Entering Link 1 = C:\G09W\l1.exe PID= 4188. 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 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\gauche hexadiene C2 2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- hexadiene opt gauche C2 2 ------------------------- 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 -0.30019 3.87453 0.52792 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 -0.04617 4.9066 0.40464 H 1.18405 3.18668 -0.89094 H -1.07885 3.59244 1.20543 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) -88.27 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 91.7043 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 149.3354 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -30.6903 estimate D2E/DX2 ! ! D14 D(15,1,6,5) 34.1246 estimate D2E/DX2 ! ! D15 D(15,1,6,12) -145.9011 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-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 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 -0.300193 3.874529 0.527920 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 -0.046175 4.906603 0.404640 12 1 0 1.184050 3.186682 -0.890937 13 1 0 -1.078848 3.592443 1.205432 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 3.258122 3.404476 3.767128 0.000000 6 C 1.394829 2.416183 3.104091 3.646055 1.395138 7 H 1.070000 1.993403 3.275759 4.262850 3.229671 8 H 1.993374 1.070000 1.992989 3.148636 4.174535 9 H 2.945661 2.165375 1.099680 2.165806 3.819606 10 H 4.321461 3.385411 2.141313 1.070000 4.366919 11 H 3.385346 4.210673 4.316482 4.432793 1.070000 12 H 2.165365 3.068688 3.919656 4.269470 2.165471 13 H 2.642569 3.308714 3.135433 3.633706 1.070000 14 H 3.551395 2.642672 2.141313 1.070000 3.884547 15 H 1.070000 1.993403 2.617174 3.791708 2.502245 16 H 1.993374 1.070000 1.992989 2.433913 3.615237 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 4.090291 5.171039 4.777178 4.946964 12 H 1.099604 2.321529 3.880334 4.698331 5.188550 13 H 2.141053 3.587034 4.126983 3.251488 4.059303 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 4.403417 3.938933 4.037189 0.000000 15 H 3.544148 2.945434 2.345079 4.194610 0.000000 16 H 4.405049 2.913542 3.910134 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 -0.752794 -1.021430 0.130312 2 6 0 0.622303 -1.031970 -0.105207 3 6 0 1.433696 -0.046117 0.456004 4 6 0 1.967951 0.959915 -0.350028 5 6 0 -1.738268 1.178999 0.288088 6 6 0 -1.545813 -0.011218 -0.413876 7 1 0 -1.141327 -1.953544 -0.223390 8 1 0 0.993635 -1.977002 0.232324 9 1 0 1.652761 -0.061639 1.533531 10 1 0 2.590497 1.716259 0.080415 11 1 0 -2.346283 1.954110 -0.129549 12 1 0 -2.019016 -0.152609 -1.396331 13 1 0 -1.277857 1.316724 1.244097 14 1 0 1.755069 0.974987 -1.398529 15 1 0 -0.891747 -0.995741 1.190940 16 1 0 0.761824 -0.990618 -1.165265 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5824689 2.6146868 2.0417187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6014095834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.631694123 A.U. after 12 cycles Convg = 0.3585D-08 -V/T = 1.9993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17315 -11.17090 -11.16270 -11.16099 -11.14208 Alpha occ. eigenvalues -- -11.14127 -1.14418 -1.04722 -0.97011 -0.87582 Alpha occ. eigenvalues -- -0.76915 -0.75338 -0.67326 -0.64055 -0.60834 Alpha occ. eigenvalues -- -0.59618 -0.56627 -0.52886 -0.51383 -0.47090 Alpha occ. eigenvalues -- -0.46310 -0.33953 -0.33645 Alpha virt. eigenvalues -- 0.16411 0.17854 0.28459 0.29042 0.30077 Alpha virt. eigenvalues -- 0.32267 0.33339 0.35670 0.37422 0.38493 Alpha virt. eigenvalues -- 0.39503 0.40189 0.50048 0.52771 0.56292 Alpha virt. eigenvalues -- 0.57982 0.60356 0.89025 0.90344 0.93137 Alpha virt. eigenvalues -- 0.93610 0.95201 1.03661 1.04787 1.05539 Alpha virt. eigenvalues -- 1.06689 1.09986 1.10217 1.14629 1.17132 Alpha virt. eigenvalues -- 1.20123 1.27699 1.30333 1.31772 1.34639 Alpha virt. eigenvalues -- 1.35359 1.36992 1.37618 1.38118 1.44528 Alpha virt. eigenvalues -- 1.48123 1.56111 1.60285 1.63602 1.66400 Alpha virt. eigenvalues -- 1.75310 1.79424 1.97602 2.08225 2.37026 Alpha virt. eigenvalues -- 2.60435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.681463 0.157604 -0.112641 0.001435 -0.114546 0.221835 2 C 0.157604 5.662466 0.230466 -0.108317 0.000672 -0.112689 3 C -0.112641 0.230466 5.350386 0.558051 0.001361 -0.001742 4 C 0.001435 -0.108317 0.558051 5.195666 0.000446 0.001599 5 C -0.114546 0.000672 0.001361 0.000446 5.208123 0.552364 6 C 0.221835 -0.112689 -0.001742 0.001599 0.552364 5.359972 7 H 0.407300 -0.060476 0.006652 -0.000145 0.004177 -0.060892 8 H -0.064423 0.403930 -0.065693 0.002437 -0.000152 0.007047 9 H 0.000981 -0.045221 0.398015 -0.028791 -0.000037 0.000000 10 H -0.000095 0.003315 -0.048459 0.389866 0.000044 0.000004 11 H 0.003089 -0.000072 0.000019 0.000042 0.390406 -0.047261 12 H -0.044643 0.001574 -0.000036 -0.000008 -0.029965 0.402718 13 H -0.000243 -0.000264 0.001176 0.000354 0.397853 -0.053301 14 H -0.000032 -0.000367 -0.053279 0.398211 0.000115 0.000318 15 H 0.407837 -0.066073 -0.003117 0.000152 -0.004983 -0.062081 16 H -0.064580 0.408516 -0.063429 -0.003146 0.000435 -0.002266 7 8 9 10 11 12 1 C 0.407300 -0.064423 0.000981 -0.000095 0.003089 -0.044643 2 C -0.060476 0.403930 -0.045221 0.003315 -0.000072 0.001574 3 C 0.006652 -0.065693 0.398015 -0.048459 0.000019 -0.000036 4 C -0.000145 0.002437 -0.028791 0.389866 0.000042 -0.000008 5 C 0.004177 -0.000152 -0.000037 0.000044 0.390406 -0.029965 6 C -0.060892 0.007047 0.000000 0.000004 -0.047261 0.402718 7 H 0.508951 -0.006497 -0.000056 0.000001 -0.000084 -0.003654 8 H -0.006497 0.517521 -0.001953 -0.000091 0.000001 -0.000044 9 H -0.000056 -0.001953 0.454756 -0.000823 0.000000 0.000003 10 H 0.000001 -0.000091 -0.000823 0.468401 0.000000 0.000000 11 H -0.000084 0.000001 0.000000 0.000000 0.466756 -0.000999 12 H -0.003654 -0.000044 0.000003 0.000000 -0.000999 0.450434 13 H 0.000044 0.000014 0.000130 0.000003 -0.019458 0.001618 14 H 0.000002 0.000083 0.001616 -0.019573 0.000001 0.000011 15 H -0.019166 -0.002288 0.002104 0.000005 0.000158 0.002899 16 H -0.002447 -0.019085 0.003038 0.000262 0.000004 0.001103 13 14 15 16 1 C -0.000243 -0.000032 0.407837 -0.064580 2 C -0.000264 -0.000367 -0.066073 0.408516 3 C 0.001176 -0.053279 -0.003117 -0.063429 4 C 0.000354 0.398211 0.000152 -0.003146 5 C 0.397853 0.000115 -0.004983 0.000435 6 C -0.053301 0.000318 -0.062081 -0.002266 7 H 0.000044 0.000002 -0.019166 -0.002447 8 H 0.000014 0.000083 -0.002288 -0.019085 9 H 0.000130 0.001616 0.002104 0.003038 10 H 0.000003 -0.019573 0.000005 0.000262 11 H -0.019458 0.000001 0.000158 0.000004 12 H 0.001618 0.000011 0.002899 0.001103 13 H 0.461555 0.000008 0.002316 0.000038 14 H 0.000008 0.461195 0.000011 0.002859 15 H 0.002316 0.000011 0.509116 0.006071 16 H 0.000038 0.002859 0.006071 0.508968 Mulliken atomic charges: 1 1 C -0.480341 2 C -0.475066 3 C -0.197728 4 C -0.407851 5 C -0.406314 6 C -0.205626 7 H 0.226289 8 H 0.229194 9 H 0.216236 10 H 0.207141 11 H 0.207398 12 H 0.218988 13 H 0.208159 14 H 0.208821 15 H 0.227039 16 H 0.223660 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027013 2 C -0.022212 3 C 0.018508 4 C 0.008111 5 C 0.009243 6 C 0.013362 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 662.5763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0074 Y= -0.4205 Z= 0.0125 Tot= 0.4207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8455 YY= -38.2234 ZZ= -36.5863 XY= 0.5180 XZ= 1.8618 YZ= 0.2783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9604 YY= 0.6616 ZZ= 2.2988 XY= 0.5180 XZ= 1.8618 YZ= 0.2783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6166 YYY= -0.7404 ZZZ= 0.0765 XYY= -0.6234 XXY= 5.5045 XXZ= -2.4973 XZZ= 0.8570 YZZ= 0.0572 YYZ= 0.3698 XYZ= -1.2949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -595.7973 YYYY= -257.1204 ZZZZ= -94.0704 XXXY= 6.5984 XXXZ= 17.1204 YYYX= -1.6585 YYYZ= 0.8778 ZZZX= 3.3872 ZZZY= 0.3740 XXYY= -122.7078 XXZZ= -104.3350 YYZZ= -60.7734 XXYZ= -0.7285 YYXZ= 2.4288 ZZXY= 1.4160 N-N= 2.266014095834D+02 E-N=-9.917562563978D+02 KE= 2.317864933894D+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 -0.075664690 -0.019008914 -0.069508443 2 6 0.071466805 -0.070682050 0.001006758 3 6 0.035453339 0.061705234 0.128367143 4 6 -0.070378563 -0.040038863 -0.036794985 5 6 0.051440500 -0.049405974 -0.052628259 6 6 -0.012796390 0.144216311 0.040337742 7 1 -0.004606561 -0.009736878 -0.013224468 8 1 0.002049846 -0.016834518 -0.004874504 9 1 0.014460275 0.005954391 -0.005441513 10 1 0.003882504 0.001988685 0.002208223 11 1 -0.002466929 0.002775926 0.003294282 12 1 -0.011635660 -0.002456681 0.012840948 13 1 -0.001789094 0.002342605 0.000967667 14 1 0.001794271 0.001249604 0.001761433 15 1 -0.016993027 -0.004586539 -0.005518078 16 1 0.015783373 -0.007482339 -0.002793948 ------------------------------------------------------------------- Cartesian Forces: Max 0.144216311 RMS 0.041538913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.127367295 RMS 0.027896141 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=-9.96522042D-02 EMin= 2.14924765D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.07208124 RMS(Int)= 0.00200571 Iteration 2 RMS(Cart)= 0.00266452 RMS(Int)= 0.00009239 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00009235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.12737 0.00000 0.15390 0.15390 2.79037 R2 2.63584 0.09886 0.00000 0.11934 0.11934 2.75518 R3 2.02201 0.01513 0.00000 0.02184 0.02184 2.04385 R4 2.02201 0.01604 0.00000 0.02316 0.02316 2.04517 R5 2.63562 0.09542 0.00000 0.11515 0.11515 2.75077 R6 2.02201 0.01645 0.00000 0.02376 0.02376 2.04577 R7 2.02201 0.01523 0.00000 0.02199 0.02199 2.04400 R8 2.63697 -0.07976 0.00000 -0.09646 -0.09646 2.54052 R9 2.07809 -0.01644 0.00000 -0.02565 -0.02565 2.05244 R10 2.02201 0.00175 0.00000 0.00253 0.00253 2.02453 R11 2.02201 0.00122 0.00000 0.00175 0.00175 2.02376 R12 2.63643 -0.07923 0.00000 -0.09573 -0.09573 2.54070 R13 2.02201 0.00171 0.00000 0.00247 0.00247 2.02448 R14 2.02201 0.00130 0.00000 0.00187 0.00187 2.02388 R15 2.07795 -0.01725 0.00000 -0.02690 -0.02690 2.05105 A1 2.09437 -0.02417 0.00000 -0.05010 -0.04988 2.04449 A2 1.87078 0.00547 0.00000 0.00929 0.00934 1.88013 A3 1.87078 0.01024 0.00000 0.02512 0.02531 1.89610 A4 1.87078 0.00927 0.00000 0.02012 0.02005 1.89083 A5 1.87078 0.00742 0.00000 0.01718 0.01745 1.88824 A6 1.87699 -0.00769 0.00000 -0.02134 -0.02156 1.85542 A7 2.09455 -0.02308 0.00000 -0.04795 -0.04775 2.04679 A8 1.87074 0.00560 0.00000 0.00985 0.00984 1.88059 A9 1.87074 0.00999 0.00000 0.02490 0.02507 1.89581 A10 1.87074 0.00818 0.00000 0.01689 0.01682 1.88757 A11 1.87074 0.00701 0.00000 0.01624 0.01651 1.88725 A12 1.87696 -0.00715 0.00000 -0.01953 -0.01973 1.85723 A13 2.09429 0.02433 0.00000 0.05188 0.05188 2.14617 A14 2.09462 -0.01060 0.00000 -0.02182 -0.02182 2.07280 A15 2.09427 -0.01374 0.00000 -0.03006 -0.03006 2.06421 A16 2.09440 0.00444 0.00000 0.01165 0.01165 2.10605 A17 2.09440 0.00034 0.00000 0.00089 0.00089 2.09528 A18 2.09440 -0.00478 0.00000 -0.01254 -0.01254 2.08185 A19 2.09440 0.00439 0.00000 0.01152 0.01152 2.10591 A20 2.09440 0.00057 0.00000 0.00151 0.00151 2.09590 A21 2.09440 -0.00496 0.00000 -0.01303 -0.01303 2.08137 A22 2.09440 0.02359 0.00000 0.05030 0.05030 2.14470 A23 2.09453 -0.00938 0.00000 -0.01881 -0.01881 2.07572 A24 2.09426 -0.01421 0.00000 -0.03149 -0.03149 2.06276 D1 1.19642 0.00118 0.00000 0.00672 0.00653 1.20295 D2 -2.95054 0.00038 0.00000 0.00335 0.00324 -2.94730 D3 -0.93980 -0.00028 0.00000 -0.00226 -0.00226 -0.94206 D4 -2.95057 0.00096 0.00000 0.00570 0.00561 -2.94496 D5 -0.81435 0.00016 0.00000 0.00233 0.00232 -0.81203 D6 1.19639 -0.00050 0.00000 -0.00328 -0.00318 1.19321 D7 -0.93977 -0.00026 0.00000 -0.00217 -0.00216 -0.94193 D8 1.19646 -0.00106 0.00000 -0.00554 -0.00546 1.19100 D9 -3.07599 -0.00172 0.00000 -0.01116 -0.01096 -3.08695 D10 -1.54060 -0.00236 0.00000 -0.01048 -0.01051 -1.55112 D11 1.60054 -0.00292 0.00000 -0.01363 -0.01367 1.58687 D12 2.60639 -0.00029 0.00000 -0.00418 -0.00406 2.60233 D13 -0.53565 -0.00085 0.00000 -0.00733 -0.00722 -0.54286 D14 0.59559 0.00045 0.00000 0.00228 0.00221 0.59780 D15 -2.54645 -0.00011 0.00000 -0.00087 -0.00095 -2.54740 D16 -1.86768 -0.00211 0.00000 -0.00920 -0.00922 -1.87689 D17 1.27424 -0.00228 0.00000 -0.01018 -0.01020 1.26404 D18 2.27928 -0.00005 0.00000 -0.00240 -0.00232 2.27696 D19 -0.86198 -0.00022 0.00000 -0.00338 -0.00330 -0.86529 D20 0.26855 0.00081 0.00000 0.00401 0.00395 0.27250 D21 -2.87272 0.00063 0.00000 0.00302 0.00297 -2.86975 D22 -3.14153 0.00011 0.00000 0.00064 0.00064 -3.14089 D23 0.00006 -0.00008 0.00000 -0.00047 -0.00047 -0.00041 D24 -0.00026 0.00029 0.00000 0.00162 0.00162 0.00136 D25 3.14133 0.00009 0.00000 0.00051 0.00051 -3.14135 D26 3.14116 -0.00077 0.00000 -0.00436 -0.00435 3.13681 D27 0.00001 -0.00022 0.00000 -0.00121 -0.00122 -0.00121 D28 -0.00044 -0.00086 0.00000 -0.00484 -0.00484 -0.00527 D29 -3.14158 -0.00030 0.00000 -0.00170 -0.00171 3.13990 Item Value Threshold Converged? Maximum Force 0.127367 0.000450 NO RMS Force 0.027896 0.000300 NO Maximum Displacement 0.167585 0.001800 NO RMS Displacement 0.071673 0.001200 NO Predicted change in Energy=-4.930140D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002669 1.528966 -0.073155 2 6 0 0.722105 0.744793 0.946714 3 6 0 0.446879 1.050447 2.343041 4 6 0 1.321278 1.691912 3.137594 5 6 0 -0.255516 3.905703 0.517581 6 6 0 0.344974 2.939312 -0.198746 7 1 0 0.158120 1.052319 -1.030612 8 1 0 0.497715 -0.301044 0.779870 9 1 0 -0.507036 0.748925 2.765840 10 1 0 1.080554 1.897534 4.161086 11 1 0 0.031256 4.931183 0.399877 12 1 0 1.124154 3.227833 -0.897073 13 1 0 -1.029355 3.655324 1.214363 14 1 0 2.270171 2.002335 2.750133 15 1 0 -1.064030 1.459158 0.126647 16 1 0 1.784629 0.859734 0.780078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476603 0.000000 3 C 2.503812 1.455645 0.000000 4 C 3.476823 2.460895 1.344383 0.000000 5 C 2.462069 3.336353 3.460946 3.775131 0.000000 6 C 1.457980 2.504040 3.168418 3.693283 1.344479 7 H 1.081559 2.079055 3.385989 4.374467 3.272583 8 H 2.080137 1.082572 2.067031 3.195152 4.281691 9 H 2.987096 2.195455 1.086107 2.090492 3.883707 10 H 4.386116 3.433583 2.103423 1.071338 4.369549 11 H 3.435112 4.278103 4.359901 4.433072 1.071308 12 H 2.198800 3.118763 3.962076 4.321626 2.089078 13 H 2.689459 3.407410 3.199776 3.616529 1.070991 14 H 3.655248 2.688912 2.096714 1.070928 3.871201 15 H 1.082258 2.091197 2.713355 3.848334 2.606167 16 H 2.090529 1.081636 2.066107 2.542655 3.675462 6 7 8 9 10 6 C 0.000000 7 H 2.070667 0.000000 8 H 3.388352 2.285774 0.000000 9 H 3.783185 3.866204 2.460902 0.000000 10 H 4.542523 5.340319 4.075055 2.405505 0.000000 11 H 2.103406 4.136180 5.266705 4.835165 4.944770 12 H 1.085370 2.384097 3.956961 4.714096 5.230351 13 H 2.097220 3.636708 4.263048 3.335724 4.027992 14 H 3.644201 4.433659 3.511281 3.046993 1.848503 15 H 2.069307 1.731594 2.442143 2.789268 4.590002 16 H 2.712074 2.441562 1.733077 3.034346 3.606101 11 12 13 14 15 11 H 0.000000 12 H 2.403728 0.000000 13 H 1.848270 3.046066 0.000000 14 H 4.372024 4.014638 3.997229 0.000000 15 H 3.650927 2.994055 2.451015 4.277221 0.000000 16 H 4.449221 2.976064 3.990293 2.328606 2.983478 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 -0.786003 -1.066342 0.173836 2 6 0 0.652079 -1.079868 -0.160964 3 6 0 1.481150 -0.031731 0.416057 4 6 0 1.977273 0.988738 -0.304964 5 6 0 -1.750129 1.197621 0.255803 6 6 0 -1.586458 0.021654 -0.375021 7 1 0 -1.210661 -2.003267 -0.160239 8 1 0 1.053953 -2.036331 0.148290 9 1 0 1.711216 -0.071843 1.476760 10 1 0 2.584472 1.740374 0.157764 11 1 0 -2.342999 1.974835 -0.182540 12 1 0 -2.071397 -0.116406 -1.336166 13 1 0 -1.286548 1.366006 1.206467 14 1 0 1.768074 1.056406 -1.353079 15 1 0 -0.890253 -1.052349 1.250970 16 1 0 0.756675 -1.037857 -1.236712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3820280 2.5534241 1.9582380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2031912673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.678200322 A.U. after 11 cycles Convg = 0.3886D-08 -V/T = 2.0008 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 -0.037068858 -0.008387192 -0.029323472 2 6 0.034959487 -0.030799231 -0.000983592 3 6 0.010824513 0.028781857 0.053403844 4 6 -0.028279765 -0.019499875 -0.019742752 5 6 0.019241328 -0.025281991 -0.023511029 6 6 -0.001556974 0.060110447 0.019496553 7 1 -0.001337999 -0.003070697 -0.003697907 8 1 0.000199448 -0.004779064 -0.001818650 9 1 0.004587139 0.001477255 -0.005336914 10 1 0.003285317 0.001772739 0.001287184 11 1 -0.002131199 0.001824674 0.002771192 12 1 -0.003393320 -0.004433905 0.004743960 13 1 -0.001740219 0.003776915 0.001921031 14 1 0.002476127 0.002248179 0.003032859 15 1 -0.004557321 -0.002111485 -0.000562767 16 1 0.004492297 -0.001628626 -0.001679539 ------------------------------------------------------------------- Cartesian Forces: Max 0.060110447 RMS 0.018074785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047335609 RMS 0.010815726 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= -4.65D-02 DEPred=-4.93D-02 R= 9.43D-01 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0455D-01 Trust test= 9.43D-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 0.04991 Eigenvalues --- 0.04999 0.06539 0.06568 0.10674 0.10694 Eigenvalues --- 0.13586 0.13600 0.15820 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.21690 0.22000 Eigenvalues --- 0.22042 0.22520 0.33721 0.33783 0.37208 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37443 0.46348 0.46417 0.46465 Eigenvalues --- 0.46501 0.51414 RFO step: Lambda=-3.86511690D-03 EMin= 2.14923509D-02 Quartic linear search produced a step of 0.73116. Iteration 1 RMS(Cart)= 0.08112885 RMS(Int)= 0.00311365 Iteration 2 RMS(Cart)= 0.00579095 RMS(Int)= 0.00036228 Iteration 3 RMS(Cart)= 0.00003265 RMS(Int)= 0.00036208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79037 0.04734 0.11253 -0.00221 0.11032 2.90069 R2 2.75518 0.03684 0.08726 -0.00137 0.08589 2.84107 R3 2.04385 0.00443 0.01597 -0.00542 0.01055 2.05440 R4 2.04517 0.00450 0.01694 -0.00664 0.01030 2.05547 R5 2.75077 0.03576 0.08419 -0.00057 0.08362 2.83439 R6 2.04577 0.00486 0.01737 -0.00571 0.01166 2.05742 R7 2.04400 0.00450 0.01608 -0.00527 0.01081 2.05481 R8 2.54052 -0.03115 -0.07053 -0.00418 -0.07471 2.46581 R9 2.05244 -0.00652 -0.01875 -0.00238 -0.02114 2.03131 R10 2.02453 0.00083 0.00185 0.00084 0.00269 2.02722 R11 2.02376 0.00175 0.00128 0.00597 0.00725 2.03102 R12 2.54070 -0.03104 -0.06999 -0.00451 -0.07450 2.46620 R13 2.02448 0.00087 0.00181 0.00109 0.00290 2.02738 R14 2.02388 0.00162 0.00137 0.00526 0.00663 2.03051 R15 2.05105 -0.00667 -0.01967 -0.00165 -0.02131 2.02974 A1 2.04449 -0.01449 -0.03647 -0.05002 -0.08621 1.95828 A2 1.88013 0.00312 0.00683 -0.00039 0.00629 1.88642 A3 1.89610 0.00461 0.01851 0.00440 0.02374 1.91984 A4 1.89083 0.00515 0.01466 0.01104 0.02459 1.91543 A5 1.88824 0.00531 0.01276 0.02654 0.03957 1.92781 A6 1.85542 -0.00294 -0.01577 0.01386 -0.00281 1.85262 A7 2.04679 -0.01434 -0.03492 -0.05193 -0.08663 1.96016 A8 1.88059 0.00312 0.00720 -0.00057 0.00637 1.88696 A9 1.89581 0.00466 0.01833 0.00573 0.02482 1.92063 A10 1.88757 0.00493 0.01230 0.01253 0.02374 1.91131 A11 1.88725 0.00513 0.01207 0.02522 0.03760 1.92486 A12 1.85723 -0.00275 -0.01443 0.01470 -0.00060 1.85662 A13 2.14617 0.00877 0.03793 0.00123 0.03915 2.18532 A14 2.07280 -0.00736 -0.01595 -0.03769 -0.05365 2.01915 A15 2.06421 -0.00141 -0.02198 0.03646 0.01448 2.07870 A16 2.10605 0.00240 0.00852 0.00935 0.01786 2.12391 A17 2.09528 0.00301 0.00065 0.03054 0.03118 2.12647 A18 2.08185 -0.00541 -0.00917 -0.03988 -0.04906 2.03280 A19 2.10591 0.00228 0.00842 0.00828 0.01670 2.12261 A20 2.09590 0.00319 0.00110 0.03158 0.03267 2.12857 A21 2.08137 -0.00547 -0.00952 -0.03986 -0.04939 2.03198 A22 2.14470 0.00863 0.03678 0.00220 0.03895 2.18365 A23 2.07572 -0.00699 -0.01376 -0.03807 -0.05184 2.02388 A24 2.06276 -0.00164 -0.02302 0.03584 0.01280 2.07556 D1 1.20295 0.00079 0.00477 0.01667 0.02082 1.22378 D2 -2.94730 -0.00021 0.00237 -0.00367 -0.00142 -2.94872 D3 -0.94206 0.00056 -0.00165 0.01618 0.01433 -0.92773 D4 -2.94496 -0.00005 0.00410 -0.00416 -0.00016 -2.94512 D5 -0.81203 -0.00105 0.00169 -0.02451 -0.02240 -0.83443 D6 1.19321 -0.00028 -0.00232 -0.00466 -0.00665 1.18655 D7 -0.94193 0.00047 -0.00158 0.01409 0.01229 -0.92964 D8 1.19100 -0.00053 -0.00399 -0.00625 -0.00995 1.18105 D9 -3.08695 0.00024 -0.00801 0.01360 0.00579 -3.08115 D10 -1.55112 -0.00138 -0.00769 -0.04054 -0.04818 -1.59929 D11 1.58687 -0.00167 -0.01000 -0.05029 -0.06007 1.52680 D12 2.60233 0.00061 -0.00297 -0.01340 -0.01596 2.58637 D13 -0.54286 0.00032 -0.00528 -0.02314 -0.02785 -0.57072 D14 0.59780 -0.00135 0.00162 -0.04907 -0.04815 0.54965 D15 -2.54740 -0.00164 -0.00069 -0.05882 -0.06004 -2.60744 D16 -1.87689 -0.00102 -0.00674 -0.02012 -0.02676 -1.90366 D17 1.26404 -0.00112 -0.00746 -0.02429 -0.03158 1.23246 D18 2.27696 0.00098 -0.00170 0.00725 0.00594 2.28290 D19 -0.86529 0.00088 -0.00241 0.00308 0.00112 -0.86417 D20 0.27250 -0.00095 0.00289 -0.02932 -0.02702 0.24548 D21 -2.86975 -0.00106 0.00217 -0.03349 -0.03183 -2.90159 D22 -3.14089 0.00003 0.00047 0.00003 0.00045 -3.14044 D23 -0.00041 0.00009 -0.00034 0.00798 0.00759 0.00718 D24 0.00136 0.00014 0.00119 0.00421 0.00544 0.00680 D25 -3.14135 0.00020 0.00037 0.01216 0.01258 -3.12877 D26 3.13681 -0.00045 -0.00318 -0.01606 -0.01936 3.11745 D27 -0.00121 -0.00015 -0.00089 -0.00624 -0.00702 -0.00823 D28 -0.00527 -0.00034 -0.00354 -0.00720 -0.01085 -0.01612 D29 3.13990 -0.00004 -0.00125 0.00262 0.00149 3.14139 Item Value Threshold Converged? Maximum Force 0.047336 0.000450 NO RMS Force 0.010816 0.000300 NO Maximum Displacement 0.206390 0.001800 NO RMS Displacement 0.083732 0.001200 NO Predicted change in Energy=-9.692842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069018 1.491489 -0.096333 2 6 0 0.779112 0.700491 0.909231 3 6 0 0.473822 1.073786 2.329490 4 6 0 1.266851 1.746471 3.117673 5 6 0 -0.200789 3.893732 0.561309 6 6 0 0.326708 2.940617 -0.157364 7 1 0 0.055347 1.035246 -1.075237 8 1 0 0.579208 -0.359403 0.760842 9 1 0 -0.482879 0.753222 2.700188 10 1 0 0.990916 1.982073 4.127211 11 1 0 0.140473 4.908185 0.487719 12 1 0 1.116559 3.183819 -0.843412 13 1 0 -0.993113 3.705438 1.262248 14 1 0 2.227748 2.098395 2.789115 15 1 0 -1.124056 1.395610 0.150259 16 1 0 1.836341 0.845264 0.700299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534979 0.000000 3 C 2.520668 1.499896 0.000000 4 C 3.489899 2.491822 1.304849 0.000000 5 C 2.494118 3.358279 3.396124 3.646875 0.000000 6 C 1.503429 2.521995 3.113061 3.610502 1.305056 7 H 1.087142 2.138693 3.430565 4.421999 3.303759 8 H 2.140268 1.088741 2.127391 3.234534 4.328668 9 H 2.921788 2.191560 1.074922 2.054846 3.810142 10 H 4.382061 3.470261 2.079464 1.072761 4.217850 11 H 3.472581 4.276706 4.266832 4.264015 1.072842 12 H 2.197204 3.058193 3.864280 4.216486 2.052467 13 H 2.757039 3.506438 3.196325 3.519601 1.074500 14 H 3.737550 2.754386 2.082627 1.074767 3.752885 15 H 1.087706 2.163626 2.721367 3.826890 2.694809 16 H 2.163937 1.087356 2.136105 2.642005 3.669111 6 7 8 9 10 6 C 0.000000 7 H 2.132268 0.000000 8 H 3.434675 2.364458 0.000000 9 H 3.688596 3.824011 2.475283 0.000000 10 H 4.440447 5.370031 4.121220 2.391347 0.000000 11 H 2.078975 4.177287 5.292879 4.748400 4.746713 12 H 1.074092 2.407546 3.926424 4.585096 5.115376 13 H 2.083789 3.700409 4.387087 3.323189 3.887720 14 H 3.606249 4.558818 3.587805 3.027358 1.825866 15 H 2.141587 1.738589 2.520712 2.706642 4.542378 16 H 2.721229 2.522015 1.742203 3.063791 3.708208 11 12 13 14 15 11 H 0.000000 12 H 2.387067 0.000000 13 H 1.825244 3.025988 0.000000 14 H 4.189040 3.950713 3.909969 0.000000 15 H 3.748479 3.034045 2.566899 4.323431 0.000000 16 H 4.407776 2.893090 4.062289 2.467121 3.060944 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 -0.806970 -1.108971 0.228187 2 6 0 0.659186 -1.135034 -0.225541 3 6 0 1.464174 -0.026927 0.385835 4 6 0 1.920591 1.013718 -0.255549 5 6 0 -1.688870 1.224017 0.221175 6 6 0 -1.559683 0.057350 -0.349236 7 1 0 -1.273937 -2.039185 -0.085693 8 1 0 1.085289 -2.094995 0.061283 9 1 0 1.661961 -0.120547 1.438248 10 1 0 2.492891 1.774301 0.239227 11 1 0 -2.221578 2.025771 -0.252536 12 1 0 -2.005689 -0.101722 -1.313315 13 1 0 -1.262977 1.436360 1.184542 14 1 0 1.738997 1.157401 -1.305074 15 1 0 -0.860004 -1.095377 1.314514 16 1 0 0.714481 -1.086931 -1.310424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1171599 2.6645314 1.9771908 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6077689096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689170286 A.U. after 11 cycles Convg = 0.5717D-08 -V/T = 2.0012 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 -0.008631794 -0.000108865 -0.009049298 2 6 0.008002310 -0.008962549 0.001600394 3 6 -0.008009131 -0.007816231 -0.003870044 4 6 0.009779618 0.007413639 0.008185615 5 6 -0.007270062 0.009984463 0.007891264 6 6 0.005527473 -0.005954895 -0.009041155 7 1 0.000297949 0.001877885 0.000012968 8 1 -0.000495925 0.000862380 0.001648982 9 1 -0.002142487 -0.000921136 -0.000665652 10 1 0.000288401 0.000886471 0.000598430 11 1 -0.000228736 0.000810269 0.000474153 12 1 0.002609934 -0.001054986 -0.000682624 13 1 0.000073418 0.000642613 -0.000349108 14 1 -0.000004446 -0.000328794 0.000707782 15 1 0.002136550 0.000593752 0.002431120 16 1 -0.001933070 0.002075984 0.000107174 ------------------------------------------------------------------- Cartesian Forces: Max 0.009984463 RMS 0.004715938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015959071 RMS 0.003346668 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= -1.10D-02 DEPred=-9.69D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 3.08D-01 DXNew= 8.4853D-01 9.2280D-01 Trust test= 1.13D+00 RLast= 3.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02104 0.02149 0.02151 0.02153 0.02153 Eigenvalues --- 0.02155 0.02155 0.02156 0.02159 0.05380 Eigenvalues --- 0.05395 0.06634 0.06641 0.09990 0.10017 Eigenvalues --- 0.13141 0.13154 0.15207 0.15999 0.16000 Eigenvalues --- 0.16000 0.16011 0.16050 0.21930 0.21944 Eigenvalues --- 0.22001 0.22262 0.33721 0.33857 0.37022 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37242 0.37418 0.39313 0.46411 0.46466 Eigenvalues --- 0.46500 0.58026 RFO step: Lambda=-2.02433629D-03 EMin= 2.10438756D-02 Quartic linear search produced a step of -0.02217. Iteration 1 RMS(Cart)= 0.04123534 RMS(Int)= 0.00031787 Iteration 2 RMS(Cart)= 0.00050046 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90069 0.01198 -0.00245 0.03775 0.03530 2.93599 R2 2.84107 0.00452 -0.00190 0.01934 0.01743 2.85850 R3 2.05440 -0.00077 -0.00023 -0.00056 -0.00080 2.05360 R4 2.05547 -0.00157 -0.00023 -0.00265 -0.00288 2.05259 R5 2.83439 0.00452 -0.00185 0.01903 0.01718 2.85157 R6 2.05742 -0.00097 -0.00026 -0.00096 -0.00122 2.05620 R7 2.05481 -0.00162 -0.00024 -0.00277 -0.00301 2.05179 R8 2.46581 0.01596 0.00166 0.02497 0.02662 2.49243 R9 2.03131 0.00195 0.00047 0.00325 0.00372 2.03503 R10 2.02722 0.00068 -0.00006 0.00206 0.00200 2.02922 R11 2.03102 -0.00033 -0.00016 -0.00025 -0.00041 2.03061 R12 2.46620 0.01577 0.00165 0.02457 0.02622 2.49242 R13 2.02738 0.00066 -0.00006 0.00201 0.00195 2.02933 R14 2.03051 -0.00039 -0.00015 -0.00047 -0.00061 2.02990 R15 2.02974 0.00212 0.00047 0.00367 0.00415 2.03389 A1 1.95828 0.00282 0.00191 0.00261 0.00452 1.96280 A2 1.88642 -0.00004 -0.00014 0.00209 0.00196 1.88838 A3 1.91984 -0.00175 -0.00053 -0.00621 -0.00676 1.91308 A4 1.91543 -0.00218 -0.00055 -0.01349 -0.01400 1.90142 A5 1.92781 -0.00032 -0.00088 0.00388 0.00301 1.93082 A6 1.85262 0.00137 0.00006 0.01145 0.01155 1.86417 A7 1.96016 0.00297 0.00192 0.00346 0.00538 1.96555 A8 1.88696 0.00003 -0.00014 0.00321 0.00309 1.89005 A9 1.92063 -0.00187 -0.00055 -0.00733 -0.00790 1.91273 A10 1.91131 -0.00219 -0.00053 -0.01294 -0.01343 1.89788 A11 1.92486 -0.00037 -0.00083 0.00307 0.00225 1.92710 A12 1.85662 0.00133 0.00001 0.01083 0.01088 1.86750 A13 2.18532 0.00007 -0.00087 0.00486 0.00399 2.18931 A14 2.01915 -0.00147 0.00119 -0.01349 -0.01231 2.00684 A15 2.07870 0.00140 -0.00032 0.00861 0.00829 2.08698 A16 2.12391 0.00067 -0.00040 0.00574 0.00535 2.12925 A17 2.12647 0.00018 -0.00069 0.00346 0.00277 2.12924 A18 2.03280 -0.00085 0.00109 -0.00920 -0.00811 2.02469 A19 2.12261 0.00059 -0.00037 0.00519 0.00481 2.12742 A20 2.12857 0.00025 -0.00072 0.00405 0.00332 2.13189 A21 2.03198 -0.00084 0.00109 -0.00918 -0.00810 2.02388 A22 2.18365 0.00005 -0.00086 0.00472 0.00385 2.18750 A23 2.02388 -0.00141 0.00115 -0.01296 -0.01182 2.01206 A24 2.07556 0.00136 -0.00028 0.00820 0.00792 2.08348 D1 1.22378 0.00108 -0.00046 0.02129 0.02083 1.24461 D2 -2.94872 0.00022 0.00003 0.00946 0.00949 -2.93923 D3 -0.92773 0.00082 -0.00032 0.02024 0.01992 -0.90781 D4 -2.94512 0.00010 0.00000 0.00748 0.00748 -2.93764 D5 -0.83443 -0.00076 0.00050 -0.00435 -0.00386 -0.83828 D6 1.18655 -0.00016 0.00015 0.00643 0.00658 1.19313 D7 -0.92964 0.00078 -0.00027 0.01897 0.01870 -0.91094 D8 1.18105 -0.00008 0.00022 0.00714 0.00736 1.18841 D9 -3.08115 0.00052 -0.00013 0.01792 0.01779 -3.06336 D10 -1.59929 -0.00064 0.00107 -0.04063 -0.03957 -1.63886 D11 1.52680 -0.00069 0.00133 -0.04398 -0.04265 1.48415 D12 2.58637 -0.00095 0.00035 -0.03579 -0.03545 2.55092 D13 -0.57072 -0.00100 0.00062 -0.03914 -0.03853 -0.60925 D14 0.54965 -0.00113 0.00107 -0.04397 -0.04289 0.50676 D15 -2.60744 -0.00118 0.00133 -0.04732 -0.04596 -2.65341 D16 -1.90366 0.00004 0.00059 -0.01309 -0.01252 -1.91618 D17 1.23246 -0.00007 0.00070 -0.01828 -0.01758 1.21488 D18 2.28290 -0.00043 -0.00013 -0.01058 -0.01073 2.27217 D19 -0.86417 -0.00054 -0.00002 -0.01577 -0.01579 -0.87996 D20 0.24548 -0.00054 0.00060 -0.01787 -0.01727 0.22821 D21 -2.90159 -0.00065 0.00071 -0.02306 -0.02233 -2.92391 D22 -3.14044 -0.00045 -0.00001 -0.01846 -0.01848 3.12427 D23 0.00718 -0.00049 -0.00017 -0.01990 -0.02008 -0.01290 D24 0.00680 -0.00032 -0.00012 -0.01304 -0.01315 -0.00635 D25 -3.12877 -0.00037 -0.00028 -0.01448 -0.01475 3.13967 D26 3.11745 -0.00008 0.00043 -0.00452 -0.00410 3.11335 D27 -0.00823 0.00000 0.00016 -0.00090 -0.00074 -0.00897 D28 -0.01612 -0.00031 0.00024 -0.01350 -0.01326 -0.02938 D29 3.14139 -0.00023 -0.00003 -0.00988 -0.00991 3.13148 Item Value Threshold Converged? Maximum Force 0.015959 0.000450 NO RMS Force 0.003347 0.000300 NO Maximum Displacement 0.118153 0.001800 NO RMS Displacement 0.041385 0.001200 NO Predicted change in Energy=-1.041281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079470 1.496579 -0.096926 2 6 0 0.788232 0.694633 0.911953 3 6 0 0.487061 1.050095 2.347219 4 6 0 1.290116 1.714937 3.155108 5 6 0 -0.226568 3.931782 0.522412 6 6 0 0.320413 2.953448 -0.172756 7 1 0 0.038963 1.046656 -1.079017 8 1 0 0.590511 -0.365265 0.765423 9 1 0 -0.476014 0.725832 2.703636 10 1 0 1.012468 1.951953 4.164970 11 1 0 0.118644 4.945602 0.443674 12 1 0 1.131009 3.173185 -0.845840 13 1 0 -1.043327 3.764439 1.199724 14 1 0 2.259686 2.055249 2.840815 15 1 0 -1.128525 1.400997 0.167919 16 1 0 1.840031 0.854313 0.694927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553661 0.000000 3 C 2.548362 1.508988 0.000000 4 C 3.535417 2.514887 1.318938 0.000000 5 C 2.517027 3.414776 3.484725 3.761093 0.000000 6 C 1.512654 2.549057 3.162404 3.680885 1.318933 7 H 1.086720 2.156219 3.455415 4.465400 3.310443 8 H 2.158469 1.088094 2.125093 3.244578 4.380786 9 H 2.931629 2.193039 1.076891 2.073975 3.885624 10 H 4.423059 3.494747 2.096096 1.073818 4.327027 11 H 3.496749 4.328784 4.351344 4.377376 1.073873 12 H 2.199350 3.057867 3.888162 4.261383 2.071375 13 H 2.784513 3.586242 3.320617 3.670006 1.074175 14 H 3.796589 2.781540 2.096705 1.074550 3.883018 15 H 1.086184 2.174050 2.735434 3.856383 2.709993 16 H 2.173482 1.085762 2.144510 2.663751 3.710985 6 7 8 9 10 6 C 0.000000 7 H 2.129878 0.000000 8 H 3.459334 2.387401 0.000000 9 H 3.724272 3.831004 2.466706 0.000000 10 H 4.505308 5.409867 4.135754 2.419597 0.000000 11 H 2.095084 4.186493 5.341488 4.823640 4.858899 12 H 1.076286 2.401887 3.925422 4.601178 5.158844 13 H 2.097903 3.708148 4.462343 3.437547 4.037832 14 H 3.694476 4.616703 3.598928 3.044704 1.821979 15 H 2.150718 1.744544 2.536095 2.703975 4.567693 16 H 2.732852 2.535294 1.747467 3.068466 3.732407 11 12 13 14 15 11 H 0.000000 12 H 2.414372 0.000000 13 H 1.821245 3.043296 0.000000 14 H 4.322556 4.014364 4.065023 0.000000 15 H 3.767718 3.045300 2.580260 4.364905 0.000000 16 H 4.445779 2.872951 4.127640 2.494632 3.064136 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 -0.804726 -1.113141 0.232724 2 6 0 0.679198 -1.131157 -0.227174 3 6 0 1.491954 -0.020317 0.391297 4 6 0 1.965167 1.029946 -0.251054 5 6 0 -1.761970 1.214712 0.218124 6 6 0 -1.579335 0.043223 -0.359667 7 1 0 -1.268162 -2.045118 -0.079697 8 1 0 1.114704 -2.085526 0.061726 9 1 0 1.672601 -0.122937 1.447956 10 1 0 2.525499 1.797665 0.248666 11 1 0 -2.301618 2.007582 -0.264929 12 1 0 -1.987680 -0.131271 -1.340074 13 1 0 -1.382077 1.433833 1.198695 14 1 0 1.809599 1.170482 -1.304955 15 1 0 -0.849876 -1.088140 1.317681 16 1 0 0.725281 -1.076163 -1.310563 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0974629 2.5502132 1.9148815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4611510736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690092387 A.U. after 11 cycles Convg = 0.1693D-08 -V/T = 2.0020 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 -0.003322470 0.001280305 -0.002453022 2 6 0.003777810 -0.002736064 0.001416807 3 6 0.001585128 0.002470164 0.001649050 4 6 -0.001562759 -0.002033322 -0.002724181 5 6 0.000111413 -0.002850218 -0.002601328 6 6 -0.001137360 0.001959814 0.002408695 7 1 -0.000099069 0.000228892 0.000745690 8 1 -0.000253393 0.000978954 -0.000268582 9 1 -0.000404908 0.000703179 0.000170469 10 1 -0.000405804 -0.000762980 -0.000204741 11 1 0.000300604 -0.000389912 -0.000573510 12 1 0.001173922 0.000013916 0.001068542 13 1 0.000390741 -0.000843068 0.000045538 14 1 -0.000470713 -0.000069915 -0.000702950 15 1 0.001335219 0.000742663 0.001698802 16 1 -0.001018361 0.001307593 0.000324722 ------------------------------------------------------------------- Cartesian Forces: Max 0.003777810 RMS 0.001510868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005154607 RMS 0.001115250 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -9.22D-04 DEPred=-1.04D-03 R= 8.86D-01 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.4270D+00 4.2060D-01 Trust test= 8.86D-01 RLast= 1.40D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01673 0.02149 0.02152 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02158 0.02213 0.05393 Eigenvalues --- 0.05420 0.06353 0.06646 0.10008 0.10035 Eigenvalues --- 0.13165 0.13207 0.15788 0.15999 0.16000 Eigenvalues --- 0.16000 0.16036 0.16101 0.21965 0.22000 Eigenvalues --- 0.22042 0.22717 0.33721 0.33767 0.36073 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37254 0.41323 0.46412 0.46500 Eigenvalues --- 0.47369 0.71001 RFO step: Lambda=-4.01025050D-04 EMin= 1.67319389D-02 Quartic linear search produced a step of -0.07726. Iteration 1 RMS(Cart)= 0.01743370 RMS(Int)= 0.00019036 Iteration 2 RMS(Cart)= 0.00028401 RMS(Int)= 0.00000997 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93599 0.00055 -0.00273 0.01325 0.01053 2.94652 R2 2.85850 -0.00183 -0.00135 0.00275 0.00140 2.85990 R3 2.05360 -0.00078 0.00006 -0.00207 -0.00200 2.05160 R4 2.05259 -0.00094 0.00022 -0.00310 -0.00288 2.04971 R5 2.85157 -0.00140 -0.00133 0.00351 0.00218 2.85375 R6 2.05620 -0.00087 0.00009 -0.00241 -0.00231 2.05388 R7 2.05179 -0.00086 0.00023 -0.00292 -0.00269 2.04910 R8 2.49243 -0.00515 -0.00206 -0.00367 -0.00573 2.48670 R9 2.03503 0.00021 -0.00029 0.00138 0.00109 2.03612 R10 2.02922 -0.00026 -0.00015 -0.00001 -0.00017 2.02905 R11 2.03061 -0.00024 0.00003 -0.00062 -0.00059 2.03002 R12 2.49242 -0.00501 -0.00203 -0.00349 -0.00551 2.48691 R13 2.02933 -0.00023 -0.00015 0.00004 -0.00011 2.02922 R14 2.02990 -0.00014 0.00005 -0.00043 -0.00038 2.02952 R15 2.03389 0.00022 -0.00032 0.00153 0.00121 2.03510 A1 1.96280 -0.00115 -0.00035 -0.00670 -0.00707 1.95573 A2 1.88838 -0.00006 -0.00015 -0.00052 -0.00067 1.88770 A3 1.91308 0.00006 0.00052 -0.00393 -0.00343 1.90965 A4 1.90142 0.00058 0.00108 -0.00006 0.00101 1.90244 A5 1.93082 0.00017 -0.00023 0.00010 -0.00017 1.93065 A6 1.86417 0.00048 -0.00089 0.01214 0.01124 1.87541 A7 1.96555 -0.00146 -0.00042 -0.00768 -0.00812 1.95743 A8 1.89005 -0.00007 -0.00024 -0.00073 -0.00096 1.88909 A9 1.91273 0.00014 0.00061 -0.00397 -0.00337 1.90936 A10 1.89788 0.00076 0.00104 0.00122 0.00224 1.90012 A11 1.92710 0.00034 -0.00017 0.00104 0.00083 1.92793 A12 1.86750 0.00038 -0.00084 0.01113 0.01028 1.87778 A13 2.18931 -0.00158 -0.00031 -0.00503 -0.00534 2.18397 A14 2.00684 0.00115 0.00095 0.00108 0.00203 2.00887 A15 2.08698 0.00042 -0.00064 0.00395 0.00331 2.09029 A16 2.12925 -0.00049 -0.00041 -0.00106 -0.00147 2.12778 A17 2.12924 -0.00050 -0.00021 -0.00165 -0.00187 2.12737 A18 2.02469 0.00099 0.00063 0.00272 0.00334 2.02803 A19 2.12742 -0.00040 -0.00037 -0.00067 -0.00105 2.12637 A20 2.13189 -0.00063 -0.00026 -0.00222 -0.00249 2.12940 A21 2.02388 0.00103 0.00063 0.00290 0.00352 2.02739 A22 2.18750 -0.00165 -0.00030 -0.00539 -0.00569 2.18182 A23 2.01206 0.00103 0.00091 0.00044 0.00135 2.01341 A24 2.08348 0.00062 -0.00061 0.00489 0.00428 2.08776 D1 1.24461 -0.00018 -0.00161 0.00741 0.00581 1.25042 D2 -2.93923 -0.00019 -0.00073 0.00364 0.00292 -2.93631 D3 -0.90781 0.00030 -0.00154 0.01435 0.01281 -0.89501 D4 -2.93764 -0.00022 -0.00058 0.00282 0.00225 -2.93539 D5 -0.83828 -0.00023 0.00030 -0.00095 -0.00064 -0.83893 D6 1.19313 0.00026 -0.00051 0.00975 0.00924 1.20237 D7 -0.91094 0.00035 -0.00144 0.01486 0.01341 -0.89753 D8 1.18841 0.00035 -0.00057 0.01109 0.01052 1.19893 D9 -3.06336 0.00083 -0.00137 0.02180 0.02040 -3.04296 D10 -1.63886 -0.00064 0.00306 -0.04038 -0.03733 -1.67619 D11 1.48415 -0.00070 0.00330 -0.04379 -0.04050 1.44366 D12 2.55092 -0.00022 0.00274 -0.03544 -0.03270 2.51822 D13 -0.60925 -0.00028 0.00298 -0.03885 -0.03587 -0.64512 D14 0.50676 -0.00125 0.00331 -0.05021 -0.04690 0.45986 D15 -2.65341 -0.00131 0.00355 -0.05362 -0.05007 -2.70348 D16 -1.91618 -0.00020 0.00097 -0.01282 -0.01185 -1.92803 D17 1.21488 -0.00018 0.00136 -0.01332 -0.01196 1.20292 D18 2.27217 0.00029 0.00083 -0.00788 -0.00704 2.26513 D19 -0.87996 0.00031 0.00122 -0.00837 -0.00715 -0.88711 D20 0.22821 -0.00081 0.00133 -0.02266 -0.02133 0.20688 D21 -2.92391 -0.00079 0.00173 -0.02316 -0.02144 -2.94536 D22 3.12427 0.00038 0.00143 0.01121 0.01264 3.13691 D23 -0.01290 0.00031 0.00155 0.00786 0.00941 -0.00349 D24 -0.00635 0.00036 0.00102 0.01175 0.01276 0.00642 D25 3.13967 0.00029 0.00114 0.00839 0.00953 -3.13398 D26 3.11335 0.00011 0.00032 0.00356 0.00388 3.11723 D27 -0.00897 0.00017 0.00006 0.00715 0.00721 -0.00176 D28 -0.02938 0.00034 0.00102 0.01064 0.01166 -0.01772 D29 3.13148 0.00039 0.00077 0.01423 0.01499 -3.13671 Item Value Threshold Converged? Maximum Force 0.005155 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.063066 0.001800 NO RMS Displacement 0.017432 0.001200 NO Predicted change in Energy=-2.142691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084233 1.499531 -0.093525 2 6 0 0.792059 0.692807 0.912711 3 6 0 0.487855 1.051664 2.347705 4 6 0 1.296655 1.707849 3.151987 5 6 0 -0.239178 3.932639 0.509356 6 6 0 0.326354 2.954397 -0.165263 7 1 0 0.029188 1.051379 -1.075845 8 1 0 0.592567 -0.365356 0.765138 9 1 0 -0.479947 0.737497 2.702098 10 1 0 1.025127 1.939604 4.164634 11 1 0 0.108388 4.946005 0.436106 12 1 0 1.160469 3.166892 -0.812467 13 1 0 -1.069888 3.763458 1.168689 14 1 0 2.265878 2.043100 2.832297 15 1 0 -1.128496 1.410702 0.185966 16 1 0 1.840433 0.862269 0.693653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559231 0.000000 3 C 2.547051 1.510141 0.000000 4 C 3.533213 2.509838 1.315905 0.000000 5 C 2.511471 3.423836 3.494011 3.780472 0.000000 6 C 1.513395 2.548274 3.156182 3.674169 1.316015 7 H 1.085659 2.159838 3.454137 4.462285 3.299475 8 H 2.161751 1.086869 2.126835 3.238976 4.385201 9 H 2.924515 2.195883 1.077467 2.073716 3.882655 10 H 4.422246 3.490534 2.092447 1.073729 4.351058 11 H 3.492248 4.334080 4.354778 4.390176 1.073815 12 H 2.201420 3.038594 3.861772 4.226611 2.071858 13 H 2.773097 3.600176 3.342225 3.709384 1.073973 14 H 3.791955 2.771325 2.092640 1.074238 3.904064 15 H 1.084662 2.175331 2.722979 3.842777 2.693628 16 H 2.174877 1.084339 2.145046 2.655956 3.712939 6 7 8 9 10 6 C 0.000000 7 H 2.130479 0.000000 8 H 3.457930 2.390346 0.000000 9 H 3.713021 3.824995 2.473537 0.000000 10 H 4.501789 5.407722 4.129954 2.418537 0.000000 11 H 2.091807 4.178561 5.343524 4.815848 4.876554 12 H 1.076928 2.413412 3.910003 4.576580 5.127971 13 H 2.093680 3.687990 4.469197 3.443227 4.085489 14 H 3.684778 4.610842 3.588004 3.043207 1.823539 15 H 2.150104 1.749718 2.540056 2.684165 4.554957 16 H 2.721612 2.539191 1.751954 3.071413 3.724659 11 12 13 14 15 11 H 0.000000 12 H 2.414757 0.000000 13 H 1.823027 3.042262 0.000000 14 H 4.338589 3.971038 4.105430 0.000000 15 H 3.753774 3.052938 2.550420 4.350261 0.000000 16 H 4.443333 2.835848 4.136729 2.479751 3.061546 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 -0.800708 -1.112225 0.234949 2 6 0 0.688314 -1.128359 -0.227387 3 6 0 1.490371 -0.011147 0.396367 4 6 0 1.965065 1.032358 -0.249675 5 6 0 -1.782472 1.199351 0.219420 6 6 0 -1.570992 0.041685 -0.369631 7 1 0 -1.261196 -2.045395 -0.074568 8 1 0 1.124844 -2.079908 0.064639 9 1 0 1.658620 -0.105951 1.456386 10 1 0 2.526765 1.800510 0.247645 11 1 0 -2.318788 1.992546 -0.266673 12 1 0 -1.943834 -0.124403 -1.366214 13 1 0 -1.424236 1.407723 1.210211 14 1 0 1.811655 1.164647 -1.304641 15 1 0 -0.841512 -1.072887 1.318129 16 1 0 0.730217 -1.066862 -1.309170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1202916 2.5396385 1.9159946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5286436366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690401584 A.U. after 10 cycles Convg = 0.8639D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698652 0.001105655 -0.000232435 2 6 -0.000302656 0.000314996 0.000582006 3 6 0.000119290 0.000012846 -0.001453937 4 6 0.000045258 -0.000535027 0.000091029 5 6 -0.000249562 0.000055865 -0.000754604 6 6 -0.000343454 -0.001679561 0.000566494 7 1 -0.000782568 -0.000135076 0.000146856 8 1 0.000308015 0.000265245 -0.000325007 9 1 0.000256486 0.000366999 0.000080032 10 1 -0.000266481 0.000025986 -0.000245742 11 1 0.000113088 -0.000231380 -0.000124904 12 1 0.000360166 -0.000031481 0.000938808 13 1 -0.000157418 -0.000327696 -0.000235901 14 1 -0.000054662 -0.000180610 -0.000247254 15 1 0.000395254 0.000460536 0.000913814 16 1 -0.000139409 0.000512704 0.000300745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679561 RMS 0.000517011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002222301 RMS 0.000499229 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.09D-04 DEPred=-2.14D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.4270D+00 3.5560D-01 Trust test= 1.44D+00 RLast= 1.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00620 0.02150 0.02152 0.02153 0.02154 Eigenvalues --- 0.02155 0.02157 0.02160 0.02482 0.05429 Eigenvalues --- 0.05458 0.06671 0.06971 0.09930 0.10056 Eigenvalues --- 0.13112 0.13374 0.15674 0.15961 0.15999 Eigenvalues --- 0.16000 0.16004 0.16148 0.21898 0.21978 Eigenvalues --- 0.22001 0.23116 0.33721 0.34074 0.37191 Eigenvalues --- 0.37221 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37244 0.38008 0.44520 0.46398 0.46471 Eigenvalues --- 0.46853 0.70820 RFO step: Lambda=-3.41985563D-04 EMin= 6.20007433D-03 Quartic linear search produced a step of 0.89168. Iteration 1 RMS(Cart)= 0.05212923 RMS(Int)= 0.00148318 Iteration 2 RMS(Cart)= 0.00202381 RMS(Int)= 0.00002880 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00002876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94652 -0.00121 0.00939 0.00511 0.01450 2.96102 R2 2.85990 -0.00222 0.00125 -0.00300 -0.00176 2.85814 R3 2.05160 -0.00016 -0.00179 -0.00046 -0.00224 2.04936 R4 2.04971 -0.00018 -0.00256 -0.00097 -0.00354 2.04618 R5 2.85375 -0.00178 0.00194 -0.00139 0.00055 2.85430 R6 2.05388 -0.00027 -0.00206 -0.00107 -0.00313 2.05076 R7 2.04910 -0.00012 -0.00240 -0.00069 -0.00308 2.04602 R8 2.48670 -0.00076 -0.00511 0.00181 -0.00330 2.48340 R9 2.03612 -0.00031 0.00097 -0.00151 -0.00053 2.03558 R10 2.02905 -0.00016 -0.00015 -0.00027 -0.00043 2.02863 R11 2.03002 -0.00003 -0.00053 -0.00012 -0.00065 2.02937 R12 2.48691 -0.00082 -0.00492 0.00147 -0.00345 2.48346 R13 2.02922 -0.00017 -0.00010 -0.00036 -0.00046 2.02875 R14 2.02952 0.00003 -0.00034 0.00012 -0.00022 2.02930 R15 2.03510 -0.00029 0.00108 -0.00132 -0.00024 2.03486 A1 1.95573 -0.00051 -0.00631 -0.00501 -0.01138 1.94434 A2 1.88770 -0.00007 -0.00060 -0.00002 -0.00060 1.88710 A3 1.90965 0.00025 -0.00306 0.00026 -0.00288 1.90677 A4 1.90244 0.00046 0.00090 0.00464 0.00552 1.90796 A5 1.93065 -0.00012 -0.00015 -0.00321 -0.00347 1.92718 A6 1.87541 0.00002 0.01003 0.00380 0.01383 1.88923 A7 1.95743 -0.00035 -0.00724 -0.00313 -0.01043 1.94700 A8 1.88909 -0.00014 -0.00086 -0.00083 -0.00167 1.88742 A9 1.90936 0.00022 -0.00301 0.00023 -0.00284 1.90652 A10 1.90012 0.00040 0.00200 0.00356 0.00553 1.90565 A11 1.92793 -0.00013 0.00074 -0.00280 -0.00217 1.92576 A12 1.87778 0.00003 0.00917 0.00331 0.01247 1.89025 A13 2.18397 -0.00036 -0.00476 -0.00051 -0.00527 2.17871 A14 2.00887 0.00045 0.00181 0.00092 0.00273 2.01160 A15 2.09029 -0.00009 0.00295 -0.00042 0.00253 2.09283 A16 2.12778 -0.00014 -0.00131 0.00008 -0.00124 2.12654 A17 2.12737 -0.00024 -0.00166 -0.00171 -0.00339 2.12398 A18 2.02803 0.00038 0.00298 0.00162 0.00460 2.03263 A19 2.12637 -0.00006 -0.00093 0.00091 -0.00005 2.12632 A20 2.12940 -0.00034 -0.00222 -0.00273 -0.00497 2.12443 A21 2.02739 0.00040 0.00314 0.00192 0.00503 2.03243 A22 2.18182 -0.00038 -0.00507 -0.00073 -0.00580 2.17601 A23 2.01341 0.00035 0.00120 0.00000 0.00120 2.01461 A24 2.08776 0.00003 0.00382 0.00078 0.00460 2.09236 D1 1.25042 -0.00021 0.00518 0.00565 0.01086 1.26128 D2 -2.93631 -0.00003 0.00261 0.00760 0.01024 -2.92607 D3 -0.89501 0.00005 0.01142 0.01121 0.02262 -0.87239 D4 -2.93539 0.00000 0.00200 0.00833 0.01035 -2.92504 D5 -0.83893 0.00018 -0.00058 0.01028 0.00973 -0.82920 D6 1.20237 0.00025 0.00824 0.01389 0.02211 1.22448 D7 -0.89753 0.00012 0.01196 0.01299 0.02493 -0.87260 D8 1.19893 0.00030 0.00938 0.01494 0.02430 1.22323 D9 -3.04296 0.00037 0.01819 0.01855 0.03669 -3.00627 D10 -1.67619 -0.00070 -0.03329 -0.06411 -0.09742 -1.77361 D11 1.44366 -0.00066 -0.03611 -0.06153 -0.09766 1.34599 D12 2.51822 -0.00059 -0.02916 -0.06402 -0.09317 2.42505 D13 -0.64512 -0.00055 -0.03198 -0.06144 -0.09341 -0.73852 D14 0.45986 -0.00082 -0.04182 -0.06959 -0.11140 0.34845 D15 -2.70348 -0.00079 -0.04465 -0.06701 -0.11164 -2.81512 D16 -1.92803 -0.00023 -0.01057 -0.01887 -0.02946 -1.95748 D17 1.20292 -0.00022 -0.01066 -0.01930 -0.02998 1.17294 D18 2.26513 -0.00010 -0.00628 -0.01824 -0.02449 2.24063 D19 -0.88711 -0.00009 -0.00637 -0.01867 -0.02502 -0.91213 D20 0.20688 -0.00030 -0.01902 -0.02278 -0.04180 0.16508 D21 -2.94536 -0.00029 -0.01912 -0.02321 -0.04233 -2.98768 D22 3.13691 -0.00017 0.01127 -0.02017 -0.00890 3.12801 D23 -0.00349 -0.00005 0.00839 -0.00931 -0.00092 -0.00441 D24 0.00642 -0.00018 0.01138 -0.01973 -0.00835 -0.00193 D25 -3.13398 -0.00006 0.00850 -0.00887 -0.00037 -3.13435 D26 3.11723 0.00001 0.00346 -0.00127 0.00219 3.11942 D27 -0.00176 -0.00003 0.00643 -0.00394 0.00249 0.00073 D28 -0.01772 -0.00017 0.01040 -0.01986 -0.00947 -0.02718 D29 -3.13671 -0.00021 0.01337 -0.02254 -0.00917 3.13731 Item Value Threshold Converged? Maximum Force 0.002222 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.217368 0.001800 NO RMS Displacement 0.052129 0.001200 NO Predicted change in Energy=-2.707375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093400 1.509218 -0.080301 2 6 0 0.799290 0.691344 0.914373 3 6 0 0.498821 1.047580 2.351112 4 6 0 1.324833 1.676174 3.157085 5 6 0 -0.276063 3.946632 0.469251 6 6 0 0.335804 2.958124 -0.143581 7 1 0 0.002378 1.063381 -1.064241 8 1 0 0.598659 -0.363800 0.759110 9 1 0 -0.477501 0.757723 2.701972 10 1 0 1.056339 1.916448 4.168316 11 1 0 0.080489 4.957465 0.408906 12 1 0 1.220751 3.153224 -0.725220 13 1 0 -1.162575 3.786228 1.053662 14 1 0 2.302052 1.984097 2.835400 15 1 0 -1.129292 1.435110 0.226083 16 1 0 1.842644 0.875487 0.691312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566904 0.000000 3 C 2.544722 1.510432 0.000000 4 C 3.538351 2.505163 1.314160 0.000000 5 C 2.505267 3.457083 3.542083 3.865528 0.000000 6 C 1.512465 2.544086 3.146465 3.676406 1.314189 7 H 1.084472 2.165269 3.451281 4.465869 3.277539 8 H 2.166045 1.085213 2.129890 3.230960 4.407832 9 H 2.907460 2.197752 1.077184 2.073424 3.898047 10 H 4.420236 3.486417 2.089973 1.073503 4.424932 11 H 3.487115 4.355682 4.385700 4.457326 1.073571 12 H 2.201288 2.987766 3.797202 4.155093 2.072850 13 H 2.759309 3.666963 3.455981 3.881226 1.073858 14 H 3.803290 2.760408 2.088837 1.073896 4.012093 15 H 1.082791 2.178613 2.704936 3.830354 2.663621 16 H 2.178364 1.082707 2.142525 2.643721 3.737669 6 7 8 9 10 6 C 0.000000 7 H 2.132800 0.000000 8 H 3.452408 2.391026 0.000000 9 H 3.687872 3.808946 2.488101 0.000000 10 H 4.494075 5.405387 4.126946 2.417742 0.000000 11 H 2.089927 4.164151 5.357892 4.817400 4.932872 12 H 1.076800 2.442705 3.867776 4.513107 5.050083 13 H 2.089088 3.640951 4.517902 3.515408 4.256844 14 H 3.699890 4.619894 3.567233 3.041005 1.825661 15 H 2.145397 1.756074 2.550688 2.648341 4.533196 16 H 2.702774 2.550264 1.757250 3.072409 3.713682 11 12 13 14 15 11 H 0.000000 12 H 2.416966 0.000000 13 H 1.825573 3.040618 0.000000 14 H 4.434426 3.900524 4.292541 0.000000 15 H 3.728804 3.062612 2.492740 4.345577 0.000000 16 H 4.455052 2.753435 4.199411 2.457069 3.059742 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 -0.787928 -1.108047 0.234686 2 6 0 0.710398 -1.117602 -0.223699 3 6 0 1.491550 0.009586 0.409273 4 6 0 1.983112 1.040112 -0.241421 5 6 0 -1.853229 1.159375 0.217457 6 6 0 -1.550357 0.036579 -0.394664 7 1 0 -1.238626 -2.047535 -0.065836 8 1 0 1.148328 -2.065317 0.072513 9 1 0 1.626629 -0.066748 1.475224 10 1 0 2.521614 1.821933 0.259757 11 1 0 -2.379886 1.951420 -0.280388 12 1 0 -1.831632 -0.105931 -1.424263 13 1 0 -1.590602 1.331198 1.244430 14 1 0 1.859709 1.148387 -1.302694 15 1 0 -0.830450 -1.041774 1.314610 16 1 0 0.753645 -1.045652 -1.303146 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1881722 2.4856175 1.9022165 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3120174433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690751355 A.U. after 11 cycles Convg = 0.3215D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005506271 0.000492007 0.002922596 2 6 -0.004966909 0.003521827 -0.000608080 3 6 -0.000142312 -0.001505082 -0.003067387 4 6 0.000351704 0.000803609 0.001276420 5 6 -0.001024344 0.001758438 -0.000837967 6 6 -0.000319212 -0.003727413 -0.000498683 7 1 -0.001336199 -0.000305836 -0.000631426 8 1 0.000907831 -0.000748389 -0.000291813 9 1 0.000140803 0.000317602 0.000000716 10 1 0.000285699 -0.000071501 0.000051095 11 1 -0.000101552 -0.000024555 0.000300049 12 1 0.000363891 -0.000025032 0.000864299 13 1 -0.000020965 0.000223893 0.000454794 14 1 0.000320977 0.000089065 0.000238115 15 1 -0.000853720 -0.000294808 0.000027089 16 1 0.000888036 -0.000503826 -0.000199814 ------------------------------------------------------------------- Cartesian Forces: Max 0.005506271 RMS 0.001561175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003905872 RMS 0.000763451 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= -3.50D-04 DEPred=-2.71D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 2.71D-01 DXNew= 1.4270D+00 8.1220D-01 Trust test= 1.29D+00 RLast= 2.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00308 0.02151 0.02152 0.02154 0.02155 Eigenvalues --- 0.02157 0.02160 0.02196 0.02664 0.05519 Eigenvalues --- 0.05549 0.06704 0.07742 0.09816 0.10117 Eigenvalues --- 0.13035 0.13279 0.15629 0.15995 0.16000 Eigenvalues --- 0.16000 0.16040 0.16277 0.21916 0.22002 Eigenvalues --- 0.22032 0.24246 0.33721 0.34072 0.37187 Eigenvalues --- 0.37229 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37244 0.38891 0.45972 0.46416 0.46464 Eigenvalues --- 0.52923 0.76395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.91088264D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51597 -0.51597 Iteration 1 RMS(Cart)= 0.06175098 RMS(Int)= 0.00177994 Iteration 2 RMS(Cart)= 0.00241461 RMS(Int)= 0.00003271 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00003259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003259 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96102 -0.00391 0.00748 -0.00045 0.00704 2.96805 R2 2.85814 -0.00204 -0.00091 -0.00325 -0.00416 2.85398 R3 2.04936 0.00058 -0.00116 0.00068 -0.00048 2.04887 R4 2.04618 0.00084 -0.00182 0.00085 -0.00098 2.04520 R5 2.85430 -0.00170 0.00028 -0.00173 -0.00144 2.85286 R6 2.05076 0.00060 -0.00161 0.00051 -0.00110 2.04965 R7 2.04602 0.00081 -0.00159 0.00082 -0.00077 2.04525 R8 2.48340 0.00196 -0.00170 0.00327 0.00157 2.48497 R9 2.03558 -0.00021 -0.00028 0.00033 0.00005 2.03564 R10 2.02863 -0.00004 -0.00022 -0.00011 -0.00033 2.02829 R11 2.02937 0.00025 -0.00033 0.00033 0.00000 2.02937 R12 2.48346 0.00197 -0.00178 0.00347 0.00169 2.48515 R13 2.02875 -0.00007 -0.00024 -0.00020 -0.00044 2.02832 R14 2.02930 0.00023 -0.00011 0.00043 0.00032 2.02961 R15 2.03486 -0.00017 -0.00012 0.00061 0.00048 2.03534 A1 1.94434 0.00053 -0.00587 0.00087 -0.00504 1.93930 A2 1.88710 0.00000 -0.00031 0.00121 0.00091 1.88801 A3 1.90677 0.00009 -0.00149 -0.00105 -0.00259 1.90418 A4 1.90796 -0.00001 0.00285 0.00116 0.00400 1.91196 A5 1.92718 -0.00020 -0.00179 -0.00085 -0.00270 1.92448 A6 1.88923 -0.00045 0.00713 -0.00136 0.00578 1.89501 A7 1.94700 0.00055 -0.00538 0.00014 -0.00527 1.94173 A8 1.88742 0.00003 -0.00086 0.00162 0.00077 1.88819 A9 1.90652 0.00010 -0.00147 -0.00104 -0.00255 1.90397 A10 1.90565 -0.00002 0.00285 0.00206 0.00490 1.91055 A11 1.92576 -0.00023 -0.00112 -0.00057 -0.00175 1.92401 A12 1.89025 -0.00046 0.00643 -0.00224 0.00419 1.89444 A13 2.17871 0.00076 -0.00272 0.00123 -0.00149 2.17722 A14 2.01160 -0.00022 0.00141 -0.00002 0.00139 2.01299 A15 2.09283 -0.00053 0.00131 -0.00121 0.00010 2.09293 A16 2.12654 0.00011 -0.00064 0.00022 -0.00046 2.12608 A17 2.12398 0.00026 -0.00175 0.00066 -0.00113 2.12286 A18 2.03263 -0.00036 0.00237 -0.00073 0.00160 2.03423 A19 2.12632 0.00012 -0.00003 0.00058 0.00042 2.12674 A20 2.12443 0.00026 -0.00257 0.00029 -0.00240 2.12204 A21 2.03243 -0.00038 0.00260 -0.00073 0.00174 2.03417 A22 2.17601 0.00087 -0.00299 0.00167 -0.00133 2.17468 A23 2.01461 -0.00030 0.00062 -0.00101 -0.00039 2.01422 A24 2.09236 -0.00057 0.00237 -0.00071 0.00166 2.09402 D1 1.26128 -0.00009 0.00560 0.00508 0.01070 1.27199 D2 -2.92607 0.00023 0.00528 0.00876 0.01405 -2.91202 D3 -0.87239 -0.00024 0.01167 0.00642 0.01809 -0.85430 D4 -2.92504 0.00022 0.00534 0.00781 0.01317 -2.91187 D5 -0.82920 0.00055 0.00502 0.01149 0.01652 -0.81269 D6 1.22448 0.00008 0.01141 0.00915 0.02055 1.24503 D7 -0.87260 -0.00026 0.01286 0.00629 0.01915 -0.85345 D8 1.22323 0.00007 0.01254 0.00997 0.02250 1.24573 D9 -3.00627 -0.00040 0.01893 0.00763 0.02653 -2.97974 D10 -1.77361 -0.00053 -0.05027 -0.06319 -0.11348 -1.88709 D11 1.34599 -0.00052 -0.05039 -0.06590 -0.11631 1.22968 D12 2.42505 -0.00086 -0.04807 -0.06598 -0.11404 2.31101 D13 -0.73852 -0.00086 -0.04820 -0.06869 -0.11688 -0.85541 D14 0.34845 -0.00019 -0.05748 -0.06451 -0.12198 0.22647 D15 -2.81512 -0.00018 -0.05761 -0.06723 -0.12482 -2.93995 D16 -1.95748 -0.00014 -0.01520 -0.01880 -0.03402 -1.99150 D17 1.17294 -0.00012 -0.01547 -0.01775 -0.03324 1.13970 D18 2.24063 -0.00051 -0.01264 -0.02224 -0.03487 2.20576 D19 -0.91213 -0.00048 -0.01291 -0.02119 -0.03409 -0.94622 D20 0.16508 0.00020 -0.02157 -0.02042 -0.04198 0.12310 D21 -2.98768 0.00022 -0.02184 -0.01937 -0.04120 -3.02888 D22 3.12801 0.00017 -0.00459 0.02126 0.01667 -3.13850 D23 -0.00441 -0.00009 -0.00047 0.00077 0.00030 -0.00411 D24 -0.00193 0.00015 -0.00431 0.02016 0.01586 0.01393 D25 -3.13435 -0.00011 -0.00019 -0.00033 -0.00052 -3.13487 D26 3.11942 -0.00016 0.00113 -0.00784 -0.00671 3.11271 D27 0.00073 -0.00017 0.00128 -0.00501 -0.00373 -0.00300 D28 -0.02718 0.00029 -0.00488 0.02753 0.02264 -0.00454 D29 3.13731 0.00027 -0.00473 0.03036 0.02563 -3.12025 Item Value Threshold Converged? Maximum Force 0.003906 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.247092 0.001800 NO RMS Displacement 0.061721 0.001200 NO Predicted change in Energy=-1.902066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101649 1.521590 -0.062986 2 6 0 0.804604 0.694637 0.917689 3 6 0 0.512669 1.042672 2.357391 4 6 0 1.357835 1.636688 3.171051 5 6 0 -0.324378 3.970913 0.403038 6 6 0 0.338665 2.964949 -0.124082 7 1 0 -0.026156 1.077239 -1.049080 8 1 0 0.607400 -0.359190 0.753431 9 1 0 -0.472096 0.778426 2.704950 10 1 0 1.101264 1.859900 4.189077 11 1 0 0.043025 4.978310 0.355855 12 1 0 1.276878 3.141136 -0.622844 13 1 0 -1.252364 3.822224 0.922907 14 1 0 2.343930 1.917701 2.851827 15 1 0 -1.130587 1.457193 0.266342 16 1 0 1.844190 0.890047 0.688672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570627 0.000000 3 C 2.542632 1.509668 0.000000 4 C 3.549977 2.504229 1.314991 0.000000 5 C 2.503193 3.503349 3.618665 3.992535 0.000000 6 C 1.510263 2.541004 3.143745 3.696063 1.315084 7 H 1.084217 2.169038 3.448996 4.476372 3.251297 8 H 2.169475 1.084630 2.132342 3.223596 4.443060 9 H 2.889809 2.198019 1.077212 2.074249 3.938603 10 H 4.431873 3.485374 2.090306 1.073327 4.563214 11 H 3.485007 4.386971 4.440265 4.562947 1.073340 12 H 2.199252 2.929444 3.724160 4.082102 2.074846 13 H 2.754823 3.743387 3.591517 4.079688 1.074025 14 H 3.825428 2.757952 2.088937 1.073897 4.163186 15 H 1.082274 2.179612 2.691580 3.829072 2.643378 16 H 2.179478 1.082299 2.140296 2.637464 3.778360 6 7 8 9 10 6 C 0.000000 7 H 2.133580 0.000000 8 H 3.448500 2.390348 0.000000 9 H 3.666284 3.792215 2.503580 0.000000 10 H 4.517304 5.414972 4.119701 2.418198 0.000000 11 H 2.090781 4.146924 5.381960 4.839692 5.053508 12 H 1.077055 2.477750 3.820290 4.440216 4.982669 13 H 2.088655 3.595450 4.579484 3.612367 4.478632 14 H 3.738161 4.641202 3.550076 3.041303 1.826417 15 H 2.141135 1.759110 2.560684 2.615558 4.531135 16 H 2.689310 2.559885 1.759101 3.072949 3.707478 11 12 13 14 15 11 H 0.000000 12 H 2.419804 0.000000 13 H 1.826504 3.041429 0.000000 14 H 4.570708 3.835196 4.503473 0.000000 15 H 3.712632 3.069560 2.457494 4.355349 0.000000 16 H 4.479827 2.666330 4.270968 2.446437 3.057664 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 -0.773756 -1.098737 0.230057 2 6 0 0.730987 -1.102614 -0.220059 3 6 0 1.497289 0.028346 0.422442 4 6 0 2.018125 1.045494 -0.228204 5 6 0 -1.949273 1.111213 0.214253 6 6 0 -1.532271 0.035602 -0.417108 7 1 0 -1.216525 -2.044376 -0.061920 8 1 0 1.169931 -2.049762 0.074324 9 1 0 1.596142 -0.031741 1.493424 10 1 0 2.557502 1.823937 0.276901 11 1 0 -2.462839 1.903927 -0.295565 12 1 0 -1.705805 -0.068731 -1.474959 13 1 0 -1.773120 1.250783 1.264501 14 1 0 1.930748 1.136141 -1.294696 15 1 0 -0.820763 -1.014256 1.308004 16 1 0 0.778118 -1.021747 -1.298303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2964166 2.4020579 1.8725069 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8030676153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690979055 A.U. after 11 cycles Convg = 0.3501D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007349971 -0.001010339 0.004755295 2 6 -0.006890347 0.005654131 -0.002071128 3 6 0.000676327 -0.000830859 -0.001984620 4 6 -0.000060096 -0.000949383 0.000873485 5 6 0.001034203 0.000308708 0.000718864 6 6 -0.000993168 -0.002118181 0.000052950 7 1 -0.001342328 -0.000241252 -0.000940755 8 1 0.000934573 -0.001036248 -0.000011028 9 1 0.000337377 -0.000009787 0.000041571 10 1 0.000071905 0.000762043 -0.000114821 11 1 -0.000462530 0.000173346 -0.000208509 12 1 -0.000287717 0.000137189 0.000145440 13 1 -0.000616430 0.000612274 -0.000541875 14 1 0.000349945 0.000256430 0.000353497 15 1 -0.001370690 -0.000609954 -0.000688243 16 1 0.001269005 -0.001098118 -0.000380123 ------------------------------------------------------------------- Cartesian Forces: Max 0.007349971 RMS 0.001979938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005413794 RMS 0.000889559 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 5 6 7 DE= -2.28D-04 DEPred=-1.90D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 3.11D-01 DXNew= 1.4270D+00 9.3312D-01 Trust test= 1.20D+00 RLast= 3.11D-01 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.02151 0.02153 0.02156 0.02156 Eigenvalues --- 0.02159 0.02181 0.02321 0.03290 0.05586 Eigenvalues --- 0.05597 0.06718 0.07923 0.09764 0.10340 Eigenvalues --- 0.12999 0.13240 0.15612 0.15998 0.16000 Eigenvalues --- 0.16002 0.16069 0.16313 0.21991 0.22032 Eigenvalues --- 0.22068 0.25050 0.33721 0.34077 0.37181 Eigenvalues --- 0.37229 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37255 0.39063 0.45895 0.46417 0.46484 Eigenvalues --- 0.54825 0.75979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.69359169D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98662 0.44322 -0.42984 Iteration 1 RMS(Cart)= 0.05445004 RMS(Int)= 0.00132395 Iteration 2 RMS(Cart)= 0.00185398 RMS(Int)= 0.00002442 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00002438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002438 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96805 -0.00541 0.00614 -0.00642 -0.00028 2.96777 R2 2.85398 -0.00124 -0.00070 -0.00316 -0.00386 2.85012 R3 2.04887 0.00086 -0.00096 0.00124 0.00029 2.04916 R4 2.04520 0.00113 -0.00151 0.00158 0.00007 2.04527 R5 2.85286 -0.00124 0.00026 -0.00237 -0.00211 2.85075 R6 2.04965 0.00084 -0.00133 0.00106 -0.00027 2.04938 R7 2.04525 0.00110 -0.00132 0.00154 0.00022 2.04547 R8 2.48497 0.00095 -0.00144 0.00063 -0.00081 2.48416 R9 2.03564 -0.00029 -0.00023 0.00030 0.00006 2.03570 R10 2.02829 0.00003 -0.00018 -0.00004 -0.00022 2.02807 R11 2.02937 0.00028 -0.00028 0.00041 0.00014 2.02951 R12 2.48515 0.00085 -0.00151 0.00067 -0.00083 2.48432 R13 2.02832 0.00001 -0.00019 -0.00008 -0.00028 2.02804 R14 2.02961 0.00019 -0.00010 0.00031 0.00021 2.02983 R15 2.03534 -0.00030 -0.00011 0.00043 0.00032 2.03566 A1 1.93930 0.00089 -0.00483 0.00372 -0.00115 1.93816 A2 1.88801 0.00008 -0.00027 0.00184 0.00159 1.88959 A3 1.90418 0.00017 -0.00120 0.00050 -0.00077 1.90341 A4 1.91196 -0.00022 0.00232 -0.00023 0.00209 1.91405 A5 1.92448 -0.00027 -0.00146 -0.00062 -0.00215 1.92233 A6 1.89501 -0.00068 0.00587 -0.00538 0.00049 1.89550 A7 1.94173 0.00109 -0.00441 0.00335 -0.00110 1.94064 A8 1.88819 0.00007 -0.00073 0.00204 0.00133 1.88952 A9 1.90397 0.00014 -0.00119 0.00065 -0.00059 1.90338 A10 1.91055 -0.00037 0.00231 -0.00022 0.00209 1.91264 A11 1.92401 -0.00036 -0.00091 -0.00049 -0.00146 1.92255 A12 1.89444 -0.00060 0.00530 -0.00551 -0.00021 1.89422 A13 2.17722 0.00104 -0.00224 0.00172 -0.00052 2.17670 A14 2.01299 -0.00041 0.00115 0.00000 0.00116 2.01415 A15 2.09293 -0.00062 0.00109 -0.00173 -0.00064 2.09229 A16 2.12608 0.00016 -0.00053 0.00004 -0.00051 2.12557 A17 2.12286 0.00041 -0.00144 0.00135 -0.00011 2.12275 A18 2.03423 -0.00057 0.00195 -0.00132 0.00062 2.03484 A19 2.12674 0.00008 -0.00003 -0.00003 -0.00012 2.12662 A20 2.12204 0.00053 -0.00211 0.00171 -0.00046 2.12157 A21 2.03417 -0.00058 0.00214 -0.00125 0.00082 2.03499 A22 2.17468 0.00130 -0.00248 0.00278 0.00030 2.17499 A23 2.01422 -0.00047 0.00052 -0.00063 -0.00012 2.01410 A24 2.09402 -0.00083 0.00195 -0.00202 -0.00008 2.09394 D1 1.27199 -0.00008 0.00453 0.00031 0.00485 1.27684 D2 -2.91202 0.00017 0.00421 0.00339 0.00762 -2.90440 D3 -0.85430 -0.00043 0.00948 -0.00169 0.00779 -0.84651 D4 -2.91187 0.00024 0.00427 0.00345 0.00774 -2.90413 D5 -0.81269 0.00049 0.00396 0.00653 0.01050 -0.80218 D6 1.24503 -0.00011 0.00923 0.00146 0.01068 1.25570 D7 -0.85345 -0.00043 0.01046 -0.00166 0.00879 -0.84466 D8 1.24573 -0.00018 0.01015 0.00142 0.01155 1.25728 D9 -2.97974 -0.00078 0.01541 -0.00366 0.01173 -2.96802 D10 -1.88709 -0.00047 -0.04036 -0.05142 -0.09181 -1.97890 D11 1.22968 -0.00023 -0.04042 -0.04545 -0.08590 1.14378 D12 2.31101 -0.00098 -0.03852 -0.05589 -0.09440 2.21661 D13 -0.85541 -0.00074 -0.03859 -0.04992 -0.08850 -0.94390 D14 0.22647 0.00017 -0.04625 -0.04874 -0.09498 0.13150 D15 -2.93995 0.00040 -0.04632 -0.04277 -0.08907 -3.02902 D16 -1.99150 -0.00013 -0.01221 -0.01469 -0.02692 -2.01842 D17 1.13970 -0.00016 -0.01244 -0.01523 -0.02769 1.11201 D18 2.20576 -0.00066 -0.01006 -0.01919 -0.02924 2.17653 D19 -0.94622 -0.00068 -0.01030 -0.01973 -0.03001 -0.97623 D20 0.12310 0.00053 -0.01741 -0.01198 -0.02938 0.09372 D21 -3.02888 0.00051 -0.01764 -0.01251 -0.03015 -3.05903 D22 -3.13850 -0.00061 -0.00405 -0.00576 -0.00981 3.13488 D23 -0.00411 -0.00001 -0.00040 0.00563 0.00523 0.00112 D24 0.01393 -0.00058 -0.00380 -0.00521 -0.00901 0.00492 D25 -3.13487 0.00002 -0.00015 0.00618 0.00603 -3.12884 D26 3.11271 0.00050 0.00103 0.01775 0.01878 3.13149 D27 -0.00300 0.00025 0.00112 0.01150 0.01262 0.00963 D28 -0.00454 -0.00061 -0.00437 -0.00413 -0.00850 -0.01304 D29 -3.12025 -0.00086 -0.00428 -0.01038 -0.01466 -3.13491 Item Value Threshold Converged? Maximum Force 0.005414 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.238253 0.001800 NO RMS Displacement 0.054339 0.001200 NO Predicted change in Energy=-1.387650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105922 1.534147 -0.044134 2 6 0 0.807477 0.697567 0.921393 3 6 0 0.527050 1.033853 2.364998 4 6 0 1.389070 1.593988 3.184292 5 6 0 -0.358544 3.990469 0.353973 6 6 0 0.340343 2.973748 -0.100034 7 1 0 -0.046427 1.094935 -1.033784 8 1 0 0.610746 -0.354806 0.748428 9 1 0 -0.463969 0.792575 2.711589 10 1 0 1.137022 1.818496 4.203039 11 1 0 0.006724 4.998113 0.299395 12 1 0 1.312287 3.139685 -0.533858 13 1 0 -1.327511 3.853526 0.796829 14 1 0 2.380291 1.856836 2.865229 15 1 0 -1.130683 1.474692 0.298980 16 1 0 1.845275 0.896611 0.686905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570479 0.000000 3 C 2.540642 1.508551 0.000000 4 C 3.558274 2.502506 1.314562 0.000000 5 C 2.501165 3.539036 3.683759 4.099755 0.000000 6 C 1.508220 2.538213 3.142361 3.713538 1.314643 7 H 1.084368 2.170200 3.447366 4.483512 3.226050 8 H 2.170233 1.084486 2.132764 3.215124 4.469512 9 H 2.876131 2.197817 1.077246 2.073515 3.974417 10 H 4.434438 3.483430 2.089527 1.073209 4.665780 11 H 3.482781 4.418460 4.500313 4.671358 1.073194 12 H 2.197475 2.887305 3.668036 4.027371 2.074549 13 H 2.753002 3.812318 3.721439 4.264424 1.074138 14 H 3.840543 2.756112 2.088548 1.073969 4.284859 15 H 1.082311 2.178941 2.685303 3.832547 2.632177 16 H 2.178999 1.082418 2.138352 2.632755 3.813086 6 7 8 9 10 6 C 0.000000 7 H 2.133405 0.000000 8 H 3.445617 2.389541 0.000000 9 H 3.648240 3.780685 2.515054 0.000000 10 H 4.526118 5.417418 4.115161 2.416632 0.000000 11 H 2.090192 4.124923 5.405573 4.871015 5.160038 12 H 1.077225 2.505401 3.787860 4.381430 4.920818 13 H 2.088088 3.549950 4.633492 3.712335 4.670925 14 H 3.768510 4.655294 3.536029 3.040736 1.826725 15 H 2.137825 1.759569 2.565471 2.594316 4.527954 16 H 2.683019 2.564886 1.758946 3.072909 3.703336 11 12 13 14 15 11 H 0.000000 12 H 2.419207 0.000000 13 H 1.826938 3.041189 0.000000 14 H 4.699463 3.786835 4.691785 0.000000 15 H 3.702457 3.071469 2.438329 4.365617 0.000000 16 H 4.511403 2.608777 4.338433 2.439953 3.056303 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 -0.761672 -1.088122 0.222749 2 6 0 0.745705 -1.088997 -0.217952 3 6 0 1.504580 0.041066 0.432273 4 6 0 2.052062 1.045473 -0.215416 5 6 0 -2.025501 1.070210 0.209857 6 6 0 -1.516693 0.041677 -0.431642 7 1 0 -1.200902 -2.036401 -0.066559 8 1 0 1.184513 -2.036852 0.073810 9 1 0 1.573937 -0.006575 1.506228 10 1 0 2.577348 1.829030 0.296337 11 1 0 -2.547739 1.855293 -0.302645 12 1 0 -1.610883 -0.024808 -1.502679 13 1 0 -1.941096 1.165254 1.276447 14 1 0 1.989936 1.126979 -1.284485 15 1 0 -0.814876 -0.997274 1.299927 16 1 0 0.798883 -1.002491 -1.295596 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4117768 2.3325333 1.8465253 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4498837828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691115850 A.U. after 11 cycles Convg = 0.2747D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007503656 -0.002129097 0.005465068 2 6 -0.007029105 0.005555968 -0.002747442 3 6 0.000292441 -0.000896763 -0.001646304 4 6 -0.000132391 0.000410234 0.000856731 5 6 -0.000200261 0.000951682 -0.000813590 6 6 -0.000416548 -0.001598140 0.000004617 7 1 -0.001056175 -0.000127984 -0.000997316 8 1 0.000803923 -0.001138694 0.000049906 9 1 0.000371135 -0.000114391 -0.000053273 10 1 0.000351366 0.000310279 0.000121101 11 1 -0.000165482 0.000181305 0.000479231 12 1 -0.000389368 0.000106464 0.000064171 13 1 -0.000169541 0.000616887 0.000193825 14 1 0.000482071 -0.000061590 0.000536812 15 1 -0.001529025 -0.000752126 -0.001030307 16 1 0.001283305 -0.001314033 -0.000483228 ------------------------------------------------------------------- Cartesian Forces: Max 0.007503656 RMS 0.002045554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005615211 RMS 0.000928132 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 6 7 8 DE= -1.37D-04 DEPred=-1.39D-04 R= 9.86D-01 SS= 1.41D+00 RLast= 2.37D-01 DXNew= 1.5693D+00 7.1238D-01 Trust test= 9.86D-01 RLast= 2.37D-01 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.02151 0.02153 0.02155 0.02156 Eigenvalues --- 0.02161 0.02259 0.02470 0.03964 0.05592 Eigenvalues --- 0.05618 0.06719 0.07796 0.09759 0.10289 Eigenvalues --- 0.12994 0.13227 0.15615 0.16000 0.16000 Eigenvalues --- 0.16006 0.16075 0.16293 0.21990 0.22041 Eigenvalues --- 0.22141 0.25046 0.33721 0.34081 0.37176 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37264 0.39087 0.45455 0.46419 0.46541 Eigenvalues --- 0.52875 0.74484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.94232094D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79374 -0.37728 -1.21753 0.80107 Iteration 1 RMS(Cart)= 0.04975905 RMS(Int)= 0.00090062 Iteration 2 RMS(Cart)= 0.00129786 RMS(Int)= 0.00003421 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00003421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96777 -0.00562 -0.00891 -0.00670 -0.01561 2.95217 R2 2.85012 -0.00015 -0.00339 0.00051 -0.00288 2.84724 R3 2.04916 0.00090 0.00182 0.00039 0.00222 2.05138 R4 2.04527 0.00116 0.00248 0.00016 0.00264 2.04791 R5 2.85075 -0.00051 -0.00272 -0.00037 -0.00309 2.84765 R6 2.04938 0.00095 0.00183 0.00016 0.00199 2.05137 R7 2.04547 0.00109 0.00233 0.00019 0.00252 2.04799 R8 2.48416 0.00168 0.00265 -0.00194 0.00071 2.48487 R9 2.03570 -0.00033 0.00050 -0.00075 -0.00025 2.03545 R10 2.02807 0.00010 0.00003 0.00007 0.00009 2.02816 R11 2.02951 0.00027 0.00063 -0.00011 0.00051 2.03002 R12 2.48432 0.00159 0.00281 -0.00225 0.00055 2.48487 R13 2.02804 0.00009 -0.00003 0.00014 0.00011 2.02815 R14 2.02983 0.00015 0.00048 -0.00028 0.00020 2.03002 R15 2.03566 -0.00036 0.00065 -0.00090 -0.00025 2.03541 A1 1.93816 0.00128 0.00611 0.00343 0.00959 1.94775 A2 1.88959 0.00000 0.00212 0.00026 0.00234 1.89194 A3 1.90341 0.00012 0.00062 0.00221 0.00294 1.90635 A4 1.91405 -0.00041 -0.00110 -0.00101 -0.00215 1.91190 A5 1.92233 -0.00036 -0.00005 -0.00214 -0.00209 1.92024 A6 1.89550 -0.00067 -0.00828 -0.00284 -0.01113 1.88436 A7 1.94064 0.00105 0.00529 0.00119 0.00652 1.94716 A8 1.88952 0.00008 0.00272 0.00018 0.00285 1.89237 A9 1.90338 0.00020 0.00075 0.00252 0.00335 1.90673 A10 1.91264 -0.00036 -0.00073 -0.00006 -0.00081 1.91183 A11 1.92255 -0.00036 -0.00015 -0.00183 -0.00189 1.92066 A12 1.89422 -0.00064 -0.00841 -0.00203 -0.01044 1.88378 A13 2.17670 0.00117 0.00319 -0.00014 0.00305 2.17974 A14 2.01415 -0.00059 -0.00069 0.00028 -0.00041 2.01374 A15 2.09229 -0.00058 -0.00250 -0.00011 -0.00261 2.08968 A16 2.12557 0.00023 0.00040 -0.00009 0.00029 2.12586 A17 2.12275 0.00046 0.00216 0.00001 0.00215 2.12489 A18 2.03484 -0.00069 -0.00253 0.00013 -0.00241 2.03243 A19 2.12662 0.00011 0.00012 -0.00063 -0.00056 2.12606 A20 2.12157 0.00060 0.00262 0.00045 0.00301 2.12458 A21 2.03499 -0.00071 -0.00266 0.00022 -0.00250 2.03249 A22 2.17499 0.00146 0.00434 0.00090 0.00522 2.18020 A23 2.01410 -0.00058 -0.00122 0.00051 -0.00073 2.01338 A24 2.09394 -0.00088 -0.00305 -0.00129 -0.00436 2.08958 D1 1.27684 -0.00013 -0.00039 -0.00882 -0.00924 1.26759 D2 -2.90440 0.00012 0.00370 -0.00805 -0.00437 -2.90877 D3 -0.84651 -0.00049 -0.00441 -0.00897 -0.01338 -0.85990 D4 -2.90413 0.00014 0.00333 -0.00780 -0.00448 -2.90861 D5 -0.80218 0.00039 0.00742 -0.00703 0.00039 -0.80179 D6 1.25570 -0.00022 -0.00068 -0.00796 -0.00862 1.24709 D7 -0.84466 -0.00059 -0.00502 -0.00981 -0.01483 -0.85949 D8 1.25728 -0.00034 -0.00093 -0.00904 -0.00996 1.24733 D9 -2.96802 -0.00095 -0.00903 -0.00997 -0.01897 -2.98698 D10 -1.97890 -0.00029 -0.04209 -0.03153 -0.07358 -2.05247 D11 1.14378 -0.00014 -0.03839 -0.02399 -0.06233 1.08145 D12 2.21661 -0.00082 -0.04779 -0.03337 -0.08117 2.13543 D13 -0.94390 -0.00068 -0.04409 -0.02583 -0.06993 -1.01383 D14 0.13150 0.00047 -0.03695 -0.02792 -0.06491 0.06658 D15 -3.02902 0.00062 -0.03325 -0.02039 -0.05367 -3.08268 D16 -2.01842 -0.00015 -0.01194 -0.01404 -0.02594 -2.04436 D17 1.11201 -0.00010 -0.01181 -0.01034 -0.02211 1.08990 D18 2.17653 -0.00068 -0.01811 -0.01497 -0.03310 2.14342 D19 -0.97623 -0.00062 -0.01798 -0.01128 -0.02927 -1.00551 D20 0.09372 0.00054 -0.00731 -0.01131 -0.01865 0.07507 D21 -3.05903 0.00060 -0.00718 -0.00762 -0.01482 -3.07386 D22 3.13488 -0.00008 0.00628 -0.00774 -0.00146 3.13342 D23 0.00112 -0.00028 0.00501 -0.01540 -0.01039 -0.00926 D24 0.00492 -0.00014 0.00613 -0.01159 -0.00546 -0.00054 D25 -3.12884 -0.00034 0.00486 -0.01925 -0.01439 3.13996 D26 3.13149 -0.00022 0.01036 -0.01350 -0.00315 3.12834 D27 0.00963 -0.00037 0.00648 -0.02138 -0.01490 -0.00527 D28 -0.01304 0.00011 0.01026 0.00113 0.01139 -0.00166 D29 -3.13491 -0.00005 0.00638 -0.00675 -0.00036 -3.13527 Item Value Threshold Converged? Maximum Force 0.005615 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.203234 0.001800 NO RMS Displacement 0.049578 0.001200 NO Predicted change in Energy=-6.158125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102440 1.544855 -0.027815 2 6 0 0.804548 0.704359 0.926895 3 6 0 0.540205 1.032955 2.373593 4 6 0 1.420087 1.555945 3.199033 5 6 0 -0.396605 4.009192 0.300374 6 6 0 0.334845 2.985667 -0.082294 7 1 0 -0.048539 1.111178 -1.021504 8 1 0 0.605000 -0.348135 0.751309 9 1 0 -0.455821 0.816288 2.721674 10 1 0 1.175658 1.777240 4.220388 11 1 0 -0.029945 5.016645 0.250734 12 1 0 1.328949 3.151981 -0.462061 13 1 0 -1.389603 3.879960 0.689282 14 1 0 2.422448 1.783511 2.886813 15 1 0 -1.130468 1.481603 0.309200 16 1 0 1.844911 0.891192 0.687619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562220 0.000000 3 C 2.538069 1.506914 0.000000 4 C 3.568019 2.503337 1.314938 0.000000 5 C 2.503437 3.571724 3.746176 4.209634 0.000000 6 C 1.506695 2.538396 3.144303 3.740183 1.314935 7 H 1.085541 2.165530 3.446654 4.490837 3.204215 8 H 2.165852 1.085539 2.131529 3.206438 4.493646 9 H 2.866247 2.195971 1.077112 2.072195 4.007597 10 H 4.442383 3.483661 2.090074 1.073258 4.777042 11 H 3.483701 4.444028 4.549877 4.771950 1.073250 12 H 2.195518 2.862700 3.626751 3.994903 2.072113 13 H 2.761111 3.867195 3.829686 4.426539 1.074242 14 H 3.863557 2.761059 2.090351 1.074242 4.426102 15 H 1.083708 2.174843 2.693353 3.855125 2.631984 16 H 2.175155 1.083751 2.136555 2.632409 3.859569 6 7 8 9 10 6 C 0.000000 7 H 2.131387 0.000000 8 H 3.447045 2.387379 0.000000 9 H 3.632299 3.776800 2.522610 0.000000 10 H 4.547564 5.423996 4.108209 2.414808 0.000000 11 H 2.090179 4.107506 5.425366 4.891821 5.263590 12 H 1.077091 2.524941 3.774544 4.333247 4.882494 13 H 2.090170 3.520142 4.675369 3.793237 4.844657 14 H 3.823462 4.672553 3.522415 3.040924 1.825636 15 H 2.136030 1.754583 2.560323 2.591876 4.550056 16 H 2.694419 2.560205 1.754243 3.071866 3.703166 11 12 13 14 15 11 H 0.000000 12 H 2.414879 0.000000 13 H 1.825663 3.040735 0.000000 14 H 4.839039 3.779340 4.874009 0.000000 15 H 3.702849 3.071440 2.442075 4.399824 0.000000 16 H 4.552506 2.588271 4.403955 2.442588 3.056905 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 -0.751236 -1.076354 0.209293 2 6 0 0.753558 -1.076447 -0.210381 3 6 0 1.510177 0.052489 0.440634 4 6 0 2.091998 1.039032 -0.205337 5 6 0 -2.097452 1.034307 0.206364 6 6 0 -1.508144 0.052804 -0.440492 7 1 0 -1.189398 -2.024599 -0.086081 8 1 0 1.191889 -2.024810 0.084350 9 1 0 1.551735 0.020455 1.516468 10 1 0 2.612856 1.823213 0.310075 11 1 0 -2.614242 1.821423 -0.308652 12 1 0 -1.542942 0.025699 -1.516679 13 1 0 -2.077987 1.096190 1.278646 14 1 0 2.071939 1.102201 -1.277532 15 1 0 -0.820903 -0.997463 1.287878 16 1 0 0.823653 -0.997296 -1.288963 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5369322 2.2635912 1.8171339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0599192099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691346138 A.U. after 11 cycles Convg = 0.2660D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003114152 -0.002083692 0.002962140 2 6 -0.003087435 0.002804284 -0.002274023 3 6 -0.000094413 -0.000123016 -0.000264469 4 6 0.000270090 -0.000241285 0.000712853 5 6 0.000100626 0.000499938 0.000610480 6 6 0.000193142 -0.000192732 -0.000183632 7 1 -0.000205356 0.000079246 -0.000588866 8 1 0.000098238 -0.000543565 0.000174991 9 1 0.000051198 0.000254177 -0.000200356 10 1 0.000227453 0.000088888 0.000091196 11 1 -0.000318763 0.000155283 -0.000242083 12 1 -0.000066225 -0.000086668 0.000153170 13 1 -0.000204820 0.000296535 -0.000023916 14 1 0.000098299 0.000396100 0.000136644 15 1 -0.000761150 -0.000541976 -0.000662526 16 1 0.000584964 -0.000761517 -0.000401603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114152 RMS 0.001027666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003320655 RMS 0.000519672 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 7 8 9 DE= -2.30D-04 DEPred=-6.16D-05 R= 3.74D+00 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.5693D+00 5.5404D-01 Trust test= 3.74D+00 RLast= 1.85D-01 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.01745 0.02151 0.02154 0.02156 Eigenvalues --- 0.02161 0.02171 0.02690 0.03881 0.05477 Eigenvalues --- 0.05536 0.06573 0.06695 0.09684 0.09864 Eigenvalues --- 0.13054 0.13278 0.15709 0.15940 0.16000 Eigenvalues --- 0.16001 0.16010 0.16113 0.21728 0.22033 Eigenvalues --- 0.22095 0.22860 0.33720 0.34000 0.35024 Eigenvalues --- 0.37199 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37236 0.37291 0.39426 0.46414 0.46513 Eigenvalues --- 0.48200 0.70903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.89428960D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22525 0.62421 -0.81972 -0.77239 0.74265 Iteration 1 RMS(Cart)= 0.03502072 RMS(Int)= 0.00045891 Iteration 2 RMS(Cart)= 0.00066577 RMS(Int)= 0.00002992 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002992 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95217 -0.00332 -0.01431 -0.00518 -0.01949 2.93268 R2 2.84724 0.00055 -0.00275 0.00211 -0.00064 2.84660 R3 2.05138 0.00050 0.00239 0.00029 0.00268 2.05406 R4 2.04791 0.00055 0.00325 -0.00018 0.00307 2.05099 R5 2.84765 0.00044 -0.00294 0.00163 -0.00131 2.84634 R6 2.05137 0.00048 0.00251 0.00001 0.00252 2.05389 R7 2.04799 0.00052 0.00303 -0.00013 0.00290 2.05089 R8 2.48487 0.00109 0.00197 0.00007 0.00204 2.48691 R9 2.03545 -0.00016 0.00040 -0.00083 -0.00043 2.03501 R10 2.02816 0.00005 0.00014 0.00005 0.00019 2.02835 R11 2.03002 0.00014 0.00071 -0.00013 0.00058 2.03060 R12 2.48487 0.00108 0.00203 -0.00009 0.00194 2.48681 R13 2.02815 0.00005 0.00012 0.00009 0.00021 2.02836 R14 2.03002 0.00014 0.00040 0.00000 0.00040 2.03042 R15 2.03541 -0.00013 0.00041 -0.00078 -0.00037 2.03504 A1 1.94775 0.00009 0.00949 -0.00128 0.00821 1.95596 A2 1.89194 0.00012 0.00235 0.00017 0.00247 1.89441 A3 1.90635 0.00022 0.00207 0.00246 0.00462 1.91097 A4 1.91190 -0.00005 -0.00270 0.00031 -0.00247 1.90942 A5 1.92024 -0.00004 0.00020 -0.00136 -0.00113 1.91911 A6 1.88436 -0.00036 -0.01219 -0.00025 -0.01246 1.87190 A7 1.94716 0.00024 0.00813 -0.00158 0.00654 1.95370 A8 1.89237 0.00002 0.00304 -0.00089 0.00210 1.89448 A9 1.90673 0.00018 0.00229 0.00221 0.00457 1.91131 A10 1.91183 -0.00006 -0.00237 0.00126 -0.00118 1.91065 A11 1.92066 -0.00011 -0.00011 -0.00137 -0.00145 1.91921 A12 1.88378 -0.00029 -0.01167 0.00044 -0.01123 1.87255 A13 2.17974 0.00055 0.00411 -0.00026 0.00385 2.18359 A14 2.01374 -0.00036 -0.00109 -0.00034 -0.00143 2.01230 A15 2.08968 -0.00019 -0.00301 0.00060 -0.00241 2.08728 A16 2.12586 0.00016 0.00054 0.00034 0.00087 2.12673 A17 2.12489 0.00021 0.00287 -0.00052 0.00234 2.12723 A18 2.03243 -0.00036 -0.00339 0.00018 -0.00322 2.02921 A19 2.12606 0.00012 -0.00018 0.00020 -0.00002 2.12604 A20 2.12458 0.00026 0.00391 -0.00051 0.00336 2.12794 A21 2.03249 -0.00037 -0.00355 0.00030 -0.00329 2.02920 A22 2.18020 0.00046 0.00570 -0.00096 0.00471 2.18491 A23 2.01338 -0.00029 -0.00116 0.00012 -0.00108 2.01230 A24 2.08958 -0.00017 -0.00441 0.00085 -0.00360 2.08598 D1 1.26759 -0.00024 -0.00571 -0.01585 -0.02159 1.24600 D2 -2.90877 -0.00015 -0.00170 -0.01586 -0.01756 -2.92633 D3 -0.85990 -0.00038 -0.01266 -0.01460 -0.02727 -0.88717 D4 -2.90861 -0.00017 -0.00173 -0.01615 -0.01787 -2.92648 D5 -0.80179 -0.00008 0.00228 -0.01615 -0.01384 -0.81563 D6 1.24709 -0.00031 -0.00868 -0.01489 -0.02355 1.22353 D7 -0.85949 -0.00041 -0.01382 -0.01498 -0.02882 -0.88832 D8 1.24733 -0.00032 -0.00981 -0.01499 -0.02479 1.22254 D9 -2.98698 -0.00055 -0.02077 -0.01373 -0.03450 -3.02149 D10 -2.05247 -0.00011 -0.02558 -0.01830 -0.04385 -2.09633 D11 1.08145 -0.00007 -0.01794 -0.01674 -0.03463 1.04682 D12 2.13543 -0.00028 -0.03268 -0.01790 -0.05058 2.08485 D13 -1.01383 -0.00024 -0.02503 -0.01635 -0.04136 -1.05519 D14 0.06658 0.00021 -0.01620 -0.01697 -0.03323 0.03335 D15 -3.08268 0.00025 -0.00855 -0.01542 -0.02401 -3.10669 D16 -2.04436 -0.00010 -0.00784 -0.01066 -0.01847 -2.06282 D17 1.08990 -0.00012 -0.00723 -0.00942 -0.01661 1.07329 D18 2.14342 -0.00025 -0.01514 -0.00937 -0.02452 2.11891 D19 -1.00551 -0.00027 -0.01452 -0.00813 -0.02266 -1.02817 D20 0.07507 0.00020 0.00064 -0.00985 -0.00925 0.06583 D21 -3.07386 0.00019 0.00126 -0.00862 -0.00739 -3.08124 D22 3.13342 0.00000 -0.00156 0.00283 0.00127 3.13469 D23 -0.00926 0.00025 0.00279 0.00469 0.00748 -0.00178 D24 -0.00054 0.00002 -0.00222 0.00155 -0.00066 -0.00120 D25 3.13996 0.00027 0.00214 0.00341 0.00555 -3.13768 D26 3.12834 0.00033 0.01342 0.00147 0.01488 -3.13997 D27 -0.00527 0.00029 0.00541 -0.00015 0.00528 0.00001 D28 -0.00166 -0.00009 0.00304 0.00181 0.00484 0.00318 D29 -3.13527 -0.00013 -0.00497 0.00019 -0.00476 -3.14003 Item Value Threshold Converged? Maximum Force 0.003321 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.132901 0.001800 NO RMS Displacement 0.034943 0.001200 NO Predicted change in Energy=-1.139474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095595 1.550382 -0.018328 2 6 0 0.797919 0.707473 0.930119 3 6 0 0.548949 1.037243 2.378552 4 6 0 1.444526 1.530014 3.207416 5 6 0 -0.422108 4.018994 0.272801 6 6 0 0.331670 2.994156 -0.063773 7 1 0 -0.037309 1.124972 -1.016883 8 1 0 0.589108 -0.345025 0.757089 9 1 0 -0.451644 0.847159 2.728350 10 1 0 1.207860 1.751935 4.230567 11 1 0 -0.061781 5.028578 0.217975 12 1 0 1.338780 3.165490 -0.404481 13 1 0 -1.431378 3.892504 0.618954 14 1 0 2.452135 1.737028 2.896731 15 1 0 -1.130338 1.480178 0.301564 16 1 0 1.842437 0.873354 0.686586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551906 0.000000 3 C 2.534518 1.506218 0.000000 4 C 3.574606 2.506144 1.316016 0.000000 5 C 2.507072 3.589805 3.777297 4.276834 0.000000 6 C 1.506355 2.536559 3.137144 3.752711 1.315961 7 H 1.086961 2.159336 3.446792 4.494953 3.191664 8 H 2.159318 1.086873 2.131061 3.201814 4.505746 9 H 2.857539 2.194210 1.076883 2.071535 4.011375 10 H 4.448902 3.485959 2.091628 1.073358 4.843580 11 H 3.486378 4.462979 4.579502 4.842073 1.073360 12 H 2.194339 2.848778 3.591454 3.966329 2.070725 13 H 2.770556 3.900130 3.894919 4.533467 1.074453 14 H 3.875995 2.768389 2.092923 1.074549 4.511502 15 H 1.085335 2.170329 2.707411 3.882832 2.635906 16 H 2.170539 1.085284 2.136052 2.635170 3.898003 6 7 8 9 10 6 C 0.000000 7 H 2.130356 0.000000 8 H 3.448220 2.387523 0.000000 9 H 3.608203 3.778310 2.527912 0.000000 10 H 4.555456 5.429481 4.104284 2.414380 0.000000 11 H 2.091185 4.094339 5.439661 4.892672 5.333786 12 H 1.076897 2.536213 3.772926 4.288928 4.847571 13 H 2.093200 3.504088 4.696605 3.831912 4.958968 14 H 3.852444 4.678496 3.519074 3.041735 1.824160 15 H 2.136134 1.749053 2.548600 2.598197 4.580184 16 H 2.709845 2.549228 1.749357 3.071204 3.705994 11 12 13 14 15 11 H 0.000000 12 H 2.412492 0.000000 13 H 1.824074 3.041339 0.000000 14 H 4.932526 3.765377 4.991595 0.000000 15 H 3.706743 3.071696 2.451669 4.431137 0.000000 16 H 4.594729 2.588047 4.453954 2.449981 3.058409 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 -0.744604 -1.070524 0.194837 2 6 0 0.756050 -1.070877 -0.200700 3 6 0 1.508941 0.061664 0.446757 4 6 0 2.119136 1.032157 -0.199541 5 6 0 -2.138498 1.013312 0.204824 6 6 0 -1.498510 0.065322 -0.445933 7 1 0 -1.183823 -2.015438 -0.114533 8 1 0 1.193665 -2.017910 0.104123 9 1 0 1.524802 0.047581 1.523432 10 1 0 2.636370 1.818590 0.316297 11 1 0 -2.660700 1.798349 -0.308132 12 1 0 -1.494269 0.070889 -1.522807 13 1 0 -2.166630 1.046004 1.278411 14 1 0 2.123567 1.084218 -1.272819 15 1 0 -0.834411 -1.012117 1.274871 16 1 0 0.846339 -1.006485 -1.280303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6143347 2.2263617 1.8004883 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8601866350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691462760 A.U. after 11 cycles Convg = 0.1909D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001598894 -0.000859124 -0.000163836 2 6 0.001315171 -0.000521662 -0.000875402 3 6 0.000225450 0.000601290 0.001320201 4 6 -0.000185527 -0.000128790 -0.000417603 5 6 0.000045711 -0.000437610 -0.000144660 6 6 0.000064167 0.001377300 0.000021542 7 1 0.000624701 0.000453217 -0.000038179 8 1 -0.000482034 0.000161191 0.000501387 9 1 -0.000149496 0.000132880 -0.000094511 10 1 -0.000037739 -0.000123588 -0.000013615 11 1 0.000050746 -0.000042126 0.000047643 12 1 0.000197039 -0.000176895 0.000144276 13 1 0.000008658 -0.000148886 0.000079406 14 1 -0.000055254 -0.000040582 -0.000082811 15 1 0.000227229 -0.000216357 -0.000042915 16 1 -0.000249928 -0.000030259 -0.000240923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598894 RMS 0.000502459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000814441 RMS 0.000246307 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 7 8 9 10 DE= -1.17D-04 DEPred=-1.14D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.5693D+00 3.9712D-01 Trust test= 1.02D+00 RLast= 1.32D-01 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.01294 0.02151 0.02154 0.02156 Eigenvalues --- 0.02161 0.02191 0.02795 0.04143 0.05402 Eigenvalues --- 0.05472 0.06656 0.07346 0.09768 0.09950 Eigenvalues --- 0.13110 0.13371 0.15669 0.16000 0.16000 Eigenvalues --- 0.16007 0.16056 0.16246 0.21803 0.22029 Eigenvalues --- 0.22156 0.23977 0.33721 0.34037 0.36714 Eigenvalues --- 0.37194 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37238 0.37372 0.39477 0.46412 0.46520 Eigenvalues --- 0.48176 0.72818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.02146667D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08235 0.00948 -0.04592 -0.00826 -0.03765 Iteration 1 RMS(Cart)= 0.02426377 RMS(Int)= 0.00028401 Iteration 2 RMS(Cart)= 0.00037467 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93268 0.00025 -0.00279 -0.00197 -0.00476 2.92792 R2 2.84660 0.00065 -0.00065 0.00083 0.00018 2.84678 R3 2.05406 -0.00011 0.00042 0.00023 0.00065 2.05471 R4 2.05099 -0.00022 0.00046 0.00003 0.00049 2.05148 R5 2.84634 0.00081 -0.00054 0.00128 0.00074 2.84708 R6 2.05389 -0.00014 0.00034 0.00007 0.00040 2.05430 R7 2.05089 -0.00019 0.00045 0.00009 0.00054 2.05143 R8 2.48691 -0.00062 0.00025 -0.00054 -0.00029 2.48662 R9 2.03501 0.00008 -0.00005 0.00007 0.00001 2.03503 R10 2.02835 -0.00003 0.00000 -0.00005 -0.00005 2.02830 R11 2.03060 -0.00004 0.00010 0.00007 0.00017 2.03077 R12 2.48681 -0.00055 0.00024 -0.00046 -0.00022 2.48659 R13 2.02836 -0.00003 0.00000 -0.00005 -0.00005 2.02831 R14 2.03042 0.00003 0.00007 0.00021 0.00028 2.03070 R15 2.03504 0.00011 -0.00002 0.00017 0.00015 2.03519 A1 1.95596 -0.00047 0.00131 -0.00134 -0.00003 1.95593 A2 1.89441 0.00014 0.00053 0.00097 0.00149 1.89591 A3 1.91097 0.00007 0.00052 0.00081 0.00132 1.91230 A4 1.90942 0.00002 -0.00015 -0.00099 -0.00116 1.90826 A5 1.91911 0.00014 -0.00049 0.00005 -0.00045 1.91866 A6 1.87190 0.00013 -0.00181 0.00059 -0.00122 1.87068 A7 1.95370 -0.00024 0.00089 -0.00027 0.00061 1.95431 A8 1.89448 0.00006 0.00053 0.00060 0.00112 1.89559 A9 1.91131 -0.00001 0.00056 0.00047 0.00103 1.91234 A10 1.91065 -0.00004 0.00011 -0.00119 -0.00109 1.90956 A11 1.91921 0.00010 -0.00043 0.00008 -0.00035 1.91886 A12 1.87255 0.00014 -0.00174 0.00034 -0.00140 1.87115 A13 2.18359 -0.00029 0.00052 -0.00033 0.00019 2.18378 A14 2.01230 0.00006 -0.00005 -0.00030 -0.00035 2.01195 A15 2.08728 0.00023 -0.00046 0.00063 0.00017 2.08744 A16 2.12673 -0.00003 0.00006 0.00004 0.00010 2.12683 A17 2.12723 -0.00009 0.00034 0.00003 0.00037 2.12760 A18 2.02921 0.00012 -0.00040 -0.00007 -0.00047 2.02875 A19 2.12604 0.00004 -0.00004 0.00037 0.00033 2.12637 A20 2.12794 -0.00016 0.00044 -0.00032 0.00012 2.12806 A21 2.02920 0.00012 -0.00040 -0.00005 -0.00045 2.02875 A22 2.18491 -0.00052 0.00083 -0.00104 -0.00022 2.18470 A23 2.01230 0.00007 -0.00018 -0.00053 -0.00072 2.01158 A24 2.08598 0.00045 -0.00064 0.00158 0.00093 2.08691 D1 1.24600 -0.00021 -0.00200 -0.01328 -0.01528 1.23072 D2 -2.92633 -0.00036 -0.00097 -0.01454 -0.01551 -2.94184 D3 -0.88717 -0.00017 -0.00244 -0.01353 -0.01597 -0.90314 D4 -2.92648 -0.00039 -0.00103 -0.01472 -0.01575 -2.94223 D5 -0.81563 -0.00055 0.00000 -0.01598 -0.01597 -0.83160 D6 1.22353 -0.00035 -0.00147 -0.01497 -0.01643 1.20710 D7 -0.88832 -0.00012 -0.00261 -0.01301 -0.01562 -0.90394 D8 1.22254 -0.00028 -0.00158 -0.01427 -0.01585 1.20669 D9 -3.02149 -0.00008 -0.00305 -0.01326 -0.01631 -3.03780 D10 -2.09633 0.00005 -0.01886 -0.01316 -0.03201 -2.12834 D11 1.04682 -0.00008 -0.01690 -0.01631 -0.03321 1.01361 D12 2.08485 0.00017 -0.02025 -0.01284 -0.03309 2.05176 D13 -1.05519 0.00004 -0.01829 -0.01600 -0.03428 -1.08947 D14 0.03335 -0.00008 -0.01765 -0.01300 -0.03066 0.00269 D15 -3.10669 -0.00021 -0.01569 -0.01616 -0.03185 -3.13854 D16 -2.06282 -0.00007 -0.00642 -0.00837 -0.01479 -2.07761 D17 1.07329 -0.00008 -0.00592 -0.00866 -0.01458 1.05872 D18 2.11891 0.00003 -0.00771 -0.00814 -0.01585 2.10306 D19 -1.02817 0.00002 -0.00722 -0.00843 -0.01564 -1.04381 D20 0.06583 -0.00018 -0.00540 -0.00790 -0.01330 0.05253 D21 -3.08124 -0.00019 -0.00491 -0.00818 -0.01309 -3.09434 D22 3.13469 0.00008 0.00015 -0.00044 -0.00029 3.13440 D23 -0.00178 -0.00001 -0.00009 -0.00155 -0.00164 -0.00342 D24 -0.00120 0.00009 -0.00037 -0.00014 -0.00051 -0.00172 D25 -3.13768 0.00000 -0.00061 -0.00125 -0.00186 -3.13953 D26 -3.13997 -0.00012 0.00155 -0.00279 -0.00125 -3.14122 D27 0.00001 0.00001 -0.00049 0.00049 0.00000 0.00000 D28 0.00318 0.00001 0.00191 -0.00240 -0.00050 0.00268 D29 -3.14003 0.00014 -0.00013 0.00087 0.00074 -3.13929 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.099917 0.001800 NO RMS Displacement 0.024211 0.001200 NO Predicted change in Energy=-2.621056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094366 1.553198 -0.015058 2 6 0 0.795000 0.708241 0.931348 3 6 0 0.553983 1.043660 2.380236 4 6 0 1.460124 1.517343 3.208504 5 6 0 -0.438579 4.021536 0.255990 6 6 0 0.329919 2.998240 -0.050157 7 1 0 -0.030912 1.134936 -1.016689 8 1 0 0.578740 -0.343775 0.763260 9 1 0 -0.450273 0.874735 2.730421 10 1 0 1.228748 1.744709 4.231641 11 1 0 -0.079773 5.032157 0.211862 12 1 0 1.348505 3.170796 -0.354430 13 1 0 -1.459397 3.892924 0.566081 14 1 0 2.472316 1.701549 2.898051 15 1 0 -1.131165 1.479432 0.298189 16 1 0 1.840360 0.864753 0.683991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549389 0.000000 3 C 2.533263 1.506610 0.000000 4 C 3.578977 2.506487 1.315862 0.000000 5 C 2.506919 3.599409 3.790164 4.312005 0.000000 6 C 1.506452 2.534511 3.126883 3.753570 1.315845 7 H 1.087306 2.158482 3.448120 4.496851 3.180938 8 H 2.158090 1.087087 2.130775 3.196844 4.510898 9 H 2.850374 2.194331 1.076891 2.071503 4.003161 10 H 4.452164 3.486308 2.091525 1.073332 4.875420 11 H 3.486383 4.469803 4.583841 4.868784 1.073333 12 H 2.194009 2.832626 3.554486 3.929486 2.071241 13 H 2.770443 3.918920 3.932323 4.598846 1.074601 14 H 3.885366 2.769110 2.093072 1.074638 4.564661 15 H 1.085596 2.169271 2.713769 3.896940 2.635099 16 H 2.169282 1.085568 2.136358 2.635075 3.916889 6 7 8 9 10 6 C 0.000000 7 H 2.129856 0.000000 8 H 3.448568 2.393006 0.000000 9 H 3.584632 3.779471 2.532460 0.000000 10 H 4.551157 5.431716 4.100481 2.414462 0.000000 11 H 2.091248 4.086571 5.444109 4.874891 5.355200 12 H 1.076975 2.546783 3.767489 4.245445 4.804177 13 H 2.093289 3.486005 4.705582 3.848658 5.027652 14 H 3.868229 4.681067 3.510885 3.041915 1.823949 15 H 2.136092 1.748754 2.542469 2.597118 4.594737 16 H 2.715174 2.543023 1.748859 3.071640 3.705970 11 12 13 14 15 11 H 0.000000 12 H 2.413573 0.000000 13 H 1.823920 3.041895 0.000000 14 H 4.982140 3.741693 5.069376 0.000000 15 H 3.706040 3.071708 2.450397 4.449010 0.000000 16 H 4.612708 2.576445 4.480191 2.449828 3.058861 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 -0.743733 -1.068208 0.186029 2 6 0 0.757847 -1.068948 -0.195891 3 6 0 1.504876 0.067784 0.451924 4 6 0 2.133173 1.026512 -0.194277 5 6 0 -2.160417 0.999971 0.202927 6 6 0 -1.488993 0.075916 -0.450341 7 1 0 -1.184494 -2.008513 -0.136136 8 1 0 1.195032 -2.013640 0.117452 9 1 0 1.499735 0.066889 1.528802 10 1 0 2.644656 1.816613 0.321636 11 1 0 -2.673545 1.793305 -0.306353 12 1 0 -1.448152 0.109220 -1.526026 13 1 0 -2.224387 1.004429 1.275613 14 1 0 2.160304 1.064568 -1.267898 15 1 0 -0.844191 -1.020271 1.265903 16 1 0 0.858534 -1.010764 -1.275213 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6597865 2.2096231 1.7939294 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8102928599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691502148 A.U. after 10 cycles Convg = 0.4685D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002228443 -0.000392386 -0.001006123 2 6 0.001897432 -0.001342665 -0.000210780 3 6 0.000057645 0.000610106 0.001058354 4 6 0.000060831 -0.000134944 -0.000258603 5 6 -0.000079063 -0.000267728 -0.000041631 6 6 0.000227156 0.001288597 0.000230656 7 1 0.000726895 0.000335987 0.000162267 8 1 -0.000539410 0.000261305 0.000411303 9 1 -0.000138221 0.000174482 -0.000089510 10 1 -0.000061817 -0.000165233 0.000011432 11 1 0.000059358 -0.000032258 -0.000070791 12 1 0.000071868 -0.000065276 0.000062348 13 1 0.000106614 -0.000168763 0.000096588 14 1 -0.000133849 0.000037872 -0.000135518 15 1 0.000374143 -0.000198385 -0.000027534 16 1 -0.000401138 0.000059290 -0.000192456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228443 RMS 0.000591347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001061137 RMS 0.000267599 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 8 9 10 11 DE= -3.94D-05 DEPred=-2.62D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 9.97D-02 DXNew= 1.5693D+00 2.9910D-01 Trust test= 1.50D+00 RLast= 9.97D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00710 0.02151 0.02154 0.02155 Eigenvalues --- 0.02158 0.02201 0.02961 0.04258 0.05437 Eigenvalues --- 0.05466 0.06644 0.07165 0.09957 0.10340 Eigenvalues --- 0.13115 0.13414 0.15697 0.15983 0.16000 Eigenvalues --- 0.16004 0.16052 0.16155 0.21788 0.22025 Eigenvalues --- 0.22052 0.23508 0.33721 0.34160 0.37170 Eigenvalues --- 0.37219 0.37229 0.37230 0.37231 0.37232 Eigenvalues --- 0.37241 0.38787 0.43753 0.46350 0.46441 Eigenvalues --- 0.48670 0.71774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.34642070D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.29625 -2.07671 -0.72436 0.23960 0.26521 Iteration 1 RMS(Cart)= 0.04871176 RMS(Int)= 0.00101087 Iteration 2 RMS(Cart)= 0.00136846 RMS(Int)= 0.00001536 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001535 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92792 0.00106 -0.00725 0.00143 -0.00582 2.92210 R2 2.84678 0.00083 0.00276 0.00105 0.00381 2.85059 R3 2.05471 -0.00024 0.00089 -0.00057 0.00032 2.05503 R4 2.05148 -0.00035 0.00046 -0.00071 -0.00026 2.05122 R5 2.84708 0.00071 0.00353 -0.00009 0.00344 2.85052 R6 2.05430 -0.00021 0.00055 -0.00024 0.00031 2.05461 R7 2.05143 -0.00033 0.00054 -0.00068 -0.00014 2.05129 R8 2.48662 -0.00043 -0.00036 -0.00014 -0.00050 2.48612 R9 2.03503 0.00007 0.00005 -0.00010 -0.00005 2.03498 R10 2.02830 -0.00001 -0.00006 0.00003 -0.00003 2.02828 R11 2.03077 -0.00008 0.00022 -0.00016 0.00006 2.03083 R12 2.48659 -0.00042 -0.00014 -0.00044 -0.00057 2.48601 R13 2.02831 -0.00001 -0.00005 0.00001 -0.00004 2.02827 R14 2.03070 -0.00005 0.00057 -0.00041 0.00016 2.03086 R15 2.03519 0.00004 0.00030 -0.00056 -0.00026 2.03493 A1 1.95593 -0.00024 -0.00280 0.00297 0.00020 1.95613 A2 1.89591 -0.00006 0.00237 -0.00273 -0.00035 1.89556 A3 1.91230 -0.00004 0.00277 -0.00136 0.00142 1.91371 A4 1.90826 0.00007 -0.00267 0.00085 -0.00177 1.90649 A5 1.91866 0.00008 0.00035 -0.00063 -0.00024 1.91842 A6 1.87068 0.00021 -0.00005 0.00078 0.00074 1.87142 A7 1.95431 -0.00022 -0.00016 0.00119 0.00105 1.95537 A8 1.89559 -0.00003 0.00124 -0.00077 0.00048 1.89608 A9 1.91234 -0.00005 0.00184 -0.00062 0.00121 1.91355 A10 1.90956 0.00003 -0.00291 -0.00028 -0.00314 1.90642 A11 1.91886 0.00009 0.00022 -0.00046 -0.00021 1.91865 A12 1.87115 0.00020 -0.00034 0.00092 0.00058 1.87173 A13 2.18378 -0.00033 -0.00012 -0.00066 -0.00078 2.18301 A14 2.01195 0.00010 -0.00123 0.00042 -0.00081 2.01114 A15 2.08744 0.00023 0.00134 0.00026 0.00159 2.08903 A16 2.12683 -0.00005 0.00041 -0.00031 0.00010 2.12693 A17 2.12760 -0.00012 0.00031 -0.00030 0.00001 2.12762 A18 2.02875 0.00017 -0.00072 0.00061 -0.00012 2.02863 A19 2.12637 0.00000 0.00107 -0.00033 0.00076 2.12713 A20 2.12806 -0.00017 -0.00038 -0.00026 -0.00063 2.12743 A21 2.02875 0.00017 -0.00072 0.00058 -0.00012 2.02863 A22 2.18470 -0.00044 -0.00218 0.00054 -0.00160 2.18309 A23 2.01158 0.00015 -0.00148 0.00090 -0.00055 2.01103 A24 2.08691 0.00029 0.00357 -0.00144 0.00216 2.08906 D1 1.23072 -0.00024 -0.03645 -0.01739 -0.05384 1.17688 D2 -2.94184 -0.00036 -0.03927 -0.01750 -0.05678 -2.99862 D3 -0.90314 -0.00017 -0.03797 -0.01718 -0.05513 -0.95827 D4 -2.94223 -0.00035 -0.03987 -0.01627 -0.05615 -2.99838 D5 -0.83160 -0.00047 -0.04269 -0.01637 -0.05910 -0.89069 D6 1.20710 -0.00028 -0.04139 -0.01605 -0.05745 1.14965 D7 -0.90394 -0.00015 -0.03705 -0.01764 -0.05467 -0.95861 D8 1.20669 -0.00027 -0.03987 -0.01775 -0.05761 1.14908 D9 -3.03780 -0.00008 -0.03857 -0.01743 -0.05597 -3.09377 D10 -2.12834 0.00004 -0.02165 -0.01844 -0.04009 -2.16843 D11 1.01361 0.00000 -0.02961 -0.00928 -0.03890 0.97471 D12 2.05176 0.00022 -0.02107 -0.01751 -0.03859 2.01317 D13 -1.08947 0.00019 -0.02904 -0.00835 -0.03741 -1.12688 D14 0.00269 -0.00012 -0.01974 -0.01859 -0.03831 -0.03562 D15 -3.13854 -0.00015 -0.02770 -0.00943 -0.03712 3.10752 D16 -2.07761 -0.00008 -0.01777 -0.01206 -0.02984 -2.10745 D17 1.05872 -0.00007 -0.01861 -0.00889 -0.02751 1.03121 D18 2.10306 0.00008 -0.01732 -0.01168 -0.02900 2.07405 D19 -1.04381 0.00009 -0.01815 -0.00851 -0.02667 -1.07048 D20 0.05253 -0.00023 -0.01537 -0.01237 -0.02773 0.02480 D21 -3.09434 -0.00022 -0.01621 -0.00920 -0.02540 -3.11973 D22 3.13440 0.00013 0.00294 0.00030 0.00324 3.13764 D23 -0.00342 0.00009 0.00174 0.00127 0.00301 -0.00041 D24 -0.00172 0.00012 0.00382 -0.00300 0.00082 -0.00090 D25 -3.13953 0.00009 0.00262 -0.00203 0.00059 -3.13895 D26 -3.14122 0.00002 -0.00299 0.00692 0.00395 -3.13727 D27 0.00000 0.00006 0.00532 -0.00260 0.00271 0.00271 D28 0.00268 0.00010 -0.00358 0.00706 0.00349 0.00617 D29 -3.13929 0.00013 0.00473 -0.00247 0.00225 -3.13703 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.175339 0.001800 NO RMS Displacement 0.048569 0.001200 NO Predicted change in Energy=-3.995996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086256 1.555461 -0.018673 2 6 0 0.785023 0.704830 0.934414 3 6 0 0.560727 1.067537 2.381306 4 6 0 1.490692 1.500089 3.205236 5 6 0 -0.469756 4.019891 0.239696 6 6 0 0.327012 3.006210 -0.021571 7 1 0 0.007229 1.154323 -1.025125 8 1 0 0.540005 -0.344009 0.786031 9 1 0 -0.451224 0.953725 2.731502 10 1 0 1.272387 1.747152 4.226663 11 1 0 -0.121112 5.034793 0.219168 12 1 0 1.360819 3.188382 -0.261645 13 1 0 -1.505918 3.878495 0.487332 14 1 0 2.510865 1.629049 2.892937 15 1 0 -1.130092 1.468896 0.266171 16 1 0 1.832829 0.829614 0.679798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546310 0.000000 3 C 2.533092 1.508430 0.000000 4 C 3.589349 2.507397 1.315598 0.000000 5 C 2.507437 3.612026 3.790090 4.357429 0.000000 6 C 1.508466 2.533778 3.096271 3.746310 1.315542 7 H 1.087473 2.155644 3.452197 4.496240 3.168402 8 H 2.155862 1.087251 2.130209 3.187014 4.512397 9 H 2.838794 2.195400 1.076864 2.072192 3.951053 10 H 4.461561 3.487529 2.091334 1.073317 4.908799 11 H 3.487625 4.481209 4.569340 4.899863 1.073312 12 H 2.195334 2.816048 3.481856 3.858298 2.072137 13 H 2.769109 3.939599 3.969842 4.692919 1.074685 14 H 3.902297 2.769210 2.092868 1.074669 4.651872 15 H 1.085460 2.167490 2.737473 3.937968 2.635208 16 H 2.167396 1.085494 2.137751 2.635230 3.958972 6 7 8 9 10 6 C 0.000000 7 H 2.130462 0.000000 8 H 3.452760 2.410215 0.000000 9 H 3.521045 3.789811 2.539982 0.000000 10 H 4.530612 5.434459 4.092344 2.415754 0.000000 11 H 2.091392 4.077105 5.448846 4.803740 5.367535 12 H 1.076837 2.559786 3.774804 4.151641 4.714856 13 H 2.092724 3.463849 4.701549 3.834444 5.122908 14 H 3.893602 4.673838 3.495181 3.042383 1.823897 15 H 2.137588 1.749257 2.519148 2.608471 4.640563 16 H 2.738060 2.518931 1.749305 3.072750 3.706241 11 12 13 14 15 11 H 0.000000 12 H 2.415892 0.000000 13 H 1.823903 3.042269 0.000000 14 H 5.067094 3.702096 5.194370 0.000000 15 H 3.706193 3.072435 2.448739 4.492451 0.000000 16 H 4.659785 2.583195 4.525478 2.448839 3.059195 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 -0.746769 -1.070349 0.163935 2 6 0 0.761349 -1.071479 -0.177610 3 6 0 1.487453 0.085318 0.462666 4 6 0 2.154531 1.013215 -0.189109 5 6 0 -2.185400 0.983013 0.199836 6 6 0 -1.468365 0.098609 -0.459208 7 1 0 -1.185435 -1.996885 -0.198970 8 1 0 1.196060 -2.004740 0.171910 9 1 0 1.431754 0.123970 1.537394 10 1 0 2.650444 1.817583 0.319882 11 1 0 -2.681417 1.794568 -0.297502 12 1 0 -1.367560 0.183275 -1.527968 13 1 0 -2.306208 0.934698 1.266616 14 1 0 2.231044 1.010510 -1.261047 15 1 0 -0.876948 -1.053494 1.241429 16 1 0 0.891473 -1.039447 -1.254801 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7100738 2.1950134 1.7880614 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7814300688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691603396 A.U. after 10 cycles Convg = 0.7763D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002029234 0.000995688 -0.001652821 2 6 0.001947836 -0.001840188 0.001418855 3 6 -0.000064405 0.000250600 -0.000047761 4 6 0.000224377 -0.000024365 0.000001341 5 6 -0.000301706 0.000043300 0.000001327 6 6 0.000094727 0.000012479 0.000161389 7 1 0.000501757 0.000178758 0.000251290 8 1 -0.000342365 0.000291853 0.000061786 9 1 -0.000062662 0.000191128 0.000014696 10 1 -0.000076937 -0.000131378 0.000012593 11 1 0.000122615 -0.000047342 -0.000006051 12 1 0.000038383 0.000088776 -0.000072326 13 1 0.000104398 -0.000102754 0.000042620 14 1 -0.000117429 0.000014653 -0.000119098 15 1 0.000279543 -0.000078638 0.000029660 16 1 -0.000318897 0.000157431 -0.000097499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029234 RMS 0.000615839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002037318 RMS 0.000280047 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 8 9 10 11 12 DE= -1.01D-04 DEPred=-4.00D-05 R= 2.53D+00 SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.5693D+00 6.1607D-01 Trust test= 2.53D+00 RLast= 2.05D-01 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00415 0.02150 0.02154 0.02157 Eigenvalues --- 0.02172 0.02225 0.02955 0.04269 0.05427 Eigenvalues --- 0.05463 0.06497 0.06673 0.09963 0.10205 Eigenvalues --- 0.13129 0.13472 0.15768 0.15893 0.16000 Eigenvalues --- 0.16006 0.16044 0.16117 0.21614 0.22018 Eigenvalues --- 0.22080 0.23010 0.33726 0.34172 0.37148 Eigenvalues --- 0.37215 0.37230 0.37230 0.37231 0.37236 Eigenvalues --- 0.37248 0.38298 0.43944 0.46422 0.46695 Eigenvalues --- 0.51428 0.71346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.12915106D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05571 -1.84707 0.55363 0.27360 -0.03586 Iteration 1 RMS(Cart)= 0.03602082 RMS(Int)= 0.00053928 Iteration 2 RMS(Cart)= 0.00076949 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92210 0.00204 0.00170 0.00230 0.00400 2.92610 R2 2.85059 0.00001 0.00392 -0.00180 0.00212 2.85271 R3 2.05503 -0.00026 -0.00074 0.00000 -0.00074 2.05429 R4 2.05122 -0.00025 -0.00130 0.00036 -0.00093 2.05029 R5 2.85052 -0.00005 0.00325 -0.00136 0.00189 2.85241 R6 2.05461 -0.00021 -0.00052 -0.00001 -0.00053 2.05407 R7 2.05129 -0.00027 -0.00117 0.00025 -0.00092 2.05036 R8 2.48612 -0.00009 -0.00076 0.00062 -0.00014 2.48598 R9 2.03498 0.00004 0.00003 -0.00008 -0.00005 2.03493 R10 2.02828 0.00000 -0.00003 0.00000 -0.00003 2.02824 R11 2.03083 -0.00008 -0.00019 0.00004 -0.00016 2.03067 R12 2.48601 -0.00003 -0.00087 0.00096 0.00008 2.48610 R13 2.02827 0.00000 -0.00005 -0.00002 -0.00007 2.02820 R14 2.03086 -0.00008 -0.00014 0.00005 -0.00009 2.03077 R15 2.03493 0.00007 -0.00032 0.00033 0.00001 2.03494 A1 1.95613 0.00005 -0.00137 0.00096 -0.00041 1.95572 A2 1.89556 -0.00014 -0.00205 -0.00001 -0.00206 1.89350 A3 1.91371 -0.00010 -0.00054 0.00032 -0.00022 1.91349 A4 1.90649 0.00002 -0.00044 -0.00048 -0.00091 1.90558 A5 1.91842 -0.00002 0.00030 -0.00036 -0.00005 1.91837 A6 1.87142 0.00019 0.00431 -0.00050 0.00381 1.87524 A7 1.95537 -0.00013 -0.00070 0.00016 -0.00053 1.95484 A8 1.89608 -0.00019 -0.00077 -0.00206 -0.00284 1.89323 A9 1.91355 -0.00004 -0.00051 0.00026 -0.00024 1.91331 A10 1.90642 0.00017 -0.00221 0.00219 -0.00002 1.90640 A11 1.91865 0.00003 0.00033 -0.00017 0.00018 1.91883 A12 1.87173 0.00016 0.00401 -0.00042 0.00360 1.87533 A13 2.18301 -0.00025 -0.00178 0.00007 -0.00171 2.18130 A14 2.01114 0.00018 -0.00025 0.00087 0.00062 2.01176 A15 2.08903 0.00007 0.00203 -0.00094 0.00109 2.09012 A16 2.12693 -0.00005 -0.00017 -0.00005 -0.00021 2.12672 A17 2.12762 -0.00011 -0.00076 0.00000 -0.00076 2.12685 A18 2.02863 0.00016 0.00093 0.00005 0.00098 2.02961 A19 2.12713 -0.00010 0.00052 -0.00087 -0.00035 2.12678 A20 2.12743 -0.00006 -0.00145 0.00085 -0.00060 2.12683 A21 2.02863 0.00016 0.00092 0.00003 0.00095 2.02957 A22 2.18309 -0.00024 -0.00245 0.00018 -0.00227 2.18082 A23 2.01103 0.00020 0.00021 0.00062 0.00083 2.01186 A24 2.08906 0.00004 0.00224 -0.00080 0.00144 2.09051 D1 1.17688 -0.00018 -0.03994 -0.00723 -0.04718 1.12970 D2 -2.99862 -0.00017 -0.04365 -0.00578 -0.04944 -3.04805 D3 -0.95827 -0.00010 -0.03956 -0.00731 -0.04688 -1.00515 D4 -2.99838 -0.00021 -0.04273 -0.00723 -0.04997 -3.04835 D5 -0.89069 -0.00021 -0.04645 -0.00577 -0.05222 -0.94292 D6 1.14965 -0.00014 -0.04235 -0.00731 -0.04966 1.09999 D7 -0.95861 -0.00012 -0.03903 -0.00766 -0.04669 -1.00530 D8 1.14908 -0.00011 -0.04275 -0.00620 -0.04895 1.10013 D9 -3.09377 -0.00004 -0.03866 -0.00774 -0.04639 -3.14015 D10 -2.16843 0.00004 -0.00920 -0.00380 -0.01300 -2.18143 D11 0.97471 0.00004 -0.00879 -0.00415 -0.01294 0.96177 D12 2.01317 0.00017 -0.00544 -0.00409 -0.00953 2.00364 D13 -1.12688 0.00018 -0.00503 -0.00443 -0.00947 -1.13635 D14 -0.03562 -0.00006 -0.01061 -0.00299 -0.01359 -0.04921 D15 3.10752 -0.00006 -0.01020 -0.00333 -0.01353 3.09399 D16 -2.10745 -0.00011 -0.01634 -0.00669 -0.02303 -2.13048 D17 1.03121 -0.00009 -0.01435 -0.00692 -0.02128 1.00993 D18 2.07405 0.00010 -0.01343 -0.00568 -0.01912 2.05493 D19 -1.07048 0.00011 -0.01144 -0.00591 -0.01736 -1.08784 D20 0.02480 -0.00022 -0.01722 -0.00636 -0.02358 0.00122 D21 -3.11973 -0.00021 -0.01523 -0.00659 -0.02182 -3.14155 D22 3.13764 0.00010 0.00330 0.00173 0.00503 -3.14052 D23 -0.00041 0.00007 0.00232 0.00202 0.00434 0.00392 D24 -0.00090 0.00009 0.00123 0.00197 0.00320 0.00230 D25 -3.13895 0.00005 0.00025 0.00225 0.00251 -3.13644 D26 -3.13727 -0.00002 0.00150 -0.00251 -0.00101 -3.13828 D27 0.00271 -0.00002 0.00107 -0.00214 -0.00107 0.00164 D28 0.00617 0.00006 0.00334 -0.00300 0.00034 0.00651 D29 -3.13703 0.00006 0.00291 -0.00264 0.00027 -3.13676 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.132161 0.001800 NO RMS Displacement 0.035980 0.001200 NO Predicted change in Energy=-2.879417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078663 1.555907 -0.027151 2 6 0 0.777648 0.699950 0.938091 3 6 0 0.564454 1.090214 2.380526 4 6 0 1.511157 1.491601 3.201044 5 6 0 -0.491149 4.014651 0.236583 6 6 0 0.324179 3.010567 -0.003882 7 1 0 0.045076 1.167093 -1.034751 8 1 0 0.505911 -0.344159 0.805811 9 1 0 -0.452187 1.023661 2.729226 10 1 0 1.302732 1.756551 4.220031 11 1 0 -0.151122 5.032640 0.237847 12 1 0 1.364472 3.202758 -0.204990 13 1 0 -1.534020 3.860976 0.445506 14 1 0 2.535650 1.574897 2.887654 15 1 0 -1.127633 1.458731 0.232410 16 1 0 1.826725 0.798399 0.679283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548426 0.000000 3 C 2.535228 1.509429 0.000000 4 C 3.599015 2.507131 1.315526 0.000000 5 C 2.507015 3.617900 3.776655 4.377561 0.000000 6 C 1.509589 2.536118 3.070975 3.740017 1.315586 7 H 1.087081 2.155687 3.455399 4.494069 3.164240 8 H 2.155412 1.086969 2.130863 3.180829 4.507479 9 H 2.832034 2.196690 1.076838 2.072752 3.893687 10 H 4.470690 3.487585 2.091133 1.073301 4.917812 11 H 3.487571 4.486107 4.543770 4.907410 1.073277 12 H 2.196904 2.813369 3.433332 3.814531 2.073038 13 H 2.766734 3.946965 3.978068 4.741312 1.074637 14 H 3.915493 2.767110 2.092297 1.074587 4.705538 15 H 1.084966 2.168831 2.759233 3.972037 2.633980 16 H 2.168726 1.085006 2.138390 2.634272 3.989085 6 7 8 9 10 6 C 0.000000 7 H 2.130490 0.000000 8 H 3.455837 2.425679 0.000000 9 H 3.467046 3.799390 2.547235 0.000000 10 H 4.513486 5.435245 4.087151 2.416479 0.000000 11 H 2.091202 4.074366 5.446489 4.729643 5.357634 12 H 1.076844 2.563834 3.786749 4.081462 4.655764 13 H 2.092379 3.455679 4.687675 3.799486 5.169411 14 H 3.913148 4.664174 3.483774 3.042389 1.824366 15 H 2.138173 1.750999 2.499533 2.622899 4.679369 16 H 2.760081 2.499624 1.750999 3.073508 3.705337 11 12 13 14 15 11 H 0.000000 12 H 2.416940 0.000000 13 H 1.824370 3.042639 0.000000 14 H 5.118223 3.685924 5.268060 0.000000 15 H 3.704920 3.073034 2.445678 4.525865 0.000000 16 H 4.694203 2.603183 4.552872 2.445900 3.060060 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 -0.752882 -1.074527 0.147847 2 6 0 0.764616 -1.075901 -0.160083 3 6 0 1.470480 0.100478 0.469412 4 6 0 2.167587 1.001739 -0.188143 5 6 0 -2.192926 0.977053 0.197028 6 6 0 -1.454674 0.112932 -0.465577 7 1 0 -1.185945 -1.989383 -0.248686 8 1 0 1.193198 -1.997977 0.224097 9 1 0 1.373284 0.176078 1.539186 10 1 0 2.650851 1.819400 0.311717 11 1 0 -2.672744 1.803780 -0.291048 12 1 0 -1.319373 0.228684 -1.527598 13 1 0 -2.346717 0.896043 1.257514 14 1 0 2.282692 0.961686 -1.255796 15 1 0 -0.906973 -1.080622 1.221798 16 1 0 0.918518 -1.068335 -1.234092 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7270424 2.1927225 1.7868754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7733407778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691653326 A.U. after 11 cycles Convg = 0.1867D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421666 0.001241926 -0.000835676 2 6 0.000468275 -0.000555438 0.001348840 3 6 -0.000035840 -0.000165658 -0.000658101 4 6 0.000103256 -0.000045511 0.000106583 5 6 -0.000005024 0.000052207 0.000032862 6 6 -0.000184275 -0.000621451 0.000100785 7 1 0.000061506 -0.000111219 0.000070789 8 1 0.000035245 0.000042549 -0.000042525 9 1 0.000017271 0.000086800 0.000050605 10 1 -0.000025185 0.000036320 -0.000019505 11 1 0.000023668 0.000007553 -0.000055308 12 1 -0.000052431 0.000110291 -0.000031075 13 1 0.000051008 -0.000007725 0.000040303 14 1 0.000001326 -0.000049574 0.000004370 15 1 0.000024712 -0.000094474 -0.000015125 16 1 -0.000061847 0.000073404 -0.000097822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348840 RMS 0.000346993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001028564 RMS 0.000162146 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 9 10 11 12 13 DE= -4.99D-05 DEPred=-2.88D-05 R= 1.73D+00 SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.5693D+00 4.7433D-01 Trust test= 1.73D+00 RLast= 1.58D-01 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00333 0.02148 0.02151 0.02155 Eigenvalues --- 0.02186 0.02280 0.02967 0.04251 0.05369 Eigenvalues --- 0.05474 0.06027 0.06666 0.09863 0.09966 Eigenvalues --- 0.13120 0.13458 0.15736 0.15949 0.16000 Eigenvalues --- 0.16006 0.16049 0.16128 0.21297 0.22038 Eigenvalues --- 0.22130 0.22689 0.33723 0.34179 0.36227 Eigenvalues --- 0.37201 0.37230 0.37231 0.37231 0.37237 Eigenvalues --- 0.37241 0.37415 0.40352 0.46420 0.46728 Eigenvalues --- 0.49584 0.71792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.15850771D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28080 -0.33518 -0.16934 0.22718 -0.00346 Iteration 1 RMS(Cart)= 0.00750033 RMS(Int)= 0.00002891 Iteration 2 RMS(Cart)= 0.00004115 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92610 0.00103 0.00244 0.00081 0.00324 2.92935 R2 2.85271 -0.00049 0.00035 -0.00112 -0.00078 2.85193 R3 2.05429 -0.00002 -0.00036 0.00019 -0.00018 2.05411 R4 2.05029 -0.00002 -0.00035 0.00014 -0.00020 2.05008 R5 2.85241 -0.00054 0.00017 -0.00109 -0.00092 2.85149 R6 2.05407 -0.00004 -0.00025 0.00003 -0.00022 2.05385 R7 2.05036 -0.00003 -0.00036 0.00013 -0.00024 2.05013 R8 2.48598 0.00010 0.00006 0.00005 0.00012 2.48610 R9 2.03493 -0.00001 -0.00002 0.00000 -0.00002 2.03491 R10 2.02824 0.00000 0.00000 -0.00003 -0.00003 2.02822 R11 2.03067 0.00000 -0.00008 0.00006 -0.00002 2.03065 R12 2.48610 0.00000 0.00011 -0.00020 -0.00009 2.48601 R13 2.02820 0.00001 0.00000 0.00004 0.00003 2.02823 R14 2.03077 -0.00004 -0.00010 -0.00002 -0.00011 2.03066 R15 2.03494 -0.00003 -0.00002 -0.00006 -0.00007 2.03487 A1 1.95572 0.00009 -0.00009 0.00019 0.00009 1.95582 A2 1.89350 -0.00011 -0.00089 -0.00033 -0.00122 1.89228 A3 1.91349 -0.00009 -0.00042 -0.00058 -0.00100 1.91249 A4 1.90558 0.00007 0.00009 0.00077 0.00086 1.90644 A5 1.91837 0.00002 0.00010 0.00050 0.00059 1.91897 A6 1.87524 0.00002 0.00126 -0.00058 0.00068 1.87592 A7 1.95484 0.00006 -0.00032 0.00052 0.00020 1.95504 A8 1.89323 -0.00007 -0.00107 -0.00007 -0.00114 1.89210 A9 1.91331 -0.00007 -0.00035 -0.00048 -0.00082 1.91249 A10 1.90640 0.00004 0.00041 0.00003 0.00043 1.90683 A11 1.91883 0.00002 0.00013 0.00044 0.00058 1.91941 A12 1.87533 0.00002 0.00125 -0.00049 0.00076 1.87609 A13 2.18130 -0.00003 -0.00047 0.00000 -0.00046 2.18084 A14 2.01176 0.00009 0.00029 0.00041 0.00070 2.01246 A15 2.09012 -0.00006 0.00017 -0.00041 -0.00024 2.08988 A16 2.12672 -0.00002 -0.00008 -0.00008 -0.00016 2.12656 A17 2.12685 0.00000 -0.00029 0.00017 -0.00011 2.12674 A18 2.02961 0.00002 0.00037 -0.00010 0.00028 2.02988 A19 2.12678 -0.00004 -0.00021 -0.00003 -0.00025 2.12653 A20 2.12683 0.00001 -0.00015 0.00007 -0.00008 2.12675 A21 2.02957 0.00003 0.00036 -0.00004 0.00032 2.02990 A22 2.18082 0.00009 -0.00049 0.00042 -0.00007 2.18075 A23 2.01186 0.00007 0.00042 0.00026 0.00068 2.01254 A24 2.09051 -0.00016 0.00007 -0.00068 -0.00062 2.08989 D1 1.12970 -0.00004 -0.00698 -0.00295 -0.00993 1.11977 D2 -3.04805 0.00000 -0.00739 -0.00264 -0.01002 -3.05808 D3 -1.00515 -0.00006 -0.00669 -0.00353 -0.01022 -1.01537 D4 -3.04835 0.00003 -0.00752 -0.00210 -0.00961 -3.05796 D5 -0.94292 0.00007 -0.00793 -0.00178 -0.00971 -0.95262 D6 1.09999 0.00001 -0.00723 -0.00268 -0.00990 1.09008 D7 -1.00530 -0.00006 -0.00674 -0.00330 -0.01004 -1.01535 D8 1.10013 -0.00002 -0.00715 -0.00299 -0.01014 1.08999 D9 -3.14015 -0.00008 -0.00645 -0.00388 -0.01033 3.13270 D10 -2.18143 0.00003 0.00554 0.00004 0.00558 -2.17585 D11 0.96177 0.00006 0.00579 -0.00008 0.00571 0.96748 D12 2.00364 0.00007 0.00665 -0.00018 0.00647 2.01011 D13 -1.13635 0.00009 0.00690 -0.00030 0.00660 -1.12975 D14 -0.04921 -0.00001 0.00501 -0.00022 0.00479 -0.04442 D15 3.09399 0.00001 0.00526 -0.00035 0.00492 3.09891 D16 -2.13048 -0.00006 -0.00160 -0.00420 -0.00580 -2.13628 D17 1.00993 -0.00006 -0.00127 -0.00449 -0.00576 1.00417 D18 2.05493 -0.00004 -0.00033 -0.00447 -0.00480 2.05014 D19 -1.08784 -0.00004 0.00000 -0.00475 -0.00476 -1.09260 D20 0.00122 -0.00010 -0.00217 -0.00414 -0.00631 -0.00509 D21 -3.14155 -0.00010 -0.00184 -0.00443 -0.00627 3.13536 D22 -3.14052 -0.00004 0.00131 -0.00294 -0.00163 3.14103 D23 0.00392 -0.00004 0.00145 -0.00353 -0.00208 0.00184 D24 0.00230 -0.00004 0.00097 -0.00264 -0.00167 0.00063 D25 -3.13644 -0.00004 0.00111 -0.00323 -0.00212 -3.13856 D26 -3.13828 0.00005 -0.00017 0.00211 0.00195 -3.13633 D27 0.00164 0.00003 -0.00043 0.00224 0.00182 0.00346 D28 0.00651 0.00005 0.00003 0.00208 0.00211 0.00862 D29 -3.13676 0.00003 -0.00023 0.00221 0.00198 -3.13477 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.031917 0.001800 NO RMS Displacement 0.007502 0.001200 NO Predicted change in Energy=-4.655042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076387 1.555941 -0.030925 2 6 0 0.776616 0.699301 0.939382 3 6 0 0.564401 1.095895 2.379723 4 6 0 1.513778 1.490455 3.200559 5 6 0 -0.494484 4.012536 0.239605 6 6 0 0.323211 3.010991 -0.003150 7 1 0 0.054872 1.167763 -1.037718 8 1 0 0.499697 -0.343726 0.810321 9 1 0 -0.453311 1.040551 2.727223 10 1 0 1.305988 1.762006 4.217921 11 1 0 -0.156814 5.031326 0.242295 12 1 0 1.363057 3.206714 -0.202950 13 1 0 -1.536706 3.855752 0.449152 14 1 0 2.539784 1.560782 2.888992 15 1 0 -1.126381 1.455559 0.222751 16 1 0 1.825909 0.792590 0.680059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550143 0.000000 3 C 2.536429 1.508941 0.000000 4 C 3.602139 2.506443 1.315587 0.000000 5 C 2.506562 3.617031 3.769368 4.377357 0.000000 6 C 1.509178 2.537292 3.066569 3.740752 1.315541 7 H 1.086988 2.156223 3.455964 4.493944 3.166398 8 H 2.155993 1.086851 2.130661 3.178965 4.504568 9 H 2.831092 2.196713 1.076827 2.072655 3.875905 10 H 4.472820 3.486889 2.091083 1.073286 4.912595 11 H 3.487035 4.485941 4.536118 4.907134 1.073294 12 H 2.196962 2.817084 3.429812 3.814726 2.072598 13 H 2.766249 3.943979 3.969706 4.740287 1.074578 14 H 3.920497 2.766206 2.092276 1.074574 4.715627 15 H 1.084858 2.169535 2.764168 3.979824 2.633954 16 H 2.169547 1.084881 2.138283 2.633887 3.993279 6 7 8 9 10 6 C 0.000000 7 H 2.130687 0.000000 8 H 3.456444 2.428522 0.000000 9 H 3.455511 3.801213 2.549306 0.000000 10 H 4.510350 5.435086 4.086068 2.416156 0.000000 11 H 2.091033 4.075581 5.444708 4.710527 5.351060 12 H 1.076805 2.562325 3.791799 4.071532 4.651295 13 H 2.092245 3.459651 4.681132 3.780041 5.164136 14 H 3.921835 4.663508 3.479940 3.042274 1.824499 15 H 2.138158 1.751276 2.495354 2.626335 4.687399 16 H 2.765172 2.495614 1.751292 3.073632 3.704936 11 12 13 14 15 11 H 0.000000 12 H 2.416083 0.000000 13 H 1.824518 3.042222 0.000000 14 H 5.130431 3.695117 5.276124 0.000000 15 H 3.704936 3.073284 2.445517 4.534389 0.000000 16 H 4.699969 2.611883 4.554498 2.445224 3.060176 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 -0.755630 -1.075886 0.145675 2 6 0 0.765055 -1.076849 -0.155093 3 6 0 1.466053 0.104083 0.470131 4 6 0 2.170173 0.998413 -0.189534 5 6 0 -2.190118 0.978998 0.196139 6 6 0 -1.453831 0.113603 -0.466901 7 1 0 -1.185812 -1.989637 -0.256253 8 1 0 1.191990 -1.996027 0.237440 9 1 0 1.359396 0.190052 1.538208 10 1 0 2.648513 1.820996 0.306945 11 1 0 -2.668910 1.806349 -0.291927 12 1 0 -1.318228 0.230452 -1.528723 13 1 0 -2.342990 0.898442 1.256732 14 1 0 2.296425 0.947025 -1.255427 15 1 0 -0.913938 -1.085728 1.218875 16 1 0 0.923343 -1.076100 -1.228365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7246961 2.1943276 1.7874818 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7797772771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691660407 A.U. after 9 cycles Convg = 0.6906D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029226 0.000637065 -0.000132987 2 6 0.000012064 -0.000174174 0.000664287 3 6 0.000023492 -0.000062464 -0.000432477 4 6 0.000022362 -0.000099685 0.000098070 5 6 -0.000014885 0.000102289 0.000052332 6 6 -0.000090696 -0.000513309 -0.000011446 7 1 -0.000013405 -0.000068172 0.000021809 8 1 0.000088455 -0.000050877 -0.000084736 9 1 -0.000000568 0.000134748 -0.000010700 10 1 0.000014124 -0.000035558 0.000015529 11 1 0.000003563 -0.000003671 0.000051296 12 1 -0.000023664 0.000038141 -0.000093933 13 1 -0.000019473 0.000023239 -0.000057705 14 1 -0.000000771 0.000060871 -0.000006685 15 1 -0.000046256 -0.000034065 -0.000029134 16 1 0.000016431 0.000045622 -0.000043518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664287 RMS 0.000174745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000380165 RMS 0.000082672 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 9 10 11 12 13 14 DE= -7.08D-06 DEPred=-4.66D-06 R= 1.52D+00 SS= 1.41D+00 RLast= 3.66D-02 DXNew= 1.5693D+00 1.0972D-01 Trust test= 1.52D+00 RLast= 3.66D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00300 0.01801 0.02151 0.02155 Eigenvalues --- 0.02226 0.02682 0.02980 0.04259 0.05385 Eigenvalues --- 0.05497 0.06311 0.06671 0.09202 0.09979 Eigenvalues --- 0.13128 0.13447 0.15632 0.15937 0.16001 Eigenvalues --- 0.16006 0.16045 0.16117 0.21349 0.22051 Eigenvalues --- 0.22215 0.22918 0.31585 0.33742 0.34201 Eigenvalues --- 0.37190 0.37224 0.37230 0.37231 0.37235 Eigenvalues --- 0.37259 0.37280 0.38460 0.44373 0.46476 Eigenvalues --- 0.46908 0.71955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.12510232D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12601 0.14505 -0.54286 0.41017 -0.13836 Iteration 1 RMS(Cart)= 0.00342885 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000946 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92935 0.00032 0.00242 -0.00028 0.00214 2.93149 R2 2.85193 -0.00038 -0.00053 -0.00069 -0.00123 2.85071 R3 2.05411 0.00000 -0.00022 0.00014 -0.00008 2.05403 R4 2.05008 0.00004 -0.00014 0.00015 0.00001 2.05010 R5 2.85149 -0.00033 -0.00044 -0.00071 -0.00114 2.85034 R6 2.05385 0.00004 -0.00020 0.00019 -0.00001 2.05384 R7 2.05013 0.00003 -0.00017 0.00014 -0.00003 2.05010 R8 2.48610 0.00007 0.00007 0.00006 0.00013 2.48623 R9 2.03491 -0.00001 0.00000 -0.00002 -0.00002 2.03489 R10 2.02822 0.00000 -0.00001 0.00000 -0.00001 2.02821 R11 2.03065 0.00001 -0.00004 0.00004 0.00000 2.03065 R12 2.48601 0.00012 0.00014 0.00003 0.00017 2.48618 R13 2.02823 0.00000 -0.00001 0.00002 0.00001 2.02824 R14 2.03066 0.00000 -0.00004 0.00001 -0.00003 2.03062 R15 2.03487 0.00000 0.00009 -0.00008 0.00000 2.03487 A1 1.95582 0.00007 -0.00016 0.00048 0.00032 1.95614 A2 1.89228 -0.00005 -0.00041 -0.00050 -0.00091 1.89137 A3 1.91249 -0.00003 -0.00039 -0.00021 -0.00060 1.91190 A4 1.90644 0.00002 0.00018 0.00045 0.00064 1.90708 A5 1.91897 0.00000 0.00007 0.00044 0.00050 1.91947 A6 1.87592 -0.00001 0.00075 -0.00073 0.00002 1.87594 A7 1.95504 -0.00001 -0.00032 0.00034 0.00002 1.95506 A8 1.89210 -0.00004 -0.00089 0.00013 -0.00076 1.89134 A9 1.91249 -0.00001 -0.00035 -0.00022 -0.00058 1.91191 A10 1.90683 0.00006 0.00075 0.00013 0.00088 1.90771 A11 1.91941 0.00001 0.00013 0.00026 0.00038 1.91979 A12 1.87609 -0.00002 0.00072 -0.00068 0.00004 1.87613 A13 2.18084 0.00006 -0.00028 0.00032 0.00004 2.18088 A14 2.01246 0.00000 0.00043 -0.00002 0.00040 2.01287 A15 2.08988 -0.00006 -0.00015 -0.00030 -0.00044 2.08944 A16 2.12656 0.00000 -0.00009 0.00003 -0.00006 2.12650 A17 2.12674 0.00001 -0.00017 0.00017 0.00000 2.12674 A18 2.02988 -0.00001 0.00027 -0.00020 0.00006 2.02995 A19 2.12653 0.00000 -0.00029 0.00015 -0.00014 2.12639 A20 2.12675 0.00002 0.00002 0.00006 0.00007 2.12683 A21 2.02990 -0.00002 0.00027 -0.00021 0.00006 2.02996 A22 2.18075 0.00008 -0.00022 0.00050 0.00028 2.18103 A23 2.01254 -0.00001 0.00036 -0.00004 0.00032 2.01286 A24 2.08989 -0.00007 -0.00014 -0.00046 -0.00060 2.08929 D1 1.11977 0.00000 -0.00152 -0.00165 -0.00317 1.11660 D2 -3.05808 0.00004 -0.00138 -0.00119 -0.00257 -3.06065 D3 -1.01537 -0.00001 -0.00122 -0.00205 -0.00327 -1.01864 D4 -3.05796 0.00002 -0.00167 -0.00112 -0.00279 -3.06075 D5 -0.95262 0.00007 -0.00152 -0.00066 -0.00218 -0.95480 D6 1.09008 0.00002 -0.00137 -0.00152 -0.00288 1.08720 D7 -1.01535 -0.00003 -0.00122 -0.00239 -0.00361 -1.01896 D8 1.08999 0.00001 -0.00108 -0.00192 -0.00300 1.08699 D9 3.13270 -0.00004 -0.00092 -0.00279 -0.00371 3.12899 D10 -2.17585 0.00001 0.00365 -0.00014 0.00351 -2.17234 D11 0.96748 0.00002 0.00319 0.00048 0.00368 0.97115 D12 2.01011 0.00002 0.00414 -0.00013 0.00402 2.01413 D13 -1.12975 0.00003 0.00369 0.00050 0.00418 -1.12556 D14 -0.04442 0.00002 0.00309 0.00023 0.00332 -0.04110 D15 3.09891 0.00003 0.00263 0.00085 0.00349 3.10239 D16 -2.13628 -0.00006 -0.00091 -0.00412 -0.00503 -2.14131 D17 1.00417 -0.00005 -0.00103 -0.00366 -0.00469 0.99947 D18 2.05014 -0.00005 -0.00010 -0.00459 -0.00468 2.04545 D19 -1.09260 -0.00004 -0.00022 -0.00413 -0.00435 -1.09694 D20 -0.00509 -0.00007 -0.00149 -0.00399 -0.00548 -0.01057 D21 3.13536 -0.00006 -0.00161 -0.00353 -0.00515 3.13022 D22 3.14103 0.00004 0.00024 0.00125 0.00149 -3.14066 D23 0.00184 0.00006 -0.00013 0.00208 0.00195 0.00379 D24 0.00063 0.00003 0.00036 0.00078 0.00114 0.00177 D25 -3.13856 0.00005 0.00000 0.00160 0.00160 -3.13696 D26 -3.13633 -0.00004 -0.00127 -0.00013 -0.00141 -3.13773 D27 0.00346 -0.00005 -0.00080 -0.00078 -0.00158 0.00188 D28 0.00862 -0.00005 -0.00066 -0.00082 -0.00148 0.00715 D29 -3.13477 -0.00006 -0.00019 -0.00147 -0.00165 -3.13643 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.017404 0.001800 NO RMS Displacement 0.003429 0.001200 NO Predicted change in Energy=-2.358314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075646 1.556186 -0.032382 2 6 0 0.776697 0.699647 0.940403 3 6 0 0.564619 1.098847 2.379409 4 6 0 1.515027 1.488630 3.201445 5 6 0 -0.496091 4.011798 0.240396 6 6 0 0.322176 3.011041 -0.004161 7 1 0 0.058300 1.167173 -1.038453 8 1 0 0.498501 -0.343126 0.812083 9 1 0 -0.453780 1.049761 2.725808 10 1 0 1.307314 1.761172 4.218554 11 1 0 -0.158891 5.030741 0.244481 12 1 0 1.361433 3.208429 -0.205387 13 1 0 -1.538155 3.854161 0.449995 14 1 0 2.541684 1.554215 2.890996 15 1 0 -1.125959 1.454189 0.219350 16 1 0 1.826000 0.791571 0.680703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551275 0.000000 3 C 2.536894 1.508336 0.000000 4 C 3.604502 2.505980 1.315655 0.000000 5 C 2.506235 3.616675 3.766400 4.379358 0.000000 6 C 1.508530 2.537978 3.065399 3.743867 1.315630 7 H 1.086946 2.156512 3.455837 4.494677 3.167759 8 H 2.156420 1.086846 2.130767 3.177689 4.503487 9 H 2.829675 2.196434 1.076818 2.072447 3.866876 10 H 4.474936 3.486354 2.091106 1.073282 4.913586 11 H 3.486563 4.485310 4.532238 4.908379 1.073297 12 H 2.196596 2.819350 3.430222 3.819398 2.072322 13 H 2.766281 3.943348 3.966869 4.742165 1.074560 14 H 3.923844 2.765914 2.092336 1.074572 4.721596 15 H 1.084864 2.170103 2.765895 3.983576 2.634111 16 H 2.170111 1.084865 2.138014 2.633769 3.994476 6 7 8 9 10 6 C 0.000000 7 H 2.130549 0.000000 8 H 3.456556 2.428840 0.000000 9 H 3.449849 3.800746 2.551336 0.000000 10 H 4.512649 5.435899 4.084886 2.415750 0.000000 11 H 2.091038 4.076794 5.443600 4.700229 5.350991 12 H 1.076806 2.561031 3.793869 4.067770 4.654969 13 H 2.092352 3.461798 4.679347 3.770922 5.165205 14 H 3.928167 4.664501 3.477985 3.042132 1.824531 15 H 2.137952 1.751261 2.494101 2.626350 4.691342 16 H 2.767051 2.494261 1.751300 3.073518 3.704801 11 12 13 14 15 11 H 0.000000 12 H 2.415489 0.000000 13 H 1.824541 3.042056 0.000000 14 H 5.136475 3.703647 5.281413 0.000000 15 H 3.705075 3.073252 2.446011 4.538645 0.000000 16 H 4.701132 2.615756 4.555240 2.445246 3.060387 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 -0.757237 -1.075909 0.145462 2 6 0 0.765073 -1.076739 -0.152915 3 6 0 1.464018 0.105828 0.470052 4 6 0 2.173225 0.995859 -0.190115 5 6 0 -2.189114 0.980413 0.195291 6 6 0 -1.454517 0.113163 -0.467376 7 1 0 -1.185746 -1.989923 -0.257539 8 1 0 1.191047 -1.995100 0.242551 9 1 0 1.351983 0.197518 1.537094 10 1 0 2.651060 1.819442 0.305180 11 1 0 -2.666341 1.808341 -0.293334 12 1 0 -1.320405 0.228819 -1.529519 13 1 0 -2.342089 0.900812 1.255924 14 1 0 2.303969 0.939932 -1.255237 15 1 0 -0.916747 -1.086640 1.218482 16 1 0 0.924577 -1.078891 -1.225988 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7273103 2.1934119 1.7869600 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7724719099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691663162 A.U. after 9 cycles Convg = 0.4318D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147385 0.000021279 0.000115646 2 6 -0.000191542 0.000179587 0.000010440 3 6 0.000041467 -0.000023920 -0.000077295 4 6 -0.000026403 -0.000068587 0.000032316 5 6 0.000033052 0.000016579 0.000033815 6 6 -0.000024101 -0.000140574 -0.000022022 7 1 -0.000035436 -0.000037556 -0.000018746 8 1 0.000079589 -0.000049993 -0.000020349 9 1 -0.000009390 0.000057063 -0.000022588 10 1 0.000011581 0.000010518 0.000001847 11 1 -0.000017349 -0.000003144 -0.000001629 12 1 0.000007918 -0.000009181 -0.000018473 13 1 -0.000021933 0.000014075 0.000002206 14 1 0.000013584 -0.000005541 0.000015628 15 1 -0.000043499 0.000003107 -0.000021143 16 1 0.000035078 0.000036289 -0.000009654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191542 RMS 0.000058799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000143743 RMS 0.000034079 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 9 10 11 12 13 14 15 DE= -2.76D-06 DEPred=-2.36D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.5693D+00 5.5535D-02 Trust test= 1.17D+00 RLast= 1.85D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00300 0.01127 0.02151 0.02157 Eigenvalues --- 0.02225 0.02909 0.03109 0.04268 0.05438 Eigenvalues --- 0.05518 0.06311 0.06676 0.09601 0.09989 Eigenvalues --- 0.13133 0.13471 0.15729 0.15887 0.16000 Eigenvalues --- 0.16006 0.16052 0.16108 0.21559 0.22051 Eigenvalues --- 0.22435 0.22851 0.33719 0.34201 0.36815 Eigenvalues --- 0.37198 0.37224 0.37230 0.37232 0.37240 Eigenvalues --- 0.37264 0.37870 0.37959 0.42484 0.46496 Eigenvalues --- 0.47073 0.71980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.66893413D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51243 -0.32489 -0.35903 0.25330 -0.08181 Iteration 1 RMS(Cart)= 0.00287252 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93149 -0.00014 0.00054 -0.00011 0.00044 2.93192 R2 2.85071 -0.00012 -0.00083 -0.00011 -0.00094 2.84977 R3 2.05403 0.00003 0.00008 -0.00001 0.00007 2.05410 R4 2.05010 0.00004 0.00011 0.00003 0.00014 2.05024 R5 2.85034 -0.00006 -0.00080 0.00007 -0.00073 2.84961 R6 2.05384 0.00003 0.00007 0.00002 0.00009 2.05394 R7 2.05010 0.00004 0.00009 0.00004 0.00013 2.05023 R8 2.48623 0.00001 0.00007 -0.00002 0.00005 2.48628 R9 2.03489 0.00000 -0.00001 0.00002 0.00001 2.03490 R10 2.02821 0.00000 -0.00001 0.00001 0.00000 2.02821 R11 2.03065 0.00001 0.00003 0.00000 0.00002 2.03067 R12 2.48618 0.00003 0.00001 0.00010 0.00010 2.48629 R13 2.02824 -0.00001 0.00002 -0.00004 -0.00003 2.02821 R14 2.03062 0.00002 -0.00001 0.00005 0.00005 2.03067 R15 2.03487 0.00001 -0.00004 0.00009 0.00006 2.03492 A1 1.95614 -0.00005 0.00027 -0.00035 -0.00008 1.95606 A2 1.89137 0.00002 -0.00037 0.00013 -0.00024 1.89113 A3 1.91190 0.00002 -0.00034 0.00022 -0.00012 1.91178 A4 1.90708 0.00002 0.00050 -0.00005 0.00045 1.90752 A5 1.91947 0.00002 0.00036 0.00001 0.00037 1.91984 A6 1.87594 -0.00003 -0.00045 0.00005 -0.00040 1.87554 A7 1.95506 0.00003 0.00023 0.00007 0.00029 1.95535 A8 1.89134 -0.00001 -0.00008 -0.00031 -0.00038 1.89096 A9 1.91191 0.00000 -0.00031 0.00019 -0.00012 1.91178 A10 1.90771 -0.00001 0.00028 0.00008 0.00036 1.90807 A11 1.91979 -0.00001 0.00026 -0.00007 0.00019 1.91998 A12 1.87613 -0.00001 -0.00041 0.00003 -0.00037 1.87576 A13 2.18088 0.00006 0.00016 0.00017 0.00033 2.18121 A14 2.01287 -0.00003 0.00017 -0.00015 0.00001 2.01288 A15 2.08944 -0.00002 -0.00033 -0.00002 -0.00035 2.08909 A16 2.12650 0.00001 -0.00002 0.00003 0.00001 2.12651 A17 2.12674 0.00001 0.00011 -0.00002 0.00009 2.12683 A18 2.02995 -0.00002 -0.00009 -0.00001 -0.00011 2.02984 A19 2.12639 0.00001 0.00001 -0.00003 -0.00003 2.12637 A20 2.12683 0.00001 0.00008 0.00006 0.00014 2.12697 A21 2.02996 -0.00002 -0.00008 -0.00003 -0.00011 2.02985 A22 2.18103 0.00003 0.00039 -0.00010 0.00029 2.18132 A23 2.01286 -0.00003 0.00010 -0.00009 0.00001 2.01288 A24 2.08929 0.00000 -0.00049 0.00019 -0.00030 2.08899 D1 1.11660 0.00002 0.00020 0.00025 0.00045 1.11704 D2 -3.06065 0.00003 0.00064 0.00019 0.00082 -3.05982 D3 -1.01864 0.00001 -0.00006 0.00016 0.00009 -1.01855 D4 -3.06075 0.00002 0.00074 0.00005 0.00079 -3.05995 D5 -0.95480 0.00003 0.00118 -0.00001 0.00117 -0.95363 D6 1.08720 0.00001 0.00048 -0.00004 0.00044 1.08764 D7 -1.01896 0.00001 -0.00020 0.00031 0.00011 -1.01884 D8 1.08699 0.00002 0.00024 0.00025 0.00049 1.08748 D9 3.12899 0.00000 -0.00046 0.00022 -0.00024 3.12875 D10 -2.17234 0.00002 0.00179 0.00041 0.00221 -2.17013 D11 0.97115 0.00001 0.00199 0.00007 0.00206 0.97321 D12 2.01413 0.00001 0.00175 0.00051 0.00226 2.01639 D13 -1.12556 0.00001 0.00195 0.00016 0.00211 -1.12345 D14 -0.04110 0.00002 0.00180 0.00047 0.00226 -0.03884 D15 3.10239 0.00002 0.00199 0.00012 0.00211 3.10451 D16 -2.14131 -0.00006 -0.00216 -0.00330 -0.00546 -2.14677 D17 0.99947 -0.00005 -0.00209 -0.00292 -0.00501 0.99446 D18 2.04545 -0.00006 -0.00239 -0.00302 -0.00541 2.04005 D19 -1.09694 -0.00006 -0.00232 -0.00264 -0.00496 -1.10191 D20 -0.01057 -0.00004 -0.00222 -0.00306 -0.00528 -0.01585 D21 3.13022 -0.00003 -0.00215 -0.00269 -0.00484 3.12538 D22 -3.14066 0.00000 -0.00014 0.00048 0.00034 -3.14033 D23 0.00379 -0.00001 0.00011 -0.00002 0.00009 0.00388 D24 0.00177 -0.00001 -0.00021 0.00008 -0.00013 0.00164 D25 -3.13696 -0.00001 0.00004 -0.00041 -0.00037 -3.13733 D26 -3.13773 0.00000 0.00014 -0.00013 0.00001 -3.13772 D27 0.00188 0.00001 -0.00006 0.00023 0.00017 0.00204 D28 0.00715 -0.00001 -0.00013 -0.00006 -0.00019 0.00695 D29 -3.13643 0.00000 -0.00034 0.00030 -0.00004 -3.13646 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.012180 0.001800 NO RMS Displacement 0.002872 0.001200 NO Predicted change in Energy=-8.203084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075655 1.556381 -0.032860 2 6 0 0.777424 0.701183 0.940828 3 6 0 0.564999 1.100732 2.379283 4 6 0 1.515578 1.486253 3.203170 5 6 0 -0.497009 4.011603 0.240087 6 6 0 0.321135 3.011027 -0.005913 7 1 0 0.058411 1.166121 -1.038472 8 1 0 0.500239 -0.341919 0.812578 9 1 0 -0.454047 1.055481 2.724312 10 1 0 1.307249 1.759006 4.220099 11 1 0 -0.160162 5.030653 0.243076 12 1 0 1.359884 3.209049 -0.209290 13 1 0 -1.538636 3.853804 0.451847 14 1 0 2.543077 1.547770 2.894639 15 1 0 -1.125956 1.453550 0.218901 16 1 0 1.826699 0.793742 0.680952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551507 0.000000 3 C 2.537023 1.507951 0.000000 4 C 3.606775 2.505873 1.315682 0.000000 5 C 2.506024 3.615812 3.765261 4.382666 0.000000 6 C 1.508033 2.537695 3.065593 3.748312 1.315686 7 H 1.086983 2.156566 3.455713 4.496371 3.168591 8 H 2.156377 1.086896 2.130728 3.176171 4.502822 9 H 2.827733 2.196101 1.076822 2.072267 3.861590 10 H 4.476733 3.486161 2.091140 1.073284 4.916303 11 H 3.486238 4.484444 4.531393 4.912538 1.073283 12 H 2.196181 2.819826 3.431844 3.825853 2.072217 13 H 2.766479 3.942367 3.964807 4.743764 1.074584 14 H 3.927860 2.766155 2.092422 1.074584 4.728556 15 H 1.084938 2.170274 2.766054 3.985553 2.634323 16 H 2.170275 1.084933 2.137863 2.634000 3.993571 6 7 8 9 10 6 C 0.000000 7 H 2.130464 0.000000 8 H 3.456046 2.428123 0.000000 9 H 3.446621 3.799131 2.553060 0.000000 10 H 4.516543 5.437249 4.083670 2.415469 0.000000 11 H 2.091061 4.077346 5.442885 4.695199 5.354781 12 H 1.076835 2.560260 3.793755 4.066229 4.660996 13 H 2.092503 3.463416 4.678806 3.764444 5.165942 14 H 3.935906 4.667825 3.475499 3.042057 1.824483 15 H 2.137837 1.751093 2.494127 2.624310 4.692907 16 H 2.766741 2.494379 1.751156 3.073374 3.705014 11 12 13 14 15 11 H 0.000000 12 H 2.415247 0.000000 13 H 1.824486 3.042077 0.000000 14 H 5.144781 3.714050 5.286342 0.000000 15 H 3.705268 3.073195 2.446587 4.542054 0.000000 16 H 4.700082 2.616133 4.554333 2.445847 3.060557 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 -0.758379 -1.075371 0.146493 2 6 0 0.764127 -1.076009 -0.152088 3 6 0 1.463021 0.106782 0.469576 4 6 0 2.176949 0.993258 -0.190337 5 6 0 -2.188798 0.981758 0.194212 6 6 0 -1.455821 0.112358 -0.467541 7 1 0 -1.186320 -1.990292 -0.255150 8 1 0 1.189973 -1.994287 0.243846 9 1 0 1.347271 0.202060 1.535911 10 1 0 2.654753 1.817156 0.304471 11 1 0 -2.666282 1.808762 -0.295697 12 1 0 -1.323442 0.225653 -1.530186 13 1 0 -2.340316 0.904901 1.255280 14 1 0 2.312033 0.933904 -1.254743 15 1 0 -0.917656 -1.085213 1.219631 16 1 0 0.923396 -1.079298 -1.225262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7329889 2.1912833 1.7859711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7636327486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691664604 A.U. after 9 cycles Convg = 0.4491D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077084 -0.000294257 0.000175775 2 6 -0.000141494 0.000119565 -0.000304494 3 6 -0.000011255 0.000029897 0.000146100 4 6 -0.000003862 -0.000077265 0.000000539 5 6 0.000029731 -0.000033017 0.000015220 6 6 0.000024060 0.000156427 -0.000030130 7 1 -0.000007886 0.000006472 -0.000004436 8 1 0.000058919 -0.000032682 0.000032878 9 1 -0.000019198 0.000052531 -0.000032707 10 1 0.000001593 0.000002273 -0.000002302 11 1 -0.000004911 0.000002464 0.000010183 12 1 -0.000002824 -0.000020559 -0.000013454 13 1 -0.000004399 -0.000002548 -0.000004852 14 1 0.000003278 0.000012711 -0.000000770 15 1 0.000001585 0.000030917 0.000000955 16 1 -0.000000422 0.000047072 0.000011494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304494 RMS 0.000081803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000240439 RMS 0.000039019 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.44D-06 DEPred=-8.20D-07 R= 1.76D+00 SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.5693D+00 4.1926D-02 Trust test= 1.76D+00 RLast= 1.40D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00270 0.00502 0.02155 0.02169 Eigenvalues --- 0.02232 0.02967 0.03208 0.04271 0.05390 Eigenvalues --- 0.05526 0.06085 0.06672 0.09954 0.10089 Eigenvalues --- 0.13154 0.13621 0.15733 0.15995 0.16000 Eigenvalues --- 0.16029 0.16060 0.16183 0.21436 0.22067 Eigenvalues --- 0.22471 0.22843 0.33734 0.34195 0.35890 Eigenvalues --- 0.37200 0.37230 0.37231 0.37237 0.37239 Eigenvalues --- 0.37266 0.37376 0.40312 0.46472 0.46825 Eigenvalues --- 0.55149 0.73300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.41078355D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.91098 -0.87566 -0.14308 0.11189 -0.00413 Iteration 1 RMS(Cart)= 0.00367377 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93192 -0.00024 0.00014 -0.00017 -0.00003 2.93189 R2 2.84977 0.00011 -0.00081 0.00025 -0.00055 2.84922 R3 2.05410 0.00000 0.00008 -0.00004 0.00004 2.05414 R4 2.05024 0.00000 0.00015 -0.00006 0.00008 2.05032 R5 2.84961 0.00012 -0.00060 0.00018 -0.00041 2.84920 R6 2.05394 0.00001 0.00011 0.00001 0.00012 2.05405 R7 2.05023 0.00000 0.00014 -0.00005 0.00009 2.05031 R8 2.48628 -0.00002 0.00004 0.00000 0.00004 2.48632 R9 2.03490 0.00001 0.00001 0.00002 0.00002 2.03492 R10 2.02821 0.00000 0.00001 -0.00001 -0.00001 2.02821 R11 2.03067 0.00000 0.00002 0.00001 0.00003 2.03070 R12 2.48629 -0.00003 0.00011 -0.00012 0.00000 2.48628 R13 2.02821 0.00000 -0.00003 0.00002 0.00000 2.02821 R14 2.03067 0.00000 0.00005 -0.00003 0.00002 2.03069 R15 2.03492 0.00000 0.00006 -0.00006 0.00000 2.03492 A1 1.95606 -0.00003 -0.00007 -0.00004 -0.00012 1.95594 A2 1.89113 0.00003 -0.00013 0.00008 -0.00004 1.89108 A3 1.91178 0.00001 -0.00002 -0.00010 -0.00012 1.91166 A4 1.90752 -0.00001 0.00033 -0.00002 0.00031 1.90783 A5 1.91984 0.00000 0.00029 -0.00004 0.00025 1.92008 A6 1.87554 0.00000 -0.00042 0.00014 -0.00028 1.87526 A7 1.95535 -0.00001 0.00025 -0.00008 0.00017 1.95552 A8 1.89096 0.00004 -0.00026 0.00040 0.00014 1.89110 A9 1.91178 0.00001 -0.00005 -0.00007 -0.00012 1.91166 A10 1.90807 -0.00003 0.00031 -0.00032 -0.00001 1.90807 A11 1.91998 0.00000 0.00012 0.00002 0.00014 1.92012 A12 1.87576 -0.00001 -0.00041 0.00006 -0.00034 1.87541 A13 2.18121 0.00000 0.00035 -0.00011 0.00024 2.18145 A14 2.01288 -0.00002 -0.00005 -0.00001 -0.00006 2.01282 A15 2.08909 0.00002 -0.00030 0.00012 -0.00018 2.08891 A16 2.12651 0.00000 0.00003 -0.00004 -0.00002 2.12649 A17 2.12683 0.00000 0.00009 0.00002 0.00011 2.12694 A18 2.02984 0.00000 -0.00012 0.00002 -0.00010 2.02974 A19 2.12637 0.00001 0.00000 0.00006 0.00006 2.12642 A20 2.12697 -0.00001 0.00014 -0.00010 0.00004 2.12700 A21 2.02985 0.00000 -0.00013 0.00004 -0.00009 2.02976 A22 2.18132 -0.00001 0.00027 -0.00002 0.00025 2.18157 A23 2.01288 -0.00002 -0.00005 0.00000 -0.00005 2.01282 A24 2.08899 0.00003 -0.00022 0.00003 -0.00019 2.08879 D1 1.11704 0.00002 0.00117 0.00040 0.00157 1.11861 D2 -3.05982 0.00000 0.00154 0.00022 0.00176 -3.05806 D3 -1.01855 0.00002 0.00088 0.00048 0.00136 -1.01719 D4 -3.05995 0.00001 0.00145 0.00040 0.00185 -3.05810 D5 -0.95363 -0.00001 0.00182 0.00022 0.00204 -0.95159 D6 1.08764 0.00001 0.00116 0.00048 0.00164 1.08928 D7 -1.01884 0.00003 0.00086 0.00055 0.00142 -1.01742 D8 1.08748 0.00001 0.00123 0.00038 0.00161 1.08909 D9 3.12875 0.00003 0.00057 0.00064 0.00121 3.12996 D10 -2.17013 0.00002 0.00148 0.00255 0.00403 -2.16611 D11 0.97321 0.00001 0.00134 0.00212 0.00345 0.97667 D12 2.01639 0.00001 0.00146 0.00249 0.00395 2.02034 D13 -1.12345 0.00000 0.00132 0.00206 0.00338 -1.12007 D14 -0.03884 0.00002 0.00161 0.00236 0.00397 -0.03487 D15 3.10451 0.00001 0.00146 0.00193 0.00340 3.10790 D16 -2.14677 -0.00003 -0.00462 -0.00226 -0.00688 -2.15365 D17 0.99446 -0.00003 -0.00420 -0.00235 -0.00654 0.98792 D18 2.04005 -0.00005 -0.00465 -0.00250 -0.00715 2.03289 D19 -1.10191 -0.00005 -0.00423 -0.00259 -0.00682 -1.10873 D20 -0.01585 -0.00003 -0.00442 -0.00239 -0.00681 -0.02266 D21 3.12538 -0.00003 -0.00400 -0.00248 -0.00648 3.11890 D22 -3.14033 0.00000 0.00056 -0.00046 0.00009 -3.14024 D23 0.00388 0.00001 0.00039 0.00065 0.00104 0.00493 D24 0.00164 0.00000 0.00012 -0.00037 -0.00025 0.00139 D25 -3.13733 0.00001 -0.00005 0.00074 0.00070 -3.13664 D26 -3.13772 -0.00001 -0.00025 -0.00065 -0.00090 -3.13862 D27 0.00204 0.00000 -0.00010 -0.00020 -0.00030 0.00174 D28 0.00695 -0.00001 -0.00045 -0.00035 -0.00081 0.00615 D29 -3.13646 0.00000 -0.00031 0.00010 -0.00021 -3.13667 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.013172 0.001800 NO RMS Displacement 0.003674 0.001200 NO Predicted change in Energy=-8.451258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075723 1.556229 -0.033495 2 6 0 0.778467 0.703103 0.941011 3 6 0 0.565055 1.102950 2.379008 4 6 0 1.515599 1.483501 3.205275 5 6 0 -0.497434 4.011179 0.240399 6 6 0 0.320079 3.010882 -0.008801 7 1 0 0.057913 1.164352 -1.038556 8 1 0 0.503329 -0.340668 0.813276 9 1 0 -0.454895 1.062169 2.721955 10 1 0 1.306248 1.756658 4.221882 11 1 0 -0.160931 5.030343 0.242309 12 1 0 1.357912 3.209465 -0.216260 13 1 0 -1.538219 3.853072 0.456095 14 1 0 2.544002 1.541185 2.898963 15 1 0 -1.125842 1.452811 0.218975 16 1 0 1.827668 0.797205 0.681201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551491 0.000000 3 C 2.536973 1.507733 0.000000 4 C 3.609325 2.505848 1.315701 0.000000 5 C 2.505920 3.614159 3.763021 4.385425 0.000000 6 C 1.507742 2.537342 3.066244 3.753991 1.315683 7 H 1.087002 2.156533 3.455533 4.498534 3.169946 8 H 2.156510 1.086957 2.130578 3.173948 4.502031 9 H 2.824955 2.195876 1.076835 2.072189 3.854425 10 H 4.478643 3.486064 2.091144 1.073281 4.918164 11 H 3.486087 4.482818 4.529565 4.916301 1.073282 12 H 2.195883 2.820795 3.435323 3.835456 2.072098 13 H 2.766602 3.940112 3.960370 4.743276 1.074596 14 H 3.932238 2.766418 2.092518 1.074601 4.734888 15 H 1.084982 2.170205 2.765371 3.986996 2.634502 16 H 2.170208 1.084979 2.137808 2.634263 3.991244 6 7 8 9 10 6 C 0.000000 7 H 2.130446 0.000000 8 H 3.455760 2.427500 0.000000 9 H 3.443123 3.796690 2.555230 0.000000 10 H 4.521535 5.438876 4.081918 2.415309 0.000000 11 H 2.091089 4.078529 5.441967 4.688440 5.357856 12 H 1.076834 2.559034 3.793903 4.065742 4.670163 13 H 2.092531 3.465666 4.677922 3.754578 5.164019 14 H 3.944735 4.671905 3.472148 3.042067 1.824439 15 H 2.137792 1.750962 2.494785 2.620626 4.693681 16 H 2.765735 2.494873 1.751021 3.073268 3.705247 11 12 13 14 15 11 H 0.000000 12 H 2.415113 0.000000 13 H 1.824443 3.042017 0.000000 14 H 5.152543 3.727544 5.289325 0.000000 15 H 3.705447 3.073157 2.446945 4.545096 0.000000 16 H 4.697511 2.616315 4.551724 2.446449 3.060505 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 -0.759600 -1.074897 0.148303 2 6 0 0.762685 -1.075257 -0.151318 3 6 0 1.461756 0.107901 0.468920 4 6 0 2.181154 0.990091 -0.190835 5 6 0 -2.187444 0.983964 0.192912 6 6 0 -1.457903 0.110887 -0.467791 7 1 0 -1.187169 -1.991119 -0.250817 8 1 0 1.189214 -1.993246 0.244717 9 1 0 1.341568 0.207373 1.534394 10 1 0 2.658832 1.814490 0.303251 11 1 0 -2.665112 1.809908 -0.298599 12 1 0 -1.328946 0.219974 -1.531296 13 1 0 -2.335789 0.911431 1.254745 14 1 0 2.320428 0.927111 -1.254509 15 1 0 -0.918012 -1.082648 1.221631 16 1 0 0.921098 -1.079402 -1.224663 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7378279 2.1894127 1.7851302 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7566930265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691665829 A.U. after 9 cycles Convg = 0.5523D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018451 -0.000472540 0.000138086 2 6 -0.000054379 0.000046497 -0.000447047 3 6 -0.000023007 0.000077337 0.000288551 4 6 -0.000005905 0.000008546 -0.000046650 5 6 -0.000012399 -0.000034131 0.000022219 6 6 0.000086944 0.000296239 -0.000011317 7 1 0.000010601 0.000036207 0.000003801 8 1 0.000018923 0.000003053 0.000037089 9 1 -0.000012325 0.000021633 -0.000026525 10 1 -0.000002460 -0.000025337 0.000007193 11 1 0.000000932 0.000000392 -0.000009377 12 1 0.000009561 -0.000025773 -0.000002656 13 1 0.000003758 -0.000010001 0.000000717 14 1 -0.000007072 -0.000016770 -0.000003002 15 1 0.000022762 0.000052223 0.000011239 16 1 -0.000017482 0.000042426 0.000037681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472540 RMS 0.000116404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000242048 RMS 0.000053928 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -1.22D-06 DEPred=-8.45D-07 R= 1.45D+00 SS= 1.41D+00 RLast= 1.97D-02 DXNew= 1.5693D+00 5.9015D-02 Trust test= 1.45D+00 RLast= 1.97D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00223 0.00373 0.02155 0.02231 Eigenvalues --- 0.02309 0.02977 0.03283 0.04276 0.05366 Eigenvalues --- 0.05532 0.06126 0.06671 0.09825 0.10005 Eigenvalues --- 0.13159 0.13599 0.15657 0.16000 0.16015 Eigenvalues --- 0.16032 0.16055 0.16237 0.21299 0.22090 Eigenvalues --- 0.22613 0.22940 0.33027 0.33771 0.34256 Eigenvalues --- 0.37195 0.37230 0.37230 0.37234 0.37243 Eigenvalues --- 0.37264 0.37314 0.39495 0.46536 0.46798 Eigenvalues --- 0.59952 0.74447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.10168357D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55703 -0.35397 -0.39360 0.14087 0.04967 Iteration 1 RMS(Cart)= 0.00331281 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93189 -0.00024 -0.00050 -0.00011 -0.00061 2.93128 R2 2.84922 0.00024 -0.00023 0.00032 0.00010 2.84931 R3 2.05414 -0.00002 0.00006 -0.00005 0.00001 2.05414 R4 2.05032 -0.00002 0.00008 -0.00005 0.00003 2.05035 R5 2.84920 0.00023 -0.00011 0.00031 0.00020 2.84940 R6 2.05405 -0.00001 0.00010 -0.00003 0.00007 2.05412 R7 2.05031 -0.00002 0.00009 -0.00006 0.00003 2.05034 R8 2.48632 -0.00005 0.00000 -0.00003 -0.00003 2.48629 R9 2.03492 0.00000 0.00002 -0.00002 0.00000 2.03492 R10 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.03070 -0.00001 0.00002 -0.00002 0.00001 2.03071 R12 2.48628 -0.00003 -0.00001 0.00004 0.00003 2.48631 R13 2.02821 0.00000 -0.00001 0.00000 0.00000 2.02820 R14 2.03069 0.00000 0.00003 -0.00001 0.00002 2.03071 R15 2.03492 0.00000 0.00001 0.00000 0.00001 2.03493 A1 1.95594 -0.00004 -0.00015 -0.00011 -0.00026 1.95569 A2 1.89108 0.00003 0.00016 0.00010 0.00026 1.89135 A3 1.91166 0.00002 0.00007 0.00008 0.00015 1.91181 A4 1.90783 -0.00001 0.00010 -0.00006 0.00004 1.90787 A5 1.92008 -0.00001 0.00009 -0.00019 -0.00010 1.91998 A6 1.87526 0.00001 -0.00028 0.00020 -0.00008 1.87518 A7 1.95552 -0.00002 0.00014 -0.00007 0.00007 1.95559 A8 1.89110 0.00003 0.00020 0.00007 0.00027 1.89137 A9 1.91166 0.00002 0.00006 0.00008 0.00014 1.91181 A10 1.90807 -0.00002 -0.00012 -0.00003 -0.00015 1.90792 A11 1.92012 -0.00001 0.00002 -0.00019 -0.00017 1.91995 A12 1.87541 0.00001 -0.00031 0.00015 -0.00016 1.87525 A13 2.18145 -0.00003 0.00022 -0.00012 0.00010 2.18155 A14 2.01282 -0.00001 -0.00014 0.00001 -0.00013 2.01269 A15 2.08891 0.00004 -0.00007 0.00010 0.00003 2.08894 A16 2.12649 0.00000 0.00001 -0.00001 0.00000 2.12650 A17 2.12694 -0.00001 0.00009 -0.00005 0.00004 2.12698 A18 2.02974 0.00001 -0.00010 0.00006 -0.00004 2.02971 A19 2.12642 0.00000 0.00006 -0.00001 0.00006 2.12648 A20 2.12700 -0.00001 0.00004 -0.00004 0.00000 2.12700 A21 2.02976 0.00001 -0.00010 0.00005 -0.00006 2.02970 A22 2.18157 -0.00005 0.00015 -0.00013 0.00002 2.18159 A23 2.01282 0.00000 -0.00012 -0.00001 -0.00013 2.01269 A24 2.08879 0.00005 -0.00002 0.00014 0.00011 2.08890 D1 1.11861 0.00001 0.00206 -0.00064 0.00142 1.12003 D2 -3.05806 -0.00001 0.00213 -0.00068 0.00145 -3.05661 D3 -1.01719 0.00002 0.00191 -0.00042 0.00149 -1.01570 D4 -3.05810 -0.00001 0.00220 -0.00072 0.00148 -3.05662 D5 -0.95159 -0.00003 0.00227 -0.00076 0.00151 -0.95008 D6 1.08928 0.00000 0.00204 -0.00049 0.00155 1.09083 D7 -1.01742 0.00003 0.00200 -0.00038 0.00162 -1.01581 D8 1.08909 0.00001 0.00207 -0.00042 0.00165 1.09074 D9 3.12996 0.00005 0.00184 -0.00016 0.00169 3.13165 D10 -2.16611 0.00001 0.00175 0.00051 0.00226 -2.16385 D11 0.97667 0.00001 0.00136 0.00066 0.00202 0.97868 D12 2.02034 0.00000 0.00157 0.00049 0.00207 2.02241 D13 -1.12007 0.00000 0.00119 0.00064 0.00183 -1.11825 D14 -0.03487 0.00001 0.00180 0.00040 0.00220 -0.03267 D15 3.10790 0.00000 0.00141 0.00055 0.00196 3.10986 D16 -2.15365 -0.00002 -0.00369 -0.00279 -0.00648 -2.16013 D17 0.98792 -0.00001 -0.00348 -0.00235 -0.00583 0.98209 D18 2.03289 -0.00003 -0.00395 -0.00281 -0.00676 2.02613 D19 -1.10873 -0.00002 -0.00374 -0.00237 -0.00611 -1.11484 D20 -0.02266 -0.00002 -0.00351 -0.00286 -0.00637 -0.02904 D21 3.11890 -0.00001 -0.00330 -0.00242 -0.00572 3.11318 D22 -3.14024 0.00002 -0.00008 0.00171 0.00163 -3.13861 D23 0.00493 -0.00001 0.00033 -0.00024 0.00009 0.00502 D24 0.00139 0.00002 -0.00030 0.00125 0.00095 0.00234 D25 -3.13664 -0.00001 0.00011 -0.00070 -0.00059 -3.13722 D26 -3.13862 0.00001 -0.00033 0.00043 0.00011 -3.13852 D27 0.00174 0.00001 0.00008 0.00028 0.00036 0.00210 D28 0.00615 0.00000 -0.00031 -0.00047 -0.00079 0.00536 D29 -3.13667 0.00000 0.00009 -0.00063 -0.00054 -3.13721 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.013139 0.001800 NO RMS Displacement 0.003313 0.001200 NO Predicted change in Energy=-5.457790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075867 1.556061 -0.033767 2 6 0 0.779399 0.704979 0.941068 3 6 0 0.565227 1.105164 2.378968 4 6 0 1.515921 1.480991 3.207200 5 6 0 -0.498176 4.010994 0.240024 6 6 0 0.319194 3.010998 -0.010940 7 1 0 0.057159 1.163147 -1.038507 8 1 0 0.506166 -0.339412 0.814006 9 1 0 -0.455470 1.068250 2.720124 10 1 0 1.306094 1.753207 4.223964 11 1 0 -0.162304 5.030365 0.240376 12 1 0 1.356409 3.209905 -0.221192 13 1 0 -1.538431 3.852483 0.458018 14 1 0 2.545154 1.534232 2.902867 15 1 0 -1.125784 1.452472 0.219538 16 1 0 1.828538 0.800600 0.681492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551169 0.000000 3 C 2.536849 1.507837 0.000000 4 C 3.611550 2.505995 1.315687 0.000000 5 C 2.505993 3.612949 3.761616 4.388808 0.000000 6 C 1.507792 2.536894 3.066659 3.758923 1.315701 7 H 1.087005 2.156448 3.455522 4.500560 3.170690 8 H 2.156455 1.086993 2.130586 3.171884 4.501577 9 H 2.822406 2.195884 1.076835 2.072192 3.848696 10 H 4.480732 3.486200 2.091136 1.073284 4.921866 11 H 3.486175 4.481824 4.528806 4.921031 1.073279 12 H 2.195847 2.821071 3.437547 3.842975 2.072185 13 H 2.766677 3.938586 3.957675 4.744581 1.074605 14 H 3.936248 2.766623 2.092529 1.074603 4.742040 15 H 1.084997 2.170040 2.764648 3.988175 2.634454 16 H 2.170041 1.084996 2.137788 2.634362 3.989377 6 7 8 9 10 6 C 0.000000 7 H 2.130519 0.000000 8 H 3.455538 2.427158 0.000000 9 H 3.439926 3.794615 2.557253 0.000000 10 H 4.526634 5.440736 4.080043 2.415327 0.000000 11 H 2.091135 4.079103 5.441545 4.683317 5.363295 12 H 1.076840 2.558373 3.793705 4.064595 4.678024 13 H 2.092556 3.466702 4.677509 3.747251 5.165330 14 H 3.952974 4.675709 3.468624 3.042084 1.824422 15 H 2.137776 1.750926 2.495496 2.617227 4.694666 16 H 2.764678 2.495521 1.750958 3.073166 3.705336 11 12 13 14 15 11 H 0.000000 12 H 2.415287 0.000000 13 H 1.824418 3.042093 0.000000 14 H 5.161602 3.739082 5.294076 0.000000 15 H 3.705408 3.073125 2.446876 4.547826 0.000000 16 H 4.695632 2.615816 4.549771 2.446683 3.060450 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 -0.760456 -1.074441 0.149864 2 6 0 0.761303 -1.074561 -0.150765 3 6 0 1.460654 0.109105 0.468443 4 6 0 2.185112 0.987271 -0.191115 5 6 0 -2.186966 0.985491 0.191727 6 6 0 -1.459497 0.109999 -0.468100 7 1 0 -1.188075 -1.991574 -0.247112 8 1 0 1.188613 -1.992225 0.245279 9 1 0 1.336526 0.212114 1.533128 10 1 0 2.663855 1.811344 0.302491 11 1 0 -2.665371 1.810238 -0.301070 12 1 0 -1.332693 0.215898 -1.532192 13 1 0 -2.333464 0.915783 1.254015 14 1 0 2.328861 0.920414 -1.253960 15 1 0 -0.918271 -1.080085 1.223308 16 1 0 0.919119 -1.079087 -1.224212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7435221 2.1871746 1.7841357 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7449595385 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666578 A.U. after 9 cycles Convg = 0.3355D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072558 -0.000371211 0.000056208 2 6 0.000021969 -0.000018027 -0.000341473 3 6 -0.000040194 0.000066749 0.000247517 4 6 0.000026683 -0.000088014 -0.000009730 5 6 -0.000022578 -0.000045482 -0.000055041 6 6 0.000067406 0.000294432 -0.000001297 7 1 0.000021078 0.000042943 0.000009433 8 1 -0.000006219 0.000020541 0.000042735 9 1 -0.000009158 0.000010807 -0.000014250 10 1 -0.000013300 0.000026369 -0.000010594 11 1 0.000013454 -0.000001947 0.000013084 12 1 0.000005002 -0.000012883 0.000009824 13 1 0.000016765 -0.000015610 0.000025754 14 1 -0.000014025 0.000022378 -0.000017734 15 1 0.000030843 0.000038002 0.000016499 16 1 -0.000025167 0.000030954 0.000029065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371211 RMS 0.000096864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000231709 RMS 0.000044864 Search for a local minimum. Step number 18 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 9 10 11 12 13 14 15 16 17 18 DE= -7.49D-07 DEPred=-5.46D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.69D-02 DXMaxT set to 9.33D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00137 0.00172 0.00360 0.02155 0.02232 Eigenvalues --- 0.02976 0.03113 0.03340 0.04291 0.05416 Eigenvalues --- 0.05538 0.06447 0.06670 0.09057 0.10009 Eigenvalues --- 0.13161 0.13610 0.15574 0.15999 0.16015 Eigenvalues --- 0.16017 0.16051 0.16162 0.21358 0.22093 Eigenvalues --- 0.22617 0.23552 0.29534 0.33748 0.34235 Eigenvalues --- 0.37188 0.37225 0.37230 0.37233 0.37244 Eigenvalues --- 0.37260 0.37296 0.38938 0.46447 0.46591 Eigenvalues --- 0.52507 0.73258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.28975755D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08344 0.74428 -1.59268 0.62398 0.14098 Iteration 1 RMS(Cart)= 0.00156933 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93128 -0.00012 -0.00071 0.00005 -0.00066 2.93063 R2 2.84931 0.00023 0.00044 0.00018 0.00062 2.84994 R3 2.05414 -0.00002 -0.00001 -0.00003 -0.00004 2.05410 R4 2.05035 -0.00003 -0.00004 -0.00001 -0.00005 2.05030 R5 2.84940 0.00020 0.00039 0.00022 0.00062 2.85002 R6 2.05412 -0.00002 0.00003 -0.00005 -0.00002 2.05410 R7 2.05034 -0.00003 -0.00002 -0.00003 -0.00005 2.05030 R8 2.48629 -0.00004 -0.00003 -0.00002 -0.00005 2.48624 R9 2.03492 0.00000 0.00002 -0.00003 -0.00001 2.03491 R10 2.02821 0.00000 -0.00001 0.00001 0.00000 2.02822 R11 2.03071 -0.00001 0.00001 -0.00002 -0.00001 2.03069 R12 2.48631 -0.00006 -0.00011 0.00007 -0.00003 2.48628 R13 2.02820 0.00000 0.00002 -0.00002 0.00000 2.02820 R14 2.03071 -0.00001 -0.00001 0.00001 0.00000 2.03071 R15 2.03493 0.00000 -0.00004 0.00004 0.00000 2.03493 A1 1.95569 -0.00001 -0.00010 -0.00009 -0.00020 1.95549 A2 1.89135 0.00002 0.00030 0.00007 0.00036 1.89171 A3 1.91181 0.00001 0.00009 0.00012 0.00021 1.91201 A4 1.90787 -0.00002 -0.00017 -0.00007 -0.00024 1.90762 A5 1.91998 -0.00001 -0.00016 -0.00014 -0.00030 1.91969 A6 1.87518 0.00002 0.00006 0.00013 0.00019 1.87537 A7 1.95559 0.00000 -0.00008 0.00009 0.00001 1.95560 A8 1.89137 0.00002 0.00054 -0.00024 0.00029 1.89166 A9 1.91181 0.00000 0.00009 0.00011 0.00020 1.91201 A10 1.90792 -0.00002 -0.00042 0.00010 -0.00032 1.90759 A11 1.91995 -0.00001 -0.00010 -0.00021 -0.00030 1.91964 A12 1.87525 0.00002 -0.00002 0.00015 0.00013 1.87538 A13 2.18155 -0.00005 -0.00005 -0.00008 -0.00013 2.18142 A14 2.01269 0.00001 -0.00013 0.00005 -0.00008 2.01262 A15 2.08894 0.00004 0.00018 0.00003 0.00021 2.08915 A16 2.12650 0.00000 -0.00002 0.00001 0.00000 2.12650 A17 2.12698 -0.00001 0.00003 -0.00007 -0.00004 2.12694 A18 2.02971 0.00002 -0.00001 0.00005 0.00004 2.02975 A19 2.12648 0.00000 0.00009 -0.00007 0.00002 2.12650 A20 2.12700 -0.00001 -0.00009 0.00003 -0.00006 2.12694 A21 2.02970 0.00002 0.00000 0.00004 0.00004 2.02974 A22 2.18159 -0.00005 -0.00005 -0.00016 -0.00022 2.18137 A23 2.01269 0.00001 -0.00011 0.00004 -0.00007 2.01263 A24 2.08890 0.00004 0.00016 0.00012 0.00028 2.08918 D1 1.12003 0.00000 0.00152 -0.00138 0.00015 1.12018 D2 -3.05661 -0.00002 0.00131 -0.00136 -0.00005 -3.05666 D3 -1.01570 0.00002 0.00164 -0.00126 0.00038 -1.01531 D4 -3.05662 -0.00001 0.00144 -0.00148 -0.00003 -3.05666 D5 -0.95008 -0.00003 0.00123 -0.00146 -0.00023 -0.95031 D6 1.09083 0.00000 0.00156 -0.00136 0.00020 1.09103 D7 -1.01581 0.00002 0.00173 -0.00122 0.00052 -1.01529 D8 1.09074 0.00000 0.00152 -0.00120 0.00032 1.09105 D9 3.13165 0.00003 0.00185 -0.00110 0.00075 3.13240 D10 -2.16385 0.00001 0.00134 -0.00078 0.00056 -2.16329 D11 0.97868 0.00000 0.00093 -0.00058 0.00035 0.97904 D12 2.02241 0.00000 0.00115 -0.00076 0.00039 2.02280 D13 -1.11825 0.00000 0.00075 -0.00056 0.00019 -1.11806 D14 -0.03267 0.00000 0.00127 -0.00079 0.00048 -0.03219 D15 3.10986 0.00000 0.00087 -0.00059 0.00027 3.11013 D16 -2.16013 0.00000 -0.00135 -0.00214 -0.00349 -2.16362 D17 0.98209 0.00000 -0.00141 -0.00191 -0.00332 0.97877 D18 2.02613 -0.00001 -0.00169 -0.00196 -0.00365 2.02248 D19 -1.11484 -0.00001 -0.00175 -0.00173 -0.00348 -1.11832 D20 -0.02904 0.00000 -0.00136 -0.00208 -0.00344 -0.03247 D21 3.11318 -0.00001 -0.00142 -0.00185 -0.00326 3.10992 D22 -3.13861 -0.00003 -0.00026 -0.00013 -0.00039 -3.13900 D23 0.00502 0.00002 0.00053 0.00042 0.00095 0.00597 D24 0.00234 -0.00002 -0.00019 -0.00038 -0.00057 0.00176 D25 -3.13722 0.00003 0.00059 0.00018 0.00077 -3.13645 D26 -3.13852 -0.00002 -0.00055 0.00008 -0.00046 -3.13898 D27 0.00210 -0.00001 -0.00012 -0.00013 -0.00025 0.00185 D28 0.00536 0.00002 -0.00038 0.00085 0.00047 0.00583 D29 -3.13721 0.00003 0.00004 0.00064 0.00068 -3.13653 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007288 0.001800 NO RMS Displacement 0.001569 0.001200 NO Predicted change in Energy=-2.944894D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075816 1.555782 -0.034011 2 6 0 0.779679 0.705692 0.940933 3 6 0 0.565242 1.106377 2.378996 4 6 0 1.516315 1.479386 3.208024 5 6 0 -0.498789 4.010761 0.239626 6 6 0 0.318928 3.011154 -0.011660 7 1 0 0.057208 1.162868 -1.038728 8 1 0 0.507055 -0.338940 0.814622 9 1 0 -0.455870 1.072107 2.719164 10 1 0 1.306394 1.752422 4.224551 11 1 0 -0.163352 5.030276 0.240075 12 1 0 1.356018 3.210236 -0.222353 13 1 0 -1.538741 3.851672 0.458628 14 1 0 2.545809 1.530537 2.904247 15 1 0 -1.125674 1.452300 0.219469 16 1 0 1.828823 0.801807 0.681657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550820 0.000000 3 C 2.536833 1.508163 0.000000 4 C 3.612687 2.506180 1.315660 0.000000 5 C 2.506134 3.612451 3.760920 4.390887 0.000000 6 C 1.508121 2.536707 3.066607 3.761172 1.315683 7 H 1.086983 2.156393 3.455738 4.501564 3.170775 8 H 2.156361 1.086984 2.130632 3.170692 4.501361 9 H 2.821056 2.196121 1.076828 2.072287 3.845210 10 H 4.481576 3.486434 2.091113 1.073286 4.923252 11 H 3.486387 4.481355 4.528003 4.923293 1.073279 12 H 2.196096 2.821018 3.437814 3.845650 2.072335 13 H 2.766578 3.937624 3.956160 4.745553 1.074603 14 H 3.937883 2.766620 2.092474 1.074596 4.745661 15 H 1.084971 2.169863 2.764492 3.989022 2.634221 16 H 2.169864 1.084972 2.137839 2.634256 3.988804 6 7 8 9 10 6 C 0.000000 7 H 2.130616 0.000000 8 H 3.455614 2.427488 0.000000 9 H 3.437676 3.793842 2.558428 0.000000 10 H 4.528243 5.441520 4.079259 2.415491 0.000000 11 H 2.091129 4.079317 5.441327 4.679589 5.364749 12 H 1.076838 2.558337 3.793772 4.062887 4.680026 13 H 2.092505 3.466813 4.676884 3.742808 5.165638 14 H 3.956481 4.677111 3.466698 3.042120 1.824442 15 H 2.137831 1.751011 2.495707 2.615656 4.695286 16 H 2.764360 2.495738 1.751015 3.073160 3.705226 11 12 13 14 15 11 H 0.000000 12 H 2.415547 0.000000 13 H 1.824437 3.042171 0.000000 14 H 5.165805 3.743343 5.296439 0.000000 15 H 3.705186 3.073165 2.446387 4.549059 0.000000 16 H 4.695073 2.615590 4.548835 2.446430 3.060361 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 -0.760789 -1.074391 0.150405 2 6 0 0.760593 -1.074385 -0.150326 3 6 0 1.459973 0.109933 0.468395 4 6 0 2.187228 0.985707 -0.191213 5 6 0 -2.186978 0.985957 0.191170 6 6 0 -1.460032 0.109891 -0.468436 7 1 0 -1.188647 -1.991632 -0.246003 8 1 0 1.188426 -1.991606 0.246158 9 1 0 1.333276 0.215147 1.532555 10 1 0 2.665487 1.810440 0.301763 11 1 0 -2.665195 1.810672 -0.301862 12 1 0 -1.333481 0.214872 -1.532647 13 1 0 -2.332501 0.917221 1.253653 14 1 0 2.332865 0.916795 -1.253662 15 1 0 -0.918700 -1.079047 1.223813 16 1 0 0.918505 -1.079129 -1.223734 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7461277 2.1860853 1.7836538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7371911760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666973 A.U. after 9 cycles Convg = 0.2180D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051945 -0.000098307 -0.000010753 2 6 0.000042523 -0.000055152 -0.000085027 3 6 -0.000031486 0.000012986 0.000078663 4 6 0.000013321 0.000031151 -0.000019645 5 6 0.000003433 -0.000028304 0.000016637 6 6 0.000016637 0.000119305 -0.000005429 7 1 0.000012301 0.000014324 0.000009845 8 1 -0.000005424 0.000011901 0.000016741 9 1 -0.000003018 -0.000002041 0.000001337 10 1 -0.000004157 -0.000012335 0.000000496 11 1 0.000005968 0.000001834 -0.000007589 12 1 -0.000005850 0.000002333 -0.000000292 13 1 0.000008015 -0.000006807 -0.000008765 14 1 -0.000002323 -0.000012291 -0.000001728 15 1 0.000016160 0.000010096 0.000008704 16 1 -0.000014155 0.000011307 0.000006804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119305 RMS 0.000032741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000092572 RMS 0.000016745 Search for a local minimum. Step number 19 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 9 10 11 12 13 14 15 16 17 18 19 DE= -3.95D-07 DEPred=-2.94D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.85D-03 DXMaxT set to 9.33D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00180 0.00387 0.02157 0.02232 Eigenvalues --- 0.03000 0.03369 0.03811 0.04301 0.05452 Eigenvalues --- 0.05543 0.06344 0.06678 0.08239 0.10011 Eigenvalues --- 0.13163 0.13582 0.15566 0.15862 0.16001 Eigenvalues --- 0.16017 0.16061 0.16093 0.21355 0.22036 Eigenvalues --- 0.22323 0.23048 0.27873 0.33744 0.34231 Eigenvalues --- 0.37111 0.37209 0.37231 0.37232 0.37243 Eigenvalues --- 0.37248 0.37279 0.38046 0.42642 0.46570 Eigenvalues --- 0.47429 0.72116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.67519567D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95844 0.24288 -0.23519 -0.21869 0.25257 Iteration 1 RMS(Cart)= 0.00020131 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93063 0.00000 -0.00020 0.00014 -0.00006 2.93056 R2 2.84994 0.00009 0.00025 0.00006 0.00031 2.85025 R3 2.05410 -0.00001 -0.00002 -0.00002 -0.00004 2.05406 R4 2.05030 -0.00001 -0.00003 -0.00001 -0.00004 2.05026 R5 2.85002 0.00006 0.00021 0.00003 0.00025 2.85026 R6 2.05410 -0.00001 -0.00001 -0.00002 -0.00004 2.05407 R7 2.05030 -0.00001 -0.00003 -0.00001 -0.00004 2.05026 R8 2.48624 -0.00001 -0.00002 0.00001 0.00000 2.48623 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.03069 0.00000 0.00000 0.00000 -0.00001 2.03068 R12 2.48628 -0.00004 -0.00002 -0.00004 -0.00006 2.48622 R13 2.02820 0.00000 0.00001 0.00000 0.00001 2.02821 R14 2.03071 -0.00001 -0.00001 -0.00001 -0.00002 2.03069 R15 2.03493 -0.00001 -0.00001 -0.00001 -0.00002 2.03491 A1 1.95549 0.00001 -0.00002 0.00003 0.00001 1.95550 A2 1.89171 0.00000 0.00010 -0.00004 0.00006 1.89177 A3 1.91201 -0.00001 0.00006 -0.00005 0.00001 1.91202 A4 1.90762 -0.00001 -0.00011 -0.00001 -0.00012 1.90751 A5 1.91969 -0.00001 -0.00011 0.00000 -0.00011 1.91958 A6 1.87537 0.00001 0.00009 0.00006 0.00015 1.87552 A7 1.95560 -0.00001 -0.00007 -0.00001 -0.00007 1.95553 A8 1.89166 0.00001 0.00013 -0.00002 0.00012 1.89178 A9 1.91201 0.00000 0.00006 -0.00005 0.00001 1.91202 A10 1.90759 -0.00001 -0.00011 0.00000 -0.00011 1.90748 A11 1.91964 0.00000 -0.00007 0.00000 -0.00007 1.91957 A12 1.87538 0.00001 0.00007 0.00007 0.00014 1.87552 A13 2.18142 -0.00003 -0.00007 -0.00008 -0.00015 2.18127 A14 2.01262 0.00002 -0.00002 0.00006 0.00004 2.01266 A15 2.08915 0.00002 0.00009 0.00002 0.00011 2.08926 A16 2.12650 0.00000 0.00000 -0.00001 -0.00002 2.12648 A17 2.12694 0.00000 -0.00002 -0.00001 -0.00003 2.12691 A18 2.02975 0.00001 0.00002 0.00002 0.00004 2.02979 A19 2.12650 0.00000 0.00002 -0.00002 -0.00001 2.12649 A20 2.12694 -0.00001 -0.00003 -0.00001 -0.00004 2.12690 A21 2.02974 0.00001 0.00002 0.00004 0.00005 2.02979 A22 2.18137 -0.00002 -0.00007 -0.00005 -0.00012 2.18126 A23 2.01263 0.00001 -0.00002 0.00006 0.00004 2.01266 A24 2.08918 0.00001 0.00009 -0.00001 0.00008 2.08926 D1 1.12018 0.00000 0.00011 -0.00023 -0.00012 1.12006 D2 -3.05666 -0.00001 0.00003 -0.00025 -0.00023 -3.05689 D3 -1.01531 0.00001 0.00021 -0.00020 0.00001 -1.01530 D4 -3.05666 0.00000 0.00004 -0.00026 -0.00022 -3.05688 D5 -0.95031 -0.00001 -0.00005 -0.00027 -0.00033 -0.95064 D6 1.09103 0.00000 0.00014 -0.00022 -0.00009 1.09095 D7 -1.01529 0.00000 0.00023 -0.00022 0.00000 -1.01529 D8 1.09105 0.00000 0.00014 -0.00024 -0.00010 1.09095 D9 3.13240 0.00001 0.00033 -0.00019 0.00014 3.13253 D10 -2.16329 0.00000 -0.00026 0.00053 0.00027 -2.16301 D11 0.97904 0.00000 -0.00025 0.00049 0.00024 0.97928 D12 2.02280 0.00000 -0.00030 0.00057 0.00026 2.02307 D13 -1.11806 0.00000 -0.00029 0.00052 0.00023 -1.11782 D14 -0.03219 0.00000 -0.00028 0.00050 0.00021 -0.03198 D15 3.11013 0.00000 -0.00027 0.00045 0.00018 3.11032 D16 -2.16362 0.00001 0.00045 -0.00022 0.00023 -2.16339 D17 0.97877 0.00001 0.00045 -0.00025 0.00020 0.97898 D18 2.02248 0.00000 0.00040 -0.00020 0.00020 2.02268 D19 -1.11832 0.00000 0.00040 -0.00022 0.00018 -1.11814 D20 -0.03247 0.00000 0.00042 -0.00028 0.00014 -0.03233 D21 3.10992 0.00000 0.00043 -0.00031 0.00012 3.11003 D22 -3.13900 0.00001 0.00026 -0.00007 0.00018 -3.13882 D23 0.00597 -0.00001 -0.00008 -0.00017 -0.00025 0.00573 D24 0.00176 0.00001 0.00026 -0.00005 0.00021 0.00197 D25 -3.13645 -0.00001 -0.00008 -0.00014 -0.00022 -3.13667 D26 -3.13898 0.00001 0.00007 0.00002 0.00009 -3.13889 D27 0.00185 0.00001 0.00005 0.00007 0.00012 0.00197 D28 0.00583 -0.00001 -0.00010 -0.00010 -0.00020 0.00563 D29 -3.13653 -0.00001 -0.00012 -0.00005 -0.00017 -3.13669 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000479 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-4.413034D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5081 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,15) 1.085 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5082 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.087 -DE/DX = 0.0 ! ! R7 R(2,16) 1.085 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3157 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3157 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0733 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.0414 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.3869 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.5502 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.2988 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.9899 -DE/DX = 0.0 ! ! A6 A(7,1,15) 107.451 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0475 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.3843 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.5502 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.2971 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.9875 -DE/DX = 0.0 ! ! A12 A(8,2,16) 107.4512 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.9859 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.3145 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6995 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8392 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8645 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.296 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8393 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.865 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.2955 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.9835 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.315 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.7014 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1815 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -175.1337 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -58.1733 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -175.1337 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -54.4489 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 62.5116 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -58.172 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 62.5128 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) 179.4732 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -123.9472 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 56.0947 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 115.898 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -64.0601 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) -1.8443 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) 178.1975 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -123.9661 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 56.0796 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 115.8795 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -64.0748 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) -1.8607 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) 178.185 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.8514 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 0.3421 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.1011 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.7054 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.8504 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.106 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 0.3338 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.7097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075816 1.555782 -0.034011 2 6 0 0.779679 0.705692 0.940933 3 6 0 0.565242 1.106377 2.378996 4 6 0 1.516315 1.479386 3.208024 5 6 0 -0.498789 4.010761 0.239626 6 6 0 0.318928 3.011154 -0.011660 7 1 0 0.057208 1.162868 -1.038728 8 1 0 0.507055 -0.338940 0.814622 9 1 0 -0.455870 1.072107 2.719164 10 1 0 1.306394 1.752422 4.224551 11 1 0 -0.163352 5.030276 0.240075 12 1 0 1.356018 3.210236 -0.222353 13 1 0 -1.538741 3.851672 0.458628 14 1 0 2.545809 1.530537 2.904247 15 1 0 -1.125674 1.452300 0.219469 16 1 0 1.828823 0.801807 0.681657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550820 0.000000 3 C 2.536833 1.508163 0.000000 4 C 3.612687 2.506180 1.315660 0.000000 5 C 2.506134 3.612451 3.760920 4.390887 0.000000 6 C 1.508121 2.536707 3.066607 3.761172 1.315683 7 H 1.086983 2.156393 3.455738 4.501564 3.170775 8 H 2.156361 1.086984 2.130632 3.170692 4.501361 9 H 2.821056 2.196121 1.076828 2.072287 3.845210 10 H 4.481576 3.486434 2.091113 1.073286 4.923252 11 H 3.486387 4.481355 4.528003 4.923293 1.073279 12 H 2.196096 2.821018 3.437814 3.845650 2.072335 13 H 2.766578 3.937624 3.956160 4.745553 1.074603 14 H 3.937883 2.766620 2.092474 1.074596 4.745661 15 H 1.084971 2.169863 2.764492 3.989022 2.634221 16 H 2.169864 1.084972 2.137839 2.634256 3.988804 6 7 8 9 10 6 C 0.000000 7 H 2.130616 0.000000 8 H 3.455614 2.427488 0.000000 9 H 3.437676 3.793842 2.558428 0.000000 10 H 4.528243 5.441520 4.079259 2.415491 0.000000 11 H 2.091129 4.079317 5.441327 4.679589 5.364749 12 H 1.076838 2.558337 3.793772 4.062887 4.680026 13 H 2.092505 3.466813 4.676884 3.742808 5.165638 14 H 3.956481 4.677111 3.466698 3.042120 1.824442 15 H 2.137831 1.751011 2.495707 2.615656 4.695286 16 H 2.764360 2.495738 1.751015 3.073160 3.705226 11 12 13 14 15 11 H 0.000000 12 H 2.415547 0.000000 13 H 1.824437 3.042171 0.000000 14 H 5.165805 3.743343 5.296439 0.000000 15 H 3.705186 3.073165 2.446387 4.549059 0.000000 16 H 4.695073 2.615590 4.548835 2.446430 3.060361 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 -0.760789 -1.074391 0.150405 2 6 0 0.760593 -1.074385 -0.150326 3 6 0 1.459973 0.109933 0.468395 4 6 0 2.187228 0.985707 -0.191213 5 6 0 -2.186978 0.985957 0.191170 6 6 0 -1.460032 0.109891 -0.468436 7 1 0 -1.188647 -1.991632 -0.246003 8 1 0 1.188426 -1.991606 0.246158 9 1 0 1.333276 0.215147 1.532555 10 1 0 2.665487 1.810440 0.301763 11 1 0 -2.665195 1.810672 -0.301862 12 1 0 -1.333481 0.214872 -1.532647 13 1 0 -2.332501 0.917221 1.253653 14 1 0 2.332865 0.916795 -1.253662 15 1 0 -0.918700 -1.079047 1.223813 16 1 0 0.918505 -1.079129 -1.223734 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7461277 2.1860853 1.7836538 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16860 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09910 -1.04820 -0.97732 -0.86489 Alpha occ. eigenvalues -- -0.75869 -0.75498 -0.64666 -0.63627 -0.60000 Alpha occ. eigenvalues -- -0.59902 -0.55352 -0.52380 -0.50000 -0.47375 Alpha occ. eigenvalues -- -0.46626 -0.36011 -0.35780 Alpha virt. eigenvalues -- 0.19001 0.19676 0.28443 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35709 0.36483 0.37660 Alpha virt. eigenvalues -- 0.38336 0.38907 0.44020 0.50069 0.52809 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84682 0.90495 0.93238 Alpha virt. eigenvalues -- 0.94760 0.94780 1.01699 1.02387 1.05192 Alpha virt. eigenvalues -- 1.08796 1.09195 1.12181 1.12277 1.14999 Alpha virt. eigenvalues -- 1.19765 1.23011 1.27924 1.30674 1.34603 Alpha virt. eigenvalues -- 1.35057 1.37254 1.40325 1.40430 1.44114 Alpha virt. eigenvalues -- 1.46234 1.48694 1.62140 1.62821 1.65855 Alpha virt. eigenvalues -- 1.72968 1.76955 1.97845 2.18675 2.25567 Alpha virt. eigenvalues -- 2.49061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458733 0.248453 -0.090301 0.000848 -0.078344 0.266998 2 C 0.248453 5.458730 0.267012 -0.078332 0.000847 -0.090338 3 C -0.090301 0.267012 5.266740 0.549040 0.000696 0.001773 4 C 0.000848 -0.078332 0.549040 5.187634 -0.000064 0.000694 5 C -0.078344 0.000847 0.000696 -0.000064 5.187627 0.549041 6 C 0.266998 -0.090338 0.001773 0.000694 0.549041 5.266791 7 H 0.387711 -0.045027 0.003923 -0.000049 0.000531 -0.048819 8 H -0.045031 0.387706 -0.048819 0.000530 -0.000049 0.003925 9 H -0.000407 -0.041282 0.398155 -0.040209 0.000060 0.000186 10 H -0.000071 0.002630 -0.051144 0.396376 0.000004 0.000006 11 H 0.002631 -0.000071 0.000006 0.000004 0.396373 -0.051143 12 H -0.041283 -0.000407 0.000186 0.000060 -0.040200 0.398154 13 H -0.001961 0.000001 0.000027 0.000000 0.399972 -0.055065 14 H 0.000001 -0.001961 -0.055067 0.399972 0.000000 0.000027 15 H 0.391225 -0.041194 -0.001258 0.000080 0.001953 -0.050531 16 H -0.041194 0.391221 -0.050533 0.001954 0.000081 -0.001259 7 8 9 10 11 12 1 C 0.387711 -0.045031 -0.000407 -0.000071 0.002631 -0.041283 2 C -0.045027 0.387706 -0.041282 0.002630 -0.000071 -0.000407 3 C 0.003923 -0.048819 0.398155 -0.051144 0.000006 0.000186 4 C -0.000049 0.000530 -0.040209 0.396376 0.000004 0.000060 5 C 0.000531 -0.000049 0.000060 0.000004 0.396373 -0.040200 6 C -0.048819 0.003925 0.000186 0.000006 -0.051143 0.398154 7 H 0.503813 -0.001410 -0.000024 0.000001 -0.000064 -0.000155 8 H -0.001410 0.503821 -0.000154 -0.000064 0.000001 -0.000024 9 H -0.000024 -0.000154 0.461041 -0.002166 0.000001 0.000019 10 H 0.000001 -0.000064 -0.002166 0.467183 0.000000 0.000001 11 H -0.000064 0.000001 0.000001 0.000000 0.467186 -0.002165 12 H -0.000155 -0.000024 0.000019 0.000001 -0.002165 0.461031 13 H 0.000080 0.000000 0.000028 0.000000 -0.021822 0.002328 14 H 0.000000 0.000080 0.002328 -0.021821 0.000000 0.000028 15 H -0.023234 -0.001294 0.001947 0.000001 0.000056 0.002269 16 H -0.001294 -0.023233 0.002269 0.000056 0.000001 0.001947 13 14 15 16 1 C -0.001961 0.000001 0.391225 -0.041194 2 C 0.000001 -0.001961 -0.041194 0.391221 3 C 0.000027 -0.055067 -0.001258 -0.050533 4 C 0.000000 0.399972 0.000080 0.001954 5 C 0.399972 0.000000 0.001953 0.000081 6 C -0.055065 0.000027 -0.050531 -0.001259 7 H 0.000080 0.000000 -0.023234 -0.001294 8 H 0.000000 0.000080 -0.001294 -0.023233 9 H 0.000028 0.002328 0.001947 0.002269 10 H 0.000000 -0.021821 0.000001 0.000056 11 H -0.021822 0.000000 0.000056 0.000001 12 H 0.002328 0.000028 0.002269 0.001947 13 H 0.472011 0.000000 0.002358 0.000004 14 H 0.000000 0.472010 0.000004 0.002358 15 H 0.002358 0.000004 0.501014 0.002908 16 H 0.000004 0.002358 0.002908 0.501023 Mulliken atomic charges: 1 1 C -0.458006 2 C -0.457988 3 C -0.190435 4 C -0.418538 5 C -0.418527 6 C -0.190442 7 H 0.224016 8 H 0.224016 9 H 0.218208 10 H 0.209008 11 H 0.209007 12 H 0.218213 13 H 0.202040 14 H 0.202041 15 H 0.213696 16 H 0.213693 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020294 2 C -0.020279 3 C 0.027773 4 C -0.007489 5 C -0.007481 6 C 0.027771 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7349 YY= -38.3903 ZZ= -36.3689 XY= 0.0004 XZ= -0.6203 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9035 YY= 0.4411 ZZ= 2.4624 XY= 0.0004 XZ= -0.6203 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 YYY= -1.2410 ZZZ= -0.0003 XYY= -0.0011 XXY= 8.2210 XXZ= -0.0016 XZZ= -0.0006 YZZ= 0.8681 YYZ= 0.0006 XYZ= 0.3107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3393 YYYY= -250.2406 ZZZZ= -92.9408 XXXY= 0.0065 XXXZ= -8.4611 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= -3.2527 ZZZY= 0.0016 XXYY= -136.6825 XXZZ= -121.0513 YYZZ= -59.6593 XXYZ= 0.0009 YYXZ= 3.8714 ZZXY= -0.0004 N-N= 2.187371911760D+02 E-N=-9.757254396549D+02 KE= 2.312795786318D+02 1|1|UNPC-CHWS-LAP72|FOpt|RHF|3-21G|C6H10|ECM10|27-Nov-2012|0||# opt hf /3-21g geom=connectivity||hexadiene opt gauche C2 2||0,1|C,-0.07581617 14,1.555781896,-0.0340114676|C,0.7796794944,0.7056916689,0.9409328467| C,0.5652422547,1.1063769888,2.3789956224|C,1.5163146026,1.4793863411,3 .2080238268|C,-0.4987889737,4.0107614707,0.2396255862|C,0.3189279898,3 .0111536658,-0.0116604529|H,0.0572081906,1.1628680792,-1.0387277226|H, 0.5070554901,-0.338940446,0.8146223995|H,-0.4558699735,1.0721065686,2. 7191636101|H,1.3063939227,1.7524222372,4.2245511695|H,-0.163351681,5.0 302760805,0.2400750678|H,1.3560177852,3.2102360548,-0.2223529573|H,-1. 5387408742,3.8516716667,0.4586283183|H,2.545809186,1.5305366187,2.9042 468994|H,-1.1256741689,1.4522996202,0.2194692584|H,1.8288226567,0.8018 06789,0.6816573053||Version=EM64W-G09RevC.01|State=1-A|HF=-231.691667| RMSD=2.180e-009|RMSF=3.274e-005|Dipole=-0.0113959,-0.1172488,-0.092300 1|Quadrupole=1.5688423,-0.6010876,-0.9677548,0.5905522,-0.9040348,1.10 75476|PG=C01 [X(C6H10)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 3 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 16:27:55 2012.