 -0.00006 0.00648 0.02406 0.03015 -2.29170 D15 0.82274 0.00023 0.00892 0.03934 0.04770 0.87045 D16 -1.87617 -0.00102 -0.00602 -0.03525 -0.04137 -1.91754 D17 1.26318 -0.00120 -0.00785 -0.04376 -0.05160 1.21158 D18 2.27428 0.00056 -0.00355 -0.01176 -0.01485 2.25942 D19 -0.86956 0.00038 -0.00537 -0.02028 -0.02509 -0.89465 D20 0.27113 -0.00098 0.00183 -0.03660 -0.03528 0.23585 D21 -2.87270 -0.00116 0.00001 -0.04511 -0.04551 -2.91822 D22 3.14014 -0.00005 -0.00108 -0.00129 -0.00244 3.13770 D23 -0.00430 -0.00028 -0.00309 -0.01298 -0.01615 -0.02044 D24 0.00078 0.00013 0.00074 0.00725 0.00806 0.00883 D25 3.13952 -0.00010 -0.00128 -0.00444 -0.00564 3.13388 D26 -3.13917 0.00021 0.00203 0.01007 0.01223 -3.12694 D27 -0.00056 -0.00009 -0.00040 -0.00520 -0.00573 -0.00629 D28 0.00564 0.00044 0.00431 0.02162 0.02606 0.03170 D29 -3.13893 0.00014 0.00188 0.00635 0.00810 -3.13083 Item Value Threshold Converged? Maximum Force 0.042863 0.000450 NO RMS Force 0.009165 0.000300 NO Maximum Displacement 0.230506 0.001800 NO RMS Displacement 0.092198 0.001200 NO Predicted change in Energy=-6.777529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017478 1.470117 -0.124349 2 6 0 0.738127 0.658603 0.949761 3 6 0 0.460660 1.115851 2.358009 4 6 0 1.323167 1.741679 3.154560 5 6 0 1.184760 3.386717 -1.236085 6 6 0 0.451377 2.897233 -0.238912 7 1 0 0.083455 0.961962 -1.096325 8 1 0 0.447898 -0.400633 0.835631 9 1 0 -0.543068 0.917983 2.736599 10 1 0 1.055878 2.048236 4.162377 11 1 0 1.505138 4.424957 -1.257674 12 1 0 0.174952 3.563631 0.576492 13 1 0 1.482105 2.768198 -2.082819 14 1 0 2.340552 1.958686 2.831321 15 1 0 -1.098459 1.448628 0.107163 16 1 0 1.821394 0.695093 0.749968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543763 0.000000 3 C 2.552689 1.506395 0.000000 4 C 3.552790 2.525167 1.330441 0.000000 5 C 2.520851 3.524203 4.312617 4.690743 0.000000 6 C 1.506523 2.550810 3.149191 3.689306 1.331089 7 H 1.101430 2.169583 3.478274 4.496095 2.666804 8 H 2.153565 1.104192 2.148842 3.276130 4.379383 9 H 2.960763 2.213939 1.090849 2.082306 4.986206 10 H 4.456718 3.514677 2.116453 1.086792 5.563410 11 H 3.511961 4.432437 5.011415 5.167292 1.086761 12 H 2.216079 2.982563 3.040897 3.359217 2.082413 13 H 2.787359 3.768346 4.847118 5.339395 1.089927 14 H 3.812478 2.792535 2.113856 1.089333 4.463061 15 H 1.105703 2.169599 2.758242 3.903432 3.282316 16 H 2.178656 1.102141 2.148123 2.669389 3.405077 6 7 8 9 10 6 C 0.000000 7 H 2.148441 0.000000 8 H 3.468512 2.392057 0.000000 9 H 3.709449 3.884040 2.516831 0.000000 10 H 4.523004 5.457064 4.175385 2.422178 0.000000 11 H 2.117128 3.746939 5.365259 5.696335 5.935284 12 H 1.088752 3.094410 3.982090 3.490138 3.991368 13 H 2.116375 2.488349 4.430397 5.545395 6.300991 14 H 3.725075 4.638357 3.623714 3.067132 1.852057 15 H 2.149469 1.755605 2.518264 2.739338 4.630924 16 H 2.775653 2.549597 1.759103 3.096298 3.749874 11 12 13 14 15 11 H 0.000000 12 H 2.423932 0.000000 13 H 1.851012 3.068110 0.000000 14 H 4.847710 3.514245 5.053812 0.000000 15 H 4.183304 2.512983 3.632712 4.416785 0.000000 16 H 4.247650 3.312004 3.526693 2.489624 3.083270 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 -0.687789 -0.986460 0.278670 2 6 0 0.642872 -0.909813 -0.500221 3 6 0 1.726078 -0.157671 0.227910 4 6 0 2.207810 1.034154 -0.114959 5 6 0 -2.470814 0.719632 -0.235880 6 6 0 -1.376499 0.345607 0.423194 7 1 0 -1.357131 -1.703459 -0.222369 8 1 0 0.974307 -1.943888 -0.700416 9 1 0 2.130865 -0.642706 1.117202 10 1 0 2.990138 1.524075 0.458676 11 1 0 -2.916183 1.701507 -0.099431 12 1 0 -0.919189 1.053822 1.112164 13 1 0 -2.976096 0.048564 -0.930356 14 1 0 1.845642 1.560985 -0.996962 15 1 0 -0.491837 -1.416993 1.278082 16 1 0 0.469543 -0.454602 -1.488884 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5518397 1.9734864 1.6837398 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5592460204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914287. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558165147 A.U. after 13 cycles Convg = 0.4657D-08 -V/T = 2.0059 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 -0.006861320 0.000940514 -0.007082133 2 6 0.005710374 -0.007673986 0.002291361 3 6 -0.006887132 -0.004037198 -0.002866082 4 6 0.008460222 0.003474623 0.004839802 5 6 0.003809493 0.001628000 -0.008743778 6 6 -0.004501476 -0.000324203 0.006161723 7 1 0.002090596 0.001344375 0.001611863 8 1 -0.000514034 0.002059537 0.001889679 9 1 -0.001576523 -0.000287991 -0.001496260 10 1 0.000575504 0.000385723 -0.000573092 11 1 0.000310306 -0.000689549 -0.000313549 12 1 -0.000162194 -0.001053648 0.002138919 13 1 0.000383493 0.001171781 0.000611388 14 1 -0.000867002 0.000350753 0.001027768 15 1 0.002885459 0.000599354 0.000614707 16 1 -0.002855767 0.002111916 -0.000112314 ------------------------------------------------------------------- Cartesian Forces: Max 0.008743778 RMS 0.003476718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010441063 RMS 0.002134733 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.90D-03 DEPred=-6.78D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 3.10D-01 DXNew= 8.4853D-01 9.3105D-01 Trust test= 1.31D+00 RLast= 3.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02079 0.02149 0.02151 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02156 0.02158 0.05260 Eigenvalues --- 0.05267 0.06595 0.06626 0.10189 0.10192 Eigenvalues --- 0.13274 0.13299 0.15007 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16054 0.21044 0.21934 Eigenvalues --- 0.22002 0.22285 0.33720 0.33751 0.36995 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37239 0.37847 0.40922 0.46413 0.46483 Eigenvalues --- 0.46517 0.51093 RFO step: Lambda=-9.74550875D-04 EMin= 2.07888311D-02 Quartic linear search produced a step of -0.02113. Iteration 1 RMS(Cart)= 0.01751182 RMS(Int)= 0.00018207 Iteration 2 RMS(Cart)= 0.00020762 RMS(Int)= 0.00002475 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91729 0.00638 -0.00239 0.02191 0.01951 2.93680 R2 2.84692 0.00066 -0.00180 0.00781 0.00601 2.85293 R3 2.08140 -0.00185 -0.00057 -0.00295 -0.00352 2.07788 R4 2.08948 -0.00270 -0.00052 -0.00504 -0.00557 2.08391 R5 2.84667 0.00089 -0.00178 0.00825 0.00648 2.85315 R6 2.08662 -0.00203 -0.00055 -0.00334 -0.00388 2.08274 R7 2.08274 -0.00272 -0.00054 -0.00521 -0.00575 2.07699 R8 2.51417 0.01044 0.00122 0.01798 0.01919 2.53336 R9 2.06141 0.00099 0.00014 0.00233 0.00247 2.06387 R10 2.05374 -0.00056 -0.00030 -0.00047 -0.00077 2.05297 R11 2.05854 -0.00105 -0.00041 -0.00151 -0.00192 2.05662 R12 2.51539 0.00959 0.00118 0.01625 0.01742 2.53282 R13 2.05368 -0.00056 -0.00030 -0.00045 -0.00076 2.05292 R14 2.05966 -0.00104 -0.00041 -0.00145 -0.00187 2.05780 R15 2.05744 0.00100 0.00018 0.00224 0.00242 2.05986 A1 1.98073 0.00088 0.00157 -0.00276 -0.00122 1.97951 A2 1.90352 -0.00012 -0.00035 0.00148 0.00112 1.90464 A3 1.89929 -0.00099 -0.00027 -0.00687 -0.00716 1.89213 A4 1.91922 -0.00071 -0.00068 -0.00274 -0.00342 1.91580 A5 1.91622 -0.00026 -0.00069 -0.00146 -0.00217 1.91404 A6 1.83941 0.00122 0.00034 0.01355 0.01392 1.85332 A7 1.98310 0.00042 0.00159 -0.00477 -0.00321 1.97989 A8 1.87938 0.00068 -0.00004 0.00590 0.00584 1.88522 A9 1.91510 -0.00123 -0.00054 -0.00771 -0.00827 1.90683 A10 1.91707 -0.00122 -0.00063 -0.00778 -0.00838 1.90869 A11 1.91820 0.00031 -0.00071 0.00240 0.00167 1.91986 A12 1.84561 0.00109 0.00025 0.01329 0.01357 1.85918 A13 2.19331 -0.00118 -0.00093 -0.00199 -0.00293 2.19038 A14 2.02514 -0.00128 0.00100 -0.01129 -0.01029 2.01484 A15 2.06468 0.00246 -0.00006 0.01323 0.01316 2.07784 A16 2.12757 0.00021 -0.00042 0.00254 0.00206 2.12963 A17 2.11943 0.00082 -0.00052 0.00610 0.00552 2.12494 A18 2.03608 -0.00102 0.00094 -0.00835 -0.00747 2.02861 A19 2.12777 0.00014 -0.00043 0.00214 0.00165 2.12942 A20 2.12188 0.00081 -0.00056 0.00617 0.00554 2.12742 A21 2.03341 -0.00095 0.00099 -0.00800 -0.00708 2.02633 A22 2.18559 -0.00134 -0.00091 -0.00296 -0.00388 2.18171 A23 2.03068 -0.00122 0.00098 -0.01096 -0.00998 2.02070 A24 2.06674 0.00257 -0.00007 0.01380 0.01371 2.08045 D1 1.18161 0.00006 0.00026 -0.00609 -0.00580 1.17581 D2 -2.97427 -0.00073 0.00048 -0.01484 -0.01436 -2.98863 D3 -0.97347 0.00029 0.00048 0.00007 0.00054 -0.97293 D4 -2.95554 -0.00034 0.00020 -0.01045 -0.01023 -2.96577 D5 -0.82825 -0.00113 0.00042 -0.01920 -0.01878 -0.84703 D6 1.17256 -0.00011 0.00042 -0.00429 -0.00389 1.16867 D7 -0.95742 0.00052 0.00028 0.00271 0.00300 -0.95442 D8 1.16988 -0.00028 0.00050 -0.00604 -0.00556 1.16432 D9 -3.11250 0.00075 0.00049 0.00887 0.00934 -3.10316 D10 1.86184 0.00077 -0.00085 0.02632 0.02549 1.88733 D11 -1.25920 0.00091 -0.00122 0.03380 0.03256 -1.22665 D12 -0.27553 0.00083 -0.00097 0.02840 0.02743 -0.24810 D13 2.88662 0.00097 -0.00134 0.03587 0.03450 2.92112 D14 -2.29170 -0.00009 -0.00064 0.01444 0.01383 -2.27787 D15 0.87045 0.00005 -0.00101 0.02191 0.02090 0.89134 D16 -1.91754 0.00007 0.00087 -0.01371 -0.01284 -1.93038 D17 1.21158 -0.00003 0.00109 -0.01894 -0.01783 1.19375 D18 2.25942 -0.00020 0.00031 -0.01243 -0.01215 2.24727 D19 -0.89465 -0.00030 0.00053 -0.01766 -0.01714 -0.91179 D20 0.23585 -0.00100 0.00075 -0.02541 -0.02467 0.21118 D21 -2.91822 -0.00110 0.00096 -0.03064 -0.02966 -2.94787 D22 3.13770 -0.00038 0.00005 -0.01649 -0.01646 3.12124 D23 -0.02044 0.00011 0.00034 0.00440 0.00473 -0.01572 D24 0.00883 -0.00025 -0.00017 -0.01099 -0.01115 -0.00231 D25 3.13388 0.00024 0.00012 0.00990 0.01003 -3.13927 D26 -3.12694 0.00034 -0.00026 0.01499 0.01476 -3.11218 D27 -0.00629 0.00016 0.00012 0.00711 0.00720 0.00091 D28 0.03170 -0.00019 -0.00055 -0.00733 -0.00786 0.02384 D29 -3.13083 -0.00037 -0.00017 -0.01522 -0.01542 3.13694 Item Value Threshold Converged? Maximum Force 0.010441 0.000450 NO RMS Force 0.002135 0.000300 NO Maximum Displacement 0.048746 0.001800 NO RMS Displacement 0.017554 0.001200 NO Predicted change in Energy=-5.011379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015598 1.466762 -0.131425 2 6 0 0.740578 0.650370 0.953422 3 6 0 0.455571 1.114380 2.361623 4 6 0 1.328176 1.734619 3.168510 5 6 0 1.172878 3.396614 -1.254019 6 6 0 0.452170 2.898066 -0.239890 7 1 0 0.095780 0.964476 -1.103204 8 1 0 0.446978 -0.406960 0.850677 9 1 0 -0.559378 0.929596 2.720140 10 1 0 1.056322 2.061441 4.168266 11 1 0 1.506901 4.430233 -1.269497 12 1 0 0.190687 3.546868 0.596087 13 1 0 1.462079 2.786845 -2.108614 14 1 0 2.349516 1.942756 2.855493 15 1 0 -1.092682 1.445161 0.104149 16 1 0 1.820480 0.695713 0.754001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554089 0.000000 3 C 2.561535 1.509823 0.000000 4 C 3.573101 2.535248 1.340598 0.000000 5 C 2.529234 3.549865 4.335434 4.727062 0.000000 6 C 1.509703 2.561115 3.154269 3.706506 1.340310 7 H 1.099568 2.178104 3.486681 4.512146 2.664241 8 H 2.165488 1.102136 2.144180 3.276465 4.407250 9 H 2.952231 2.211142 1.092155 2.100466 4.988069 10 H 4.471019 3.525059 2.126450 1.086384 5.585468 11 H 3.520706 4.451515 5.028440 5.195593 1.086360 12 H 2.213293 2.969810 3.017330 3.345966 2.100040 13 H 2.799183 3.802782 4.877829 5.382672 1.088939 14 H 3.839533 2.806567 2.125356 1.088318 4.515115 15 H 1.102756 2.171129 2.757298 3.915948 3.284137 16 H 2.179376 1.099096 2.150047 2.674237 3.427302 6 7 8 9 10 6 C 0.000000 7 H 2.147346 0.000000 8 H 3.480311 2.412846 0.000000 9 H 3.695928 3.879228 2.508790 0.000000 10 H 4.527337 5.469403 4.179798 2.447168 0.000000 11 H 2.126049 3.745716 5.386744 5.695716 5.948400 12 H 1.090033 3.092789 3.970297 3.453160 3.964377 13 H 2.127068 2.489709 4.470819 5.554506 6.331673 14 H 3.754188 4.659145 3.627686 3.083258 1.846567 15 H 2.148456 1.761023 2.521549 2.719123 4.638434 16 H 2.776770 2.548732 1.764013 3.095824 3.755843 11 12 13 14 15 11 H 0.000000 12 H 2.448092 0.000000 13 H 1.845765 3.083744 0.000000 14 H 4.890100 3.512638 5.112962 0.000000 15 H 4.189915 2.511217 3.636378 4.434661 0.000000 16 H 4.259051 3.287894 3.563124 2.500252 3.077416 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 -0.694261 -0.988011 0.275549 2 6 0 0.649327 -0.914712 -0.502007 3 6 0 1.729426 -0.160017 0.235141 4 6 0 2.224989 1.034181 -0.119134 5 6 0 -2.490276 0.719479 -0.230250 6 6 0 -1.377801 0.350335 0.419797 7 1 0 -1.365810 -1.695838 -0.231454 8 1 0 0.989271 -1.945561 -0.693035 9 1 0 2.108502 -0.645054 1.137274 10 1 0 2.991268 1.536077 0.464944 11 1 0 -2.926859 1.706904 -0.109565 12 1 0 -0.894189 1.059663 1.091472 13 1 0 -3.006413 0.047843 -0.914572 14 1 0 1.877695 1.557532 -1.007912 15 1 0 -0.496318 -1.413135 1.273626 16 1 0 0.474426 -0.455960 -1.485353 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5366536 1.9527817 1.6671993 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8320075210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914287. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558705456 A.U. after 12 cycles Convg = 0.3849D-08 -V/T = 2.0062 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 -0.002937289 0.000994218 -0.003292620 2 6 0.002808852 -0.002648959 0.001947890 3 6 0.000893527 0.001125575 0.001092013 4 6 -0.000763364 -0.000826489 -0.001671631 5 6 -0.000932795 -0.001327208 0.000777202 6 6 0.000875281 0.000527822 -0.000666290 7 1 0.001326286 0.000307472 0.001175289 8 1 -0.000333755 0.001165916 0.000362211 9 1 -0.000045663 0.000489108 -0.000252266 10 1 -0.000057293 -0.000456815 -0.000081016 11 1 -0.000461526 -0.000060601 0.000040736 12 1 0.000683976 -0.000317249 0.000317296 13 1 -0.000435799 0.000140578 0.000438461 14 1 -0.000493632 -0.000348642 -0.000035291 15 1 0.001052099 0.000210845 -0.000058721 16 1 -0.001178907 0.001024428 -0.000093264 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292620 RMS 0.001134861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002690875 RMS 0.000666889 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.40D-04 DEPred=-5.01D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.4270D+00 3.1835D-01 Trust test= 1.08D+00 RLast= 1.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01551 0.02149 0.02151 0.02151 0.02153 Eigenvalues --- 0.02155 0.02156 0.02158 0.02271 0.05301 Eigenvalues --- 0.05314 0.06120 0.06617 0.10099 0.10149 Eigenvalues --- 0.13235 0.13285 0.15592 0.15945 0.15998 Eigenvalues --- 0.16000 0.16000 0.16036 0.21047 0.21927 Eigenvalues --- 0.21980 0.22048 0.33721 0.33770 0.35874 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37235 0.37254 0.41517 0.46412 0.46478 Eigenvalues --- 0.46713 0.64619 RFO step: Lambda=-2.84093349D-04 EMin= 1.55113250D-02 Quartic linear search produced a step of 0.11587. Iteration 1 RMS(Cart)= 0.02427237 RMS(Int)= 0.00026032 Iteration 2 RMS(Cart)= 0.00034769 RMS(Int)= 0.00001654 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93680 0.00154 0.00226 0.01009 0.01235 2.94916 R2 2.85293 -0.00113 0.00070 0.00049 0.00118 2.85411 R3 2.07788 -0.00105 -0.00041 -0.00316 -0.00356 2.07432 R4 2.08391 -0.00104 -0.00065 -0.00349 -0.00414 2.07977 R5 2.85315 -0.00080 0.00075 0.00135 0.00210 2.85525 R6 2.08274 -0.00106 -0.00045 -0.00325 -0.00370 2.07903 R7 2.07699 -0.00110 -0.00067 -0.00373 -0.00440 2.07259 R8 2.53336 -0.00269 0.00222 -0.00448 -0.00226 2.53111 R9 2.06387 -0.00012 0.00029 -0.00014 0.00014 2.06402 R10 2.05297 -0.00020 -0.00009 -0.00039 -0.00048 2.05248 R11 2.05662 -0.00052 -0.00022 -0.00150 -0.00172 2.05490 R12 2.53282 -0.00240 0.00202 -0.00404 -0.00202 2.53080 R13 2.05292 -0.00020 -0.00009 -0.00039 -0.00048 2.05244 R14 2.05780 -0.00054 -0.00022 -0.00153 -0.00175 2.05605 R15 2.05986 -0.00011 0.00028 -0.00015 0.00013 2.05999 A1 1.97951 -0.00023 -0.00014 -0.00445 -0.00462 1.97490 A2 1.90464 -0.00026 0.00013 -0.00255 -0.00242 1.90222 A3 1.89213 -0.00014 -0.00083 -0.00300 -0.00384 1.88829 A4 1.91580 0.00014 -0.00040 0.00064 0.00023 1.91603 A5 1.91404 0.00005 -0.00025 0.00007 -0.00021 1.91383 A6 1.85332 0.00049 0.00161 0.01024 0.01186 1.86518 A7 1.97989 -0.00014 -0.00037 -0.00435 -0.00474 1.97515 A8 1.88522 -0.00020 0.00068 -0.00172 -0.00106 1.88416 A9 1.90683 -0.00026 -0.00096 -0.00362 -0.00458 1.90225 A10 1.90869 -0.00002 -0.00097 -0.00195 -0.00293 1.90575 A11 1.91986 0.00015 0.00019 0.00205 0.00222 1.92208 A12 1.85918 0.00052 0.00157 0.01050 0.01208 1.87126 A13 2.19038 -0.00078 -0.00034 -0.00337 -0.00372 2.18666 A14 2.01484 0.00036 -0.00119 -0.00094 -0.00214 2.01271 A15 2.07784 0.00042 0.00153 0.00437 0.00589 2.08373 A16 2.12963 -0.00013 0.00024 -0.00006 0.00013 2.12976 A17 2.12494 -0.00022 0.00064 -0.00011 0.00048 2.12542 A18 2.02861 0.00034 -0.00087 0.00025 -0.00066 2.02794 A19 2.12942 -0.00013 0.00019 -0.00015 -0.00001 2.12941 A20 2.12742 -0.00021 0.00064 -0.00004 0.00055 2.12798 A21 2.02633 0.00034 -0.00082 0.00028 -0.00060 2.02573 A22 2.18171 -0.00095 -0.00045 -0.00449 -0.00494 2.17677 A23 2.02070 0.00041 -0.00116 -0.00070 -0.00186 2.01884 A24 2.08045 0.00055 0.00159 0.00525 0.00683 2.08729 D1 1.17581 -0.00003 -0.00067 -0.00428 -0.00494 1.17087 D2 -2.98863 -0.00029 -0.00166 -0.01077 -0.01242 -3.00105 D3 -0.97293 0.00007 0.00006 -0.00118 -0.00113 -0.97406 D4 -2.96577 -0.00020 -0.00119 -0.00841 -0.00958 -2.97535 D5 -0.84703 -0.00046 -0.00218 -0.01490 -0.01706 -0.86409 D6 1.16867 -0.00009 -0.00045 -0.00531 -0.00577 1.16290 D7 -0.95442 0.00017 0.00035 0.00075 0.00110 -0.95332 D8 1.16432 -0.00010 -0.00064 -0.00574 -0.00639 1.15794 D9 -3.10316 0.00027 0.00108 0.00384 0.00491 -3.09825 D10 1.88733 0.00053 0.00295 0.03411 0.03707 1.92439 D11 -1.22665 0.00046 0.00377 0.03178 0.03556 -1.19109 D12 -0.24810 0.00093 0.00318 0.04005 0.04324 -0.20486 D13 2.92112 0.00085 0.00400 0.03773 0.04173 2.96284 D14 -2.27787 0.00023 0.00160 0.02727 0.02887 -2.24900 D15 0.89134 0.00015 0.00242 0.02494 0.02736 0.91870 D16 -1.93038 -0.00041 -0.00149 -0.02430 -0.02577 -1.95615 D17 1.19375 -0.00032 -0.00207 -0.02069 -0.02275 1.17100 D18 2.24727 -0.00004 -0.00141 -0.01782 -0.01923 2.22803 D19 -0.91179 0.00005 -0.00199 -0.01422 -0.01621 -0.92800 D20 0.21118 -0.00074 -0.00286 -0.03057 -0.03343 0.17775 D21 -2.94787 -0.00065 -0.00344 -0.02696 -0.03041 -2.97828 D22 3.12124 0.00036 -0.00191 0.01557 0.01367 3.13491 D23 -0.01572 -0.00009 0.00055 -0.00407 -0.00352 -0.01924 D24 -0.00231 0.00027 -0.00129 0.01190 0.01061 0.00830 D25 -3.13927 -0.00018 0.00116 -0.00774 -0.00658 3.13733 D26 -3.11218 -0.00034 0.00171 -0.01481 -0.01309 -3.12528 D27 0.00091 -0.00027 0.00083 -0.01250 -0.01167 -0.01075 D28 0.02384 0.00013 -0.00091 0.00593 0.00502 0.02885 D29 3.13694 0.00021 -0.00179 0.00823 0.00645 -3.13980 Item Value Threshold Converged? Maximum Force 0.002691 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.081919 0.001800 NO RMS Displacement 0.024312 0.001200 NO Predicted change in Energy=-1.474181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005208 1.464970 -0.137638 2 6 0 0.747419 0.649929 0.960003 3 6 0 0.449000 1.125340 2.362802 4 6 0 1.324713 1.726508 3.178723 5 6 0 1.158738 3.400926 -1.267265 6 6 0 0.463170 2.897211 -0.239635 7 1 0 0.121775 0.962799 -1.105423 8 1 0 0.448466 -0.404511 0.864222 9 1 0 -0.575889 0.962023 2.703241 10 1 0 1.050749 2.052977 4.177739 11 1 0 1.486576 4.436161 -1.288125 12 1 0 0.221980 3.534657 0.611137 13 1 0 1.418729 2.799516 -2.135876 14 1 0 2.355284 1.904990 2.881191 15 1 0 -1.080703 1.442888 0.094896 16 1 0 1.825658 0.700557 0.765727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560627 0.000000 3 C 2.563953 1.510932 0.000000 4 C 3.582645 2.532787 1.339404 0.000000 5 C 2.525620 3.563410 4.342742 4.753739 0.000000 6 C 1.510330 2.563241 3.148397 3.714562 1.339242 7 H 1.097682 2.180665 3.487417 4.514888 2.654421 8 H 2.168986 1.100177 2.141538 3.265879 4.419171 9 H 2.940958 2.210753 1.092232 2.103048 4.972133 10 H 4.481438 3.523405 2.125232 1.086127 5.610410 11 H 3.518099 4.464973 5.036603 5.226964 1.086105 12 H 2.212664 2.952871 2.987419 3.328351 2.103281 13 H 2.793128 3.828296 4.897075 5.422651 1.088014 14 H 3.857314 2.802030 2.123794 1.087408 4.569380 15 H 1.100567 2.172377 2.753946 3.921282 3.271772 16 H 2.180015 1.096770 2.150878 2.669470 3.445262 6 7 8 9 10 6 C 0.000000 7 H 2.146646 0.000000 8 H 3.481391 2.419869 0.000000 9 H 3.672209 3.872036 2.509723 0.000000 10 H 4.535545 5.473873 4.169099 2.451587 0.000000 11 H 2.124867 3.736349 5.398368 5.679297 5.978728 12 H 1.090101 3.093714 3.953781 3.410564 3.950049 13 H 2.125646 2.473349 4.495307 5.547247 6.368239 14 H 3.782083 4.665767 3.610805 3.084255 1.845196 15 H 2.147210 1.765560 2.518551 2.699913 4.645956 16 H 2.773520 2.544246 1.768483 3.096733 3.751180 11 12 13 14 15 11 H 0.000000 12 H 2.453387 0.000000 13 H 1.844422 3.085242 0.000000 14 H 4.954259 3.515671 5.181532 0.000000 15 H 4.178918 2.517734 3.614408 4.447806 0.000000 16 H 4.276450 3.260030 3.604236 2.491255 3.073759 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 -0.701042 -0.983804 0.271683 2 6 0 0.654036 -0.915423 -0.499449 3 6 0 1.725606 -0.156360 0.247863 4 6 0 2.240312 1.023032 -0.123777 5 6 0 -2.502383 0.715394 -0.224954 6 6 0 -1.376004 0.360556 0.406654 7 1 0 -1.370054 -1.685323 -0.243294 8 1 0 0.996656 -1.946023 -0.675133 9 1 0 2.077571 -0.628879 1.167546 10 1 0 3.006933 1.526044 0.458412 11 1 0 -2.942428 1.701319 -0.106895 12 1 0 -0.872353 1.079013 1.053551 13 1 0 -3.036735 0.028423 -0.877881 14 1 0 1.921233 1.525949 -1.033568 15 1 0 -0.507046 -1.402587 1.270800 16 1 0 0.483076 -0.458308 -1.481652 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6000585 1.9397852 1.6596370 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7598191996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914287. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558907473 A.U. after 12 cycles Convg = 0.3779D-08 -V/T = 2.0061 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 0.000384684 0.000753758 0.000262095 2 6 -0.000703016 0.000898726 0.001058339 3 6 0.000913514 0.000205547 -0.000848217 4 6 -0.000601069 -0.001173824 0.000036970 5 6 -0.001351762 0.000340440 0.000203757 6 6 0.000120541 -0.001245739 -0.000297496 7 1 0.000534026 -0.000137163 0.000273363 8 1 0.000102720 -0.000006801 -0.000181416 9 1 0.000204003 0.000586531 0.000088550 10 1 -0.000231640 0.000075429 -0.000047028 11 1 0.000071063 0.000031838 0.000241494 12 1 0.000831088 -0.000056306 -0.000054863 13 1 -0.000012431 -0.000343248 0.000195477 14 1 -0.000049517 0.000024431 -0.000380260 15 1 -0.000292422 -0.000142956 -0.000495513 16 1 0.000080220 0.000189338 -0.000055251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351762 RMS 0.000510767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001329915 RMS 0.000390631 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.02D-04 DEPred=-1.47D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.4270D+00 3.5282D-01 Trust test= 1.37D+00 RLast= 1.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00656 0.02149 0.02151 0.02152 0.02153 Eigenvalues --- 0.02155 0.02158 0.02161 0.02536 0.05354 Eigenvalues --- 0.05366 0.06642 0.06868 0.10060 0.10087 Eigenvalues --- 0.13229 0.13414 0.15838 0.15971 0.15998 Eigenvalues --- 0.16000 0.16000 0.16891 0.20953 0.21986 Eigenvalues --- 0.22007 0.22833 0.33721 0.33806 0.37056 Eigenvalues --- 0.37173 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37242 0.38337 0.44109 0.46334 0.46416 Eigenvalues --- 0.46573 0.65758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.09092718D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61606 -0.61606 Iteration 1 RMS(Cart)= 0.03518212 RMS(Int)= 0.00052831 Iteration 2 RMS(Cart)= 0.00069499 RMS(Int)= 0.00002006 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94916 -0.00079 0.00761 0.00305 0.01066 2.95981 R2 2.85411 -0.00133 0.00073 -0.00185 -0.00112 2.85299 R3 2.07432 -0.00012 -0.00220 -0.00080 -0.00300 2.07132 R4 2.07977 0.00018 -0.00255 -0.00001 -0.00256 2.07721 R5 2.85525 -0.00120 0.00129 -0.00136 -0.00007 2.85518 R6 2.07903 -0.00001 -0.00228 -0.00040 -0.00269 2.07635 R7 2.07259 0.00010 -0.00271 -0.00043 -0.00313 2.06946 R8 2.53111 -0.00130 -0.00139 -0.00013 -0.00152 2.52959 R9 2.06402 -0.00025 0.00009 -0.00064 -0.00055 2.06347 R10 2.05248 0.00004 -0.00030 0.00018 -0.00011 2.05237 R11 2.05490 0.00006 -0.00106 0.00010 -0.00096 2.05395 R12 2.53080 -0.00115 -0.00124 -0.00006 -0.00131 2.52950 R13 2.05244 0.00005 -0.00030 0.00023 -0.00007 2.05237 R14 2.05605 0.00003 -0.00108 0.00001 -0.00107 2.05498 R15 2.05999 -0.00026 0.00008 -0.00072 -0.00064 2.05935 A1 1.97490 -0.00001 -0.00284 -0.00094 -0.00381 1.97109 A2 1.90222 -0.00012 -0.00149 -0.00157 -0.00307 1.89916 A3 1.88829 0.00002 -0.00236 -0.00073 -0.00310 1.88519 A4 1.91603 0.00006 0.00014 -0.00025 -0.00014 1.91589 A5 1.91383 0.00006 -0.00013 0.00137 0.00121 1.91504 A6 1.86518 0.00000 0.00730 0.00230 0.00961 1.87479 A7 1.97515 0.00022 -0.00292 0.00023 -0.00271 1.97244 A8 1.88416 -0.00038 -0.00065 -0.00318 -0.00385 1.88032 A9 1.90225 0.00009 -0.00282 0.00003 -0.00279 1.89946 A10 1.90575 0.00018 -0.00181 0.00079 -0.00105 1.90470 A11 1.92208 -0.00017 0.00137 -0.00034 0.00101 1.92309 A12 1.87126 0.00005 0.00744 0.00256 0.01000 1.88126 A13 2.18666 0.00002 -0.00229 0.00030 -0.00199 2.18467 A14 2.01271 0.00037 -0.00132 0.00066 -0.00066 2.01204 A15 2.08373 -0.00039 0.00363 -0.00095 0.00267 2.08641 A16 2.12976 -0.00004 0.00008 0.00045 0.00047 2.13023 A17 2.12542 -0.00032 0.00030 -0.00150 -0.00126 2.12416 A18 2.02794 0.00037 -0.00041 0.00131 0.00085 2.02879 A19 2.12941 -0.00001 0.00000 0.00061 0.00054 2.12996 A20 2.12798 -0.00036 0.00034 -0.00179 -0.00152 2.12646 A21 2.02573 0.00037 -0.00037 0.00146 0.00103 2.02676 A22 2.17677 0.00001 -0.00305 0.00001 -0.00303 2.17373 A23 2.01884 0.00036 -0.00114 0.00066 -0.00048 2.01836 A24 2.08729 -0.00037 0.00421 -0.00069 0.00352 2.09080 D1 1.17087 -0.00004 -0.00304 -0.00308 -0.00612 1.16475 D2 -3.00105 0.00006 -0.00765 -0.00414 -0.01179 -3.01284 D3 -0.97406 -0.00004 -0.00069 -0.00283 -0.00353 -0.97758 D4 -2.97535 -0.00007 -0.00590 -0.00518 -0.01107 -2.98643 D5 -0.86409 0.00003 -0.01051 -0.00624 -0.01674 -0.88083 D6 1.16290 -0.00006 -0.00355 -0.00493 -0.00848 1.15442 D7 -0.95332 -0.00012 0.00067 -0.00368 -0.00302 -0.95634 D8 1.15794 -0.00002 -0.00393 -0.00475 -0.00869 1.14925 D9 -3.09825 -0.00012 0.00302 -0.00343 -0.00042 -3.09868 D10 1.92439 0.00039 0.02283 0.03617 0.05901 1.98340 D11 -1.19109 0.00038 0.02190 0.03702 0.05893 -1.13216 D12 -0.20486 0.00052 0.02664 0.03903 0.06567 -0.13919 D13 2.96284 0.00051 0.02571 0.03987 0.06559 3.02843 D14 -2.24900 0.00046 0.01778 0.03558 0.05336 -2.19564 D15 0.91870 0.00044 0.01685 0.03643 0.05328 0.97198 D16 -1.95615 -0.00041 -0.01588 -0.02528 -0.04115 -1.99730 D17 1.17100 -0.00039 -0.01402 -0.02531 -0.03932 1.13168 D18 2.22803 -0.00020 -0.01185 -0.02195 -0.03380 2.19424 D19 -0.92800 -0.00018 -0.00999 -0.02197 -0.03196 -0.95997 D20 0.17775 -0.00027 -0.02059 -0.02533 -0.04593 0.13183 D21 -2.97828 -0.00025 -0.01873 -0.02535 -0.04409 -3.02238 D22 3.13491 -0.00011 0.00842 -0.01346 -0.00504 3.12987 D23 -0.01924 0.00016 -0.00217 0.01295 0.01078 -0.00846 D24 0.00830 -0.00014 0.00654 -0.01345 -0.00692 0.00138 D25 3.13733 0.00014 -0.00405 0.01296 0.00891 -3.13695 D26 -3.12528 0.00013 -0.00807 0.01436 0.00629 -3.11899 D27 -0.01075 0.00015 -0.00719 0.01350 0.00632 -0.00443 D28 0.02885 -0.00016 0.00309 -0.01336 -0.01027 0.01858 D29 -3.13980 -0.00014 0.00397 -0.01422 -0.01024 3.13314 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.119091 0.001800 NO RMS Displacement 0.035224 0.001200 NO Predicted change in Energy=-1.182865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010287 1.462045 -0.144568 2 6 0 0.755934 0.651406 0.969013 3 6 0 0.442360 1.138610 2.364400 4 6 0 1.321832 1.706287 3.198740 5 6 0 1.128441 3.411264 -1.290524 6 6 0 0.476843 2.894599 -0.241622 7 1 0 0.157203 0.958236 -1.106868 8 1 0 0.451501 -0.400396 0.877928 9 1 0 -0.595247 1.012338 2.680250 10 1 0 1.038147 2.048466 4.189688 11 1 0 1.463921 4.444061 -1.308613 12 1 0 0.273423 3.516895 0.629556 13 1 0 1.355709 2.818444 -2.173393 14 1 0 2.361834 1.853063 2.919084 15 1 0 -1.065601 1.436647 0.079247 16 1 0 1.833871 0.704976 0.783399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566266 0.000000 3 C 2.566363 1.510894 0.000000 4 C 3.599655 2.530750 1.338600 0.000000 5 C 2.522486 3.586235 4.358226 4.806021 0.000000 6 C 1.509737 2.564263 3.142616 3.736600 1.338551 7 H 1.096097 2.182179 3.487628 4.522632 2.644690 8 H 2.169990 1.098756 2.139678 3.252962 4.437250 9 H 2.923783 2.210044 1.091941 2.103708 4.949040 10 H 4.492901 3.521955 2.124730 1.086067 5.647839 11 H 3.515746 4.480296 5.045852 5.275588 1.086068 12 H 2.211542 2.925589 2.948638 3.313332 2.104500 13 H 2.786774 3.864000 4.924186 5.486151 1.087448 14 H 3.881834 2.797440 2.121909 1.086902 4.655110 15 H 1.099215 2.174000 2.754033 3.937483 3.254106 16 H 2.181681 1.095112 2.150327 2.664335 3.481779 6 7 8 9 10 6 C 0.000000 7 H 2.144837 0.000000 8 H 3.480090 2.423202 0.000000 9 H 3.637255 3.861525 2.517909 0.000000 10 H 4.546153 5.478884 4.160389 2.453556 0.000000 11 H 2.124529 3.728162 5.410612 5.650480 6.012609 12 H 1.089763 3.094417 3.929195 3.351528 3.926273 13 H 2.123663 2.456475 4.526487 5.534086 6.417359 14 H 3.824663 4.676473 3.590790 3.083535 1.845200 15 H 2.146558 1.769462 2.512811 2.677030 4.657875 16 H 2.772479 2.539383 1.772493 3.097278 3.747125 11 12 13 14 15 11 H 0.000000 12 H 2.456302 0.000000 13 H 1.844501 3.084753 0.000000 14 H 5.039141 3.517348 5.279921 0.000000 15 H 4.167634 2.534414 3.584200 4.470502 0.000000 16 H 4.300481 3.219558 3.665788 2.481532 3.072150 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 -0.709701 -0.975968 0.264763 2 6 0 0.659882 -0.915018 -0.492678 3 6 0 1.720383 -0.150796 0.265017 4 6 0 2.270841 1.003102 -0.131678 5 6 0 -2.525466 0.708644 -0.212746 6 6 0 -1.375854 0.373473 0.385394 7 1 0 -1.373785 -1.671625 -0.261054 8 1 0 1.002259 -1.947340 -0.648740 9 1 0 2.030507 -0.597843 1.211752 10 1 0 3.023802 1.515843 0.459665 11 1 0 -2.958517 1.699769 -0.114349 12 1 0 -0.845230 1.109050 0.989503 13 1 0 -3.078217 0.003621 -0.829148 14 1 0 1.985279 1.481079 -1.065138 15 1 0 -0.526083 -1.389899 1.266371 16 1 0 0.499479 -0.463278 -1.477295 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7113111 1.9159994 1.6452348 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6184527598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914287. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559059976 A.U. after 12 cycles Convg = 0.3554D-08 -V/T = 2.0061 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 0.002919059 0.000293192 0.003336333 2 6 -0.003451856 0.003461489 -0.000222445 3 6 0.000912420 -0.000410557 -0.001737787 4 6 -0.000806519 0.000198685 0.000343891 5 6 -0.000033511 0.000762086 0.000603527 6 6 -0.000286694 -0.001905206 -0.000393605 7 1 -0.000246855 -0.000510319 -0.000550392 8 1 0.000577329 -0.000978956 -0.000428269 9 1 0.000132117 0.000387344 0.000360154 10 1 -0.000093870 -0.000222141 0.000125215 11 1 -0.000226229 0.000157505 0.000021407 12 1 0.000579167 0.000261541 -0.000091870 13 1 -0.000187678 -0.000324951 -0.000299119 14 1 0.000400799 -0.000203836 -0.000196362 15 1 -0.001178782 -0.000413382 -0.000799941 16 1 0.000991104 -0.000552495 -0.000070737 ------------------------------------------------------------------- Cartesian Forces: Max 0.003461489 RMS 0.001120361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002808784 RMS 0.000530424 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.53D-04 DEPred=-1.18D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.4270D+00 5.4058D-01 Trust test= 1.29D+00 RLast= 1.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00340 0.02149 0.02151 0.02152 0.02155 Eigenvalues --- 0.02155 0.02157 0.02164 0.02947 0.05391 Eigenvalues --- 0.05401 0.06665 0.07712 0.10036 0.10162 Eigenvalues --- 0.13199 0.13395 0.15750 0.15997 0.16000 Eigenvalues --- 0.16000 0.16018 0.16741 0.20995 0.22010 Eigenvalues --- 0.22022 0.23563 0.33721 0.33808 0.37045 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37237 Eigenvalues --- 0.37254 0.39521 0.45767 0.46414 0.46502 Eigenvalues --- 0.54124 0.61392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.58359259D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18250 0.15595 -0.33845 Iteration 1 RMS(Cart)= 0.03626322 RMS(Int)= 0.00049032 Iteration 2 RMS(Cart)= 0.00069431 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95981 -0.00281 0.00613 -0.00228 0.00384 2.96366 R2 2.85299 -0.00103 0.00020 -0.00233 -0.00214 2.85085 R3 2.07132 0.00069 -0.00175 0.00068 -0.00107 2.07025 R4 2.07721 0.00100 -0.00187 0.00144 -0.00042 2.07679 R5 2.85518 -0.00121 0.00070 -0.00241 -0.00172 2.85346 R6 2.07635 0.00081 -0.00174 0.00107 -0.00068 2.07567 R7 2.06946 0.00096 -0.00206 0.00118 -0.00088 2.06858 R8 2.52959 -0.00026 -0.00104 0.00133 0.00029 2.52987 R9 2.06347 -0.00007 -0.00005 -0.00007 -0.00012 2.06335 R10 2.05237 0.00007 -0.00018 0.00003 -0.00015 2.05222 R11 2.05395 0.00040 -0.00076 0.00060 -0.00016 2.05379 R12 2.52950 -0.00024 -0.00092 0.00122 0.00030 2.52980 R13 2.05237 0.00008 -0.00018 0.00007 -0.00011 2.05226 R14 2.05498 0.00038 -0.00079 0.00052 -0.00027 2.05471 R15 2.05935 -0.00003 -0.00007 0.00000 -0.00007 2.05928 A1 1.97109 0.00018 -0.00226 0.00138 -0.00090 1.97019 A2 1.89916 0.00004 -0.00138 -0.00022 -0.00160 1.89755 A3 1.88519 0.00012 -0.00186 0.00025 -0.00162 1.88358 A4 1.91589 -0.00001 0.00005 -0.00024 -0.00021 1.91568 A5 1.91504 0.00005 0.00015 0.00141 0.00154 1.91658 A6 1.87479 -0.00042 0.00577 -0.00281 0.00295 1.87774 A7 1.97244 0.00023 -0.00210 0.00170 -0.00042 1.97201 A8 1.88032 -0.00020 -0.00106 -0.00144 -0.00252 1.87780 A9 1.89946 0.00034 -0.00206 0.00152 -0.00054 1.89892 A10 1.90470 0.00027 -0.00118 0.00159 0.00039 1.90509 A11 1.92309 -0.00023 0.00093 -0.00076 0.00016 1.92325 A12 1.88126 -0.00042 0.00591 -0.00286 0.00306 1.88432 A13 2.18467 0.00048 -0.00162 0.00131 -0.00031 2.18435 A14 2.01204 0.00028 -0.00084 0.00122 0.00037 2.01241 A15 2.08641 -0.00076 0.00248 -0.00249 -0.00001 2.08639 A16 2.13023 -0.00006 0.00013 -0.00011 0.00001 2.13023 A17 2.12416 -0.00016 -0.00007 -0.00089 -0.00097 2.12319 A18 2.02879 0.00022 -0.00007 0.00102 0.00094 2.02973 A19 2.12996 -0.00003 0.00010 0.00008 0.00016 2.13012 A20 2.12646 -0.00021 -0.00009 -0.00125 -0.00135 2.12511 A21 2.02676 0.00023 -0.00001 0.00120 0.00117 2.02793 A22 2.17373 0.00065 -0.00223 0.00177 -0.00046 2.17327 A23 2.01836 0.00018 -0.00072 0.00086 0.00014 2.01850 A24 2.09080 -0.00084 0.00295 -0.00254 0.00041 2.09121 D1 1.16475 -0.00004 -0.00279 -0.00206 -0.00485 1.15990 D2 -3.01284 0.00029 -0.00636 0.00001 -0.00634 -3.01919 D3 -0.97758 -0.00014 -0.00103 -0.00335 -0.00438 -0.98196 D4 -2.98643 0.00010 -0.00526 -0.00161 -0.00686 -2.99329 D5 -0.88083 0.00043 -0.00883 0.00047 -0.00835 -0.88919 D6 1.15442 0.00000 -0.00350 -0.00289 -0.00639 1.14804 D7 -0.95634 -0.00031 -0.00018 -0.00491 -0.00509 -0.96143 D8 1.14925 0.00002 -0.00375 -0.00283 -0.00658 1.14267 D9 -3.09868 -0.00041 0.00158 -0.00619 -0.00462 -3.10329 D10 1.98340 0.00032 0.02331 0.03203 0.05535 2.03874 D11 -1.13216 0.00023 0.02279 0.02837 0.05116 -1.08101 D12 -0.13919 0.00015 0.02662 0.03154 0.05816 -0.08103 D13 3.02843 0.00006 0.02609 0.02788 0.05398 3.08240 D14 -2.19564 0.00064 0.01951 0.03427 0.05377 -2.14188 D15 0.97198 0.00054 0.01898 0.03060 0.04958 1.02156 D16 -1.99730 -0.00034 -0.01623 -0.02166 -0.03789 -2.03519 D17 1.13168 -0.00026 -0.01488 -0.01814 -0.03301 1.09868 D18 2.19424 -0.00041 -0.01268 -0.02203 -0.03471 2.15953 D19 -0.95997 -0.00033 -0.01132 -0.01851 -0.02983 -0.98979 D20 0.13183 0.00008 -0.01970 -0.01906 -0.03876 0.09306 D21 -3.02238 0.00016 -0.01834 -0.01554 -0.03388 -3.05626 D22 3.12987 0.00024 0.00371 0.00681 0.01052 3.14039 D23 -0.00846 -0.00013 0.00078 -0.00231 -0.00154 -0.00999 D24 0.00138 0.00015 0.00233 0.00312 0.00545 0.00683 D25 -3.13695 -0.00022 -0.00060 -0.00601 -0.00661 3.13963 D26 -3.11899 -0.00026 -0.00328 -0.00730 -0.01058 -3.12957 D27 -0.00443 -0.00014 -0.00280 -0.00344 -0.00624 -0.01067 D28 0.01858 0.00011 -0.00018 0.00138 0.00121 0.01979 D29 3.13314 0.00023 0.00031 0.00524 0.00555 3.13869 Item Value Threshold Converged? Maximum Force 0.002809 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.119488 0.001800 NO RMS Displacement 0.036269 0.001200 NO Predicted change in Energy=-7.978215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028266 1.460469 -0.149451 2 6 0 0.762806 0.655846 0.978643 3 6 0 0.436150 1.153702 2.366263 4 6 0 1.317140 1.689047 3.220380 5 6 0 1.103943 3.420615 -1.314661 6 6 0 0.493571 2.892220 -0.246770 7 1 0 0.190595 0.952407 -1.106378 8 1 0 0.455068 -0.394916 0.891026 9 1 0 -0.611139 1.060911 2.660838 10 1 0 1.026108 2.032499 4.208665 11 1 0 1.432431 4.455509 -1.337232 12 1 0 0.322996 3.504865 0.638143 13 1 0 1.292479 2.837563 -2.212847 14 1 0 2.367717 1.796150 2.963489 15 1 0 -1.049724 1.432737 0.062562 16 1 0 1.842051 0.707316 0.803048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568299 0.000000 3 C 2.566961 1.509984 0.000000 4 C 3.615136 2.529857 1.338752 0.000000 5 C 2.521303 3.608263 4.374248 4.859052 0.000000 6 C 1.508606 2.564273 3.139058 3.761253 1.338710 7 H 1.095531 2.182358 3.487127 4.531289 2.640007 8 H 2.169610 1.098398 2.138901 3.242215 4.454702 9 H 2.909675 2.209430 1.091878 2.103783 4.930953 10 H 4.507336 3.521015 2.124802 1.085987 5.695618 11 H 3.514651 4.499902 5.060671 5.332770 1.086011 12 H 2.210594 2.902806 2.920132 3.309602 2.104857 13 H 2.784282 3.902057 4.953477 5.553346 1.087305 14 H 3.908466 2.795648 2.121408 1.086819 4.747481 15 H 1.098991 2.174403 2.755489 3.954688 3.238315 16 H 2.182730 1.094648 2.149293 2.661358 3.520154 6 7 8 9 10 6 C 0.000000 7 H 2.143268 0.000000 8 H 3.478696 2.423809 0.000000 9 H 3.609469 3.853111 2.527541 0.000000 10 H 4.568766 5.487656 4.150320 2.453635 0.000000 11 H 2.124720 3.723866 5.426509 5.628857 6.065728 12 H 1.089726 3.094500 3.910203 3.307085 3.925666 13 H 2.122898 2.447904 4.558969 5.525672 6.477260 14 H 3.875507 4.692076 3.571287 3.083140 1.845601 15 H 2.146518 1.770743 2.508200 2.661137 4.675357 16 H 2.773864 2.536392 1.773803 3.097508 3.744343 11 12 13 14 15 11 H 0.000000 12 H 2.456965 0.000000 13 H 1.845003 3.084369 0.000000 14 H 5.142290 3.536640 5.388425 0.000000 15 H 4.154235 2.551347 3.554847 4.497371 0.000000 16 H 4.335613 3.187633 3.733042 2.475760 3.071957 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 -0.716177 -0.966798 0.257241 2 6 0 0.665153 -0.913610 -0.483476 3 6 0 1.715201 -0.143932 0.281408 4 6 0 2.301456 0.984488 -0.137195 5 6 0 -2.548935 0.702211 -0.203601 6 6 0 -1.377945 0.384840 0.362264 7 1 0 -1.374667 -1.661151 -0.276100 8 1 0 1.006939 -1.948087 -0.623184 9 1 0 1.988964 -0.565251 1.250810 10 1 0 3.052057 1.498355 0.456021 11 1 0 -2.983979 1.692954 -0.110946 12 1 0 -0.828267 1.136508 0.928260 13 1 0 -3.122292 -0.021972 -0.777233 14 1 0 2.056264 1.432591 -1.096497 15 1 0 -0.545320 -1.376989 1.262395 16 1 0 0.517781 -0.470152 -1.473365 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8332011 1.8906647 1.6297138 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4435319216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914287. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559154726 A.U. after 11 cycles Convg = 0.4344D-08 -V/T = 2.0061 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 0.003991095 -0.000402698 0.004620521 2 6 -0.004357520 0.004412686 -0.001356520 3 6 0.001082513 -0.000393785 -0.001272889 4 6 -0.000887794 -0.000455734 0.000395698 5 6 -0.000677241 0.000826164 0.000667001 6 6 -0.000166666 -0.001407279 -0.000798608 7 1 -0.000642293 -0.000632088 -0.000908241 8 1 0.000741632 -0.001300459 -0.000370730 9 1 0.000068437 0.000349497 0.000375926 10 1 -0.000120031 0.000079382 0.000038470 11 1 0.000067714 0.000080567 0.000101492 12 1 0.000464255 0.000323302 -0.000067198 13 1 0.000132755 -0.000339133 -0.000306958 14 1 0.000421556 0.000104138 -0.000212451 15 1 -0.001396751 -0.000380530 -0.000858895 16 1 0.001278339 -0.000864031 -0.000046617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004620521 RMS 0.001417161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003583181 RMS 0.000614453 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -9.47D-05 DEPred=-7.98D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.4270D+00 4.7776D-01 Trust test= 1.19D+00 RLast= 1.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00250 0.02151 0.02151 0.02152 0.02156 Eigenvalues --- 0.02156 0.02160 0.02161 0.03251 0.05403 Eigenvalues --- 0.05418 0.06673 0.07801 0.10021 0.10445 Eigenvalues --- 0.13196 0.13287 0.15536 0.15998 0.16000 Eigenvalues --- 0.16001 0.16069 0.16271 0.20944 0.22009 Eigenvalues --- 0.22050 0.23435 0.33721 0.33828 0.37031 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37240 Eigenvalues --- 0.37269 0.39529 0.44588 0.46414 0.46506 Eigenvalues --- 0.52084 0.65863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.37075471D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.57471 -1.42475 -1.24721 1.09724 Iteration 1 RMS(Cart)= 0.04364804 RMS(Int)= 0.00067433 Iteration 2 RMS(Cart)= 0.00100868 RMS(Int)= 0.00001876 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001876 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96366 -0.00358 -0.00591 -0.00390 -0.00981 2.95385 R2 2.85085 -0.00052 -0.00483 0.00067 -0.00416 2.84669 R3 2.07025 0.00099 0.00178 0.00083 0.00261 2.07286 R4 2.07679 0.00121 0.00349 0.00017 0.00366 2.08046 R5 2.85346 -0.00085 -0.00502 0.00002 -0.00500 2.84846 R6 2.07567 0.00107 0.00259 0.00047 0.00306 2.07873 R7 2.06858 0.00123 0.00297 0.00046 0.00344 2.07202 R8 2.52987 -0.00035 0.00270 -0.00347 -0.00078 2.52910 R9 2.06335 0.00001 -0.00043 0.00086 0.00043 2.06378 R10 2.05222 0.00009 0.00028 -0.00045 -0.00018 2.05204 R11 2.05379 0.00047 0.00150 -0.00034 0.00116 2.05495 R12 2.52980 -0.00036 0.00249 -0.00328 -0.00079 2.52900 R13 2.05226 0.00010 0.00035 -0.00050 -0.00015 2.05211 R14 2.05471 0.00046 0.00133 -0.00029 0.00104 2.05575 R15 2.05928 0.00005 -0.00035 0.00117 0.00082 2.06010 A1 1.97019 0.00033 0.00308 0.00221 0.00533 1.97552 A2 1.89755 0.00012 -0.00033 0.00184 0.00152 1.89907 A3 1.88358 0.00019 0.00120 0.00025 0.00146 1.88503 A4 1.91568 -0.00004 -0.00060 0.00113 0.00057 1.91625 A5 1.91658 -0.00007 0.00283 -0.00253 0.00036 1.91694 A6 1.87774 -0.00057 -0.00692 -0.00314 -0.01005 1.86769 A7 1.97201 0.00024 0.00413 0.00014 0.00431 1.97633 A8 1.87780 -0.00002 -0.00338 0.00367 0.00032 1.87812 A9 1.89892 0.00038 0.00376 0.00043 0.00419 1.90311 A10 1.90509 0.00017 0.00367 -0.00189 0.00184 1.90693 A11 1.92325 -0.00022 -0.00203 0.00105 -0.00095 1.92229 A12 1.88432 -0.00060 -0.00694 -0.00353 -0.01047 1.87384 A13 2.18435 0.00060 0.00328 -0.00071 0.00258 2.18693 A14 2.01241 0.00020 0.00283 0.00019 0.00302 2.01543 A15 2.08639 -0.00081 -0.00609 0.00050 -0.00558 2.08081 A16 2.13023 -0.00007 -0.00006 -0.00106 -0.00113 2.12910 A17 2.12319 -0.00004 -0.00225 0.00169 -0.00057 2.12263 A18 2.02973 0.00011 0.00233 -0.00061 0.00172 2.03145 A19 2.13012 -0.00006 0.00035 -0.00138 -0.00104 2.12908 A20 2.12511 -0.00006 -0.00296 0.00207 -0.00090 2.12421 A21 2.02793 0.00011 0.00265 -0.00069 0.00196 2.02989 A22 2.17327 0.00083 0.00424 -0.00010 0.00414 2.17741 A23 2.01850 0.00008 0.00219 -0.00047 0.00171 2.02021 A24 2.09121 -0.00091 -0.00633 0.00057 -0.00577 2.08545 D1 1.15990 -0.00005 -0.00314 -0.00167 -0.00481 1.15509 D2 -3.01919 0.00030 0.00187 -0.00145 0.00040 -3.01878 D3 -0.98196 -0.00021 -0.00619 -0.00341 -0.00959 -0.99155 D4 -2.99329 0.00021 -0.00195 0.00254 0.00058 -2.99271 D5 -0.88919 0.00056 0.00306 0.00276 0.00579 -0.88340 D6 1.14804 0.00005 -0.00500 0.00080 -0.00420 1.14384 D7 -0.96143 -0.00030 -0.00967 -0.00006 -0.00971 -0.97114 D8 1.14267 0.00005 -0.00466 0.00016 -0.00450 1.13817 D9 -3.10329 -0.00046 -0.01272 -0.00180 -0.01449 -3.11778 D10 2.03874 0.00020 0.05533 0.01419 0.06953 2.10827 D11 -1.08101 0.00017 0.05038 0.01397 0.06434 -1.01667 D12 -0.08103 -0.00015 0.05400 0.00952 0.06352 -0.01751 D13 3.08240 -0.00018 0.04905 0.00930 0.05833 3.14074 D14 -2.14188 0.00060 0.06100 0.01419 0.07522 -2.06666 D15 1.02156 0.00058 0.05605 0.01398 0.07003 1.09159 D16 -2.03519 -0.00018 -0.03755 -0.00575 -0.04333 -2.07852 D17 1.09868 -0.00018 -0.03291 -0.00727 -0.04018 1.05850 D18 2.15953 -0.00043 -0.03862 -0.00916 -0.04779 2.11173 D19 -0.98979 -0.00043 -0.03398 -0.01069 -0.04465 -1.03444 D20 0.09306 0.00032 -0.03125 -0.00433 -0.03558 0.05748 D21 -3.05626 0.00032 -0.02661 -0.00585 -0.03243 -3.08869 D22 3.14039 -0.00007 0.00082 0.00251 0.00331 -3.13949 D23 -0.00999 0.00009 0.00307 0.00446 0.00750 -0.00249 D24 0.00683 -0.00007 -0.00410 0.00410 0.00002 0.00684 D25 3.13963 0.00008 -0.00185 0.00604 0.00421 -3.13935 D26 -3.12957 0.00004 -0.00135 -0.00426 -0.00560 -3.13517 D27 -0.01067 0.00009 0.00393 -0.00405 -0.00014 -0.01081 D28 0.01979 -0.00011 -0.00514 -0.00374 -0.00887 0.01092 D29 3.13869 -0.00007 0.00014 -0.00353 -0.00341 3.13528 Item Value Threshold Converged? Maximum Force 0.003583 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.138975 0.001800 NO RMS Displacement 0.043601 0.001200 NO Predicted change in Energy=-1.162295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053669 1.459218 -0.150846 2 6 0 0.768572 0.664215 0.989414 3 6 0 0.430925 1.169733 2.368731 4 6 0 1.310601 1.663172 3.248415 5 6 0 1.069919 3.433685 -1.345666 6 6 0 0.515131 2.889323 -0.256214 7 1 0 0.224853 0.942558 -1.103196 8 1 0 0.461914 -0.388714 0.903735 9 1 0 -0.625359 1.120142 2.641685 10 1 0 1.007545 2.011514 4.231257 11 1 0 1.392223 4.470395 -1.370172 12 1 0 0.388338 3.495228 0.641143 13 1 0 1.218937 2.860826 -2.258385 14 1 0 2.370794 1.732464 3.016681 15 1 0 -1.029939 1.429596 0.041410 16 1 0 1.852336 0.703586 0.827726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563109 0.000000 3 C 2.564058 1.507339 0.000000 4 C 3.629939 2.528794 1.338341 0.000000 5 C 2.521681 3.635020 4.396650 4.929323 0.000000 6 C 1.506403 2.562602 3.139175 3.797189 1.338292 7 H 1.096910 2.179936 3.485448 4.542538 2.641712 8 H 2.166486 1.100018 2.139143 3.229246 4.476629 9 H 2.893835 2.209279 1.092108 2.100225 4.911762 10 H 4.518599 3.518788 2.123697 1.085892 5.755738 11 H 3.513641 4.521459 5.079159 5.405415 1.085932 12 H 2.210111 2.877587 2.897292 3.317359 2.101368 13 H 2.786408 3.946660 4.989084 5.636278 1.087856 14 H 3.934077 2.796083 2.121225 1.087433 4.859681 15 H 1.100930 2.172363 2.760086 3.977130 3.217104 16 H 2.182611 1.096466 2.147649 2.659703 3.576206 6 7 8 9 10 6 C 0.000000 7 H 2.142787 0.000000 8 H 3.477621 2.419970 0.000000 9 H 3.581694 3.844285 2.545443 0.000000 10 H 4.598958 5.496514 4.138987 2.446969 0.000000 11 H 2.123672 3.725542 5.444913 5.602662 6.129444 12 H 1.090159 3.096058 3.893505 3.266616 3.933668 13 H 2.122462 2.449983 4.596912 5.517435 6.548394 14 H 3.936198 4.711942 3.550741 3.080989 1.847027 15 H 2.146305 1.766870 2.505091 2.649693 4.695188 16 H 2.782174 2.536587 1.769794 3.098861 3.742775 11 12 13 14 15 11 H 0.000000 12 H 2.450331 0.000000 13 H 1.846528 3.082146 0.000000 14 H 5.262922 3.560990 5.516004 0.000000 15 H 4.135927 2.576437 3.520642 4.528681 0.000000 16 H 4.385352 3.157748 3.818241 2.473643 3.074556 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 -0.719244 -0.952540 0.246850 2 6 0 0.670497 -0.910620 -0.467413 3 6 0 1.709950 -0.133603 0.299302 4 6 0 2.341038 0.960106 -0.144189 5 6 0 -2.580733 0.691338 -0.190642 6 6 0 -1.383953 0.396668 0.330810 7 1 0 -1.370558 -1.654872 -0.287687 8 1 0 1.012166 -1.948806 -0.591801 9 1 0 1.942408 -0.516222 1.295427 10 1 0 3.084387 1.477890 0.454556 11 1 0 -3.015709 1.682939 -0.108349 12 1 0 -0.817731 1.172307 0.846779 13 1 0 -3.173702 -0.052956 -0.717751 14 1 0 2.138251 1.375605 -1.128440 15 1 0 -0.569491 -1.358784 1.259069 16 1 0 0.544642 -0.485195 -1.470115 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0101016 1.8581181 1.6097190 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2780213704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914287. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559305426 A.U. after 11 cycles Convg = 0.8899D-08 -V/T = 2.0061 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 0.001787583 -0.001409194 0.002483064 2 6 -0.001883704 0.001898235 -0.001939523 3 6 0.000000541 -0.000083650 0.000106894 4 6 -0.000015171 0.000031486 0.000118688 5 6 -0.000175097 0.000124767 0.000008679 6 6 0.000046880 0.000185482 -0.000099775 7 1 -0.000366292 -0.000126213 -0.000346639 8 1 0.000336002 -0.000432929 -0.000028357 9 1 0.000014576 -0.000009660 -0.000015913 10 1 0.000038945 0.000081750 0.000090138 11 1 0.000092722 0.000066637 -0.000048451 12 1 0.000044988 -0.000046390 0.000007491 13 1 0.000080237 0.000050983 -0.000137401 14 1 0.000095444 0.000019167 0.000076570 15 1 -0.000478603 0.000002455 -0.000361948 16 1 0.000380950 -0.000352925 0.000086483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483064 RMS 0.000702306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002151597 RMS 0.000309660 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.51D-04 DEPred=-1.16D-05 R= 1.30D+01 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.4270D+00 5.8739D-01 Trust test= 1.30D+01 RLast= 1.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00272 0.02140 0.02151 0.02152 0.02155 Eigenvalues --- 0.02157 0.02159 0.02163 0.03363 0.05358 Eigenvalues --- 0.05390 0.06232 0.06652 0.10081 0.10165 Eigenvalues --- 0.13236 0.13282 0.15558 0.15976 0.15999 Eigenvalues --- 0.16001 0.16003 0.16197 0.20937 0.21994 Eigenvalues --- 0.22018 0.22297 0.33719 0.33819 0.35687 Eigenvalues --- 0.37151 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37252 0.37279 0.40075 0.46414 0.46498 Eigenvalues --- 0.48731 0.66706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.27356927D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41336 -0.42011 -0.12251 0.08159 0.04767 Iteration 1 RMS(Cart)= 0.01518081 RMS(Int)= 0.00008603 Iteration 2 RMS(Cart)= 0.00013206 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95385 -0.00215 -0.00605 -0.00246 -0.00851 2.94534 R2 2.84669 0.00041 -0.00162 0.00143 -0.00019 2.84650 R3 2.07286 0.00030 0.00164 -0.00033 0.00131 2.07417 R4 2.08046 0.00041 0.00204 -0.00012 0.00192 2.08238 R5 2.84846 0.00032 -0.00215 0.00157 -0.00057 2.84788 R6 2.07873 0.00032 0.00179 -0.00031 0.00148 2.08021 R7 2.07202 0.00035 0.00204 -0.00040 0.00164 2.07366 R8 2.52910 0.00032 -0.00002 0.00036 0.00034 2.52944 R9 2.06378 -0.00002 0.00024 -0.00019 0.00006 2.06384 R10 2.05204 0.00010 -0.00003 0.00022 0.00019 2.05223 R11 2.05495 0.00008 0.00069 -0.00038 0.00031 2.05526 R12 2.52900 0.00024 -0.00006 0.00023 0.00016 2.52917 R13 2.05211 0.00009 -0.00003 0.00021 0.00018 2.05229 R14 2.05575 0.00010 0.00065 -0.00031 0.00034 2.05610 R15 2.06010 -0.00002 0.00042 -0.00027 0.00014 2.06025 A1 1.97552 0.00005 0.00292 -0.00046 0.00245 1.97797 A2 1.89907 0.00017 0.00115 0.00165 0.00279 1.90186 A3 1.88503 0.00017 0.00120 0.00090 0.00209 1.88712 A4 1.91625 -0.00004 0.00025 -0.00015 0.00008 1.91633 A5 1.91694 -0.00011 -0.00001 -0.00160 -0.00162 1.91532 A6 1.86769 -0.00025 -0.00598 -0.00029 -0.00627 1.86142 A7 1.97633 0.00007 0.00236 -0.00006 0.00229 1.97862 A8 1.87812 0.00011 0.00070 0.00104 0.00173 1.87986 A9 1.90311 0.00018 0.00231 0.00056 0.00287 1.90597 A10 1.90693 -0.00001 0.00103 -0.00085 0.00018 1.90711 A11 1.92229 -0.00011 -0.00063 -0.00052 -0.00116 1.92113 A12 1.87384 -0.00024 -0.00622 -0.00015 -0.00636 1.86748 A13 2.18693 0.00023 0.00150 -0.00004 0.00146 2.18839 A14 2.01543 -0.00013 0.00143 -0.00135 0.00008 2.01552 A15 2.08081 -0.00010 -0.00293 0.00140 -0.00154 2.07927 A16 2.12910 0.00004 -0.00053 0.00046 -0.00007 2.12903 A17 2.12263 0.00007 -0.00009 0.00047 0.00038 2.12301 A18 2.03145 -0.00012 0.00063 -0.00093 -0.00031 2.03114 A19 2.12908 0.00000 -0.00050 0.00005 -0.00046 2.12862 A20 2.12421 0.00014 -0.00019 0.00107 0.00088 2.12509 A21 2.02989 -0.00014 0.00070 -0.00111 -0.00042 2.02947 A22 2.17741 0.00033 0.00234 0.00007 0.00241 2.17981 A23 2.02021 -0.00019 0.00086 -0.00148 -0.00063 2.01959 A24 2.08545 -0.00014 -0.00317 0.00142 -0.00174 2.08370 D1 1.15509 -0.00003 -0.00093 -0.00037 -0.00129 1.15380 D2 -3.01878 0.00007 0.00233 -0.00075 0.00158 -3.01720 D3 -0.99155 -0.00007 -0.00342 -0.00007 -0.00350 -0.99505 D4 -2.99271 0.00007 0.00217 0.00032 0.00250 -2.99021 D5 -0.88340 0.00017 0.00543 -0.00006 0.00537 -0.87803 D6 1.14384 0.00004 -0.00032 0.00062 0.00030 1.14413 D7 -0.97114 -0.00004 -0.00364 0.00133 -0.00231 -0.97345 D8 1.13817 0.00006 -0.00039 0.00095 0.00056 1.13873 D9 -3.11778 -0.00008 -0.00614 0.00163 -0.00452 -3.12230 D10 2.10827 0.00009 0.01897 0.00632 0.02530 2.13357 D11 -1.01667 0.00007 0.01694 0.00567 0.02260 -0.99407 D12 -0.01751 -0.00014 0.01531 0.00463 0.01995 0.00243 D13 3.14074 -0.00016 0.01328 0.00397 0.01725 -3.12520 D14 -2.06666 0.00026 0.02245 0.00601 0.02847 -2.03819 D15 1.09159 0.00024 0.02042 0.00536 0.02578 1.11736 D16 -2.07852 -0.00001 -0.01111 -0.00196 -0.01307 -2.09158 D17 1.05850 -0.00002 -0.01022 -0.00217 -0.01239 1.04611 D18 2.11173 -0.00018 -0.01424 -0.00265 -0.01689 2.09485 D19 -1.03444 -0.00019 -0.01335 -0.00286 -0.01621 -1.05065 D20 0.05748 0.00018 -0.00692 -0.00166 -0.00858 0.04890 D21 -3.08869 0.00018 -0.00603 -0.00187 -0.00790 -3.09659 D22 -3.13949 -0.00003 0.00130 -0.00085 0.00044 -3.13905 D23 -0.00249 -0.00002 0.00189 -0.00195 -0.00006 -0.00256 D24 0.00684 -0.00003 0.00036 -0.00063 -0.00027 0.00657 D25 -3.13935 -0.00002 0.00095 -0.00172 -0.00077 -3.14012 D26 -3.13517 0.00003 -0.00243 0.00135 -0.00108 -3.13625 D27 -0.01081 0.00005 -0.00028 0.00200 0.00172 -0.00909 D28 0.01092 -0.00002 -0.00259 -0.00030 -0.00288 0.00804 D29 3.13528 0.00000 -0.00043 0.00035 -0.00008 3.13520 Item Value Threshold Converged? Maximum Force 0.002152 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.050214 0.001800 NO RMS Displacement 0.015168 0.001200 NO Predicted change in Energy=-2.032256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063355 1.457797 -0.150320 2 6 0 0.769971 0.667400 0.992145 3 6 0 0.429198 1.175084 2.369565 4 6 0 1.307701 1.655417 3.257907 5 6 0 1.057987 3.438432 -1.356370 6 6 0 0.523901 2.887795 -0.259644 7 1 0 0.234209 0.938416 -1.102050 8 1 0 0.465232 -0.387021 0.907925 9 1 0 -0.629562 1.138848 2.635041 10 1 0 1.000657 2.005520 4.238994 11 1 0 1.378903 4.475673 -1.380869 12 1 0 0.412621 3.490818 0.641796 13 1 0 1.192365 2.870763 -2.274805 14 1 0 2.370914 1.711379 3.035848 15 1 0 -1.022659 1.429632 0.034246 16 1 0 1.855664 0.700987 0.836310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558608 0.000000 3 C 2.561950 1.507035 0.000000 4 C 3.633657 2.529626 1.338521 0.000000 5 C 2.523245 3.643775 4.404624 4.953085 0.000000 6 C 1.506303 2.560796 3.139281 3.808709 1.338378 7 H 1.097605 2.178564 3.485132 4.547054 2.644498 8 H 2.164427 1.100801 2.139594 3.225480 4.484695 9 H 2.887923 2.209086 1.092137 2.099474 4.905841 10 H 4.521572 3.519348 2.123900 1.085992 5.776212 11 H 3.514611 4.528237 5.085428 5.429287 1.086027 12 H 2.209662 2.867425 2.889305 3.318720 2.100454 13 H 2.790084 3.963103 5.002791 5.665798 1.088039 14 H 3.942183 2.798149 2.121746 1.087596 4.898783 15 H 1.101946 2.170735 2.761594 3.984162 3.209078 16 H 2.181415 1.097334 2.147194 2.659949 3.596907 6 7 8 9 10 6 C 0.000000 7 H 2.143279 0.000000 8 H 3.477223 2.418709 0.000000 9 H 3.573303 3.840849 2.551427 0.000000 10 H 4.609061 5.500263 4.136055 2.445690 0.000000 11 H 2.123565 3.728304 5.451529 5.594271 6.150413 12 H 1.090236 3.096382 3.887316 3.254372 3.935953 13 H 2.123206 2.455072 4.612120 5.515934 6.573809 14 H 3.956726 4.720718 3.544428 3.080794 1.847074 15 H 2.145800 1.764137 2.505467 2.646359 4.701634 16 H 2.785109 2.538253 1.766972 3.098951 3.743140 11 12 13 14 15 11 H 0.000000 12 H 2.448430 0.000000 13 H 1.846525 3.082049 0.000000 14 H 5.304036 3.568305 5.562031 0.000000 15 H 4.128973 2.584112 3.509260 4.539311 0.000000 16 H 4.403571 3.146961 3.850575 2.474741 3.075545 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 -0.718745 -0.947845 0.242722 2 6 0 0.671332 -0.909998 -0.461205 3 6 0 1.708299 -0.129824 0.305074 4 6 0 2.353919 0.952423 -0.146093 5 6 0 -2.591924 0.687576 -0.185493 6 6 0 -1.385824 0.400555 0.318691 7 1 0 -1.368716 -1.654741 -0.288855 8 1 0 1.014103 -1.949127 -0.581545 9 1 0 1.927387 -0.499577 1.309089 10 1 0 3.094909 1.472063 0.454147 11 1 0 -3.026270 1.679911 -0.107589 12 1 0 -0.813744 1.183959 0.816301 13 1 0 -3.193113 -0.062815 -0.694720 14 1 0 2.166540 1.356127 -1.138452 15 1 0 -0.577731 -1.351073 1.258500 16 1 0 0.554299 -0.492041 -1.469053 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0709624 1.8476097 1.6029163 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2230675610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914287. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559331890 A.U. after 11 cycles Convg = 0.4372D-08 -V/T = 2.0061 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 0.000235600 -0.000984822 0.000662192 2 6 -0.000235965 0.000226623 -0.001158644 3 6 -0.000175694 0.000148732 0.000557306 4 6 0.000059020 -0.000050860 -0.000077982 5 6 -0.000047597 -0.000131354 -0.000019384 6 6 0.000172114 0.000586395 -0.000059756 7 1 -0.000048556 0.000061258 -0.000009974 8 1 0.000033998 0.000002339 0.000096329 9 1 -0.000032135 -0.000040650 -0.000091192 10 1 0.000038416 0.000020125 0.000022799 11 1 0.000005835 0.000023539 -0.000055151 12 1 -0.000006017 -0.000097834 0.000061241 13 1 0.000043130 0.000065647 -0.000014114 14 1 -0.000012851 0.000056269 0.000043109 15 1 -0.000008261 0.000109220 -0.000033565 16 1 -0.000021037 0.000005372 0.000076785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158644 RMS 0.000280035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000728156 RMS 0.000129759 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.65D-05 DEPred=-2.03D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 6.81D-02 DXNew= 1.4270D+00 2.0429D-01 Trust test= 1.30D+00 RLast= 6.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00259 0.02079 0.02152 0.02152 0.02155 Eigenvalues --- 0.02156 0.02157 0.02180 0.03489 0.05234 Eigenvalues --- 0.05334 0.05584 0.06637 0.09630 0.10117 Eigenvalues --- 0.13258 0.13365 0.15753 0.15931 0.15999 Eigenvalues --- 0.16000 0.16003 0.16349 0.20937 0.21782 Eigenvalues --- 0.21997 0.22201 0.31695 0.33722 0.33822 Eigenvalues --- 0.37099 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37252 0.37254 0.39523 0.46413 0.46440 Eigenvalues --- 0.46818 0.65064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.07455505D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57206 -0.76510 0.17498 0.07432 -0.05627 Iteration 1 RMS(Cart)= 0.00286567 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94534 -0.00073 -0.00244 -0.00088 -0.00332 2.94202 R2 2.84650 0.00048 0.00067 0.00074 0.00141 2.84791 R3 2.07417 -0.00003 0.00010 -0.00004 0.00006 2.07424 R4 2.08238 0.00000 0.00026 0.00002 0.00028 2.08266 R5 2.84788 0.00048 0.00066 0.00069 0.00135 2.84924 R6 2.08021 -0.00002 0.00012 0.00002 0.00014 2.08035 R7 2.07366 -0.00003 0.00011 0.00001 0.00012 2.07378 R8 2.52944 0.00006 0.00025 -0.00024 0.00001 2.52945 R9 2.06384 0.00001 -0.00008 0.00011 0.00003 2.06387 R10 2.05223 0.00001 0.00014 -0.00007 0.00007 2.05230 R11 2.05526 -0.00002 -0.00010 0.00010 0.00000 2.05526 R12 2.52917 0.00005 0.00017 -0.00016 0.00000 2.52917 R13 2.05229 0.00003 0.00013 -0.00001 0.00012 2.05241 R14 2.05610 -0.00002 -0.00006 0.00005 -0.00001 2.05608 R15 2.06025 0.00000 -0.00011 0.00011 0.00000 2.06025 A1 1.97797 -0.00002 0.00017 0.00000 0.00018 1.97815 A2 1.90186 0.00008 0.00116 0.00022 0.00138 1.90324 A3 1.88712 0.00006 0.00077 0.00019 0.00096 1.88808 A4 1.91633 -0.00004 -0.00007 -0.00046 -0.00052 1.91581 A5 1.91532 -0.00006 -0.00096 -0.00019 -0.00114 1.91418 A6 1.86142 -0.00001 -0.00116 0.00027 -0.00090 1.86052 A7 1.97862 -0.00003 0.00033 -0.00026 0.00008 1.97870 A8 1.87986 0.00011 0.00076 0.00068 0.00144 1.88130 A9 1.90597 0.00003 0.00068 0.00016 0.00084 1.90682 A10 1.90711 -0.00008 -0.00032 -0.00068 -0.00100 1.90612 A11 1.92113 -0.00001 -0.00043 -0.00014 -0.00056 1.92057 A12 1.86748 -0.00001 -0.00111 0.00029 -0.00083 1.86665 A13 2.18839 -0.00004 0.00023 -0.00029 -0.00006 2.18833 A14 2.01552 -0.00009 -0.00058 -0.00011 -0.00069 2.01482 A15 2.07927 0.00013 0.00035 0.00040 0.00075 2.08002 A16 2.12903 0.00003 0.00020 -0.00002 0.00018 2.12921 A17 2.12301 0.00005 0.00027 0.00010 0.00038 2.12338 A18 2.03114 -0.00007 -0.00048 -0.00007 -0.00055 2.03059 A19 2.12862 0.00001 -0.00003 0.00009 0.00006 2.12868 A20 2.12509 0.00007 0.00062 0.00001 0.00063 2.12571 A21 2.02947 -0.00009 -0.00058 -0.00011 -0.00069 2.02878 A22 2.17981 -0.00001 0.00041 -0.00019 0.00023 2.18005 A23 2.01959 -0.00011 -0.00072 -0.00020 -0.00091 2.01867 A24 2.08370 0.00012 0.00031 0.00038 0.00069 2.08439 D1 1.15380 0.00002 -0.00007 0.00114 0.00107 1.15487 D2 -3.01720 -0.00002 0.00028 0.00059 0.00086 -3.01634 D3 -0.99505 0.00003 -0.00027 0.00138 0.00111 -0.99394 D4 -2.99021 0.00001 0.00082 0.00071 0.00153 -2.98868 D5 -0.87803 -0.00003 0.00116 0.00016 0.00132 -0.87670 D6 1.14413 0.00002 0.00062 0.00095 0.00157 1.14570 D7 -0.97345 0.00006 0.00047 0.00124 0.00171 -0.97174 D8 1.13873 0.00002 0.00082 0.00069 0.00151 1.14024 D9 -3.12230 0.00008 0.00027 0.00148 0.00175 -3.12055 D10 2.13357 0.00003 0.00337 0.00179 0.00516 2.13873 D11 -0.99407 0.00003 0.00290 0.00169 0.00459 -0.98948 D12 0.00243 -0.00003 0.00179 0.00184 0.00364 0.00607 D13 -3.12520 -0.00003 0.00132 0.00174 0.00307 -3.12213 D14 -2.03819 0.00005 0.00380 0.00190 0.00569 -2.03249 D15 1.11736 0.00005 0.00333 0.00179 0.00512 1.12249 D16 -2.09158 0.00004 -0.00074 0.00020 -0.00055 -2.09213 D17 1.04611 0.00003 -0.00095 0.00022 -0.00073 1.04538 D18 2.09485 -0.00002 -0.00171 -0.00002 -0.00173 2.09312 D19 -1.05065 -0.00003 -0.00191 0.00001 -0.00191 -1.05255 D20 0.04890 0.00004 0.00007 0.00011 0.00019 0.04909 D21 -3.09659 0.00004 -0.00013 0.00014 0.00001 -3.09658 D22 -3.13905 -0.00001 -0.00086 0.00103 0.00017 -3.13888 D23 -0.00256 0.00003 -0.00085 0.00300 0.00215 -0.00040 D24 0.00657 0.00000 -0.00064 0.00100 0.00036 0.00693 D25 -3.14012 0.00004 -0.00063 0.00297 0.00234 -3.13778 D26 -3.13625 -0.00002 0.00101 -0.00307 -0.00206 -3.13831 D27 -0.00909 -0.00002 0.00148 -0.00296 -0.00148 -0.01057 D28 0.00804 -0.00001 -0.00054 -0.00058 -0.00112 0.00692 D29 3.13520 -0.00001 -0.00007 -0.00048 -0.00055 3.13465 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.013656 0.001800 NO RMS Displacement 0.002865 0.001200 NO Predicted change in Energy=-2.137441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065133 1.457182 -0.149623 2 6 0 0.770094 0.667419 0.991904 3 6 0 0.428338 1.175062 2.369879 4 6 0 1.306464 1.654544 3.259064 5 6 0 1.056475 3.439033 -1.358107 6 6 0 0.527007 2.887488 -0.259597 7 1 0 0.234471 0.938139 -1.101845 8 1 0 0.466018 -0.387348 0.908680 9 1 0 -0.630859 1.139234 2.633737 10 1 0 0.999083 2.004407 4.240173 11 1 0 1.376689 4.476539 -1.383374 12 1 0 0.419847 3.488982 0.643364 13 1 0 1.187102 2.872722 -2.277912 14 1 0 2.369698 1.711914 3.037469 15 1 0 -1.021192 1.431166 0.034311 16 1 0 1.856088 0.700459 0.837597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556849 0.000000 3 C 2.561132 1.507752 0.000000 4 C 3.633042 2.530242 1.338528 0.000000 5 C 2.524069 3.645053 4.406586 4.956326 0.000000 6 C 1.507048 2.560088 3.139472 3.809026 1.338381 7 H 1.097638 2.178065 3.485195 4.547520 2.644964 8 H 2.164025 1.100873 2.139544 3.224899 4.486441 9 H 2.886622 2.209275 1.092155 2.099951 4.906220 10 H 4.521285 3.520117 2.124044 1.086030 5.779462 11 H 3.515514 4.529823 5.087832 5.433307 1.086091 12 H 2.209719 2.864502 2.887066 3.315590 2.100875 13 H 2.791448 3.965974 5.005970 5.670653 1.088031 14 H 3.941251 2.798935 2.121972 1.087595 4.901896 15 H 1.102094 2.170023 2.760725 3.983329 3.207344 16 H 2.180539 1.097399 2.147466 2.660051 3.600040 6 7 8 9 10 6 C 0.000000 7 H 2.143577 0.000000 8 H 3.477519 2.419244 0.000000 9 H 3.573293 3.839767 2.551355 0.000000 10 H 4.609839 5.500792 4.135637 2.446604 0.000000 11 H 2.123657 3.728833 5.453461 5.595090 6.154535 12 H 1.090237 3.096275 3.885673 3.253749 3.934019 13 H 2.123567 2.456267 4.615451 5.516725 6.578354 14 H 3.955772 4.721424 3.544381 3.081283 1.846790 15 H 2.145734 1.763694 2.506653 2.644730 4.700998 16 H 2.784490 2.539206 1.766542 3.098959 3.743296 11 12 13 14 15 11 H 0.000000 12 H 2.449180 0.000000 13 H 1.846177 3.082581 0.000000 14 H 5.307832 3.562531 5.567700 0.000000 15 H 4.127222 2.584984 3.507281 4.538271 0.000000 16 H 4.406962 3.142670 3.856509 2.475131 3.075376 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 -0.717707 -0.947221 0.242176 2 6 0 0.671030 -0.910296 -0.460550 3 6 0 1.708568 -0.129577 0.305811 4 6 0 2.355056 0.951795 -0.146232 5 6 0 -2.594015 0.686401 -0.184054 6 6 0 -1.385603 0.401731 0.315913 7 1 0 -1.368355 -1.655168 -0.287236 8 1 0 1.014972 -1.949147 -0.580607 9 1 0 1.926272 -0.498859 1.310320 10 1 0 3.096227 1.471709 0.453616 11 1 0 -3.029297 1.678410 -0.106319 12 1 0 -0.811345 1.186585 0.808710 13 1 0 -3.197168 -0.065391 -0.688859 14 1 0 2.167250 1.355979 -1.138315 15 1 0 -0.577875 -1.348112 1.259203 16 1 0 0.555343 -0.493006 -1.468900 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0796916 1.8464350 1.6019622 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2163502738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914287. SCF Done: E(RB3LYP) = -234.559335488 A.U. after 8 cycles Convg = 0.8669D-08 -V/T = 2.0061 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 -0.000039742 -0.000342077 0.000070747 2 6 0.000067239 -0.000063304 -0.000373851 3 6 -0.000080288 0.000066658 0.000254445 4 6 0.000001232 0.000077288 -0.000076236 5 6 -0.000074971 -0.000044412 -0.000012484 6 6 0.000083940 0.000248776 -0.000034557 7 1 0.000010114 0.000030208 0.000020755 8 1 -0.000014700 0.000048291 0.000039788 9 1 0.000007810 -0.000061410 -0.000011710 10 1 0.000006340 0.000000571 0.000003445 11 1 0.000040635 -0.000016169 0.000003518 12 1 -0.000010417 -0.000025245 0.000010101 13 1 0.000002205 0.000007455 0.000010628 14 1 -0.000010571 -0.000049602 0.000027003 15 1 0.000053390 0.000081475 0.000012373 16 1 -0.000042216 0.000041497 0.000056035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373851 RMS 0.000098882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000201976 RMS 0.000043897 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.60D-06 DEPred=-2.14D-06 R= 1.68D+00 SS= 1.41D+00 RLast= 1.42D-02 DXNew= 1.4270D+00 4.2576D-02 Trust test= 1.68D+00 RLast= 1.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00247 0.01695 0.02151 0.02153 0.02155 Eigenvalues --- 0.02156 0.02157 0.02411 0.03458 0.05292 Eigenvalues --- 0.05332 0.06191 0.06632 0.08337 0.10124 Eigenvalues --- 0.13256 0.13296 0.15013 0.15964 0.15999 Eigenvalues --- 0.16001 0.16002 0.16094 0.20834 0.21962 Eigenvalues --- 0.22023 0.22409 0.29283 0.33723 0.33804 Eigenvalues --- 0.36973 0.37108 0.37230 0.37230 0.37231 Eigenvalues --- 0.37234 0.37252 0.37630 0.42033 0.46422 Eigenvalues --- 0.46498 0.65252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.59408081D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11253 0.10862 -0.34420 0.15835 -0.03530 Iteration 1 RMS(Cart)= 0.00118056 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94202 -0.00011 -0.00091 -0.00016 -0.00107 2.94094 R2 2.84791 0.00018 0.00055 0.00029 0.00084 2.84875 R3 2.07424 -0.00003 -0.00006 -0.00001 -0.00007 2.07416 R4 2.08266 -0.00005 -0.00001 -0.00008 -0.00009 2.08257 R5 2.84924 0.00020 0.00058 0.00030 0.00088 2.85012 R6 2.08035 -0.00005 -0.00006 -0.00004 -0.00010 2.08025 R7 2.07378 -0.00005 -0.00008 -0.00003 -0.00011 2.07368 R8 2.52945 -0.00002 0.00018 -0.00026 -0.00007 2.52938 R9 2.06387 -0.00001 -0.00004 0.00001 -0.00003 2.06384 R10 2.05230 0.00000 0.00007 -0.00004 0.00002 2.05232 R11 2.05526 -0.00002 -0.00008 0.00004 -0.00004 2.05522 R12 2.52917 -0.00004 0.00014 -0.00026 -0.00011 2.52906 R13 2.05241 0.00000 0.00007 -0.00004 0.00003 2.05244 R14 2.05608 -0.00001 -0.00006 0.00002 -0.00004 2.05604 R15 2.06025 0.00000 -0.00007 0.00005 -0.00002 2.06023 A1 1.97815 0.00001 -0.00013 0.00010 -0.00002 1.97813 A2 1.90324 0.00002 0.00053 0.00003 0.00056 1.90380 A3 1.88808 0.00002 0.00033 0.00009 0.00043 1.88851 A4 1.91581 -0.00002 -0.00012 -0.00026 -0.00038 1.91543 A5 1.91418 -0.00004 -0.00048 -0.00025 -0.00072 1.91346 A6 1.86052 0.00002 -0.00015 0.00030 0.00015 1.86067 A7 1.97870 0.00000 -0.00003 -0.00006 -0.00008 1.97861 A8 1.88130 0.00003 0.00042 0.00023 0.00065 1.88194 A9 1.90682 0.00001 0.00019 0.00013 0.00033 1.90714 A10 1.90612 -0.00004 -0.00029 -0.00042 -0.00070 1.90541 A11 1.92057 -0.00002 -0.00020 -0.00016 -0.00035 1.92022 A12 1.86665 0.00002 -0.00010 0.00031 0.00020 1.86685 A13 2.18833 -0.00003 -0.00001 -0.00018 -0.00019 2.18814 A14 2.01482 -0.00002 -0.00042 0.00008 -0.00034 2.01449 A15 2.08002 0.00005 0.00043 0.00010 0.00053 2.08055 A16 2.12921 0.00001 0.00014 -0.00002 0.00012 2.12933 A17 2.12338 0.00000 0.00016 -0.00008 0.00008 2.12346 A18 2.03059 -0.00001 -0.00031 0.00010 -0.00020 2.03039 A19 2.12868 0.00001 0.00004 0.00005 0.00008 2.12877 A20 2.12571 0.00000 0.00033 -0.00017 0.00016 2.12587 A21 2.02878 -0.00001 -0.00037 0.00013 -0.00024 2.02855 A22 2.18005 -0.00006 0.00003 -0.00026 -0.00023 2.17981 A23 2.01867 0.00000 -0.00045 0.00014 -0.00031 2.01836 A24 2.08439 0.00006 0.00042 0.00013 0.00054 2.08493 D1 1.15487 0.00002 0.00025 0.00095 0.00120 1.15607 D2 -3.01634 -0.00001 0.00017 0.00054 0.00071 -3.01563 D3 -0.99394 0.00003 0.00038 0.00109 0.00147 -0.99247 D4 -2.98868 0.00000 0.00041 0.00071 0.00112 -2.98756 D5 -0.87670 -0.00003 0.00033 0.00030 0.00062 -0.87608 D6 1.14570 0.00002 0.00053 0.00085 0.00139 1.14709 D7 -0.97174 0.00005 0.00070 0.00113 0.00182 -0.96992 D8 1.14024 0.00002 0.00061 0.00072 0.00133 1.14157 D9 -3.12055 0.00006 0.00082 0.00127 0.00209 -3.11845 D10 2.13873 0.00001 -0.00043 0.00133 0.00091 2.13964 D11 -0.98948 0.00001 -0.00060 0.00163 0.00103 -0.98844 D12 0.00607 0.00000 -0.00094 0.00141 0.00047 0.00654 D13 -3.12213 0.00000 -0.00111 0.00171 0.00060 -3.12154 D14 -2.03249 0.00001 -0.00042 0.00135 0.00093 -2.03157 D15 1.12249 0.00001 -0.00059 0.00164 0.00105 1.12354 D16 -2.09213 0.00001 0.00104 -0.00010 0.00094 -2.09119 D17 1.04538 0.00002 0.00096 0.00020 0.00116 1.04654 D18 2.09312 0.00001 0.00073 -0.00006 0.00067 2.09379 D19 -1.05255 0.00001 0.00064 0.00025 0.00089 -1.05166 D20 0.04909 0.00001 0.00113 -0.00009 0.00105 0.05013 D21 -3.09658 0.00002 0.00105 0.00021 0.00126 -3.09532 D22 -3.13888 0.00001 0.00008 0.00009 0.00017 -3.13871 D23 -0.00040 -0.00004 -0.00075 -0.00077 -0.00152 -0.00192 D24 0.00693 0.00000 0.00017 -0.00022 -0.00005 0.00688 D25 -3.13778 -0.00005 -0.00066 -0.00108 -0.00174 -3.13952 D26 -3.13831 0.00004 -0.00015 0.00165 0.00150 -3.13681 D27 -0.01057 0.00003 0.00001 0.00135 0.00136 -0.00921 D28 0.00692 0.00000 0.00037 -0.00064 -0.00028 0.00664 D29 3.13465 0.00000 0.00054 -0.00095 -0.00042 3.13424 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004527 0.001800 NO RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-7.055758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065320 1.457167 -0.149270 2 6 0 0.770343 0.667528 0.991528 3 6 0 0.427984 1.174559 2.370089 4 6 0 1.305736 1.655047 3.259040 5 6 0 1.055901 3.439020 -1.358783 6 6 0 0.527761 2.887731 -0.259578 7 1 0 0.233743 0.938509 -1.101820 8 1 0 0.466872 -0.387385 0.908641 9 1 0 -0.631154 1.136838 2.633853 10 1 0 0.998355 2.004207 4.240412 11 1 0 1.377864 4.475998 -1.384161 12 1 0 0.422063 3.488753 0.643857 13 1 0 1.185242 2.872740 -2.278764 14 1 0 2.368990 1.712630 3.037701 15 1 0 -1.020900 1.432322 0.035169 16 1 0 1.856340 0.701276 0.837804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556280 0.000000 3 C 2.560969 1.508218 0.000000 4 C 3.632405 2.530504 1.338489 0.000000 5 C 2.524265 3.645089 4.407555 4.956739 0.000000 6 C 1.507493 2.559964 3.140074 3.808599 1.338320 7 H 1.097599 2.177952 3.485341 4.547494 2.644717 8 H 2.163976 1.100821 2.139395 3.224841 4.486596 9 H 2.886774 2.209452 1.092139 2.100224 4.907885 10 H 4.520965 3.520505 2.124088 1.086042 5.780397 11 H 3.515831 4.529617 5.088827 5.433441 1.086107 12 H 2.209901 2.863824 2.887110 3.313991 2.101141 13 H 2.791561 3.966095 5.006904 5.671381 1.088010 14 H 3.940678 2.799060 2.121964 1.087573 4.902418 15 H 1.102048 2.169812 2.759992 3.981983 3.206718 16 H 2.180239 1.097342 2.147578 2.659929 3.600130 6 7 8 9 10 6 C 0.000000 7 H 2.143662 0.000000 8 H 3.477762 2.419566 0.000000 9 H 3.575005 3.839615 2.550545 0.000000 10 H 4.609988 5.500890 4.135564 2.447174 0.000000 11 H 2.123665 3.728613 5.453379 5.597373 6.155453 12 H 1.090227 3.096224 3.885430 3.255895 3.933344 13 H 2.123586 2.455971 4.615628 5.517831 6.579432 14 H 3.955128 4.721671 3.544152 3.081476 1.846665 15 H 2.145564 1.763725 2.507539 2.644309 4.699842 16 H 2.783874 2.539930 1.766585 3.098892 3.743195 11 12 13 14 15 11 H 0.000000 12 H 2.449708 0.000000 13 H 1.846037 3.082796 0.000000 14 H 5.307674 3.560285 5.568834 0.000000 15 H 4.127049 2.584870 3.506587 4.537084 0.000000 16 H 4.406199 3.140827 3.857282 2.474912 3.075250 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 -0.717218 -0.947029 0.242252 2 6 0 0.670700 -0.910250 -0.460840 3 6 0 1.709069 -0.129922 0.305709 4 6 0 2.354793 0.952034 -0.145914 5 6 0 -2.594646 0.685753 -0.183423 6 6 0 -1.385569 0.402225 0.315422 7 1 0 -1.368394 -1.655251 -0.286062 8 1 0 1.015071 -1.948851 -0.581350 9 1 0 1.927634 -0.500656 1.309480 10 1 0 3.096551 1.471573 0.453555 11 1 0 -3.029797 1.677981 -0.107561 12 1 0 -0.810605 1.187550 0.806622 13 1 0 -3.198052 -0.066703 -0.686890 14 1 0 2.166965 1.356355 -1.137912 15 1 0 -0.577226 -1.346572 1.259738 16 1 0 0.555083 -0.492293 -1.468860 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0816184 1.8462282 1.6017794 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2138288250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914287. SCF Done: E(RB3LYP) = -234.559336182 A.U. after 8 cycles Convg = 0.2911D-08 -V/T = 2.0061 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 -0.000097290 0.000026383 -0.000096196 2 6 0.000075658 -0.000080866 0.000036837 3 6 -0.000026148 0.000002391 0.000008093 4 6 0.000002942 -0.000002423 0.000020601 5 6 0.000056887 0.000003474 -0.000002766 6 6 0.000024072 -0.000008379 0.000016766 7 1 0.000010595 -0.000006737 0.000015948 8 1 -0.000013147 0.000020786 -0.000020826 9 1 0.000009721 -0.000004404 0.000008520 10 1 -0.000008573 0.000005449 -0.000005908 11 1 -0.000025660 0.000000464 -0.000003187 12 1 0.000010071 0.000003287 -0.000007579 13 1 -0.000021290 -0.000011593 0.000002926 14 1 -0.000007082 0.000008785 -0.000016377 15 1 0.000020944 0.000017410 0.000016629 16 1 -0.000011700 0.000025974 0.000026519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097290 RMS 0.000030467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069614 RMS 0.000014904 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.94D-07 DEPred=-7.06D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 6.60D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.01218 0.02151 0.02153 0.02155 Eigenvalues --- 0.02156 0.02174 0.03030 0.03486 0.05333 Eigenvalues --- 0.05353 0.05557 0.06631 0.09129 0.10126 Eigenvalues --- 0.13270 0.13351 0.15205 0.15914 0.15999 Eigenvalues --- 0.16001 0.16003 0.16215 0.20999 0.21813 Eigenvalues --- 0.22015 0.22095 0.30999 0.33728 0.33788 Eigenvalues --- 0.35924 0.37097 0.37230 0.37231 0.37231 Eigenvalues --- 0.37235 0.37256 0.37316 0.41272 0.46431 Eigenvalues --- 0.46493 0.65378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.38120814D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94672 0.20045 -0.19991 0.05253 0.00021 Iteration 1 RMS(Cart)= 0.00082558 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94094 0.00007 0.00002 -0.00001 0.00001 2.94095 R2 2.84875 0.00000 0.00017 0.00002 0.00019 2.84894 R3 2.07416 -0.00001 -0.00006 0.00001 -0.00005 2.07411 R4 2.08257 -0.00002 -0.00006 -0.00002 -0.00008 2.08249 R5 2.85012 0.00002 0.00018 0.00005 0.00023 2.85035 R6 2.08025 -0.00001 -0.00005 -0.00002 -0.00007 2.08018 R7 2.07368 -0.00001 -0.00006 0.00000 -0.00007 2.07361 R8 2.52938 0.00000 -0.00001 0.00002 0.00000 2.52938 R9 2.06384 -0.00001 0.00000 -0.00004 -0.00003 2.06381 R10 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R11 2.05522 0.00000 -0.00001 0.00000 -0.00001 2.05520 R12 2.52906 0.00000 0.00000 0.00000 0.00000 2.52906 R13 2.05244 -0.00001 0.00001 -0.00001 -0.00001 2.05244 R14 2.05604 0.00000 -0.00002 0.00001 -0.00001 2.05603 R15 2.06023 0.00000 -0.00001 -0.00002 -0.00002 2.06021 A1 1.97813 -0.00002 -0.00010 -0.00003 -0.00013 1.97800 A2 1.90380 0.00000 0.00003 0.00001 0.00004 1.90384 A3 1.88851 0.00000 0.00001 0.00003 0.00004 1.88855 A4 1.91543 0.00000 -0.00006 -0.00006 -0.00012 1.91531 A5 1.91346 0.00001 -0.00004 0.00000 -0.00005 1.91341 A6 1.86067 0.00001 0.00019 0.00005 0.00024 1.86091 A7 1.97861 0.00000 -0.00011 0.00002 -0.00009 1.97853 A8 1.88194 -0.00001 0.00009 -0.00007 0.00001 1.88195 A9 1.90714 0.00000 -0.00005 0.00009 0.00004 1.90719 A10 1.90541 0.00001 -0.00012 0.00003 -0.00009 1.90532 A11 1.92022 -0.00001 0.00000 -0.00012 -0.00012 1.92009 A12 1.86685 0.00001 0.00021 0.00006 0.00027 1.86712 A13 2.18814 -0.00001 -0.00008 0.00000 -0.00008 2.18807 A14 2.01449 0.00001 -0.00009 0.00007 -0.00002 2.01447 A15 2.08055 0.00000 0.00016 -0.00007 0.00010 2.08065 A16 2.12933 0.00000 0.00002 0.00001 0.00004 2.12937 A17 2.12346 -0.00001 0.00003 -0.00010 -0.00006 2.12340 A18 2.03039 0.00001 -0.00005 0.00009 0.00003 2.03042 A19 2.12877 0.00000 0.00003 0.00002 0.00004 2.12881 A20 2.12587 -0.00002 0.00004 -0.00012 -0.00009 2.12578 A21 2.02855 0.00002 -0.00007 0.00011 0.00004 2.02859 A22 2.17981 -0.00002 -0.00008 -0.00007 -0.00015 2.17966 A23 2.01836 0.00002 -0.00009 0.00012 0.00003 2.01840 A24 2.08493 0.00000 0.00017 -0.00004 0.00012 2.08506 D1 1.15607 0.00001 0.00016 0.00072 0.00088 1.15695 D2 -3.01563 0.00001 0.00001 0.00072 0.00073 -3.01491 D3 -0.99247 0.00002 0.00027 0.00080 0.00107 -0.99139 D4 -2.98756 0.00000 0.00003 0.00064 0.00067 -2.98690 D5 -0.87608 0.00000 -0.00012 0.00064 0.00051 -0.87557 D6 1.14709 0.00001 0.00014 0.00072 0.00086 1.14794 D7 -0.96992 0.00001 0.00028 0.00072 0.00100 -0.96892 D8 1.14157 0.00001 0.00012 0.00072 0.00084 1.14241 D9 -3.11845 0.00002 0.00039 0.00080 0.00119 -3.11727 D10 2.13964 0.00001 -0.00064 0.00059 -0.00004 2.13959 D11 -0.98844 0.00000 -0.00059 0.00033 -0.00025 -0.98869 D12 0.00654 0.00002 -0.00056 0.00064 0.00009 0.00663 D13 -3.12154 0.00001 -0.00050 0.00038 -0.00012 -3.12166 D14 -2.03157 0.00000 -0.00073 0.00062 -0.00011 -2.03168 D15 1.12354 -0.00001 -0.00068 0.00036 -0.00032 1.12322 D16 -2.09119 0.00001 0.00057 0.00047 0.00104 -2.09015 D17 1.04654 0.00001 0.00049 0.00047 0.00097 1.04751 D18 2.09379 0.00002 0.00061 0.00053 0.00114 2.09493 D19 -1.05166 0.00002 0.00054 0.00054 0.00107 -1.05059 D20 0.05013 0.00001 0.00043 0.00051 0.00094 0.05107 D21 -3.09532 0.00000 0.00036 0.00051 0.00087 -3.09446 D22 -3.13871 -0.00001 -0.00001 -0.00036 -0.00036 -3.13907 D23 -0.00192 0.00001 0.00040 -0.00019 0.00021 -0.00171 D24 0.00688 0.00000 0.00007 -0.00036 -0.00029 0.00659 D25 -3.13952 0.00001 0.00048 -0.00019 0.00028 -3.13923 D26 -3.13681 -0.00003 -0.00032 -0.00038 -0.00071 -3.13751 D27 -0.00921 -0.00002 -0.00038 -0.00011 -0.00049 -0.00970 D28 0.00664 0.00001 0.00000 0.00048 0.00048 0.00712 D29 3.13424 0.00002 -0.00005 0.00075 0.00070 3.13494 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003630 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-1.428096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065215 1.457373 -0.149062 2 6 0 0.770413 0.667382 0.991392 3 6 0 0.427835 1.173861 2.370234 4 6 0 1.305360 1.655239 3.258931 5 6 0 1.056365 3.438789 -1.358806 6 6 0 0.528371 2.887812 -0.259373 7 1 0 0.233152 0.938842 -1.101738 8 1 0 0.467063 -0.387500 0.908149 9 1 0 -0.631177 1.134918 2.634252 10 1 0 0.997927 2.004237 4.240345 11 1 0 1.378308 4.475760 -1.384577 12 1 0 0.423137 3.488856 0.644089 13 1 0 1.184571 2.872471 -2.278915 14 1 0 2.368424 1.714217 3.037081 15 1 0 -1.020890 1.433109 0.035881 16 1 0 1.856384 0.701576 0.837836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556285 0.000000 3 C 2.561000 1.508339 0.000000 4 C 3.632014 2.530566 1.338491 0.000000 5 C 2.524256 3.644982 4.408025 4.956465 0.000000 6 C 1.507594 2.559942 3.140472 3.808072 1.338322 7 H 1.097574 2.177965 3.485359 4.547339 2.644522 8 H 2.163962 1.100784 2.139410 3.225166 4.486295 9 H 2.887175 2.209533 1.092122 2.100270 4.909189 10 H 4.520609 3.520603 2.124111 1.086043 5.780298 11 H 3.515874 4.529736 5.089650 5.433491 1.086103 12 H 2.210005 2.863902 2.887698 3.313287 2.101207 13 H 2.791368 3.965962 5.007246 5.671330 1.088004 14 H 3.939829 2.798991 2.121923 1.087567 4.900967 15 H 1.102006 2.169816 2.759568 3.981059 3.206695 16 H 2.180248 1.097306 2.147567 2.659849 3.599667 6 7 8 9 10 6 C 0.000000 7 H 2.143646 0.000000 8 H 3.477719 2.419410 0.000000 9 H 3.576347 3.839679 2.550161 0.000000 10 H 4.609626 5.500709 4.135910 2.447290 0.000000 11 H 2.123689 3.728427 5.453279 5.599129 6.155718 12 H 1.090216 3.096220 3.885588 3.257815 3.932879 13 H 2.123531 2.455578 4.615150 5.518628 6.579470 14 H 3.953446 4.721273 3.544678 3.081472 1.846678 15 H 2.145588 1.763831 2.507882 2.644301 4.698864 16 H 2.783364 2.540301 1.766704 3.098847 3.743119 11 12 13 14 15 11 H 0.000000 12 H 2.449861 0.000000 13 H 1.846052 3.082801 0.000000 14 H 5.306366 3.558076 5.568023 0.000000 15 H 4.126934 2.584807 3.506295 4.535821 0.000000 16 H 4.405921 3.140170 3.857235 2.474733 3.075220 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 -0.717014 -0.946927 0.242522 2 6 0 0.670622 -0.910227 -0.461140 3 6 0 1.709489 -0.130319 0.305400 4 6 0 2.354401 0.952339 -0.145708 5 6 0 -2.594730 0.685456 -0.183362 6 6 0 -1.385451 0.402420 0.315277 7 1 0 -1.368369 -1.655300 -0.285315 8 1 0 1.014772 -1.948821 -0.582009 9 1 0 1.928996 -0.502037 1.308580 10 1 0 3.096291 1.471752 0.453707 11 1 0 -3.030351 1.677463 -0.107364 12 1 0 -0.810477 1.187971 0.806078 13 1 0 -3.198262 -0.067554 -0.685835 14 1 0 2.165320 1.357674 -1.137047 15 1 0 -0.576583 -1.345869 1.260138 16 1 0 0.554762 -0.491731 -1.468870 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0815978 1.8463215 1.6018011 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2133455786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914287. SCF Done: E(RB3LYP) = -234.559336343 A.U. after 7 cycles Convg = 0.8570D-08 -V/T = 2.0061 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 -0.000029309 0.000097161 -0.000070496 2 6 0.000024062 -0.000040385 0.000112353 3 6 0.000000227 -0.000017360 -0.000045636 4 6 -0.000010150 0.000026986 0.000003501 5 6 -0.000013241 0.000024887 -0.000012810 6 6 -0.000000248 -0.000057176 0.000000422 7 1 -0.000001997 -0.000018832 0.000006770 8 1 0.000001514 0.000000122 -0.000024883 9 1 0.000002333 -0.000002328 0.000014316 10 1 -0.000006953 -0.000006869 -0.000001632 11 1 0.000002511 -0.000005847 0.000005556 12 1 0.000019220 0.000004411 -0.000001841 13 1 0.000007361 -0.000015343 0.000004417 14 1 0.000000394 -0.000003017 -0.000006616 15 1 0.000001246 0.000005549 0.000006357 16 1 0.000003029 0.000008042 0.000010219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112353 RMS 0.000028858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000074781 RMS 0.000013407 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.61D-07 DEPred=-1.43D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.94D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00245 0.00595 0.02150 0.02153 0.02155 Eigenvalues --- 0.02156 0.02371 0.03533 0.03879 0.05182 Eigenvalues --- 0.05341 0.05513 0.06631 0.09457 0.10126 Eigenvalues --- 0.13272 0.13320 0.15519 0.15897 0.15999 Eigenvalues --- 0.16000 0.16010 0.16129 0.20972 0.21830 Eigenvalues --- 0.22032 0.22114 0.31051 0.33723 0.33856 Eigenvalues --- 0.37097 0.37224 0.37229 0.37230 0.37233 Eigenvalues --- 0.37243 0.37261 0.38940 0.43564 0.46438 Eigenvalues --- 0.46519 0.65104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.63813128D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48289 -0.37066 -0.13347 0.01191 0.00933 Iteration 1 RMS(Cart)= 0.00120475 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94095 0.00007 0.00003 0.00006 0.00010 2.94105 R2 2.84894 -0.00004 0.00016 -0.00003 0.00013 2.84907 R3 2.07411 0.00000 -0.00004 0.00001 -0.00004 2.07408 R4 2.08249 0.00000 -0.00007 0.00000 -0.00007 2.08242 R5 2.85035 -0.00004 0.00019 -0.00002 0.00016 2.85051 R6 2.08018 0.00000 -0.00006 0.00000 -0.00006 2.08012 R7 2.07361 0.00000 -0.00006 0.00001 -0.00006 2.07355 R8 2.52938 -0.00001 -0.00001 0.00000 -0.00001 2.52937 R9 2.06381 0.00000 -0.00002 0.00000 -0.00002 2.06379 R10 2.05232 0.00000 0.00000 -0.00001 -0.00001 2.05232 R11 2.05520 0.00000 -0.00001 0.00001 0.00000 2.05520 R12 2.52906 0.00000 -0.00001 0.00002 0.00001 2.52907 R13 2.05244 0.00000 0.00000 -0.00001 -0.00001 2.05242 R14 2.05603 0.00000 -0.00001 0.00001 -0.00001 2.05603 R15 2.06021 0.00000 -0.00001 0.00000 -0.00001 2.06020 A1 1.97800 0.00000 -0.00009 -0.00002 -0.00011 1.97789 A2 1.90384 -0.00001 0.00003 -0.00002 0.00001 1.90384 A3 1.88855 -0.00001 0.00003 -0.00003 0.00000 1.88855 A4 1.91531 0.00000 -0.00009 0.00001 -0.00008 1.91523 A5 1.91341 0.00001 -0.00006 0.00005 -0.00001 1.91340 A6 1.86091 0.00000 0.00021 0.00001 0.00022 1.86114 A7 1.97853 -0.00001 -0.00007 -0.00007 -0.00014 1.97839 A8 1.88195 -0.00001 0.00003 -0.00003 0.00000 1.88196 A9 1.90719 0.00000 0.00001 0.00000 0.00002 1.90720 A10 1.90532 0.00001 -0.00010 0.00011 0.00001 1.90533 A11 1.92009 0.00000 -0.00008 -0.00003 -0.00010 1.91999 A12 1.86712 0.00000 0.00023 0.00001 0.00024 1.86736 A13 2.18807 0.00000 -0.00007 -0.00001 -0.00008 2.18799 A14 2.01447 0.00001 -0.00003 0.00006 0.00003 2.01450 A15 2.08065 -0.00001 0.00010 -0.00005 0.00005 2.08070 A16 2.12937 0.00000 0.00003 -0.00002 0.00001 2.12937 A17 2.12340 -0.00001 -0.00003 -0.00004 -0.00007 2.12332 A18 2.03042 0.00001 0.00001 0.00006 0.00006 2.03048 A19 2.12881 0.00000 0.00003 -0.00001 0.00003 2.12884 A20 2.12578 -0.00001 -0.00005 -0.00006 -0.00010 2.12568 A21 2.02859 0.00001 0.00001 0.00007 0.00008 2.02867 A22 2.17966 0.00000 -0.00013 0.00000 -0.00013 2.17953 A23 2.01840 0.00001 0.00001 0.00004 0.00005 2.01844 A24 2.08506 -0.00001 0.00012 -0.00004 0.00008 2.08514 D1 1.15695 0.00001 0.00055 0.00080 0.00135 1.15830 D2 -3.01491 0.00002 0.00040 0.00088 0.00128 -3.01363 D3 -0.99139 0.00001 0.00069 0.00088 0.00157 -0.98982 D4 -2.98690 0.00001 0.00039 0.00079 0.00118 -2.98572 D5 -0.87557 0.00002 0.00024 0.00086 0.00110 -0.87447 D6 1.14794 0.00001 0.00053 0.00086 0.00140 1.14934 D7 -0.96892 0.00000 0.00067 0.00077 0.00144 -0.96748 D8 1.14241 0.00001 0.00052 0.00085 0.00137 1.14378 D9 -3.11727 0.00001 0.00081 0.00085 0.00166 -3.11560 D10 2.13959 0.00001 -0.00026 0.00080 0.00054 2.14013 D11 -0.98869 0.00001 -0.00031 0.00078 0.00047 -0.98823 D12 0.00663 0.00001 -0.00017 0.00084 0.00067 0.00729 D13 -3.12166 0.00001 -0.00022 0.00081 0.00059 -3.12107 D14 -2.03168 0.00000 -0.00034 0.00079 0.00045 -2.03123 D15 1.12322 0.00000 -0.00039 0.00076 0.00038 1.12360 D16 -2.09015 0.00001 0.00074 0.00056 0.00130 -2.08886 D17 1.04751 0.00001 0.00073 0.00054 0.00127 1.04878 D18 2.09493 0.00001 0.00082 0.00056 0.00138 2.09631 D19 -1.05059 0.00001 0.00081 0.00054 0.00135 -1.04924 D20 0.05107 0.00000 0.00065 0.00049 0.00114 0.05221 D21 -3.09446 0.00000 0.00063 0.00048 0.00111 -3.09334 D22 -3.13907 0.00001 -0.00016 0.00038 0.00021 -3.13886 D23 -0.00171 0.00000 -0.00011 0.00008 -0.00003 -0.00175 D24 0.00659 0.00001 -0.00015 0.00040 0.00024 0.00684 D25 -3.13923 0.00000 -0.00010 0.00010 -0.00001 -3.13924 D26 -3.13751 0.00000 -0.00012 -0.00005 -0.00017 -3.13769 D27 -0.00970 0.00000 -0.00007 -0.00003 -0.00010 -0.00980 D28 0.00712 -0.00001 0.00025 -0.00048 -0.00023 0.00689 D29 3.13494 -0.00001 0.00030 -0.00046 -0.00015 3.13478 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004739 0.001800 NO RMS Displacement 0.001205 0.001200 NO Predicted change in Energy=-1.168338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065152 1.457736 -0.148760 2 6 0 0.770592 0.667306 0.991309 3 6 0 0.427592 1.173017 2.370422 4 6 0 1.304693 1.655578 3.258891 5 6 0 1.056422 3.438621 -1.359239 6 6 0 0.529254 2.887926 -0.259264 7 1 0 0.232317 0.939195 -1.101542 8 1 0 0.467588 -0.387596 0.907475 9 1 0 -0.631269 1.132410 2.634746 10 1 0 0.997110 2.003749 4.240548 11 1 0 1.378993 4.475381 -1.385336 12 1 0 0.425408 3.488897 0.644398 13 1 0 1.183296 2.872158 -2.279440 14 1 0 2.367575 1.716162 3.036616 15 1 0 -1.020810 1.434230 0.036908 16 1 0 1.856545 0.702172 0.837987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556336 0.000000 3 C 2.560996 1.508425 0.000000 4 C 3.631485 2.530588 1.338487 0.000000 5 C 2.524238 3.645128 4.408940 4.956612 0.000000 6 C 1.507662 2.559948 3.141097 3.807546 1.338326 7 H 1.097553 2.178001 3.485303 4.547150 2.644369 8 H 2.163986 1.100753 2.139469 3.225595 4.486051 9 H 2.887688 2.209620 1.092109 2.100288 4.911092 10 H 4.520254 3.520646 2.124109 1.086039 5.781002 11 H 3.515889 4.529904 5.090824 5.433752 1.086096 12 H 2.210090 2.863718 2.888332 3.312066 2.101253 13 H 2.791171 3.966043 5.007932 5.671677 1.088002 14 H 3.938851 2.798881 2.121875 1.087564 4.899951 15 H 1.101971 2.169833 2.758874 3.979715 3.206509 16 H 2.180282 1.097277 2.147547 2.659756 3.599465 6 7 8 9 10 6 C 0.000000 7 H 2.143631 0.000000 8 H 3.477661 2.419065 0.000000 9 H 3.578260 3.839656 2.549778 0.000000 10 H 4.609660 5.500555 4.136218 2.447335 0.000000 11 H 2.123702 3.728272 5.453090 5.601577 6.156734 12 H 1.090208 3.096219 3.885639 3.260534 3.932532 13 H 2.123472 2.455229 4.614614 5.519837 6.580201 14 H 3.951617 4.720948 3.545277 3.081449 1.846709 15 H 2.145611 1.763932 2.508439 2.644163 4.697546 16 H 2.782657 2.540879 1.766812 3.098816 3.743014 11 12 13 14 15 11 H 0.000000 12 H 2.449958 0.000000 13 H 1.846089 3.082789 0.000000 14 H 5.305114 3.554899 5.567701 0.000000 15 H 4.126794 2.585004 3.505879 4.534190 0.000000 16 H 4.405488 3.138705 3.857519 2.474530 3.075192 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 -0.716733 -0.946636 0.242866 2 6 0 0.670599 -0.910109 -0.461518 3 6 0 1.710056 -0.130836 0.305037 4 6 0 2.354031 0.952677 -0.145348 5 6 0 -2.595198 0.684866 -0.182984 6 6 0 -1.385377 0.402726 0.314857 7 1 0 -1.368214 -1.655422 -0.284218 8 1 0 1.014345 -1.948736 -0.582967 9 1 0 1.930771 -0.503820 1.307469 10 1 0 3.096522 1.471478 0.453845 11 1 0 -3.031126 1.676773 -0.107542 12 1 0 -0.810152 1.188899 0.804350 13 1 0 -3.198798 -0.068889 -0.684250 14 1 0 2.163653 1.359176 -1.135959 15 1 0 -0.575695 -1.344678 1.260711 16 1 0 0.554425 -0.490916 -1.468890 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0832077 1.8461931 1.6016769 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2117136935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914287. SCF Done: E(RB3LYP) = -234.559336473 A.U. after 8 cycles Convg = 0.2165D-08 -V/T = 2.0061 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 0.000034596 0.000135006 -0.000040282 2 6 -0.000028836 0.000018310 0.000151723 3 6 0.000018214 -0.000037376 -0.000085929 4 6 -0.000008942 0.000011032 0.000007025 5 6 -0.000013758 0.000015667 0.000000748 6 6 -0.000018448 -0.000088308 -0.000011826 7 1 -0.000015474 -0.000024775 -0.000003623 8 1 0.000012219 -0.000013315 -0.000020852 9 1 -0.000002155 -0.000002099 0.000014067 10 1 -0.000006022 0.000006828 -0.000003513 11 1 0.000009478 -0.000003919 0.000004332 12 1 0.000011354 0.000006593 0.000000161 13 1 0.000005162 -0.000005422 -0.000004124 14 1 0.000003883 -0.000002287 0.000001450 15 1 -0.000016284 -0.000005811 -0.000005038 16 1 0.000015012 -0.000010123 -0.000004318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151723 RMS 0.000037166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076948 RMS 0.000016809 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.30D-07 DEPred=-1.17D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.38D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00342 0.02151 0.02154 0.02156 Eigenvalues --- 0.02163 0.02563 0.03618 0.03908 0.05311 Eigenvalues --- 0.05353 0.05950 0.06633 0.09058 0.10129 Eigenvalues --- 0.13266 0.13277 0.14984 0.15989 0.15996 Eigenvalues --- 0.16001 0.16029 0.16190 0.20842 0.22032 Eigenvalues --- 0.22143 0.22500 0.29680 0.33723 0.33885 Eigenvalues --- 0.37103 0.37208 0.37229 0.37230 0.37235 Eigenvalues --- 0.37239 0.37259 0.39287 0.46200 0.46470 Eigenvalues --- 0.47972 0.65226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.91231225D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65427 -0.59919 -0.09961 0.01504 0.02949 Iteration 1 RMS(Cart)= 0.00139977 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94105 0.00007 0.00021 0.00001 0.00022 2.94126 R2 2.84907 -0.00007 0.00002 -0.00009 -0.00008 2.84899 R3 2.07408 0.00001 -0.00003 0.00003 0.00000 2.07407 R4 2.08242 0.00002 -0.00005 0.00004 -0.00001 2.08241 R5 2.85051 -0.00008 0.00004 -0.00010 -0.00006 2.85045 R6 2.08012 0.00001 -0.00004 0.00002 -0.00003 2.08010 R7 2.07355 0.00002 -0.00004 0.00004 0.00000 2.07355 R8 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R9 2.06379 0.00000 -0.00002 0.00001 -0.00001 2.06378 R10 2.05232 0.00000 -0.00001 0.00000 -0.00001 2.05230 R11 2.05520 0.00001 0.00000 0.00001 0.00001 2.05521 R12 2.52907 0.00000 0.00001 -0.00002 -0.00001 2.52906 R13 2.05242 0.00000 -0.00001 0.00000 -0.00001 2.05241 R14 2.05603 0.00000 0.00000 0.00001 0.00000 2.05603 R15 2.06020 0.00000 -0.00001 0.00002 0.00001 2.06020 A1 1.97789 0.00000 -0.00009 0.00004 -0.00005 1.97784 A2 1.90384 0.00000 -0.00006 0.00005 -0.00001 1.90384 A3 1.88855 -0.00001 -0.00005 -0.00002 -0.00007 1.88848 A4 1.91523 0.00001 -0.00003 0.00007 0.00004 1.91527 A5 1.91340 0.00001 0.00005 -0.00002 0.00004 1.91344 A6 1.86114 -0.00001 0.00018 -0.00013 0.00004 1.86118 A7 1.97839 0.00000 -0.00010 0.00002 -0.00008 1.97831 A8 1.88196 0.00000 -0.00007 0.00003 -0.00004 1.88192 A9 1.90720 0.00000 -0.00003 0.00000 -0.00003 1.90717 A10 1.90533 0.00001 0.00006 0.00005 0.00011 1.90544 A11 1.91999 0.00001 -0.00004 0.00003 -0.00001 1.91998 A12 1.86736 -0.00001 0.00019 -0.00013 0.00006 1.86742 A13 2.18799 0.00001 -0.00005 0.00002 -0.00002 2.18796 A14 2.01450 0.00001 0.00005 0.00002 0.00008 2.01457 A15 2.08070 -0.00002 -0.00001 -0.00005 -0.00006 2.08064 A16 2.12937 0.00000 0.00000 -0.00002 -0.00002 2.12935 A17 2.12332 0.00000 -0.00007 0.00002 -0.00005 2.12328 A18 2.03048 0.00000 0.00007 0.00000 0.00007 2.03055 A19 2.12884 -0.00001 0.00001 -0.00004 -0.00002 2.12882 A20 2.12568 0.00000 -0.00010 0.00003 -0.00006 2.12561 A21 2.02867 0.00000 0.00008 0.00000 0.00008 2.02875 A22 2.17953 0.00002 -0.00009 0.00008 0.00000 2.17953 A23 2.01844 0.00000 0.00007 -0.00003 0.00004 2.01848 A24 2.08514 -0.00002 0.00002 -0.00005 -0.00003 2.08510 D1 1.15830 0.00000 0.00085 0.00058 0.00143 1.15973 D2 -3.01363 0.00001 0.00082 0.00067 0.00149 -3.01214 D3 -0.98982 0.00000 0.00099 0.00053 0.00152 -0.98830 D4 -2.98572 0.00001 0.00071 0.00073 0.00144 -2.98427 D5 -0.87447 0.00002 0.00068 0.00082 0.00151 -0.87296 D6 1.14934 0.00001 0.00085 0.00068 0.00154 1.15088 D7 -0.96748 0.00000 0.00087 0.00059 0.00146 -0.96602 D8 1.14378 0.00001 0.00084 0.00068 0.00152 1.14529 D9 -3.11560 -0.00001 0.00101 0.00054 0.00155 -3.11405 D10 2.14013 0.00001 0.00016 0.00120 0.00136 2.14149 D11 -0.98823 0.00001 0.00011 0.00114 0.00125 -0.98698 D12 0.00729 0.00000 0.00031 0.00105 0.00137 0.00866 D13 -3.12107 0.00000 0.00026 0.00100 0.00126 -3.11981 D14 -2.03123 0.00000 0.00008 0.00118 0.00126 -2.02996 D15 1.12360 0.00001 0.00003 0.00113 0.00116 1.12476 D16 -2.08886 0.00001 0.00088 0.00028 0.00116 -2.08770 D17 1.04878 0.00000 0.00085 0.00015 0.00100 1.04978 D18 2.09631 0.00001 0.00098 0.00019 0.00118 2.09749 D19 -1.04924 0.00000 0.00096 0.00007 0.00102 -1.04822 D20 0.05221 0.00001 0.00075 0.00031 0.00105 0.05326 D21 -3.09334 0.00000 0.00072 0.00018 0.00090 -3.09245 D22 -3.13886 -0.00001 0.00011 -0.00049 -0.00038 -3.13924 D23 -0.00175 0.00000 -0.00001 -0.00025 -0.00025 -0.00200 D24 0.00684 0.00000 0.00014 -0.00036 -0.00022 0.00661 D25 -3.13924 0.00000 0.00002 -0.00011 -0.00009 -3.13933 D26 -3.13769 0.00001 -0.00016 0.00010 -0.00006 -3.13775 D27 -0.00980 0.00001 -0.00011 0.00015 0.00005 -0.00975 D28 0.00689 0.00000 -0.00008 0.00018 0.00010 0.00699 D29 3.13478 0.00000 -0.00003 0.00024 0.00021 3.13500 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006151 0.001800 NO RMS Displacement 0.001400 0.001200 NO Predicted change in Energy=-8.973793D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065374 1.458147 -0.148467 2 6 0 0.770864 0.667245 0.991400 3 6 0 0.427325 1.172136 2.370643 4 6 0 1.303877 1.655692 3.259114 5 6 0 1.056168 3.438593 -1.359964 6 6 0 0.530480 2.887945 -0.259261 7 1 0 0.231681 0.939392 -1.101282 8 1 0 0.468254 -0.387697 0.906831 9 1 0 -0.631448 1.130170 2.635094 10 1 0 0.995873 2.003519 4.240754 11 1 0 1.379511 4.475101 -1.386249 12 1 0 0.428663 3.488733 0.644756 13 1 0 1.180819 2.872329 -2.280594 14 1 0 2.366671 1.717559 3.036754 15 1 0 -1.020492 1.435424 0.037818 16 1 0 1.856838 0.702651 0.838371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556450 0.000000 3 C 2.561001 1.508392 0.000000 4 C 3.631049 2.530544 1.338487 0.000000 5 C 2.524196 3.645639 4.410181 4.957416 0.000000 6 C 1.507622 2.559970 3.141821 3.807303 1.338322 7 H 1.097553 2.178096 3.485214 4.547059 2.644372 8 H 2.164048 1.100740 2.139510 3.225979 4.486034 9 H 2.888138 2.209639 1.092105 2.100251 4.912978 10 H 4.519792 3.520591 2.124090 1.086033 5.781964 11 H 3.515831 4.530279 5.092197 5.434536 1.086089 12 H 2.210082 2.863225 2.888825 3.310726 2.101233 13 H 2.791074 3.966913 5.009233 5.673069 1.088004 14 H 3.938133 2.798791 2.121851 1.087568 4.900051 15 H 1.101964 2.169878 2.758182 3.978436 3.206088 16 H 2.180360 1.097275 2.147506 2.659708 3.599879 6 7 8 9 10 6 C 0.000000 7 H 2.143628 0.000000 8 H 3.477567 2.418605 0.000000 9 H 3.580104 3.839518 2.549540 0.000000 10 H 4.609657 5.500337 4.136585 2.447254 0.000000 11 H 2.123680 3.728265 5.453018 5.603902 6.157845 12 H 1.090211 3.096223 3.885481 3.263142 3.931767 13 H 2.123433 2.455176 4.614672 5.521179 6.581566 14 H 3.950331 4.720918 3.545795 3.081407 1.846748 15 H 2.145598 1.763954 2.509047 2.643932 4.696076 16 H 2.782002 2.541543 1.766837 3.098798 3.742957 11 12 13 14 15 11 H 0.000000 12 H 2.449901 0.000000 13 H 1.846133 3.082753 0.000000 14 H 5.304854 3.551702 5.569015 0.000000 15 H 4.126453 2.585441 3.505068 4.532779 0.000000 16 H 4.405469 3.136786 3.859074 2.474440 3.075203 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 -0.716486 -0.946150 0.243142 2 6 0 0.670723 -0.909952 -0.461753 3 6 0 1.710651 -0.131329 0.304760 4 6 0 2.353974 0.952836 -0.144984 5 6 0 -2.596012 0.684133 -0.182447 6 6 0 -1.385367 0.403108 0.314011 7 1 0 -1.367942 -1.655616 -0.283058 8 1 0 1.013946 -1.948682 -0.583684 9 1 0 1.932270 -0.505246 1.306641 10 1 0 3.096616 1.471326 0.454281 11 1 0 -3.032100 1.676025 -0.107851 12 1 0 -0.809689 1.190210 0.801480 13 1 0 -3.200152 -0.070649 -0.681519 14 1 0 2.162759 1.360224 -1.135073 15 1 0 -0.574964 -1.343159 1.261316 16 1 0 0.554359 -0.490304 -1.468911 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0867178 1.8457536 1.6013410 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2086579858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914287. SCF Done: E(RB3LYP) = -234.559336578 A.U. after 8 cycles Convg = 0.3573D-08 -V/T = 2.0061 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 0.000054474 0.000098426 -0.000002501 2 6 -0.000046757 0.000034385 0.000111801 3 6 0.000016315 -0.000028583 -0.000074819 4 6 -0.000004572 0.000015846 0.000000134 5 6 -0.000022293 0.000008076 -0.000003620 6 6 -0.000019196 -0.000069122 -0.000007363 7 1 -0.000017457 -0.000019325 -0.000005044 8 1 0.000012129 -0.000015874 -0.000014237 9 1 -0.000005504 0.000001444 0.000004635 10 1 -0.000000340 0.000000079 0.000003869 11 1 0.000012347 -0.000001072 -0.000001104 12 1 0.000008467 0.000000693 0.000004131 13 1 0.000016758 0.000000975 -0.000004559 14 1 0.000002721 0.000001606 0.000007787 15 1 -0.000021451 -0.000010065 -0.000008862 16 1 0.000014358 -0.000017488 -0.000010250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111801 RMS 0.000030450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065360 RMS 0.000013703 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -1.05D-07 DEPred=-8.97D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.09D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00284 0.02150 0.02153 0.02159 Eigenvalues --- 0.02164 0.02681 0.03689 0.03970 0.05335 Eigenvalues --- 0.05389 0.06486 0.06635 0.08100 0.10133 Eigenvalues --- 0.13273 0.13342 0.14871 0.15979 0.15997 Eigenvalues --- 0.16002 0.16016 0.16514 0.20773 0.22029 Eigenvalues --- 0.22149 0.23146 0.27467 0.33723 0.33890 Eigenvalues --- 0.37034 0.37123 0.37229 0.37230 0.37234 Eigenvalues --- 0.37236 0.37260 0.38300 0.43647 0.46467 Eigenvalues --- 0.46623 0.66140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.54219201D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.62684 -0.49586 -0.63028 0.42952 0.06979 Iteration 1 RMS(Cart)= 0.00072912 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94126 0.00003 0.00022 -0.00007 0.00015 2.94142 R2 2.84899 -0.00005 -0.00018 -0.00001 -0.00020 2.84880 R3 2.07407 0.00001 0.00002 0.00001 0.00003 2.07411 R4 2.08241 0.00002 0.00003 0.00003 0.00006 2.08247 R5 2.85045 -0.00007 -0.00019 -0.00002 -0.00022 2.85023 R6 2.08010 0.00001 0.00002 0.00001 0.00003 2.08012 R7 2.07355 0.00002 0.00003 0.00002 0.00005 2.07360 R8 2.52937 0.00001 0.00000 0.00002 0.00003 2.52940 R9 2.06378 0.00000 0.00001 0.00000 0.00001 2.06379 R10 2.05230 0.00000 -0.00001 0.00001 0.00000 2.05231 R11 2.05521 0.00000 0.00001 0.00000 0.00001 2.05521 R12 2.52906 0.00001 0.00000 0.00001 0.00001 2.52908 R13 2.05241 0.00000 -0.00001 0.00001 0.00000 2.05241 R14 2.05603 0.00000 0.00001 0.00000 0.00001 2.05604 R15 2.06020 0.00000 0.00001 0.00000 0.00002 2.06022 A1 1.97784 0.00000 0.00002 -0.00001 0.00001 1.97785 A2 1.90384 0.00000 -0.00006 0.00004 -0.00002 1.90382 A3 1.88848 0.00000 -0.00009 0.00002 -0.00007 1.88841 A4 1.91527 0.00001 0.00010 0.00006 0.00016 1.91544 A5 1.91344 0.00000 0.00009 -0.00003 0.00007 1.91350 A6 1.86118 -0.00001 -0.00007 -0.00010 -0.00017 1.86101 A7 1.97831 0.00000 -0.00002 0.00000 -0.00002 1.97829 A8 1.88192 0.00000 -0.00007 0.00002 -0.00005 1.88186 A9 1.90717 0.00000 -0.00006 0.00000 -0.00006 1.90711 A10 1.90544 0.00001 0.00016 0.00003 0.00019 1.90563 A11 1.91998 0.00001 0.00006 0.00003 0.00009 1.92007 A12 1.86742 -0.00001 -0.00008 -0.00008 -0.00017 1.86725 A13 2.18796 0.00001 0.00003 0.00004 0.00007 2.18803 A14 2.01457 0.00000 0.00009 -0.00005 0.00003 2.01461 A15 2.08064 -0.00001 -0.00011 0.00001 -0.00010 2.08054 A16 2.12935 0.00000 -0.00004 0.00002 -0.00002 2.12932 A17 2.12328 0.00001 -0.00001 0.00004 0.00003 2.12331 A18 2.03055 -0.00001 0.00005 -0.00006 0.00000 2.03055 A19 2.12882 0.00000 -0.00004 -0.00001 -0.00005 2.12877 A20 2.12561 0.00001 -0.00002 0.00008 0.00006 2.12567 A21 2.02875 -0.00001 0.00006 -0.00007 -0.00001 2.02874 A22 2.17953 0.00003 0.00007 0.00007 0.00014 2.17967 A23 2.01848 -0.00001 0.00004 -0.00007 -0.00003 2.01845 A24 2.08510 -0.00001 -0.00011 0.00000 -0.00011 2.08500 D1 1.15973 0.00000 0.00055 0.00011 0.00066 1.16039 D2 -3.01214 0.00001 0.00069 0.00017 0.00085 -3.01129 D3 -0.98830 -0.00001 0.00052 0.00008 0.00060 -0.98770 D4 -2.98427 0.00001 0.00065 0.00022 0.00086 -2.98341 D5 -0.87296 0.00002 0.00079 0.00027 0.00106 -0.87190 D6 1.15088 0.00000 0.00062 0.00018 0.00080 1.15168 D7 -0.96602 -0.00001 0.00048 0.00014 0.00062 -0.96540 D8 1.14529 0.00000 0.00062 0.00019 0.00081 1.14611 D9 -3.11405 -0.00001 0.00045 0.00010 0.00055 -3.11350 D10 2.14149 0.00000 0.00088 -0.00002 0.00086 2.14235 D11 -0.98698 0.00000 0.00090 -0.00005 0.00085 -0.98613 D12 0.00866 0.00000 0.00087 -0.00011 0.00076 0.00942 D13 -3.11981 0.00000 0.00089 -0.00014 0.00074 -3.11906 D14 -2.02996 0.00000 0.00084 -0.00001 0.00083 -2.02913 D15 1.12476 0.00001 0.00086 -0.00005 0.00082 1.12557 D16 -2.08770 0.00000 0.00031 0.00036 0.00067 -2.08703 D17 1.04978 0.00000 0.00023 0.00033 0.00056 1.05034 D18 2.09749 0.00000 0.00030 0.00031 0.00061 2.09810 D19 -1.04822 0.00000 0.00022 0.00028 0.00050 -1.04772 D20 0.05326 0.00000 0.00027 0.00038 0.00065 0.05391 D21 -3.09245 0.00000 0.00019 0.00035 0.00054 -3.09191 D22 -3.13924 0.00000 -0.00004 0.00006 0.00002 -3.13922 D23 -0.00200 0.00000 -0.00016 0.00001 -0.00016 -0.00215 D24 0.00661 0.00000 0.00004 0.00009 0.00013 0.00674 D25 -3.13933 0.00000 -0.00008 0.00004 -0.00004 -3.13938 D26 -3.13775 0.00001 0.00019 -0.00012 0.00006 -3.13769 D27 -0.00975 0.00001 0.00017 -0.00009 0.00008 -0.00967 D28 0.00699 -0.00001 -0.00019 -0.00003 -0.00022 0.00678 D29 3.13500 -0.00001 -0.00021 0.00001 -0.00020 3.13479 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003436 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-3.618607D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065510 1.458353 -0.148318 2 6 0 0.770963 0.667208 0.991512 3 6 0 0.427224 1.171730 2.370716 4 6 0 1.303461 1.655853 3.259209 5 6 0 1.055944 3.438647 -1.360370 6 6 0 0.531120 2.887863 -0.259315 7 1 0 0.231244 0.939332 -1.101108 8 1 0 0.468574 -0.387775 0.906491 9 1 0 -0.631505 1.129123 2.635254 10 1 0 0.995209 2.003362 4.240885 11 1 0 1.379728 4.475021 -1.386583 12 1 0 0.430481 3.488506 0.644943 13 1 0 1.179653 2.872616 -2.281276 14 1 0 2.366233 1.718382 3.036905 15 1 0 -1.020348 1.435997 0.038241 16 1 0 1.856967 0.702723 0.838532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556531 0.000000 3 C 2.560961 1.508278 0.000000 4 C 3.630809 2.530499 1.338501 0.000000 5 C 2.524201 3.646016 4.410805 4.957835 0.000000 6 C 1.507518 2.559961 3.142128 3.807147 1.338329 7 H 1.097569 2.178165 3.485108 4.547022 2.644603 8 H 2.164087 1.100753 2.139561 3.226257 4.486109 9 H 2.888338 2.209564 1.092110 2.100204 4.913898 10 H 4.519567 3.520515 2.124089 1.086034 5.782542 11 H 3.515786 4.530493 5.092768 5.434786 1.086090 12 H 2.209974 2.862823 2.888902 3.309848 2.101183 13 H 2.791230 3.967618 5.010009 5.673871 1.088009 14 H 3.937841 2.798837 2.121884 1.087572 4.900224 15 H 1.101994 2.169921 2.757850 3.977820 3.205887 16 H 2.180407 1.097301 2.147492 2.659794 3.600290 6 7 8 9 10 6 C 0.000000 7 H 2.143668 0.000000 8 H 3.477473 2.418262 0.000000 9 H 3.580977 3.839369 2.549466 0.000000 10 H 4.609720 5.500245 4.136794 2.447150 0.000000 11 H 2.123661 3.728485 5.452997 5.604932 6.158356 12 H 1.090221 3.096235 3.885282 3.264328 3.931332 13 H 2.123477 2.455578 4.614937 5.521986 6.582417 14 H 3.949733 4.721043 3.546220 3.081393 1.846750 15 H 2.145579 1.763881 2.509361 2.643832 4.695380 16 H 2.781722 2.541882 1.766760 3.098794 3.743033 11 12 13 14 15 11 H 0.000000 12 H 2.449771 0.000000 13 H 1.846133 3.082748 0.000000 14 H 5.304667 3.549923 5.569854 0.000000 15 H 4.126276 2.585689 3.504860 4.532180 0.000000 16 H 4.405579 3.135750 3.860103 2.474623 3.075240 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 -0.716357 -0.945892 0.243253 2 6 0 0.670854 -0.909884 -0.461826 3 6 0 1.710912 -0.131566 0.304596 4 6 0 2.353911 0.952968 -0.144765 5 6 0 -2.596470 0.683785 -0.182097 6 6 0 -1.385358 0.403224 0.313504 7 1 0 -1.367704 -1.655872 -0.282421 8 1 0 1.013738 -1.948707 -0.584035 9 1 0 1.932983 -0.505903 1.306225 10 1 0 3.096729 1.471177 0.454525 11 1 0 -3.032472 1.675751 -0.107954 12 1 0 -0.809364 1.190833 0.799801 13 1 0 -3.200989 -0.071348 -0.680187 14 1 0 2.162367 1.360858 -1.134589 15 1 0 -0.574622 -1.342428 1.261616 16 1 0 0.554380 -0.490175 -1.468974 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0885128 1.8455422 1.6011585 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2077672535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914287. SCF Done: E(RB3LYP) = -234.559336627 A.U. after 7 cycles Convg = 0.9941D-08 -V/T = 2.0061 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 0.000024236 0.000020428 0.000005800 2 6 -0.000017565 0.000016788 0.000024937 3 6 0.000005869 -0.000006665 -0.000016335 4 6 -0.000003173 0.000001252 -0.000003667 5 6 -0.000006337 -0.000005291 0.000000297 6 6 -0.000005422 -0.000014024 -0.000005576 7 1 -0.000004933 -0.000004327 -0.000000847 8 1 0.000000778 -0.000003198 0.000001297 9 1 -0.000004815 -0.000000313 -0.000000895 10 1 -0.000000299 0.000004718 0.000001076 11 1 0.000007859 -0.000001153 -0.000003489 12 1 0.000001158 -0.000002135 0.000002205 13 1 0.000007730 0.000002275 -0.000002748 14 1 -0.000000592 0.000002281 0.000005930 15 1 -0.000006501 -0.000002198 -0.000004230 16 1 0.000002007 -0.000008437 -0.000003755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024937 RMS 0.000008421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018459 RMS 0.000004201 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -4.94D-08 DEPred=-3.62D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.44D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00254 0.00286 0.02146 0.02152 0.02154 Eigenvalues --- 0.02163 0.02748 0.03739 0.03953 0.05334 Eigenvalues --- 0.05422 0.05525 0.06631 0.07823 0.10126 Eigenvalues --- 0.13273 0.13457 0.15376 0.15929 0.15996 Eigenvalues --- 0.16002 0.16007 0.16874 0.20490 0.21766 Eigenvalues --- 0.22033 0.22209 0.27278 0.33719 0.33848 Eigenvalues --- 0.35303 0.37120 0.37228 0.37230 0.37233 Eigenvalues --- 0.37237 0.37268 0.37323 0.40971 0.46463 Eigenvalues --- 0.46510 0.65823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.31633 -0.37361 -0.05827 0.15531 -0.03977 Iteration 1 RMS(Cart)= 0.00010845 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94142 0.00000 0.00002 -0.00001 0.00002 2.94144 R2 2.84880 -0.00001 -0.00006 0.00000 -0.00006 2.84874 R3 2.07411 0.00000 0.00001 0.00000 0.00001 2.07411 R4 2.08247 0.00001 0.00002 0.00000 0.00002 2.08249 R5 2.85023 -0.00002 -0.00007 0.00000 -0.00007 2.85016 R6 2.08012 0.00000 0.00001 0.00000 0.00001 2.08013 R7 2.07360 0.00000 0.00002 0.00000 0.00002 2.07361 R8 2.52940 0.00000 0.00001 -0.00001 0.00000 2.52940 R9 2.06379 0.00000 0.00000 0.00000 0.00001 2.06380 R10 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R11 2.05521 0.00000 0.00000 0.00000 0.00000 2.05522 R12 2.52908 0.00000 0.00000 0.00000 0.00000 2.52908 R13 2.05241 0.00000 0.00000 0.00000 0.00001 2.05242 R14 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R15 2.06022 0.00000 0.00001 0.00000 0.00001 2.06023 A1 1.97785 0.00000 0.00001 0.00000 0.00002 1.97787 A2 1.90382 0.00000 0.00000 0.00001 0.00001 1.90382 A3 1.88841 0.00000 -0.00002 0.00000 -0.00002 1.88840 A4 1.91544 0.00000 0.00005 0.00001 0.00006 1.91550 A5 1.91350 0.00000 0.00002 -0.00002 0.00000 1.91350 A6 1.86101 0.00000 -0.00007 0.00000 -0.00007 1.86094 A7 1.97829 0.00000 0.00001 0.00000 0.00001 1.97830 A8 1.88186 0.00000 -0.00002 0.00001 0.00000 1.88186 A9 1.90711 0.00000 -0.00002 -0.00001 -0.00002 1.90709 A10 1.90563 0.00000 0.00005 -0.00002 0.00003 1.90566 A11 1.92007 0.00000 0.00004 0.00002 0.00005 1.92012 A12 1.86725 0.00000 -0.00007 0.00000 -0.00007 1.86718 A13 2.18803 0.00000 0.00003 0.00000 0.00003 2.18806 A14 2.01461 0.00000 0.00000 -0.00002 -0.00002 2.01459 A15 2.08054 0.00000 -0.00003 0.00002 -0.00002 2.08052 A16 2.12932 0.00000 -0.00001 0.00000 0.00000 2.12932 A17 2.12331 0.00001 0.00002 0.00001 0.00003 2.12334 A18 2.03055 -0.00001 -0.00001 -0.00002 -0.00003 2.03052 A19 2.12877 0.00000 -0.00001 0.00000 -0.00001 2.12876 A20 2.12567 0.00001 0.00003 0.00002 0.00005 2.12572 A21 2.02874 -0.00001 -0.00002 -0.00002 -0.00004 2.02870 A22 2.17967 0.00001 0.00005 0.00001 0.00006 2.17973 A23 2.01845 -0.00001 -0.00002 -0.00003 -0.00004 2.01840 A24 2.08500 0.00000 -0.00004 0.00002 -0.00002 2.08498 D1 1.16039 0.00000 0.00001 0.00001 0.00001 1.16040 D2 -3.01129 0.00000 0.00007 -0.00001 0.00005 -3.01123 D3 -0.98770 0.00000 -0.00004 -0.00001 -0.00004 -0.98775 D4 -2.98341 0.00000 0.00008 0.00002 0.00010 -2.98330 D5 -0.87190 0.00000 0.00014 0.00000 0.00015 -0.87176 D6 1.15168 0.00000 0.00004 0.00001 0.00005 1.15173 D7 -0.96540 0.00000 -0.00002 0.00003 0.00001 -0.96539 D8 1.14611 0.00000 0.00004 0.00001 0.00005 1.14616 D9 -3.11350 0.00000 -0.00006 0.00002 -0.00004 -3.11354 D10 2.14235 0.00000 0.00013 -0.00006 0.00007 2.14242 D11 -0.98613 0.00000 0.00013 -0.00004 0.00009 -0.98604 D12 0.00942 0.00000 0.00009 -0.00008 0.00001 0.00942 D13 -3.11906 0.00000 0.00009 -0.00006 0.00003 -3.11903 D14 -2.02913 0.00000 0.00013 -0.00007 0.00006 -2.02907 D15 1.12557 0.00000 0.00014 -0.00005 0.00008 1.12566 D16 -2.08703 0.00000 0.00004 0.00016 0.00019 -2.08684 D17 1.05034 0.00000 0.00001 0.00014 0.00015 1.05049 D18 2.09810 0.00000 0.00001 0.00016 0.00017 2.09826 D19 -1.04772 0.00000 -0.00001 0.00014 0.00013 -1.04759 D20 0.05391 0.00000 0.00005 0.00016 0.00021 0.05412 D21 -3.09191 0.00000 0.00002 0.00014 0.00017 -3.09174 D22 -3.13922 0.00000 -0.00001 -0.00006 -0.00007 -3.13928 D23 -0.00215 0.00000 -0.00002 -0.00002 -0.00004 -0.00220 D24 0.00674 0.00000 0.00001 -0.00004 -0.00002 0.00672 D25 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D26 -3.13769 0.00000 0.00002 0.00005 0.00007 -3.13762 D27 -0.00967 0.00000 0.00001 0.00003 0.00004 -0.00963 D28 0.00678 0.00000 -0.00003 0.00000 -0.00003 0.00675 D29 3.13479 0.00000 -0.00003 -0.00002 -0.00005 3.13474 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-4.145120D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5565 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5075 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0976 -DE/DX = 0.0 ! ! R4 R(1,15) 1.102 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5083 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3385 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0921 -DE/DX = 0.0 ! ! R10 R(4,10) 1.086 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0876 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3383 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(5,13) 1.088 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3227 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0808 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.198 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7464 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.6357 -DE/DX = 0.0 ! ! A6 A(7,1,15) 106.6281 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3479 -DE/DX = 0.0 ! ! A8 A(1,2,8) 107.8228 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.2696 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.1847 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.0118 -DE/DX = 0.0 ! ! A12 A(8,2,16) 106.9858 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.365 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.4285 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.206 -DE/DX = 0.0 ! ! A16 A(3,4,10) 122.0013 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.6564 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3418 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.9697 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.7919 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.2382 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.8859 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.6484 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.4616 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 66.4855 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.534 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -56.5913 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -170.9367 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -49.9562 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 65.9864 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -55.3135 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 65.667 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -178.3903 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 122.7475 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -56.5012 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 0.5395 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -178.7092 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) -116.2608 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) 64.4905 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -119.5783 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 60.1798 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 120.2121 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -60.0299 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) 3.0887 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) -177.1532 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.864 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -0.1234 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.3864 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.8731 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.7765 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.5543 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 0.3883 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 179.6105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065510 1.458353 -0.148318 2 6 0 0.770963 0.667208 0.991512 3 6 0 0.427224 1.171730 2.370716 4 6 0 1.303461 1.655853 3.259209 5 6 0 1.055944 3.438647 -1.360370 6 6 0 0.531120 2.887863 -0.259315 7 1 0 0.231244 0.939332 -1.101108 8 1 0 0.468574 -0.387775 0.906491 9 1 0 -0.631505 1.129123 2.635254 10 1 0 0.995209 2.003362 4.240885 11 1 0 1.379728 4.475021 -1.386583 12 1 0 0.430481 3.488506 0.644943 13 1 0 1.179653 2.872616 -2.281276 14 1 0 2.366233 1.718382 3.036905 15 1 0 -1.020348 1.435997 0.038241 16 1 0 1.856967 0.702723 0.838532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556531 0.000000 3 C 2.560961 1.508278 0.000000 4 C 3.630809 2.530499 1.338501 0.000000 5 C 2.524201 3.646016 4.410805 4.957835 0.000000 6 C 1.507518 2.559961 3.142128 3.807147 1.338329 7 H 1.097569 2.178165 3.485108 4.547022 2.644603 8 H 2.164087 1.100753 2.139561 3.226257 4.486109 9 H 2.888338 2.209564 1.092110 2.100204 4.913898 10 H 4.519567 3.520515 2.124089 1.086034 5.782542 11 H 3.515786 4.530493 5.092768 5.434786 1.086090 12 H 2.209974 2.862823 2.888902 3.309848 2.101183 13 H 2.791230 3.967618 5.010009 5.673871 1.088009 14 H 3.937841 2.798837 2.121884 1.087572 4.900224 15 H 1.101994 2.169921 2.757850 3.977820 3.205887 16 H 2.180407 1.097301 2.147492 2.659794 3.600290 6 7 8 9 10 6 C 0.000000 7 H 2.143668 0.000000 8 H 3.477473 2.418262 0.000000 9 H 3.580977 3.839369 2.549466 0.000000 10 H 4.609720 5.500245 4.136794 2.447150 0.000000 11 H 2.123661 3.728485 5.452997 5.604932 6.158356 12 H 1.090221 3.096235 3.885282 3.264328 3.931332 13 H 2.123477 2.455578 4.614937 5.521986 6.582417 14 H 3.949733 4.721043 3.546220 3.081393 1.846750 15 H 2.145579 1.763881 2.509361 2.643832 4.695380 16 H 2.781722 2.541882 1.766760 3.098794 3.743033 11 12 13 14 15 11 H 0.000000 12 H 2.449771 0.000000 13 H 1.846133 3.082748 0.000000 14 H 5.304667 3.549923 5.569854 0.000000 15 H 4.126276 2.585689 3.504860 4.532180 0.000000 16 H 4.405579 3.135750 3.860103 2.474623 3.075240 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 -0.716357 -0.945892 0.243253 2 6 0 0.670854 -0.909884 -0.461826 3 6 0 1.710912 -0.131566 0.304596 4 6 0 2.353911 0.952968 -0.144765 5 6 0 -2.596470 0.683785 -0.182097 6 6 0 -1.385358 0.403224 0.313504 7 1 0 -1.367704 -1.655872 -0.282421 8 1 0 1.013738 -1.948707 -0.584035 9 1 0 1.932983 -0.505903 1.306225 10 1 0 3.096729 1.471177 0.454525 11 1 0 -3.032472 1.675751 -0.107954 12 1 0 -0.809364 1.190833 0.799801 13 1 0 -3.200989 -0.071348 -0.680187 14 1 0 2.162367 1.360858 -1.134589 15 1 0 -0.574622 -1.342428 1.261616 16 1 0 0.554380 -0.490175 -1.468974 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0885128 1.8455422 1.6011585 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18603 -10.18368 -10.18354 -10.18120 -10.17307 Alpha occ. eigenvalues -- -10.16950 -0.81138 -0.76852 -0.71323 -0.63286 Alpha occ. eigenvalues -- -0.56163 -0.54505 -0.47279 -0.45900 -0.43184 Alpha occ. eigenvalues -- -0.42987 -0.39218 -0.36906 -0.36183 -0.33593 Alpha occ. eigenvalues -- -0.32862 -0.25918 -0.24608 Alpha virt. eigenvalues -- 0.01754 0.02797 0.11356 0.12478 0.13024 Alpha virt. eigenvalues -- 0.13446 0.15018 0.17260 0.18028 0.18840 Alpha virt. eigenvalues -- 0.19232 0.20066 0.23429 0.29402 0.31031 Alpha virt. eigenvalues -- 0.37145 0.37720 0.51404 0.51881 0.54376 Alpha virt. eigenvalues -- 0.56136 0.57691 0.59019 0.63393 0.64468 Alpha virt. eigenvalues -- 0.66248 0.67418 0.69835 0.70779 0.72764 Alpha virt. eigenvalues -- 0.74092 0.77847 0.84614 0.86288 0.88632 Alpha virt. eigenvalues -- 0.89137 0.91493 0.92899 0.95606 0.96359 Alpha virt. eigenvalues -- 0.97810 0.99507 1.00042 1.10234 1.13927 Alpha virt. eigenvalues -- 1.18471 1.23873 1.29960 1.33573 1.47788 Alpha virt. eigenvalues -- 1.58217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.141278 0.305213 -0.053374 -0.001116 -0.040540 0.358273 2 C 0.305213 5.129007 0.363094 -0.040201 -0.000561 -0.052358 3 C -0.053374 0.363094 4.859440 0.647099 0.000173 -0.003414 4 C -0.001116 -0.040201 0.647099 4.999594 0.000108 0.000671 5 C -0.040540 -0.000561 0.000173 0.000108 5.000249 0.649653 6 C 0.358273 -0.052358 -0.003414 0.000671 0.649653 4.860783 7 H 0.368416 -0.031301 0.004780 -0.000116 -0.004449 -0.046448 8 H -0.039472 0.360791 -0.037810 0.001060 -0.000064 0.005869 9 H -0.001412 -0.055171 0.369964 -0.045439 -0.000005 -0.000495 10 H -0.000131 0.004845 -0.026670 0.365606 0.000000 -0.000027 11 H 0.004887 -0.000128 0.000005 0.000002 0.367458 -0.027844 12 H -0.055053 -0.003947 0.008443 0.002300 -0.043305 0.370281 13 H -0.011313 0.000135 0.000006 -0.000001 0.373780 -0.039939 14 H 0.000221 -0.011273 -0.039698 0.375298 -0.000008 0.000020 15 H 0.367616 -0.048060 -0.005671 0.000208 0.000218 -0.039924 16 H -0.038726 0.372317 -0.045248 -0.004912 0.001546 -0.002558 7 8 9 10 11 12 1 C 0.368416 -0.039472 -0.001412 -0.000131 0.004887 -0.055053 2 C -0.031301 0.360791 -0.055171 0.004845 -0.000128 -0.003947 3 C 0.004780 -0.037810 0.369964 -0.026670 0.000005 0.008443 4 C -0.000116 0.001060 -0.045439 0.365606 0.000002 0.002300 5 C -0.004449 -0.000064 -0.000005 0.000000 0.367458 -0.043305 6 C -0.046448 0.005869 -0.000495 -0.000027 -0.027844 0.370281 7 H 0.607950 -0.003540 -0.000018 0.000003 0.000104 0.005009 8 H -0.003540 0.615340 -0.002295 -0.000211 0.000003 0.000109 9 H -0.000018 -0.002295 0.611366 -0.007434 0.000000 0.000150 10 H 0.000003 -0.000211 -0.007434 0.581630 0.000000 0.000023 11 H 0.000104 0.000003 0.000000 0.000000 0.582223 -0.006994 12 H 0.005009 0.000109 0.000150 0.000023 -0.006994 0.592228 13 H 0.006263 -0.000010 0.000000 0.000000 -0.041965 0.005358 14 H -0.000005 0.000179 0.005563 -0.041332 0.000000 0.000076 15 H -0.035855 -0.002320 0.004361 0.000006 -0.000215 -0.001325 16 H -0.002171 -0.035269 0.005030 0.000116 -0.000046 -0.000054 13 14 15 16 1 C -0.011313 0.000221 0.367616 -0.038726 2 C 0.000135 -0.011273 -0.048060 0.372317 3 C 0.000006 -0.039698 -0.005671 -0.045248 4 C -0.000001 0.375298 0.000208 -0.004912 5 C 0.373780 -0.000008 0.000218 0.001546 6 C -0.039939 0.000020 -0.039924 -0.002558 7 H 0.006263 -0.000005 -0.035855 -0.002171 8 H -0.000010 0.000179 -0.002320 -0.035269 9 H 0.000000 0.005563 0.004361 0.005030 10 H 0.000000 -0.041332 0.000006 0.000116 11 H -0.041965 0.000000 -0.000215 -0.000046 12 H 0.005358 0.000076 -0.001325 -0.000054 13 H 0.588405 0.000000 0.000220 0.000048 14 H 0.000000 0.580808 0.000018 0.005981 15 H 0.000220 0.000018 0.617886 0.005718 16 H 0.000048 0.005981 0.005718 0.600904 Mulliken atomic charges: 1 1 C -0.304767 2 C -0.292403 3 C -0.041121 4 C -0.300160 5 C -0.304253 6 C -0.032543 7 H 0.131380 8 H 0.137639 9 H 0.115835 10 H 0.123574 11 H 0.122512 12 H 0.126700 13 H 0.119013 14 H 0.124152 15 H 0.137118 16 H 0.137325 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036269 2 C -0.017440 3 C 0.074713 4 C -0.052434 5 C -0.062728 6 C 0.094157 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 794.2581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1610 Y= -0.3786 Z= 0.0835 Tot= 0.4198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3699 YY= -37.0103 ZZ= -38.3288 XY= 0.7039 XZ= 1.5911 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1335 YY= 1.2260 ZZ= -0.0924 XY= 0.7039 XZ= 1.5911 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0836 YYY= -0.1570 ZZZ= 0.1560 XYY= -0.4457 XXY= 4.3319 XXZ= -0.8140 XZZ= 3.5924 YZZ= -0.7357 YYZ= 0.0640 XYZ= -1.5837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -794.9412 YYYY= -213.1942 ZZZZ= -92.4472 XXXY= 9.8843 XXXZ= 24.6611 YYYX= -3.5652 YYYZ= 1.3005 ZZZX= 1.2236 ZZZY= -2.0822 XXYY= -155.1973 XXZZ= -149.6295 YYZZ= -51.3021 XXYZ= 1.5354 YYXZ= -0.6371 ZZXY= 3.0941 N-N= 2.152077672535D+02 E-N=-9.731912945183D+02 KE= 2.331448730398D+02 1|1|UNPC-CHWS-LAP72|FOpt|RB3LYP|6-31G|C6H10|ECM10|30-Nov-2012|0||# opt b3lyp/6-31g geom=connectivity||hexadiene opt gauche C1 6-31G||0,1|C,0 .0655096221,1.4583532822,-0.1483184359|C,0.7709633656,0.6672079997,0.9 915115097|C,0.427224064,1.1717296198,2.3707156958|C,1.3034605065,1.655 853476,3.2592088192|C,1.0559441558,3.4386473035,-1.3603696278|C,0.5311 199868,2.8878629247,-0.259314962|H,0.2312437998,0.9393322866,-1.101107 8602|H,0.4685738896,-0.3877754111,0.9064908909|H,-0.6315049926,1.12912 33744,2.6352542711|H,0.9952093764,2.003361947,4.2408852647|H,1.3797276 02,4.4750205006,-1.3865828887|H,0.4304810577,3.4885055951,0.6449428962 |H,1.1796534769,2.8726160458,-2.281275972|H,2.3662328506,1.7183822013, 3.0369052595|H,-1.0203482659,1.4359967071,0.0382413796|H,1.8569674949, 0.7027226972,0.8385320198||Version=EM64W-G09RevC.01|State=1-A|HF=-234. 5593366|RMSD=9.941e-009|RMSF=8.421e-006|Dipole=-0.088771,-0.1388745,0. 0106351|Quadrupole=0.0614306,-0.2379138,0.1764833,0.7520922,-0.6446189 ,1.191854|PG=C01 [X(C6H10)]||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 5 minutes 58.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 13:58:07 2012.