Entering Link 1 = C:\G09W\l1.exe PID= 688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Nov-2011 ****************************************** %mem=250MB %chk=D:\3rdyearlab\react_gauche4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.51715 3.53532 1.50622 C -2.71768 3.13111 0.52872 H -3.18541 4.21708 2.30078 H -4.56472 3.21551 1.58688 H -3.04942 2.44937 -0.26586 C -1.24876 3.57955 0.41561 H -1.11726 4.1473 -0.48176 H -0.9944 4.18437 1.26083 C -0.33521 2.34037 0.37756 H 0.68541 2.65195 0.29919 H -0.46688 1.7725 1.27483 C -0.7011 1.47004 -0.8391 C 0.16806 1.17363 -1.79553 H -1.74026 1.11479 -0.8504 H -0.09289 0.55296 -2.66321 H 1.20722 1.52887 -1.78422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(9,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -116.22 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 3.78 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 123.78 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 63.7804 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -176.2196 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -56.2196 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -179.9876 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -59.9876 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 60.0124 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0124 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.9876 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.9876 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -59.9876 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0124 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -179.9876 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 120.82 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -59.1787 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 0.82 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -179.1787 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -119.18 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 60.8213 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.517153 3.535321 1.506216 2 6 0 -2.717677 3.131113 0.528716 3 1 0 -3.185410 4.217082 2.300785 4 1 0 -4.564720 3.215512 1.586881 5 1 0 -3.049425 2.449368 -0.265863 6 6 0 -1.248762 3.579551 0.415610 7 1 0 -1.117259 4.147302 -0.481756 8 1 0 -0.994395 4.184368 1.260827 9 6 0 -0.335213 2.340366 0.377558 10 1 0 0.685412 2.651947 0.299189 11 1 0 -0.466877 1.772500 1.274827 12 6 0 -0.701104 1.470039 -0.839100 13 6 0 0.168056 1.173628 -1.795527 14 1 0 -1.740263 1.114788 -0.850403 15 1 0 -0.092888 0.552961 -2.663208 16 1 0 1.207216 1.528875 -1.784222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 C 2.517335 1.540000 2.776858 3.535531 2.232511 7 H 3.175854 2.148263 3.467658 4.127043 2.581251 8 H 2.616445 2.148263 2.425516 3.713787 3.092597 9 C 3.581415 2.514809 3.917205 4.485206 2.791562 10 H 4.460809 3.444314 4.630259 5.435038 3.782767 11 H 3.530619 2.732877 3.797235 4.355684 3.082439 12 C 4.206665 2.949009 4.855605 4.884627 2.608121 13 C 5.482689 4.190622 6.106400 6.165156 3.784121 14 H 3.817063 2.631135 4.652167 4.281466 1.958748 15 H 6.164752 4.870808 6.901500 6.719354 4.252615 16 H 6.096923 4.829248 6.573348 6.893789 4.612127 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468924 2.468768 1.070000 0.000000 11 H 2.148263 3.024611 2.468923 1.070000 1.747303 12 C 2.514809 2.732877 3.444314 1.540000 2.148263 13 C 3.561596 3.495821 4.444902 2.517311 2.615515 14 H 2.814146 3.117719 3.799465 2.232508 3.093270 15 H 4.469386 4.327511 5.421982 3.535505 3.713124 16 H 3.882829 3.735741 4.601202 2.776850 2.423669 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.192000 1.325916 0.000000 14 H 2.563338 1.098263 2.130353 0.000000 15 H 4.139477 2.130336 1.098267 2.513117 0.000000 16 H 3.495672 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742324 -0.397363 0.135253 2 6 0 -1.458216 -0.456802 -0.189686 3 1 0 -3.286593 0.551541 0.232939 4 1 0 -3.347827 -1.293023 0.328491 5 1 0 -0.913951 -1.405707 -0.287390 6 6 0 -0.609169 0.799106 -0.460641 7 1 0 -0.280804 0.794758 -1.479001 8 1 0 -1.198285 1.673782 -0.279579 9 6 0 0.615164 0.802389 0.473489 10 1 0 1.204971 1.675110 0.285379 11 1 0 0.286799 0.806518 1.491850 12 6 0 1.463215 -0.456335 0.212678 13 6 0 2.731958 -0.399368 -0.168240 14 1 0 0.931995 -1.404991 0.367725 15 1 0 3.336749 -1.297039 -0.354258 16 1 0 3.263180 0.549288 -0.323283 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8918209 1.6794022 1.5405090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0533151336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683282936 A.U. after 11 cycles Convg = 0.5772D-08 -V/T = 2.0028 ********************************************************************** 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 -- -11.17899 -11.17874 -11.16606 -11.16582 -11.16565 Alpha occ. eigenvalues -- -11.16551 -1.09840 -1.04288 -0.97478 -0.85889 Alpha occ. eigenvalues -- -0.77924 -0.73248 -0.65069 -0.64006 -0.60626 Alpha occ. eigenvalues -- -0.56638 -0.55514 -0.53005 -0.52310 -0.46542 Alpha occ. eigenvalues -- -0.45025 -0.37012 -0.35488 Alpha virt. eigenvalues -- 0.17957 0.19231 0.26824 0.29661 0.30674 Alpha virt. eigenvalues -- 0.32327 0.32867 0.34285 0.35446 0.37789 Alpha virt. eigenvalues -- 0.37900 0.41743 0.44314 0.48245 0.53513 Alpha virt. eigenvalues -- 0.57751 0.61753 0.85611 0.91373 0.94411 Alpha virt. eigenvalues -- 0.94598 0.98549 1.01123 1.01789 1.02201 Alpha virt. eigenvalues -- 1.09333 1.09642 1.11023 1.11573 1.12452 Alpha virt. eigenvalues -- 1.20062 1.21598 1.24583 1.29595 1.31377 Alpha virt. eigenvalues -- 1.34642 1.37245 1.39806 1.42070 1.43981 Alpha virt. eigenvalues -- 1.44808 1.48681 1.60589 1.65656 1.69689 Alpha virt. eigenvalues -- 1.72466 1.74644 1.99859 2.07477 2.33665 Alpha virt. eigenvalues -- 2.48892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186170 0.545931 0.397357 0.391674 -0.034742 -0.078547 2 C 0.545931 5.293504 -0.051847 -0.048831 0.392515 0.277374 3 H 0.397357 -0.051847 0.473541 -0.023160 0.001853 -0.002401 4 H 0.391674 -0.048831 -0.023160 0.474994 -0.001621 0.002517 5 H -0.034742 0.392515 0.001853 -0.001621 0.453877 -0.038901 6 C -0.078547 0.277374 -0.002401 0.002517 -0.038901 5.461656 7 H 0.000460 -0.045995 0.000108 -0.000058 0.000312 0.382136 8 H 0.001660 -0.047704 0.002099 0.000051 0.001875 0.392321 9 C 0.001490 -0.094290 0.000067 -0.000078 -0.001731 0.240443 10 H -0.000040 0.003947 -0.000003 0.000001 -0.000039 -0.040060 11 H 0.000757 0.000176 0.000038 -0.000009 0.000448 -0.047997 12 C 0.000222 -0.006040 -0.000003 0.000003 0.000435 -0.094971 13 C -0.000002 0.000234 0.000000 0.000000 0.000217 0.001407 14 H 0.000189 0.000201 -0.000001 -0.000006 0.001466 -0.001364 15 H 0.000000 0.000004 0.000000 0.000000 -0.000006 -0.000078 16 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000077 7 8 9 10 11 12 1 C 0.000460 0.001660 0.001490 -0.000040 0.000757 0.000222 2 C -0.045995 -0.047704 -0.094290 0.003947 0.000176 -0.006040 3 H 0.000108 0.002099 0.000067 -0.000003 0.000038 -0.000003 4 H -0.000058 0.000051 -0.000078 0.000001 -0.000009 0.000003 5 H 0.000312 0.001875 -0.001731 -0.000039 0.000448 0.000435 6 C 0.382136 0.392321 0.240443 -0.040060 -0.047997 -0.094971 7 H 0.494303 -0.020606 -0.047996 -0.000782 0.003422 0.000136 8 H -0.020606 0.487330 -0.040002 -0.002030 -0.000756 0.003979 9 C -0.047996 -0.040002 5.461200 0.392665 0.382323 0.277836 10 H -0.000782 -0.002030 0.392665 0.486796 -0.020630 -0.047573 11 H 0.003422 -0.000756 0.382323 -0.020630 0.494528 -0.045855 12 C 0.000136 0.003979 0.277836 -0.047573 -0.045855 5.294210 13 C 0.000883 -0.000039 -0.078835 0.001641 0.000684 0.545184 14 H 0.000404 -0.000045 -0.038909 0.001875 0.000165 0.392729 15 H -0.000009 0.000001 0.002512 0.000051 -0.000058 -0.048781 16 H 0.000046 -0.000003 -0.002426 0.002113 0.000099 -0.051816 13 14 15 16 1 C -0.000002 0.000189 0.000000 0.000000 2 C 0.000234 0.000201 0.000004 -0.000003 3 H 0.000000 -0.000001 0.000000 0.000000 4 H 0.000000 -0.000006 0.000000 0.000000 5 H 0.000217 0.001466 -0.000006 0.000000 6 C 0.001407 -0.001364 -0.000078 0.000077 7 H 0.000883 0.000404 -0.000009 0.000046 8 H -0.000039 -0.000045 0.000001 -0.000003 9 C -0.078835 -0.038909 0.002512 -0.002426 10 H 0.001641 0.001875 0.000051 0.002113 11 H 0.000684 0.000165 -0.000058 0.000099 12 C 0.545184 0.392729 -0.048781 -0.051816 13 C 5.186445 -0.034791 0.391659 0.397324 14 H -0.034791 0.454469 -0.001637 0.001856 15 H 0.391659 -0.001637 0.474783 -0.023141 16 H 0.397324 0.001856 -0.023141 0.473389 Mulliken atomic charges: 1 1 C -0.412580 2 C -0.219175 3 H 0.202352 4 H 0.204521 5 H 0.224044 6 C -0.453610 7 H 0.233238 8 H 0.221870 9 C -0.454270 10 H 0.222069 11 H 0.232663 12 C -0.219696 13 C -0.412011 14 H 0.223397 15 H 0.204701 16 H 0.202487 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005708 2 C 0.004869 6 C 0.001498 9 C 0.000462 12 C 0.003702 13 C -0.004824 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.7028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0061 Y= 0.2242 Z= 0.0020 Tot= 0.2243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4559 YY= -36.5925 ZZ= -42.1615 XY= -0.0314 XZ= -1.8051 YZ= -0.1191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6141 YY= 2.4775 ZZ= -3.0915 XY= -0.0314 XZ= -1.8051 YZ= -0.1191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4217 YYY= -1.2490 ZZZ= 0.0572 XYY= 0.0401 XXY= 1.4680 XXZ= -0.5576 XZZ= 0.1737 YZZ= 1.9954 YYZ= 0.1059 XYZ= 0.8190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -839.9140 YYYY= -157.5965 ZZZZ= -81.7795 XXXY= -0.3309 XXXZ= -28.3687 YYYX= -0.1045 YYYZ= -0.2934 ZZZX= -0.8219 ZZZY= -0.0989 XXYY= -159.2955 XXZZ= -182.4196 YYZZ= -43.5070 XXYZ= -0.4587 YYXZ= -3.2739 ZZXY= -0.0149 N-N= 2.160533151336D+02 E-N=-9.700722941106D+02 KE= 2.310387086440D+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 -0.008928114 -0.002341490 0.002544916 2 6 0.002133215 0.008422636 0.002017209 3 1 -0.002348764 -0.010226604 -0.013534295 4 1 0.016434602 0.003429904 -0.003028403 5 1 -0.001892467 0.014412155 0.016189247 6 6 -0.020572439 -0.017335868 0.005135317 7 1 0.002297926 0.005692685 -0.008639165 8 1 0.001173398 0.007765625 0.006746739 9 6 -0.011173130 -0.005593153 -0.024261885 10 1 0.010283488 0.000579095 0.000146497 11 1 -0.000881435 -0.004814331 0.009386735 12 6 0.007987311 -0.001306714 0.004194492 13 6 -0.000809895 -0.004552107 -0.008367083 14 1 0.020947512 0.000445276 -0.005133762 15 1 0.001749396 0.009620481 0.013991376 16 1 -0.016400604 -0.004197591 0.002612065 ------------------------------------------------------------------- Cartesian Forces: Max 0.024261885 RMS 0.009559179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023981830 RMS 0.008868114 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-2.02365229D-02 EMin= 2.36823933D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17428778 RMS(Int)= 0.00710936 Iteration 2 RMS(Cart)= 0.01149450 RMS(Int)= 0.00067359 Iteration 3 RMS(Cart)= 0.00003985 RMS(Int)= 0.00067325 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01623 0.00000 -0.02597 -0.02597 2.47965 R2 2.07542 -0.01685 0.00000 -0.04694 -0.04694 2.02849 R3 2.07542 -0.01690 0.00000 -0.04707 -0.04707 2.02835 R4 2.07542 -0.02009 0.00000 -0.05596 -0.05596 2.01947 R5 2.91018 -0.00883 0.00000 -0.02891 -0.02891 2.88127 R6 2.02201 0.01055 0.00000 0.02687 0.02687 2.04888 R7 2.02201 0.01000 0.00000 0.02547 0.02547 2.04748 R8 2.91018 0.01503 0.00000 0.04920 0.04920 2.95938 R9 2.02201 0.00997 0.00000 0.02539 0.02539 2.04740 R10 2.02201 0.01053 0.00000 0.02684 0.02684 2.04884 R11 2.91018 -0.00897 0.00000 -0.02937 -0.02937 2.88080 R12 2.50562 -0.01627 0.00000 -0.02603 -0.02603 2.47959 R13 2.07542 -0.01991 0.00000 -0.05547 -0.05547 2.01995 R14 2.07542 -0.01691 0.00000 -0.04710 -0.04710 2.02833 R15 2.07542 -0.01685 0.00000 -0.04693 -0.04693 2.02848 A1 2.14180 -0.00262 0.00000 -0.01451 -0.01451 2.12728 A2 2.14183 -0.00111 0.00000 -0.00618 -0.00618 2.13565 A3 1.99956 0.00373 0.00000 0.02069 0.02069 2.02025 A4 2.14180 -0.01038 0.00000 -0.05451 -0.05455 2.08725 A5 2.14183 0.00445 0.00000 0.01852 0.01848 2.16031 A6 1.99956 0.00593 0.00000 0.03599 0.03595 2.03550 A7 1.91063 -0.00480 0.00000 0.00216 0.00024 1.91087 A8 1.91063 -0.00969 0.00000 -0.05282 -0.05233 1.85831 A9 1.91063 0.02398 0.00000 0.10929 0.10865 2.01928 A10 1.91063 0.00236 0.00000 -0.02124 -0.02214 1.88849 A11 1.91063 -0.00633 0.00000 -0.01244 -0.01461 1.89602 A12 1.91063 -0.00552 0.00000 -0.02495 -0.02385 1.88679 A13 1.91063 -0.00548 0.00000 -0.02518 -0.02406 1.88657 A14 1.91063 -0.00616 0.00000 -0.01133 -0.01351 1.89712 A15 1.91063 0.02362 0.00000 0.10773 0.10707 2.01770 A16 1.91063 0.00229 0.00000 -0.02130 -0.02217 1.88846 A17 1.91063 -0.00958 0.00000 -0.05267 -0.05214 1.85849 A18 1.91063 -0.00470 0.00000 0.00276 0.00080 1.91144 A19 2.14180 0.00441 0.00000 0.01837 0.01834 2.16014 A20 1.99956 0.00590 0.00000 0.03579 0.03575 2.03531 A21 2.14183 -0.01031 0.00000 -0.05417 -0.05420 2.08763 A22 2.14180 -0.00109 0.00000 -0.00606 -0.00606 2.13574 A23 2.14183 -0.00265 0.00000 -0.01469 -0.01469 2.12714 A24 1.99956 0.00374 0.00000 0.02075 0.02075 2.02031 D1 -3.14157 0.00045 0.00000 0.01163 0.01137 -3.13020 D2 0.00003 -0.00018 0.00000 -0.00631 -0.00605 -0.00602 D3 0.00000 0.00055 0.00000 0.01353 0.01327 0.01327 D4 -3.14159 -0.00008 0.00000 -0.00441 -0.00415 3.13744 D5 -2.02842 0.00247 0.00000 -0.00553 -0.00500 -2.03343 D6 0.06597 -0.00351 0.00000 -0.06256 -0.06166 0.00432 D7 2.16037 -0.00152 0.00000 -0.05854 -0.05944 2.10092 D8 1.11318 0.00189 0.00000 -0.02213 -0.02195 1.09123 D9 -3.07561 -0.00409 0.00000 -0.07916 -0.07861 3.12897 D10 -0.98122 -0.00210 0.00000 -0.07514 -0.07639 -1.05761 D11 -3.14138 0.00439 0.00000 0.09512 0.09520 -3.04617 D12 -1.04698 0.00007 0.00000 0.04667 0.04675 -1.00023 D13 1.04741 0.00501 0.00000 0.10907 0.10948 1.15690 D14 1.04741 -0.00054 0.00000 0.03316 0.03297 1.08038 D15 -3.14138 -0.00486 0.00000 -0.01529 -0.01548 3.12633 D16 -1.04698 0.00008 0.00000 0.04712 0.04725 -0.99973 D17 -1.04698 0.00383 0.00000 0.08208 0.08186 -0.96512 D18 1.04741 -0.00049 0.00000 0.03363 0.03341 1.08083 D19 -3.14138 0.00445 0.00000 0.09603 0.09614 -3.04523 D20 2.10871 -0.00154 0.00000 -0.05735 -0.05825 2.05045 D21 -1.03286 -0.00208 0.00000 -0.07289 -0.07412 -1.10698 D22 0.01431 -0.00342 0.00000 -0.06022 -0.05934 -0.04503 D23 -3.12726 -0.00397 0.00000 -0.07576 -0.07521 3.08072 D24 -2.08008 0.00251 0.00000 -0.00357 -0.00305 -2.08313 D25 1.06153 0.00197 0.00000 -0.01911 -0.01891 1.04262 D26 -3.14157 0.00002 0.00000 -0.00227 -0.00203 3.13958 D27 0.00003 -0.00008 0.00000 -0.00410 -0.00386 -0.00384 D28 0.00000 0.00061 0.00000 0.01452 0.01429 0.01428 D29 -3.14159 0.00051 0.00000 0.01269 0.01245 -3.12914 Item Value Threshold Converged? Maximum Force 0.023982 0.000450 NO RMS Force 0.008868 0.000300 NO Maximum Displacement 0.488792 0.001800 NO RMS Displacement 0.167535 0.001200 NO Predicted change in Energy=-1.164609D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.530971 3.643423 1.610293 2 6 0 -2.831621 3.215876 0.585639 3 1 0 -3.092371 4.241816 2.386053 4 1 0 -4.573650 3.417769 1.728582 5 1 0 -3.308083 2.631009 -0.171289 6 6 0 -1.351622 3.521160 0.382861 7 1 0 -1.223987 4.109766 -0.518686 8 1 0 -1.043956 4.125396 1.227944 9 6 0 -0.405754 2.275457 0.305238 10 1 0 0.616454 2.631524 0.258949 11 1 0 -0.521147 1.694325 1.213238 12 6 0 -0.604347 1.371907 -0.906424 13 6 0 0.316137 1.160691 -1.817363 14 1 0 -1.551132 0.882651 -0.988876 15 1 0 0.152599 0.517979 -2.661309 16 1 0 1.282989 1.623971 -1.764318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312175 0.000000 3 H 1.073429 2.088549 0.000000 4 H 1.073355 2.093262 1.818107 0.000000 5 H 2.061237 1.068656 3.030055 2.414573 0.000000 6 C 2.504217 1.524701 2.749969 3.493297 2.219728 7 H 3.173673 2.145474 3.456270 4.092592 2.578926 8 H 2.561979 2.106069 2.356008 3.634572 3.052428 9 C 3.652599 2.616838 3.926101 4.549961 2.962602 10 H 4.477857 3.512465 4.568697 5.451163 3.948049 11 H 3.607725 2.836774 3.804787 4.433805 3.249816 12 C 4.478702 3.253800 5.026633 5.184995 3.071798 13 C 5.719530 4.461679 6.227356 6.448112 4.243390 14 H 4.277535 3.092360 5.004953 4.790305 2.609996 15 H 6.448540 5.169804 7.062057 7.072295 4.758299 16 H 6.216140 4.998647 6.574379 7.051119 4.962842 6 7 8 9 10 6 C 0.000000 7 H 1.084220 0.000000 8 H 1.083478 1.755953 0.000000 9 C 1.566035 2.170954 2.163553 0.000000 10 H 2.163361 2.485385 2.434659 1.083436 0.000000 11 H 2.171760 3.054161 2.486695 1.084202 1.755888 12 C 2.615332 2.833754 3.511478 1.524456 2.105964 13 C 3.632384 3.571496 4.462423 2.503850 2.562149 14 H 2.980470 3.277556 3.960671 2.219580 3.051894 15 H 4.533072 4.403039 5.437967 3.492977 3.634576 16 H 3.892413 3.743755 4.541523 2.749427 2.356489 11 12 13 14 15 11 H 0.000000 12 C 2.145656 0.000000 13 C 3.189098 1.312141 0.000000 14 H 2.563005 1.068912 2.061648 0.000000 15 H 4.104855 2.093271 1.073345 2.415101 0.000000 16 H 3.482197 2.088434 1.073426 3.030365 1.818129 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 -2.860240 -0.296906 0.150960 2 6 0 -1.609198 -0.461579 -0.209011 3 1 0 -3.280947 0.677793 0.309758 4 1 0 -3.526804 -1.123612 0.306979 5 1 0 -1.231161 -1.448527 -0.367274 6 6 0 -0.636424 0.688652 -0.444371 7 1 0 -0.326169 0.693076 -1.483243 8 1 0 -1.187551 1.601406 -0.251850 9 6 0 0.642261 0.692348 0.459741 10 1 0 1.192591 1.604085 0.260480 11 1 0 0.333152 0.703607 1.498884 12 6 0 1.614832 -0.458892 0.230131 13 6 0 2.849448 -0.298938 -0.184417 14 1 0 1.251077 -1.442005 0.439282 15 1 0 3.516111 -1.126194 -0.336991 16 1 0 3.255631 0.672269 -0.394216 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3234992 1.5192979 1.4317175 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8626338471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689422336 A.U. after 12 cycles Convg = 0.4467D-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 -0.002917387 0.001148657 0.005190859 2 6 0.012260978 -0.002915641 -0.004236185 3 1 0.000795623 0.000435335 0.000837972 4 1 -0.000191691 -0.000197213 -0.001231366 5 1 -0.001893312 -0.003322200 -0.004192531 6 6 -0.004928755 -0.003698066 0.001586852 7 1 0.000376621 -0.000119151 -0.000988262 8 1 0.004342107 0.001430387 -0.001279796 9 6 -0.002238759 -0.001409206 -0.005701741 10 1 0.000517228 0.002198725 0.004173469 11 1 -0.000607180 -0.000087711 0.000777200 12 6 -0.004291612 0.008537945 0.009152407 13 6 0.003907780 -0.000258376 -0.004677849 14 1 -0.005136831 -0.001896468 -0.000147941 15 1 -0.000905632 -0.000655217 0.000543802 16 1 0.000910821 0.000808200 0.000193111 ------------------------------------------------------------------- Cartesian Forces: Max 0.012260978 RMS 0.003598047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012108410 RMS 0.003517620 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= -6.14D-03 DEPred=-1.16D-02 R= 5.27D-01 SS= 1.41D+00 RLast= 3.85D-01 DXNew= 5.0454D-01 1.1538D+00 Trust test= 5.27D-01 RLast= 3.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00258 0.01408 0.01413 Eigenvalues --- 0.03069 0.03069 0.03069 0.03071 0.03674 Eigenvalues --- 0.03884 0.05276 0.05361 0.09654 0.09724 Eigenvalues --- 0.13064 0.13134 0.15671 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.21803 0.22000 Eigenvalues --- 0.22071 0.25473 0.27003 0.28519 0.29915 Eigenvalues --- 0.33451 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.36758 0.37223 0.37230 0.37230 0.38132 Eigenvalues --- 0.60481 0.61793 RFO step: Lambda=-1.68555208D-03 EMin= 2.36697251D-03 Quartic linear search produced a step of -0.26563. Iteration 1 RMS(Cart)= 0.11281743 RMS(Int)= 0.00251605 Iteration 2 RMS(Cart)= 0.00423044 RMS(Int)= 0.00007039 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00007036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47965 0.00543 0.00690 -0.00334 0.00356 2.48321 R2 2.02849 0.00117 0.01247 -0.01505 -0.00258 2.02591 R3 2.02835 0.00009 0.01250 -0.01744 -0.00494 2.02341 R4 2.01947 0.00563 0.01486 -0.00878 0.00608 2.02555 R5 2.88127 -0.00733 0.00768 -0.02956 -0.02188 2.85939 R6 2.04888 0.00080 -0.00714 0.01169 0.00455 2.05343 R7 2.04748 0.00103 -0.00677 0.01162 0.00485 2.05233 R8 2.95938 -0.01071 -0.01307 -0.00923 -0.02230 2.93707 R9 2.04740 0.00103 -0.00674 0.01159 0.00484 2.05224 R10 2.04884 0.00076 -0.00713 0.01160 0.00447 2.05332 R11 2.88080 -0.00718 0.00780 -0.02935 -0.02154 2.85926 R12 2.47959 0.00550 0.00691 -0.00328 0.00363 2.48322 R13 2.01995 0.00543 0.01473 -0.00903 0.00570 2.02565 R14 2.02833 0.00010 0.01251 -0.01742 -0.00491 2.02341 R15 2.02848 0.00118 0.01247 -0.01504 -0.00257 2.02591 A1 2.12728 0.00038 0.00386 -0.00339 0.00046 2.12774 A2 2.13565 -0.00136 0.00164 -0.00839 -0.00675 2.12890 A3 2.02025 0.00098 -0.00550 0.01179 0.00629 2.02653 A4 2.08725 0.00027 0.01449 -0.01763 -0.00316 2.08409 A5 2.16031 0.00078 -0.00491 0.00937 0.00444 2.16475 A6 2.03550 -0.00105 -0.00955 0.00840 -0.00116 2.03434 A7 1.91087 0.00308 -0.00006 -0.00341 -0.00354 1.90733 A8 1.85831 0.00722 0.01390 0.02709 0.04097 1.89927 A9 2.01928 -0.01211 -0.02886 -0.00319 -0.03204 1.98724 A10 1.88849 -0.00198 0.00588 -0.00582 0.00022 1.88871 A11 1.89602 0.00312 0.00388 -0.01109 -0.00702 1.88900 A12 1.88679 0.00107 0.00633 -0.00319 0.00320 1.88999 A13 1.88657 0.00103 0.00639 -0.00350 0.00295 1.88952 A14 1.89712 0.00307 0.00359 -0.01094 -0.00716 1.88997 A15 2.01770 -0.01199 -0.02844 -0.00334 -0.03177 1.98594 A16 1.88846 -0.00196 0.00589 -0.00587 0.00016 1.88862 A17 1.85849 0.00719 0.01385 0.02717 0.04099 1.89948 A18 1.91144 0.00307 -0.00021 -0.00312 -0.00338 1.90805 A19 2.16014 0.00080 -0.00487 0.00941 0.00451 2.16464 A20 2.03531 -0.00100 -0.00950 0.00859 -0.00093 2.03438 A21 2.08763 0.00020 0.01440 -0.01784 -0.00347 2.08417 A22 2.13574 -0.00134 0.00161 -0.00827 -0.00666 2.12908 A23 2.12714 0.00038 0.00390 -0.00349 0.00041 2.12754 A24 2.02031 0.00097 -0.00551 0.01177 0.00625 2.02656 D1 -3.13020 -0.00032 -0.00302 -0.00950 -0.01245 3.14053 D2 -0.00602 -0.00011 0.00161 0.00071 0.00225 -0.00378 D3 0.01327 -0.00054 -0.00353 -0.01405 -0.01751 -0.00424 D4 3.13744 -0.00033 0.00110 -0.00384 -0.00281 3.13464 D5 -2.03343 -0.00219 0.00133 -0.00325 -0.00206 -2.03548 D6 0.00432 0.00099 0.01638 0.00294 0.01927 0.02358 D7 2.10092 0.00009 0.01579 0.01661 0.03244 2.13336 D8 1.09123 -0.00197 0.00583 0.00644 0.01224 1.10346 D9 3.12897 0.00121 0.02088 0.01263 0.03356 -3.12066 D10 -1.05761 0.00031 0.02029 0.02630 0.04673 -1.01088 D11 -3.04617 -0.00076 -0.02529 -0.07926 -0.10445 3.13256 D12 -1.00023 -0.00086 -0.01242 -0.09407 -0.10653 -1.10676 D13 1.15690 -0.00302 -0.02908 -0.10937 -0.13837 1.01853 D14 1.08038 0.00143 -0.00876 -0.06355 -0.07235 1.00803 D15 3.12633 0.00132 0.00411 -0.07835 -0.07442 3.05190 D16 -0.99973 -0.00084 -0.01255 -0.09366 -0.10626 -1.10600 D17 -0.96512 0.00150 -0.02175 -0.04891 -0.07055 -1.03567 D18 1.08083 0.00139 -0.00888 -0.06371 -0.07263 1.00820 D19 -3.04523 -0.00077 -0.02554 -0.07902 -0.10447 3.13348 D20 2.05045 0.00016 0.01547 0.03021 0.04572 2.09618 D21 -1.10698 0.00042 0.01969 0.04170 0.06152 -1.04546 D22 -0.04503 0.00107 0.01576 0.01702 0.03275 -0.01228 D23 3.08072 0.00133 0.01998 0.02852 0.04855 3.12927 D24 -2.08313 -0.00212 0.00081 0.01068 0.01135 -2.07178 D25 1.04262 -0.00186 0.00502 0.02217 0.02715 1.06977 D26 3.13958 -0.00029 0.00054 -0.00220 -0.00173 3.13785 D27 -0.00384 -0.00006 0.00103 0.00269 0.00365 -0.00019 D28 0.01428 -0.00054 -0.00379 -0.01426 -0.01798 -0.00370 D29 -3.12914 -0.00031 -0.00331 -0.00936 -0.01260 3.14145 Item Value Threshold Converged? Maximum Force 0.012108 0.000450 NO RMS Force 0.003518 0.000300 NO Maximum Displacement 0.354606 0.001800 NO RMS Displacement 0.113853 0.001200 NO Predicted change in Energy=-8.404726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.535093 3.564934 1.534546 2 6 0 -2.760799 3.193089 0.540086 3 1 0 -3.167362 4.159367 2.347406 4 1 0 -4.570187 3.294571 1.578991 5 1 0 -3.170338 2.597945 -0.251746 6 6 0 -1.296162 3.555524 0.425985 7 1 0 -1.146642 4.171492 -0.456621 8 1 0 -1.010038 4.136462 1.297846 9 6 0 -0.350174 2.326313 0.327045 10 1 0 0.670062 2.688192 0.240102 11 1 0 -0.431523 1.758342 1.249771 12 6 0 -0.648507 1.419613 -0.846936 13 6 0 0.209872 1.150353 -1.804769 14 1 0 -1.626322 0.981489 -0.877831 15 1 0 -0.035051 0.500458 -2.619718 16 1 0 1.197803 1.566575 -1.813625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314058 0.000000 3 H 1.072063 2.089351 0.000000 4 H 1.070743 2.088900 1.818311 0.000000 5 H 2.063723 1.071875 3.032101 2.407584 0.000000 6 C 2.498361 1.513123 2.749159 3.480914 2.211066 7 H 3.168178 2.134526 3.456301 4.078402 2.571647 8 H 2.599726 2.128219 2.399198 3.669126 3.071671 9 C 3.624355 2.570565 3.921543 4.507040 2.891731 10 H 4.486379 3.480765 4.618540 5.442475 3.872819 11 H 3.602362 2.826248 3.801912 4.426841 3.234283 12 C 4.313494 3.087204 4.904559 4.977968 2.846462 13 C 5.568302 4.300698 6.140068 6.236703 3.991644 14 H 4.017107 2.861591 4.782872 4.478019 2.321399 15 H 6.236923 4.966320 6.918910 6.782602 4.453848 16 H 6.132209 4.884265 6.564405 6.911261 4.752246 6 7 8 9 10 6 C 0.000000 7 H 1.086630 0.000000 8 H 1.086047 1.760125 0.000000 9 C 1.554233 2.157122 2.157432 0.000000 10 H 2.157047 2.446634 2.457447 1.086000 0.000000 11 H 2.157796 3.040799 2.447947 1.086569 1.759984 12 C 2.569416 2.823707 3.480238 1.513056 2.128278 13 C 3.609605 3.575600 4.475628 2.498232 2.599657 14 H 2.904237 3.253248 3.881652 2.211070 3.071805 15 H 4.494456 4.403534 5.433086 3.480871 3.669050 16 H 3.897644 3.758121 4.600014 2.748800 2.398818 11 12 13 14 15 11 H 0.000000 12 C 2.134947 0.000000 13 C 3.179819 1.314062 0.000000 14 H 2.560807 1.071928 2.063816 0.000000 15 H 4.088082 2.089003 1.070744 2.407843 0.000000 16 H 3.475036 2.089245 1.072067 3.032115 1.818329 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 -2.783259 -0.378201 0.154284 2 6 0 -1.524826 -0.446330 -0.217810 3 1 0 -3.270871 0.559336 0.334780 4 1 0 -3.382095 -1.255068 0.292093 5 1 0 -1.077009 -1.405463 -0.386454 6 6 0 -0.639287 0.761309 -0.434540 7 1 0 -0.338044 0.802785 -1.477754 8 1 0 -1.208843 1.658286 -0.209737 9 6 0 0.643756 0.765643 0.442627 10 1 0 1.212658 1.660731 0.209038 11 1 0 0.343519 0.816683 1.485645 12 6 0 1.528981 -0.443747 0.235048 13 6 0 2.775179 -0.380769 -0.177001 14 1 0 1.091034 -1.399715 0.443275 15 1 0 3.373756 -1.258600 -0.309703 16 1 0 3.252635 0.553597 -0.396829 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3874738 1.6144312 1.4949204 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7111565033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690584126 A.U. after 12 cycles Convg = 0.2279D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001060326 0.000061277 0.001418756 2 6 0.004690170 -0.000506438 0.001279493 3 1 0.000797250 0.001127042 0.001458940 4 1 -0.002019240 -0.000715645 -0.000143523 5 1 -0.000787559 -0.000279958 -0.002564103 6 6 -0.001104417 -0.000029111 -0.001534545 7 1 0.000094364 -0.000088277 0.000340965 8 1 0.000195024 0.000735708 -0.002001690 9 6 -0.001079936 -0.001592872 0.000323154 10 1 -0.000705683 -0.001064930 0.001641193 11 1 0.000197654 0.000265021 -0.000187274 12 6 0.000682018 0.004425989 0.001956606 13 6 0.000897974 -0.000226338 -0.001483809 14 1 -0.001857799 -0.001635865 0.000925598 15 1 -0.000765331 -0.001307401 -0.001518659 16 1 0.001825838 0.000831798 0.000088898 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690170 RMS 0.001458333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003547765 RMS 0.001108303 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= -1.16D-03 DEPred=-8.40D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 3.29D-01 DXNew= 8.4853D-01 9.8646D-01 Trust test= 1.38D+00 RLast= 3.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00269 0.01406 0.01425 Eigenvalues --- 0.03069 0.03069 0.03069 0.03075 0.03869 Eigenvalues --- 0.04137 0.05332 0.05422 0.09333 0.09610 Eigenvalues --- 0.12869 0.13092 0.15775 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16018 0.21146 0.22000 Eigenvalues --- 0.22033 0.23671 0.27020 0.28519 0.30210 Eigenvalues --- 0.33634 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.34724 0.36964 0.37230 0.37230 0.37607 Eigenvalues --- 0.60294 0.60481 RFO step: Lambda=-1.41388331D-03 EMin= 2.35393939D-03 Quartic linear search produced a step of -0.10515. Iteration 1 RMS(Cart)= 0.07591215 RMS(Int)= 0.00207260 Iteration 2 RMS(Cart)= 0.00376978 RMS(Int)= 0.00002569 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00002526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48321 0.00355 -0.00037 0.00822 0.00785 2.49106 R2 2.02591 0.00200 0.00027 0.00862 0.00889 2.03480 R3 2.02341 0.00213 0.00052 0.00843 0.00895 2.03237 R4 2.02555 0.00235 -0.00064 0.01217 0.01153 2.03709 R5 2.85939 -0.00138 0.00230 -0.00669 -0.00439 2.85500 R6 2.05343 -0.00031 -0.00048 -0.00202 -0.00250 2.05094 R7 2.05233 -0.00116 -0.00051 -0.00385 -0.00437 2.04797 R8 2.93707 -0.00036 0.00235 -0.01008 -0.00773 2.92934 R9 2.05224 -0.00115 -0.00051 -0.00382 -0.00433 2.04791 R10 2.05332 -0.00031 -0.00047 -0.00203 -0.00250 2.05082 R11 2.85926 -0.00138 0.00227 -0.00657 -0.00430 2.85496 R12 2.48322 0.00355 -0.00038 0.00824 0.00786 2.49108 R13 2.02565 0.00234 -0.00060 0.01201 0.01141 2.03706 R14 2.02341 0.00212 0.00052 0.00844 0.00895 2.03237 R15 2.02591 0.00200 0.00027 0.00862 0.00889 2.03480 A1 2.12774 0.00003 -0.00005 0.00139 0.00134 2.12909 A2 2.12890 -0.00031 0.00071 -0.00270 -0.00199 2.12691 A3 2.02653 0.00028 -0.00066 0.00131 0.00065 2.02718 A4 2.08409 -0.00012 0.00033 0.00382 0.00413 2.08822 A5 2.16475 0.00117 -0.00047 0.00417 0.00368 2.16843 A6 2.03434 -0.00105 0.00012 -0.00801 -0.00791 2.02643 A7 1.90733 0.00088 0.00037 0.00693 0.00737 1.91470 A8 1.89927 0.00060 -0.00431 0.01404 0.00970 1.90898 A9 1.98724 -0.00195 0.00337 -0.02218 -0.01877 1.96847 A10 1.88871 -0.00083 -0.00002 -0.00680 -0.00685 1.88186 A11 1.88900 0.00075 0.00074 0.00541 0.00622 1.89522 A12 1.88999 0.00057 -0.00034 0.00289 0.00255 1.89254 A13 1.88952 0.00058 -0.00031 0.00298 0.00266 1.89218 A14 1.88997 0.00071 0.00075 0.00509 0.00591 1.89588 A15 1.98594 -0.00191 0.00334 -0.02184 -0.01846 1.96748 A16 1.88862 -0.00082 -0.00002 -0.00672 -0.00676 1.88186 A17 1.89948 0.00057 -0.00431 0.01383 0.00950 1.90898 A18 1.90805 0.00088 0.00036 0.00694 0.00736 1.91542 A19 2.16464 0.00117 -0.00047 0.00420 0.00370 2.16835 A20 2.03438 -0.00106 0.00010 -0.00795 -0.00787 2.02650 A21 2.08417 -0.00011 0.00036 0.00375 0.00409 2.08825 A22 2.12908 -0.00032 0.00070 -0.00274 -0.00204 2.12704 A23 2.12754 0.00004 -0.00004 0.00144 0.00140 2.12895 A24 2.02656 0.00028 -0.00066 0.00129 0.00063 2.02719 D1 3.14053 0.00015 0.00131 0.00521 0.00654 -3.13611 D2 -0.00378 -0.00012 -0.00024 -0.00689 -0.00715 -0.01092 D3 -0.00424 0.00017 0.00184 0.00458 0.00644 0.00220 D4 3.13464 -0.00010 0.00030 -0.00752 -0.00725 3.12739 D5 -2.03548 -0.00024 0.00022 -0.12782 -0.12764 -2.16313 D6 0.02358 -0.00039 -0.00203 -0.12394 -0.12597 -0.10239 D7 2.13336 -0.00052 -0.00341 -0.12483 -0.12824 2.00512 D8 1.10346 -0.00050 -0.00129 -0.13958 -0.14087 0.96259 D9 -3.12066 -0.00065 -0.00353 -0.13570 -0.13920 3.02333 D10 -1.01088 -0.00078 -0.00491 -0.13659 -0.14147 -1.15235 D11 3.13256 0.00064 0.01098 0.09314 0.10411 -3.04652 D12 -1.10676 0.00036 0.01120 0.08955 0.10075 -1.00601 D13 1.01853 0.00075 0.01455 0.08765 0.10216 1.12069 D14 1.00803 0.00026 0.00761 0.09503 0.10266 1.11069 D15 3.05190 -0.00001 0.00783 0.09144 0.09930 -3.13198 D16 -1.10600 0.00037 0.01117 0.08954 0.10071 -1.00529 D17 -1.03567 0.00053 0.00742 0.09859 0.10602 -0.92965 D18 1.00820 0.00026 0.00764 0.09500 0.10266 1.11086 D19 3.13348 0.00064 0.01099 0.09310 0.10407 -3.04563 D20 2.09618 -0.00044 -0.00481 -0.10493 -0.10974 1.98643 D21 -1.04546 -0.00071 -0.00647 -0.11713 -0.12357 -1.16903 D22 -0.01228 -0.00033 -0.00344 -0.10423 -0.10768 -0.11996 D23 3.12927 -0.00060 -0.00511 -0.11643 -0.12151 3.00776 D24 -2.07178 -0.00017 -0.00119 -0.10811 -0.10935 -2.18113 D25 1.06977 -0.00045 -0.00285 -0.12032 -0.12318 0.94659 D26 3.13785 -0.00011 0.00018 -0.00804 -0.00789 3.12996 D27 -0.00019 -0.00013 -0.00038 -0.00729 -0.00770 -0.00789 D28 -0.00370 0.00016 0.00189 0.00449 0.00640 0.00270 D29 3.14145 0.00014 0.00133 0.00524 0.00659 -3.13514 Item Value Threshold Converged? Maximum Force 0.003548 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.219823 0.001800 NO RMS Displacement 0.076931 0.001200 NO Predicted change in Energy=-9.665770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.498169 3.549105 1.563094 2 6 0 -2.763355 3.214856 0.520979 3 1 0 -3.090017 4.093026 2.397953 4 1 0 -4.541583 3.296294 1.626603 5 1 0 -3.212215 2.674485 -0.296679 6 6 0 -1.299814 3.557083 0.367846 7 1 0 -1.146801 4.104409 -0.556770 8 1 0 -0.992583 4.196938 1.186797 9 6 0 -0.388118 2.303439 0.356633 10 1 0 0.644675 2.631374 0.341786 11 1 0 -0.547849 1.750454 1.276663 12 6 0 -0.645820 1.404892 -0.830236 13 6 0 0.221814 1.188365 -1.798757 14 1 0 -1.604658 0.912847 -0.853416 15 1 0 0.002003 0.531892 -2.621792 16 1 0 1.192029 1.655260 -1.810173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318210 0.000000 3 H 1.076768 2.097838 0.000000 4 H 1.075482 2.095503 1.826693 0.000000 5 H 2.074966 1.077980 3.047661 2.419273 0.000000 6 C 2.502288 1.510802 2.759239 3.487341 2.208586 7 H 3.214206 2.136842 3.536469 4.116396 2.525523 8 H 2.615195 2.131532 2.424238 3.687816 3.073325 9 C 3.560849 2.549400 3.830127 4.455318 2.922330 10 H 4.415538 3.462258 4.506904 5.384250 3.909616 11 H 3.467214 2.761159 3.634221 4.296743 3.229254 12 C 4.296692 3.096079 4.860182 4.978998 2.912546 13 C 5.541968 4.289414 6.084214 6.234293 4.032039 14 H 4.046574 2.920751 4.784479 4.522924 2.448992 15 H 6.234425 4.972174 6.887679 6.806979 4.508664 16 H 6.079764 4.848883 6.479734 6.883221 4.767268 6 7 8 9 10 6 C 0.000000 7 H 1.085309 0.000000 8 H 1.083737 1.752817 0.000000 9 C 1.550141 2.157174 2.154040 0.000000 10 H 2.153753 2.487292 2.417778 1.083709 0.000000 11 H 2.157616 3.043243 2.488202 1.085247 1.752749 12 C 2.548535 2.759195 3.461818 1.510779 2.131495 13 C 3.552512 3.452383 4.409059 2.502221 2.615915 14 H 2.928548 3.237854 3.914378 2.208604 3.072677 15 H 4.447971 4.283333 5.378393 3.487347 3.688312 16 H 3.817063 3.611021 4.496052 2.758994 2.425556 11 12 13 14 15 11 H 0.000000 12 C 2.137295 0.000000 13 C 3.219709 1.318221 0.000000 14 H 2.521045 1.077968 2.074988 0.000000 15 H 4.121308 2.095586 1.075481 2.419430 0.000000 16 H 3.544685 2.097773 1.076772 3.047625 1.826703 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 -2.767341 -0.348628 0.175373 2 6 0 -1.525023 -0.445882 -0.254588 3 1 0 -3.216827 0.601141 0.410595 4 1 0 -3.391440 -1.214322 0.308545 5 1 0 -1.114505 -1.415923 -0.483795 6 6 0 -0.607785 0.733739 -0.477502 7 1 0 -0.243345 0.725842 -1.499762 8 1 0 -1.162198 1.653186 -0.330100 9 6 0 0.610247 0.736706 0.481313 10 1 0 1.164255 1.655419 0.328124 11 1 0 0.246503 0.734721 1.503785 12 6 0 1.527389 -0.443923 0.263559 13 6 0 2.762787 -0.350242 -0.186688 14 1 0 1.122572 -1.411426 0.512713 15 1 0 3.386677 -1.216429 -0.317617 16 1 0 3.206663 0.597170 -0.441292 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3784603 1.6231548 1.5194854 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9730444042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691350888 A.U. after 11 cycles Convg = 0.3500D-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 -0.000171765 -0.001058984 -0.000545941 2 6 -0.001422756 0.001929982 0.000536837 3 1 -0.000371767 -0.000451497 -0.001593515 4 1 0.001583400 -0.000213419 0.000048952 5 1 0.000512385 0.000965424 0.001491810 6 6 -0.001500712 -0.000022457 0.000770770 7 1 0.000130327 -0.000346989 -0.000376818 8 1 -0.000423480 0.000940655 0.000377387 9 6 0.000368176 -0.000777723 -0.001406747 10 1 0.000941256 -0.000551033 -0.000075315 11 1 -0.000493886 0.000067841 0.000158097 12 6 0.001719503 -0.001700221 -0.000430793 13 6 -0.001143933 0.000019043 -0.000180122 14 1 0.001686326 0.000700140 -0.000205929 15 1 -0.000033020 0.001305233 0.000910958 16 1 -0.001380056 -0.000805994 0.000520369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929982 RMS 0.000923917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002687401 RMS 0.000824348 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.67D-04 DEPred=-9.67D-04 R= 7.93D-01 SS= 1.41D+00 RLast= 5.35D-01 DXNew= 1.4270D+00 1.6039D+00 Trust test= 7.93D-01 RLast= 5.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00237 0.00319 0.01415 0.01557 Eigenvalues --- 0.03069 0.03069 0.03069 0.03173 0.03958 Eigenvalues --- 0.04148 0.05346 0.05435 0.09175 0.09466 Eigenvalues --- 0.12767 0.13248 0.14779 0.15999 0.16000 Eigenvalues --- 0.16000 0.16031 0.16122 0.18807 0.21993 Eigenvalues --- 0.22000 0.23418 0.25909 0.28519 0.31505 Eigenvalues --- 0.33872 0.33875 0.33875 0.33875 0.34587 Eigenvalues --- 0.36788 0.36938 0.37230 0.37230 0.38149 Eigenvalues --- 0.60481 0.64462 RFO step: Lambda=-3.41626408D-04 EMin= 2.10676700D-03 Quartic linear search produced a step of 0.01484. Iteration 1 RMS(Cart)= 0.04334232 RMS(Int)= 0.00060254 Iteration 2 RMS(Cart)= 0.00138274 RMS(Int)= 0.00004501 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00004501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49106 -0.00267 0.00012 -0.00261 -0.00249 2.48856 R2 2.03480 -0.00160 0.00013 -0.00370 -0.00357 2.03123 R3 2.03237 -0.00148 0.00013 -0.00353 -0.00340 2.02896 R4 2.03709 -0.00183 0.00017 -0.00304 -0.00287 2.03422 R5 2.85500 -0.00040 -0.00007 -0.00548 -0.00555 2.84945 R6 2.05094 0.00016 -0.00004 0.00087 0.00083 2.05176 R7 2.04797 0.00072 -0.00006 0.00182 0.00176 2.04972 R8 2.92934 0.00239 -0.00011 0.00551 0.00540 2.93474 R9 2.04791 0.00073 -0.00006 0.00186 0.00180 2.04971 R10 2.05082 0.00017 -0.00004 0.00088 0.00084 2.05166 R11 2.85496 -0.00034 -0.00006 -0.00524 -0.00530 2.84966 R12 2.49108 -0.00269 0.00012 -0.00263 -0.00251 2.48856 R13 2.03706 -0.00182 0.00017 -0.00306 -0.00289 2.03418 R14 2.03237 -0.00149 0.00013 -0.00355 -0.00341 2.02895 R15 2.03480 -0.00160 0.00013 -0.00368 -0.00355 2.03126 A1 2.12909 -0.00042 0.00002 -0.00251 -0.00250 2.12659 A2 2.12691 0.00007 -0.00003 -0.00089 -0.00092 2.12599 A3 2.02718 0.00035 0.00001 0.00342 0.00342 2.03061 A4 2.08822 -0.00070 0.00006 -0.00378 -0.00387 2.08434 A5 2.16843 0.00085 0.00005 0.00601 0.00591 2.17434 A6 2.02643 -0.00015 -0.00012 -0.00177 -0.00205 2.02439 A7 1.91470 0.00012 0.00011 -0.00043 -0.00036 1.91434 A8 1.90898 -0.00049 0.00014 0.00329 0.00345 1.91242 A9 1.96847 0.00010 -0.00028 -0.00584 -0.00613 1.96234 A10 1.88186 0.00002 -0.00010 -0.00106 -0.00115 1.88070 A11 1.89522 -0.00043 0.00009 -0.00437 -0.00429 1.89093 A12 1.89254 0.00069 0.00004 0.00862 0.00867 1.90121 A13 1.89218 0.00067 0.00004 0.00880 0.00885 1.90103 A14 1.89588 -0.00047 0.00009 -0.00484 -0.00477 1.89111 A15 1.96748 0.00019 -0.00027 -0.00528 -0.00557 1.96190 A16 1.88186 0.00003 -0.00010 -0.00109 -0.00117 1.88069 A17 1.90898 -0.00051 0.00014 0.00338 0.00353 1.91251 A18 1.91542 0.00009 0.00011 -0.00076 -0.00069 1.91473 A19 2.16835 0.00082 0.00005 0.00587 0.00578 2.17413 A20 2.02650 -0.00012 -0.00012 -0.00160 -0.00185 2.02465 A21 2.08825 -0.00070 0.00006 -0.00389 -0.00397 2.08428 A22 2.12704 0.00006 -0.00003 -0.00097 -0.00101 2.12603 A23 2.12895 -0.00040 0.00002 -0.00242 -0.00241 2.12654 A24 2.02719 0.00035 0.00001 0.00341 0.00342 2.03061 D1 -3.13611 0.00010 0.00010 -0.00606 -0.00595 3.14113 D2 -0.01092 0.00061 -0.00011 0.02815 0.02803 0.01710 D3 0.00220 0.00025 0.00010 -0.00172 -0.00161 0.00060 D4 3.12739 0.00075 -0.00011 0.03249 0.03237 -3.12343 D5 -2.16313 -0.00046 -0.00189 -0.08923 -0.09113 -2.25426 D6 -0.10239 -0.00066 -0.00187 -0.08882 -0.09070 -0.19309 D7 2.00512 -0.00007 -0.00190 -0.07943 -0.08134 1.92378 D8 0.96259 0.00002 -0.00209 -0.05615 -0.05823 0.90436 D9 3.02333 -0.00018 -0.00207 -0.05574 -0.05779 2.96553 D10 -1.15235 0.00041 -0.00210 -0.04634 -0.04844 -1.20079 D11 -3.04652 -0.00005 0.00155 0.00047 0.00203 -3.04449 D12 -1.00601 0.00011 0.00150 0.00136 0.00285 -1.00316 D13 1.12069 0.00001 0.00152 -0.00648 -0.00494 1.11574 D14 1.11069 0.00004 0.00152 0.00792 0.00943 1.12012 D15 -3.13198 0.00019 0.00147 0.00881 0.01026 -3.12173 D16 -1.00529 0.00010 0.00149 0.00097 0.00246 -1.00283 D17 -0.92965 -0.00013 0.00157 0.00684 0.00842 -0.92123 D18 1.11086 0.00002 0.00152 0.00773 0.00924 1.12010 D19 -3.04563 -0.00007 0.00154 -0.00011 0.00145 -3.04418 D20 1.98643 -0.00002 -0.00163 -0.06258 -0.06422 1.92222 D21 -1.16903 0.00045 -0.00183 -0.03112 -0.03295 -1.20198 D22 -0.11996 -0.00064 -0.00160 -0.07261 -0.07422 -0.19418 D23 3.00776 -0.00017 -0.00180 -0.04116 -0.04295 2.96481 D24 -2.18113 -0.00042 -0.00162 -0.07286 -0.07448 -2.25562 D25 0.94659 0.00004 -0.00183 -0.04140 -0.04322 0.90337 D26 3.12996 0.00072 -0.00012 0.03068 0.03055 -3.12267 D27 -0.00789 0.00056 -0.00011 0.02607 0.02594 0.01805 D28 0.00270 0.00023 0.00010 -0.00184 -0.00173 0.00097 D29 -3.13514 0.00007 0.00010 -0.00646 -0.00634 -3.14149 Item Value Threshold Converged? Maximum Force 0.002687 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.132156 0.001800 NO RMS Displacement 0.043951 0.001200 NO Predicted change in Energy=-1.805586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.483327 3.515594 1.549513 2 6 0 -2.750715 3.240834 0.490273 3 1 0 -3.075695 4.023093 2.404877 4 1 0 -4.520525 3.243938 1.606218 5 1 0 -3.198954 2.730490 -0.344832 6 6 0 -1.286216 3.572642 0.353138 7 1 0 -1.115721 4.095016 -0.583293 8 1 0 -0.986152 4.232948 1.159649 9 6 0 -0.386933 2.306740 0.377353 10 1 0 0.653251 2.614144 0.374697 11 1 0 -0.572217 1.773484 1.304733 12 6 0 -0.647180 1.394217 -0.794634 13 6 0 0.192315 1.198746 -1.790244 14 1 0 -1.599509 0.892454 -0.799728 15 1 0 -0.045928 0.550788 -2.612539 16 1 0 1.153045 1.679592 -1.824652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316891 0.000000 3 H 1.074879 2.093621 0.000000 4 H 1.073682 2.092265 1.825505 0.000000 5 H 2.070217 1.076461 3.040873 2.411799 0.000000 6 C 2.502371 1.507865 2.759488 3.484108 2.203394 7 H 3.238850 2.134333 3.574330 4.136543 2.501730 8 H 2.627256 2.132144 2.441480 3.697209 3.068767 9 C 3.524619 2.544159 3.779703 4.413052 2.934037 10 H 4.393641 3.463103 4.473456 5.355487 3.920554 11 H 3.401386 2.749966 3.540969 4.224010 3.246024 12 C 4.247233 3.079909 4.800577 4.918166 2.915390 13 C 5.480156 4.246446 6.021284 6.158704 3.992012 14 H 3.993566 2.916207 4.716940 4.455378 2.478615 15 H 6.158609 4.917282 6.812551 6.713642 4.453669 16 H 6.020950 4.799551 6.423640 6.812301 4.715310 6 7 8 9 10 6 C 0.000000 7 H 1.085747 0.000000 8 H 1.084668 1.753186 0.000000 9 C 1.552998 2.156827 2.163637 0.000000 10 H 2.163496 2.497997 2.433993 1.084660 0.000000 11 H 2.156919 3.041308 2.498271 1.085692 1.753126 12 C 2.543872 2.749275 3.463022 1.507973 2.132294 13 C 3.523567 3.399422 4.392839 2.502331 2.627314 14 H 2.934393 3.246121 3.921004 2.203649 3.068945 15 H 4.411933 4.221830 5.354599 3.484123 3.697278 16 H 3.778412 3.538721 4.472342 2.759289 2.441376 11 12 13 14 15 11 H 0.000000 12 C 2.134667 0.000000 13 C 3.239401 1.316891 0.000000 14 H 2.502059 1.076440 2.070162 0.000000 15 H 4.137268 2.092285 1.073676 2.411769 0.000000 16 H 3.574688 2.093606 1.074895 3.040824 1.825514 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 -2.733511 -0.363600 0.193035 2 6 0 -1.511694 -0.437648 -0.292643 3 1 0 -3.177360 0.575051 0.471062 4 1 0 -3.340515 -1.237964 0.333841 5 1 0 -1.105424 -1.398536 -0.557990 6 6 0 -0.598066 0.744724 -0.494976 7 1 0 -0.204333 0.733724 -1.506756 8 1 0 -1.159900 1.663899 -0.368632 9 6 0 0.598426 0.745412 0.495080 10 1 0 1.160187 1.664418 0.367247 11 1 0 0.204891 0.735942 1.506894 12 6 0 1.511889 -0.437384 0.293689 13 6 0 2.732965 -0.363936 -0.193937 14 1 0 1.106189 -1.397924 0.561072 15 1 0 3.339761 -1.238449 -0.334670 16 1 0 3.176446 0.574433 -0.473554 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0213968 1.6525026 1.5487869 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4937092137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691504832 A.U. after 11 cycles Convg = 0.2298D-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 0.000450903 -0.000324210 -0.000362180 2 6 -0.001541549 -0.001172651 0.000584010 3 1 -0.000142243 0.000150841 -0.000138496 4 1 0.000165511 0.000212082 0.000032927 5 1 0.000103516 0.000673162 0.000239109 6 6 0.000320284 0.001804963 -0.000861988 7 1 0.000241080 -0.000208244 0.000106135 8 1 -0.000109393 -0.000278008 0.000255323 9 6 0.000802163 -0.000949823 0.001507184 10 1 -0.000051144 0.000141190 -0.000367501 11 1 -0.000097721 0.000294923 0.000004882 12 6 -0.000564925 -0.000371452 -0.001848763 13 6 -0.000426338 0.000311814 0.000372391 14 1 0.000652505 -0.000090396 0.000241823 15 1 0.000198972 0.000030811 0.000188626 16 1 -0.000001621 -0.000225003 0.000046520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848763 RMS 0.000621573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001069855 RMS 0.000311807 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 5 DE= -1.54D-04 DEPred=-1.81D-04 R= 8.53D-01 SS= 1.41D+00 RLast= 2.38D-01 DXNew= 2.4000D+00 7.1452D-01 Trust test= 8.53D-01 RLast= 2.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00237 0.00324 0.01413 0.01787 Eigenvalues --- 0.03012 0.03069 0.03069 0.03258 0.03987 Eigenvalues --- 0.04616 0.05349 0.05427 0.09127 0.09427 Eigenvalues --- 0.12734 0.13133 0.15443 0.15999 0.16000 Eigenvalues --- 0.16000 0.16026 0.16105 0.20301 0.21983 Eigenvalues --- 0.22001 0.22981 0.26485 0.28521 0.31518 Eigenvalues --- 0.33875 0.33875 0.33875 0.33895 0.34786 Eigenvalues --- 0.35683 0.36952 0.37230 0.37230 0.37749 Eigenvalues --- 0.60481 0.62800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.53558699D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90617 0.09383 Iteration 1 RMS(Cart)= 0.01113495 RMS(Int)= 0.00008188 Iteration 2 RMS(Cart)= 0.00008563 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48856 -0.00063 0.00023 -0.00153 -0.00129 2.48727 R2 2.03123 -0.00009 0.00033 -0.00093 -0.00059 2.03063 R3 2.02896 -0.00021 0.00032 -0.00125 -0.00093 2.02803 R4 2.03422 -0.00055 0.00027 -0.00186 -0.00159 2.03263 R5 2.84945 0.00107 0.00052 0.00264 0.00316 2.85261 R6 2.05176 -0.00015 -0.00008 -0.00037 -0.00045 2.05131 R7 2.04972 -0.00001 -0.00017 0.00034 0.00018 2.04990 R8 2.93474 0.00100 -0.00051 0.00346 0.00295 2.93769 R9 2.04971 -0.00001 -0.00017 0.00035 0.00018 2.04989 R10 2.05166 -0.00012 -0.00008 -0.00030 -0.00038 2.05128 R11 2.84966 0.00101 0.00050 0.00251 0.00300 2.85266 R12 2.48856 -0.00062 0.00024 -0.00152 -0.00128 2.48728 R13 2.03418 -0.00054 0.00027 -0.00184 -0.00157 2.03261 R14 2.02895 -0.00021 0.00032 -0.00124 -0.00092 2.02803 R15 2.03126 -0.00010 0.00033 -0.00095 -0.00062 2.03064 A1 2.12659 0.00001 0.00023 -0.00034 -0.00011 2.12648 A2 2.12599 0.00011 0.00009 0.00053 0.00061 2.12660 A3 2.03061 -0.00011 -0.00032 -0.00019 -0.00052 2.03009 A4 2.08434 0.00018 0.00036 0.00042 0.00078 2.08512 A5 2.17434 -0.00038 -0.00055 -0.00087 -0.00143 2.17290 A6 2.02439 0.00020 0.00019 0.00057 0.00076 2.02514 A7 1.91434 0.00021 0.00003 0.00301 0.00305 1.91739 A8 1.91242 -0.00021 -0.00032 -0.00140 -0.00173 1.91069 A9 1.96234 0.00023 0.00058 -0.00133 -0.00076 1.96159 A10 1.88070 0.00017 0.00011 0.00214 0.00225 1.88295 A11 1.89093 -0.00020 0.00040 -0.00109 -0.00069 1.89024 A12 1.90121 -0.00020 -0.00081 -0.00119 -0.00200 1.89921 A13 1.90103 -0.00020 -0.00083 -0.00101 -0.00185 1.89918 A14 1.89111 -0.00022 0.00045 -0.00127 -0.00082 1.89029 A15 1.96190 0.00030 0.00052 -0.00093 -0.00040 1.96150 A16 1.88069 0.00019 0.00011 0.00218 0.00229 1.88297 A17 1.91251 -0.00024 -0.00033 -0.00149 -0.00182 1.91069 A18 1.91473 0.00017 0.00006 0.00265 0.00271 1.91744 A19 2.17413 -0.00035 -0.00054 -0.00077 -0.00132 2.17281 A20 2.02465 0.00016 0.00017 0.00041 0.00058 2.02523 A21 2.08428 0.00019 0.00037 0.00049 0.00085 2.08513 A22 2.12603 0.00010 0.00009 0.00049 0.00057 2.12661 A23 2.12654 0.00001 0.00023 -0.00028 -0.00007 2.12647 A24 2.03061 -0.00011 -0.00032 -0.00020 -0.00053 2.03008 D1 3.14113 0.00033 0.00056 0.01165 0.01221 -3.12985 D2 0.01710 0.00006 -0.00263 0.00344 0.00081 0.01791 D3 0.00060 0.00002 0.00015 0.00369 0.00384 0.00444 D4 -3.12343 -0.00025 -0.00304 -0.00453 -0.00756 -3.13099 D5 -2.25426 0.00003 0.00855 -0.02076 -0.01221 -2.26647 D6 -0.19309 0.00024 0.00851 -0.01720 -0.00869 -0.20178 D7 1.92378 0.00000 0.00763 -0.02058 -0.01294 1.91083 D8 0.90436 -0.00022 0.00546 -0.02872 -0.02326 0.88110 D9 2.96553 -0.00002 0.00542 -0.02516 -0.01974 2.94579 D10 -1.20079 -0.00026 0.00454 -0.02854 -0.02399 -1.22478 D11 -3.04449 0.00009 -0.00019 -0.00706 -0.00725 -3.05174 D12 -1.00316 0.00008 -0.00027 -0.00572 -0.00599 -1.00915 D13 1.11574 0.00034 0.00046 -0.00386 -0.00340 1.11234 D14 1.12012 -0.00018 -0.00089 -0.00924 -0.01013 1.11000 D15 -3.12173 -0.00019 -0.00096 -0.00791 -0.00887 -3.13060 D16 -1.00283 0.00007 -0.00023 -0.00605 -0.00628 -1.00911 D17 -0.92123 -0.00016 -0.00079 -0.01053 -0.01132 -0.93255 D18 1.12010 -0.00017 -0.00087 -0.00920 -0.01007 1.11004 D19 -3.04418 0.00008 -0.00014 -0.00734 -0.00748 -3.05166 D20 1.92222 0.00001 0.00603 -0.01695 -0.01092 1.91129 D21 -1.20198 -0.00025 0.00309 -0.02536 -0.02227 -1.22425 D22 -0.19418 0.00023 0.00696 -0.01401 -0.00704 -0.20122 D23 2.96481 -0.00003 0.00403 -0.02242 -0.01839 2.94642 D24 -2.25562 0.00004 0.00699 -0.01734 -0.01035 -2.26597 D25 0.90337 -0.00022 0.00406 -0.02575 -0.02170 0.88167 D26 -3.12267 -0.00026 -0.00287 -0.00534 -0.00820 -3.13088 D27 0.01805 0.00004 -0.00243 0.00230 -0.00013 0.01792 D28 0.00097 0.00001 0.00016 0.00334 0.00350 0.00447 D29 -3.14149 0.00030 0.00060 0.01098 0.01158 -3.12991 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.044423 0.001800 NO RMS Displacement 0.011130 0.001200 NO Predicted change in Energy=-2.615404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.481546 3.508346 1.547949 2 6 0 -2.751351 3.244010 0.485244 3 1 0 -3.071823 4.005783 2.407818 4 1 0 -4.520547 3.244896 1.600883 5 1 0 -3.203400 2.753998 -0.358854 6 6 0 -1.284677 3.575261 0.351693 7 1 0 -1.108234 4.097365 -0.583510 8 1 0 -0.987217 4.232775 1.161571 9 6 0 -0.386200 2.306953 0.379795 10 1 0 0.653928 2.614808 0.372280 11 1 0 -0.570869 1.778861 1.310013 12 6 0 -0.648318 1.390679 -0.790895 13 6 0 0.186454 1.201364 -1.790760 14 1 0 -1.591752 0.874126 -0.784174 15 1 0 -0.047855 0.546061 -2.607711 16 1 0 1.142946 1.689434 -1.830812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316206 0.000000 3 H 1.074565 2.092675 0.000000 4 H 1.073188 2.091579 1.824525 0.000000 5 H 2.069372 1.075621 3.039531 2.411726 0.000000 6 C 2.502347 1.509536 2.758059 3.484318 2.204734 7 H 3.243866 2.137822 3.579401 4.140309 2.498965 8 H 2.625978 2.132427 2.439312 3.695040 3.067563 9 C 3.519814 2.546200 3.769810 4.411759 2.946535 10 H 4.391213 3.464763 4.467600 5.355527 3.928474 11 H 3.394079 2.753436 3.524078 4.223011 3.265919 12 C 4.240504 3.079953 4.789979 4.914557 2.928095 13 C 5.470225 4.240672 6.009092 6.151026 3.994013 14 H 3.993649 2.927873 4.710275 4.459471 2.512414 15 H 6.151006 4.914691 6.802175 6.708274 4.459799 16 H 6.009192 4.790237 6.410595 6.802289 4.710699 6 7 8 9 10 6 C 0.000000 7 H 1.085509 0.000000 8 H 1.084761 1.754505 0.000000 9 C 1.554559 2.157513 2.163604 0.000000 10 H 2.163581 2.493336 2.436011 1.084757 0.000000 11 H 2.157534 3.041324 2.493406 1.085490 1.754502 12 C 2.546146 2.753303 3.464748 1.509563 2.132443 13 C 3.519903 3.394185 4.391265 2.502313 2.625852 14 H 2.946289 3.265475 3.928346 2.204807 3.067644 15 H 4.411786 4.222979 5.355534 3.484310 3.694937 16 H 3.770016 3.524444 4.467720 2.757970 2.439071 11 12 13 14 15 11 H 0.000000 12 C 2.137872 0.000000 13 C 3.243737 1.316212 0.000000 14 H 2.499273 1.075611 2.069376 0.000000 15 H 4.140278 2.091592 1.073188 2.411749 0.000000 16 H 3.579097 2.092680 1.074567 3.039531 1.824522 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 2.727961 -0.366409 -0.197307 2 6 0 1.510822 -0.437979 0.298526 3 1 0 3.168135 0.570289 -0.486331 4 1 0 3.337940 -1.239500 -0.329095 5 1 0 1.111741 -1.394732 0.585434 6 6 0 0.597495 0.747373 0.497202 7 1 0 0.200376 0.741651 1.507446 8 1 0 1.161659 1.664579 0.366208 9 6 0 -0.597497 0.747388 -0.497106 10 1 0 -1.161713 1.664538 -0.365979 11 1 0 -0.200431 0.741779 -1.507352 12 6 0 -1.510733 -0.438063 -0.298395 13 6 0 -2.728031 -0.366408 0.197052 14 1 0 -1.111481 -1.394878 -0.584826 15 1 0 -3.337974 -1.239498 0.329022 16 1 0 -3.168346 0.570358 0.485644 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9465675 1.6560352 1.5523665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4850051793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691527176 A.U. after 12 cycles Convg = 0.6565D-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 0.000072734 0.000277673 0.000026981 2 6 -0.000204373 0.000106421 -0.000401716 3 1 0.000044287 -0.000040237 0.000211931 4 1 -0.000145790 -0.000113256 0.000098946 5 1 0.000082256 -0.000182288 -0.000043253 6 6 0.000106403 0.000481611 -0.000082799 7 1 -0.000078805 -0.000111691 0.000123586 8 1 -0.000047501 -0.000139604 0.000027248 9 6 0.000301511 -0.000173272 0.000317411 10 1 -0.000089932 0.000034472 -0.000110462 11 1 -0.000017297 0.000039768 -0.000168653 12 6 -0.000156603 -0.000377089 0.000167250 13 6 0.000225817 -0.000052853 0.000154596 14 1 -0.000166556 0.000122545 0.000003093 15 1 -0.000032148 -0.000019607 -0.000204130 16 1 0.000105996 0.000147405 -0.000120030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481611 RMS 0.000171846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000326741 RMS 0.000115287 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.23D-05 DEPred=-2.62D-05 R= 8.54D-01 SS= 1.41D+00 RLast= 6.79D-02 DXNew= 2.4000D+00 2.0367D-01 Trust test= 8.54D-01 RLast= 6.79D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00237 0.00325 0.01413 0.01965 Eigenvalues --- 0.03068 0.03069 0.03124 0.03565 0.03997 Eigenvalues --- 0.04617 0.05356 0.05411 0.09113 0.09466 Eigenvalues --- 0.12726 0.13186 0.15197 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16167 0.19509 0.21974 Eigenvalues --- 0.22000 0.22786 0.26511 0.28518 0.29979 Eigenvalues --- 0.33867 0.33875 0.33875 0.33875 0.34309 Eigenvalues --- 0.36159 0.37035 0.37230 0.37230 0.38023 Eigenvalues --- 0.60481 0.65232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.17065398D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86786 0.12391 0.00823 Iteration 1 RMS(Cart)= 0.00177112 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48727 0.00031 0.00019 0.00009 0.00028 2.48755 R2 2.03063 0.00017 0.00011 0.00032 0.00043 2.03107 R3 2.02803 0.00017 0.00015 0.00025 0.00040 2.02843 R4 2.03263 0.00008 0.00023 -0.00018 0.00005 2.03268 R5 2.85261 0.00013 -0.00037 0.00149 0.00112 2.85373 R6 2.05131 -0.00017 0.00005 -0.00059 -0.00054 2.05078 R7 2.04990 -0.00008 -0.00004 -0.00017 -0.00021 2.04969 R8 2.93769 0.00033 -0.00043 0.00164 0.00121 2.93890 R9 2.04989 -0.00008 -0.00004 -0.00017 -0.00021 2.04969 R10 2.05128 -0.00016 0.00004 -0.00054 -0.00050 2.05078 R11 2.85266 0.00011 -0.00035 0.00141 0.00105 2.85371 R12 2.48728 0.00031 0.00019 0.00009 0.00028 2.48756 R13 2.03261 0.00009 0.00023 -0.00016 0.00007 2.03268 R14 2.02803 0.00017 0.00015 0.00026 0.00041 2.02844 R15 2.03064 0.00017 0.00011 0.00031 0.00042 2.03106 A1 2.12648 0.00004 0.00004 0.00026 0.00030 2.12677 A2 2.12660 0.00003 -0.00007 0.00043 0.00035 2.12695 A3 2.03009 -0.00008 0.00004 -0.00067 -0.00063 2.02946 A4 2.08512 0.00021 -0.00007 0.00126 0.00119 2.08631 A5 2.17290 -0.00023 0.00014 -0.00152 -0.00138 2.17152 A6 2.02514 0.00003 -0.00008 0.00024 0.00016 2.02530 A7 1.91739 -0.00005 -0.00040 0.00057 0.00017 1.91756 A8 1.91069 -0.00003 0.00020 -0.00099 -0.00079 1.90990 A9 1.96159 0.00006 0.00015 0.00007 0.00022 1.96181 A10 1.88295 0.00006 -0.00029 0.00141 0.00112 1.88407 A11 1.89024 0.00001 0.00013 0.00017 0.00030 1.89054 A12 1.89921 -0.00006 0.00019 -0.00116 -0.00097 1.89824 A13 1.89918 -0.00006 0.00017 -0.00110 -0.00093 1.89825 A14 1.89029 0.00000 0.00015 0.00012 0.00027 1.89056 A15 1.96150 0.00008 0.00010 0.00022 0.00032 1.96182 A16 1.88297 0.00006 -0.00029 0.00140 0.00111 1.88409 A17 1.91069 -0.00003 0.00021 -0.00103 -0.00082 1.90987 A18 1.91744 -0.00005 -0.00035 0.00045 0.00009 1.91754 A19 2.17281 -0.00021 0.00013 -0.00142 -0.00129 2.17152 A20 2.02523 0.00001 -0.00006 0.00012 0.00006 2.02529 A21 2.08513 0.00020 -0.00008 0.00128 0.00120 2.08634 A22 2.12661 0.00003 -0.00007 0.00041 0.00035 2.12695 A23 2.12647 0.00004 0.00003 0.00027 0.00030 2.12677 A24 2.03008 -0.00008 0.00004 -0.00067 -0.00063 2.02945 D1 -3.12985 -0.00016 -0.00156 -0.00316 -0.00473 -3.13458 D2 0.01791 -0.00006 -0.00034 -0.00012 -0.00046 0.01745 D3 0.00444 0.00004 -0.00049 0.00033 -0.00016 0.00427 D4 -3.13099 0.00014 0.00073 0.00337 0.00411 -3.12688 D5 -2.26647 -0.00005 0.00236 -0.00447 -0.00211 -2.26857 D6 -0.20178 -0.00002 0.00190 -0.00301 -0.00112 -0.20290 D7 1.91083 -0.00007 0.00238 -0.00513 -0.00275 1.90808 D8 0.88110 0.00005 0.00355 -0.00153 0.00202 0.88312 D9 2.94579 0.00008 0.00308 -0.00007 0.00301 2.94880 D10 -1.22478 0.00003 0.00357 -0.00219 0.00138 -1.22341 D11 -3.05174 -0.00003 0.00094 -0.00192 -0.00098 -3.05272 D12 -1.00915 0.00002 0.00077 -0.00079 -0.00002 -1.00917 D13 1.11234 0.00001 0.00049 -0.00001 0.00048 1.11282 D14 1.11000 -0.00001 0.00126 -0.00281 -0.00155 1.10845 D15 -3.13060 0.00003 0.00109 -0.00167 -0.00058 -3.13118 D16 -1.00911 0.00002 0.00081 -0.00089 -0.00008 -1.00919 D17 -0.93255 -0.00006 0.00143 -0.00394 -0.00251 -0.93506 D18 1.11004 -0.00001 0.00125 -0.00280 -0.00155 1.10849 D19 -3.05166 -0.00003 0.00098 -0.00202 -0.00105 -3.05270 D20 1.91129 -0.00007 0.00197 -0.00524 -0.00327 1.90802 D21 -1.22425 0.00003 0.00321 -0.00244 0.00077 -1.22348 D22 -0.20122 -0.00002 0.00154 -0.00327 -0.00173 -0.20296 D23 2.94642 0.00008 0.00278 -0.00048 0.00231 2.94873 D24 -2.26597 -0.00004 0.00198 -0.00464 -0.00265 -2.26862 D25 0.88167 0.00005 0.00322 -0.00184 0.00139 0.88306 D26 -3.13088 0.00014 0.00083 0.00310 0.00393 -3.12694 D27 0.01792 -0.00006 -0.00020 -0.00032 -0.00052 0.01741 D28 0.00447 0.00003 -0.00045 0.00021 -0.00024 0.00423 D29 -3.12991 -0.00016 -0.00148 -0.00322 -0.00470 -3.13461 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.005147 0.001800 NO RMS Displacement 0.001772 0.001200 NO Predicted change in Energy=-3.574431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.481044 3.509791 1.547590 2 6 0 -2.752513 3.245481 0.483552 3 1 0 -3.069531 4.005242 2.408036 4 1 0 -4.519722 3.244772 1.603305 5 1 0 -3.204335 2.753691 -0.359669 6 6 0 -1.284890 3.575410 0.350453 7 1 0 -1.107389 4.096724 -0.584660 8 1 0 -0.987787 4.232186 1.160910 9 6 0 -0.386908 2.306015 0.380546 10 1 0 0.653036 2.614083 0.372260 11 1 0 -0.572221 1.779048 1.310965 12 6 0 -0.648242 1.388258 -0.789876 13 6 0 0.187254 1.201195 -1.789754 14 1 0 -1.592263 0.872690 -0.784093 15 1 0 -0.046408 0.547974 -2.608838 16 1 0 1.142501 1.692158 -1.830194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316356 0.000000 3 H 1.074794 2.093173 0.000000 4 H 1.073402 2.092098 1.824544 0.000000 5 H 2.070239 1.075650 3.040517 2.413435 0.000000 6 C 2.502106 1.510128 2.757416 3.484694 2.205395 7 H 3.244259 2.138253 3.579748 4.142104 2.500308 8 H 2.624444 2.132290 2.437311 3.693950 3.067767 9 C 3.519197 2.547409 3.767566 4.410958 2.947241 10 H 4.390252 3.465374 4.465111 5.354500 3.928680 11 H 3.393040 2.754762 3.520804 4.220968 3.266339 12 C 4.241394 3.082022 4.789351 4.915518 2.929693 13 C 5.470274 4.241375 6.007559 6.151803 3.994780 14 H 3.994815 2.929718 4.710084 4.460545 2.513380 15 H 6.151827 4.915529 6.801543 6.710097 4.460544 16 H 6.007528 4.789298 6.407352 6.801492 4.710020 6 7 8 9 10 6 C 0.000000 7 H 1.085225 0.000000 8 H 1.084650 1.754898 0.000000 9 C 1.555198 2.158090 2.163367 0.000000 10 H 2.163373 2.492592 2.435678 1.084647 0.000000 11 H 2.158100 3.041615 2.492609 1.085225 1.754909 12 C 2.547412 2.754763 3.465370 1.510120 2.132260 13 C 3.519175 3.392999 4.390222 2.502097 2.624406 14 H 2.947264 3.266385 3.928695 2.205376 3.067730 15 H 4.410965 4.220972 5.354495 3.484690 3.693910 16 H 3.767505 3.520696 4.465039 2.757406 2.437278 11 12 13 14 15 11 H 0.000000 12 C 2.138230 0.000000 13 C 3.244252 1.316359 0.000000 14 H 2.500247 1.075648 2.070254 0.000000 15 H 4.142086 2.092105 1.073403 2.413462 0.000000 16 H 3.579763 2.093174 1.074791 3.040524 1.824540 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 -2.728025 -0.365351 0.197195 2 6 0 -1.511479 -0.438703 -0.300229 3 1 0 -3.166257 0.571861 0.488342 4 1 0 -3.338540 -1.237819 0.332336 5 1 0 -1.112000 -1.395846 -0.585387 6 6 0 -0.597224 0.746845 -0.497961 7 1 0 -0.199469 0.741502 -1.507651 8 1 0 -1.161560 1.663655 -0.365862 9 6 0 0.597231 0.746828 0.497989 10 1 0 1.161593 1.663621 0.365908 11 1 0 0.199488 0.741446 1.507685 12 6 0 1.511482 -0.438710 0.300238 13 6 0 2.728010 -0.365347 -0.197236 14 1 0 1.112014 -1.395843 0.585443 15 1 0 3.338556 -1.237801 -0.332345 16 1 0 3.166203 0.571861 -0.488447 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9414449 1.6555715 1.5523665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4526377574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691530014 A.U. after 13 cycles Convg = 0.5651D-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 -0.000009240 -0.000047332 0.000094649 2 6 0.000206840 -0.000048749 -0.000047473 3 1 -0.000003878 0.000028638 -0.000028995 4 1 -0.000034253 0.000026326 -0.000011478 5 1 -0.000006601 0.000002690 -0.000034895 6 6 -0.000152720 0.000038360 0.000047809 7 1 0.000008683 -0.000015601 0.000008612 8 1 -0.000001402 -0.000001187 -0.000019580 9 6 0.000050112 -0.000112957 -0.000109362 10 1 -0.000012241 -0.000006770 0.000014614 11 1 -0.000004299 0.000020384 -0.000006072 12 6 -0.000053770 0.000156637 0.000133492 13 6 0.000017969 0.000054513 -0.000084479 14 1 -0.000020214 -0.000025016 0.000016010 15 1 0.000009406 -0.000040912 -0.000002598 16 1 0.000005609 -0.000029023 0.000029745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206840 RMS 0.000061255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000142653 RMS 0.000038632 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.84D-06 DEPred=-3.57D-06 R= 7.94D-01 SS= 1.41D+00 RLast= 1.29D-02 DXNew= 2.4000D+00 3.8751D-02 Trust test= 7.94D-01 RLast= 1.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00237 0.00328 0.01414 0.01981 Eigenvalues --- 0.03068 0.03069 0.03115 0.03998 0.04235 Eigenvalues --- 0.04615 0.05252 0.05358 0.09113 0.09458 Eigenvalues --- 0.12726 0.13170 0.15227 0.15997 0.16000 Eigenvalues --- 0.16000 0.16019 0.16181 0.20395 0.21960 Eigenvalues --- 0.21999 0.22619 0.26855 0.28522 0.30986 Eigenvalues --- 0.33875 0.33875 0.33875 0.33950 0.34428 Eigenvalues --- 0.36160 0.36834 0.37230 0.37230 0.37879 Eigenvalues --- 0.60481 0.64631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.21271429D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80375 0.16746 0.01996 0.00883 Iteration 1 RMS(Cart)= 0.00132844 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48755 0.00007 0.00000 0.00012 0.00012 2.48768 R2 2.03107 -0.00001 -0.00004 0.00000 -0.00004 2.03103 R3 2.02843 0.00003 -0.00002 0.00008 0.00006 2.02850 R4 2.03268 0.00003 0.00006 -0.00002 0.00004 2.03272 R5 2.85373 -0.00014 -0.00026 -0.00022 -0.00048 2.85324 R6 2.05078 -0.00001 0.00011 -0.00012 -0.00001 2.05077 R7 2.04969 -0.00002 0.00002 -0.00005 -0.00003 2.04966 R8 2.93890 -0.00002 -0.00037 0.00045 0.00008 2.93898 R9 2.04969 -0.00001 0.00002 -0.00004 -0.00002 2.04966 R10 2.05078 -0.00001 0.00010 -0.00011 -0.00001 2.05077 R11 2.85371 -0.00013 -0.00025 -0.00022 -0.00046 2.85325 R12 2.48756 0.00007 0.00000 0.00011 0.00012 2.48767 R13 2.03268 0.00003 0.00006 -0.00001 0.00004 2.03272 R14 2.02844 0.00002 -0.00002 0.00008 0.00006 2.02850 R15 2.03106 -0.00001 -0.00003 0.00000 -0.00003 2.03103 A1 2.12677 -0.00002 -0.00003 -0.00006 -0.00009 2.12668 A2 2.12695 0.00001 -0.00008 0.00011 0.00003 2.12698 A3 2.02946 0.00001 0.00011 -0.00005 0.00006 2.02952 A4 2.08631 0.00001 -0.00022 0.00022 0.00000 2.08631 A5 2.17152 0.00001 0.00026 -0.00019 0.00007 2.17160 A6 2.02530 -0.00002 -0.00004 -0.00003 -0.00006 2.02524 A7 1.91756 0.00003 -0.00012 0.00004 -0.00008 1.91748 A8 1.90990 0.00004 0.00017 0.00004 0.00021 1.91011 A9 1.96181 -0.00010 0.00003 -0.00027 -0.00024 1.96157 A10 1.88407 -0.00001 -0.00027 0.00026 -0.00001 1.88406 A11 1.89054 0.00001 0.00000 -0.00016 -0.00016 1.89038 A12 1.89824 0.00004 0.00017 0.00011 0.00028 1.89852 A13 1.89825 0.00004 0.00016 0.00011 0.00027 1.89852 A14 1.89056 0.00001 0.00001 -0.00019 -0.00017 1.89038 A15 1.96182 -0.00011 0.00000 -0.00024 -0.00024 1.96157 A16 1.88409 -0.00002 -0.00027 0.00024 -0.00003 1.88406 A17 1.90987 0.00005 0.00018 0.00006 0.00024 1.91011 A18 1.91754 0.00003 -0.00009 0.00003 -0.00006 1.91748 A19 2.17152 0.00001 0.00024 -0.00016 0.00008 2.17160 A20 2.02529 -0.00001 -0.00001 -0.00004 -0.00005 2.02524 A21 2.08634 0.00000 -0.00023 0.00020 -0.00002 2.08631 A22 2.12695 0.00001 -0.00008 0.00010 0.00003 2.12698 A23 2.12677 -0.00002 -0.00004 -0.00006 -0.00010 2.12668 A24 2.02945 0.00001 0.00011 -0.00005 0.00006 2.02952 D1 -3.13458 0.00004 0.00063 0.00034 0.00097 -3.13361 D2 0.01745 0.00002 -0.00018 0.00046 0.00028 0.01773 D3 0.00427 -0.00002 -0.00006 -0.00021 -0.00027 0.00400 D4 -3.12688 -0.00004 -0.00087 -0.00009 -0.00096 -3.12784 D5 -2.26857 -0.00001 0.00157 -0.00038 0.00119 -2.26739 D6 -0.20290 0.00002 0.00127 -0.00001 0.00126 -0.20164 D7 1.90808 0.00003 0.00163 -0.00003 0.00160 1.90968 D8 0.88312 -0.00003 0.00079 -0.00027 0.00052 0.88364 D9 2.94880 0.00000 0.00049 0.00010 0.00059 2.94939 D10 -1.22341 0.00001 0.00085 0.00009 0.00093 -1.22247 D11 -3.05272 -0.00002 0.00038 -0.00189 -0.00151 -3.05423 D12 -1.00917 -0.00001 0.00015 -0.00165 -0.00149 -1.01067 D13 1.11282 -0.00003 0.00005 -0.00189 -0.00184 1.11098 D14 1.10845 0.00001 0.00051 -0.00166 -0.00115 1.10730 D15 -3.13118 0.00002 0.00028 -0.00142 -0.00114 -3.13232 D16 -1.00919 -0.00001 0.00017 -0.00166 -0.00148 -1.01067 D17 -0.93506 0.00000 0.00074 -0.00195 -0.00120 -0.93627 D18 1.10849 0.00000 0.00051 -0.00170 -0.00119 1.10730 D19 -3.05270 -0.00002 0.00041 -0.00194 -0.00154 -3.05424 D20 1.90802 0.00003 0.00152 0.00016 0.00168 1.90971 D21 -1.22348 0.00001 0.00078 0.00024 0.00102 -1.22246 D22 -0.20296 0.00002 0.00120 0.00014 0.00134 -0.20162 D23 2.94873 0.00000 0.00046 0.00022 0.00068 2.94940 D24 -2.26862 -0.00001 0.00148 -0.00022 0.00126 -2.26736 D25 0.88306 -0.00003 0.00073 -0.00013 0.00060 0.88366 D26 -3.12694 -0.00004 -0.00081 -0.00010 -0.00091 -3.12785 D27 0.01741 0.00002 -0.00012 0.00045 0.00032 0.01773 D28 0.00423 -0.00002 -0.00004 -0.00019 -0.00022 0.00401 D29 -3.13461 0.00004 0.00064 0.00036 0.00101 -3.13360 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003195 0.001800 NO RMS Displacement 0.001329 0.001200 NO Predicted change in Energy=-3.357072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.481324 3.509018 1.547019 2 6 0 -2.751770 3.244808 0.483576 3 1 0 -3.070809 4.005373 2.407395 4 1 0 -4.520087 3.244000 1.601774 5 1 0 -3.202761 2.752875 -0.360033 6 6 0 -1.284553 3.575714 0.351338 7 1 0 -1.107082 4.097802 -0.583345 8 1 0 -0.987974 4.232041 1.162332 9 6 0 -0.386092 2.306579 0.380341 10 1 0 0.653812 2.614718 0.371200 11 1 0 -0.570530 1.779465 1.310845 12 6 0 -0.648702 1.389158 -0.789742 13 6 0 0.186297 1.201009 -1.789913 14 1 0 -1.593056 0.874163 -0.783299 15 1 0 -0.048011 0.547311 -2.608472 16 1 0 1.142180 1.690684 -1.830484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316422 0.000000 3 H 1.074774 2.093162 0.000000 4 H 1.073434 2.092203 1.824588 0.000000 5 H 2.070313 1.075670 3.040530 2.413554 0.000000 6 C 2.501980 1.509872 2.757297 3.484581 2.205138 7 H 3.243785 2.137971 3.579007 4.141537 2.500113 8 H 2.624413 2.132209 2.437163 3.693935 3.067704 9 C 3.519582 2.547031 3.768628 4.411414 2.946346 10 H 4.391091 3.465204 4.466857 5.355329 3.927715 11 H 3.394090 2.754888 3.522567 4.222381 3.266190 12 C 4.240048 3.080207 4.788828 4.914002 2.927045 13 C 5.469320 4.240059 6.007544 6.150399 3.992312 14 H 3.992292 2.927037 4.708371 4.457826 2.509953 15 H 6.150402 4.914017 6.801060 6.708038 4.457851 16 H 6.007550 4.788844 6.408329 6.801063 4.708395 6 7 8 9 10 6 C 0.000000 7 H 1.085220 0.000000 8 H 1.084636 1.754877 0.000000 9 C 1.555241 2.158007 2.163602 0.000000 10 H 2.163601 2.492277 2.436614 1.084635 0.000000 11 H 2.158006 3.041468 2.492277 1.085221 1.754877 12 C 2.547037 2.754898 3.465210 1.509874 2.132212 13 C 3.519599 3.394119 4.391106 2.501982 2.624414 14 H 2.946346 3.266190 3.927715 2.205139 3.067706 15 H 4.411432 4.222411 5.355345 3.484584 3.693937 16 H 3.768649 3.522606 4.466878 2.757297 2.437161 11 12 13 14 15 11 H 0.000000 12 C 2.137970 0.000000 13 C 3.243778 1.316421 0.000000 14 H 2.500114 1.075670 2.070314 0.000000 15 H 4.141530 2.092203 1.073434 2.413556 0.000000 16 H 3.578995 2.093160 1.074774 3.040530 1.824587 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 2.727540 -0.366244 -0.197151 2 6 0 1.510652 -0.438535 0.299762 3 1 0 3.166858 0.570685 -0.487499 4 1 0 3.337583 -1.239193 -0.331571 5 1 0 1.110305 -1.395315 0.584999 6 6 0 0.597608 0.747610 0.497558 7 1 0 0.200421 0.742843 1.507471 8 1 0 1.162397 1.664035 0.364842 9 6 0 -0.597601 0.747601 -0.497556 10 1 0 -1.162388 1.664029 -0.364857 11 1 0 -0.200413 0.742814 -1.507469 12 6 0 -1.510650 -0.438541 -0.299746 13 6 0 -2.727549 -0.366238 0.197137 14 1 0 -1.110297 -1.395328 -0.584955 15 1 0 -3.337597 -1.239182 0.331563 16 1 0 -3.166873 0.570699 0.487448 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9368264 1.6563492 1.5527084 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4677818928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691530352 A.U. after 13 cycles Convg = 0.5674D-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 -0.000007220 0.000002371 -0.000018232 2 6 0.000005265 -0.000003168 0.000019954 3 1 0.000004781 -0.000002984 0.000002860 4 1 0.000001414 -0.000001100 0.000000650 5 1 -0.000005990 -0.000004593 -0.000004090 6 6 -0.000016549 0.000024468 0.000009406 7 1 0.000007640 -0.000003332 -0.000000768 8 1 0.000008770 -0.000010587 -0.000009005 9 6 0.000023757 -0.000020030 -0.000005466 10 1 -0.000012847 0.000007115 0.000006182 11 1 -0.000002410 0.000007258 0.000003706 12 6 0.000009734 0.000015236 -0.000008465 13 6 -0.000009453 -0.000015145 0.000007273 14 1 -0.000006252 -0.000003998 -0.000003720 15 1 -0.000000490 0.000001927 0.000000058 16 1 -0.000000150 0.000006562 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024468 RMS 0.000009631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011668 RMS 0.000005152 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.37D-07 DEPred=-3.36D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.17D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00237 0.00323 0.01414 0.01982 Eigenvalues --- 0.03068 0.03069 0.03128 0.03999 0.04408 Eigenvalues --- 0.04640 0.05237 0.05358 0.09111 0.09219 Eigenvalues --- 0.12725 0.13286 0.15232 0.15995 0.16000 Eigenvalues --- 0.16000 0.16013 0.16175 0.20289 0.21923 Eigenvalues --- 0.21998 0.22150 0.27265 0.28527 0.31064 Eigenvalues --- 0.33875 0.33875 0.33875 0.33989 0.34350 Eigenvalues --- 0.36140 0.36682 0.37230 0.37230 0.37772 Eigenvalues --- 0.60482 0.65251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.48466521D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97481 0.01616 0.00602 0.00184 0.00116 Iteration 1 RMS(Cart)= 0.00009441 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48768 -0.00001 0.00000 -0.00002 -0.00002 2.48766 R2 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 R3 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R4 2.03272 0.00001 0.00001 0.00001 0.00002 2.03274 R5 2.85324 0.00000 0.00000 0.00000 0.00000 2.85324 R6 2.05077 0.00000 0.00001 0.00000 0.00000 2.05077 R7 2.04966 -0.00001 0.00000 -0.00003 -0.00003 2.04964 R8 2.93898 0.00000 -0.00003 0.00005 0.00002 2.93900 R9 2.04966 -0.00001 0.00000 -0.00003 -0.00003 2.04964 R10 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R11 2.85325 0.00000 0.00000 0.00000 0.00000 2.85324 R12 2.48767 -0.00001 0.00000 -0.00002 -0.00002 2.48766 R13 2.03272 0.00001 0.00001 0.00001 0.00002 2.03274 R14 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00000 0.00000 0.00001 2.03103 A1 2.12668 0.00000 0.00000 -0.00003 -0.00003 2.12665 A2 2.12698 0.00000 0.00000 0.00002 0.00001 2.12699 A3 2.02952 0.00000 0.00000 0.00001 0.00002 2.02953 A4 2.08631 -0.00001 -0.00001 -0.00003 -0.00004 2.08627 A5 2.17160 0.00001 0.00001 0.00003 0.00004 2.17164 A6 2.02524 0.00000 0.00000 0.00000 0.00000 2.02524 A7 1.91748 0.00001 -0.00001 0.00006 0.00005 1.91754 A8 1.91011 0.00001 0.00000 0.00009 0.00010 1.91021 A9 1.96157 -0.00001 0.00001 -0.00004 -0.00003 1.96154 A10 1.88406 0.00000 -0.00002 0.00002 0.00000 1.88406 A11 1.89038 0.00000 0.00001 -0.00008 -0.00007 1.89032 A12 1.89852 -0.00001 0.00000 -0.00006 -0.00006 1.89846 A13 1.89852 -0.00001 0.00000 -0.00005 -0.00006 1.89846 A14 1.89038 0.00000 0.00001 -0.00008 -0.00007 1.89031 A15 1.96157 -0.00001 0.00001 -0.00004 -0.00003 1.96154 A16 1.88406 0.00000 -0.00001 0.00002 0.00000 1.88406 A17 1.91011 0.00001 0.00000 0.00009 0.00010 1.91021 A18 1.91748 0.00001 -0.00001 0.00006 0.00006 1.91754 A19 2.17160 0.00001 0.00001 0.00003 0.00004 2.17164 A20 2.02524 0.00000 0.00000 0.00000 0.00000 2.02524 A21 2.08631 -0.00001 -0.00001 -0.00004 -0.00004 2.08627 A22 2.12698 0.00000 0.00000 0.00002 0.00001 2.12699 A23 2.12668 0.00000 0.00000 -0.00003 -0.00003 2.12665 A24 2.02952 0.00000 0.00000 0.00001 0.00002 2.02953 D1 -3.13361 0.00000 -0.00001 -0.00007 -0.00008 -3.13369 D2 0.01773 0.00000 -0.00004 -0.00011 -0.00015 0.01758 D3 0.00400 0.00000 0.00000 0.00008 0.00008 0.00408 D4 -3.12784 0.00000 -0.00003 0.00003 0.00001 -3.12784 D5 -2.26739 0.00000 0.00013 -0.00005 0.00008 -2.26731 D6 -0.20164 0.00001 0.00011 0.00006 0.00017 -0.20147 D7 1.90968 0.00000 0.00012 0.00003 0.00015 1.90983 D8 0.88364 -0.00001 0.00011 -0.00009 0.00001 0.88366 D9 2.94939 0.00001 0.00008 0.00002 0.00010 2.94949 D10 -1.22247 0.00000 0.00009 -0.00001 0.00008 -1.22239 D11 -3.05423 0.00000 0.00007 -0.00008 -0.00001 -3.05424 D12 -1.01067 0.00000 0.00005 -0.00013 -0.00008 -1.01074 D13 1.11098 0.00000 0.00006 -0.00013 -0.00007 1.11091 D14 1.10730 0.00000 0.00006 -0.00008 -0.00001 1.10729 D15 -3.13232 0.00000 0.00005 -0.00013 -0.00008 -3.13240 D16 -1.01067 0.00000 0.00005 -0.00013 -0.00008 -1.01075 D17 -0.93627 0.00001 0.00008 -0.00002 0.00005 -0.93621 D18 1.10730 0.00000 0.00006 -0.00008 -0.00001 1.10729 D19 -3.05424 0.00000 0.00007 -0.00008 -0.00001 -3.05424 D20 1.90971 0.00000 0.00009 0.00004 0.00013 1.90984 D21 -1.22246 0.00000 0.00007 0.00001 0.00008 -1.22238 D22 -0.20162 0.00001 0.00009 0.00007 0.00016 -0.20146 D23 2.94940 0.00001 0.00007 0.00004 0.00010 2.94951 D24 -2.26736 0.00000 0.00011 -0.00004 0.00007 -2.26730 D25 0.88366 -0.00001 0.00009 -0.00008 0.00001 0.88367 D26 -3.12785 0.00000 -0.00002 0.00004 0.00001 -3.12784 D27 0.01773 0.00000 -0.00003 -0.00012 -0.00015 0.01758 D28 0.00401 0.00000 0.00000 0.00007 0.00007 0.00408 D29 -3.13360 0.00000 -0.00001 -0.00008 -0.00009 -3.13369 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-6.809949D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5552 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8497 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8671 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2828 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.5369 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.4234 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.0376 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.8637 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.4414 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.3895 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9485 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.311 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7771 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.777 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3109 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3898 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9485 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4415 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8635 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.4234 -DE/DX = 0.0 ! ! A20 A(9,12,14) 116.0375 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.537 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8672 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8497 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2828 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.5425 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 1.016 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.2293 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.2122 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -129.9118 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -11.5532 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 109.4167 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 50.629 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 168.9876 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -70.0425 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -174.9947 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -57.907 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 63.6545 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4436 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.4687 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.9072 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.6442 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4436 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -174.995 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 109.4182 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -70.0416 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -11.5519 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 168.9883 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -129.9104 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 50.6298 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.2126 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 1.0158 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2295 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.481324 3.509018 1.547019 2 6 0 -2.751770 3.244808 0.483576 3 1 0 -3.070809 4.005373 2.407395 4 1 0 -4.520087 3.244000 1.601774 5 1 0 -3.202761 2.752875 -0.360033 6 6 0 -1.284553 3.575714 0.351338 7 1 0 -1.107082 4.097802 -0.583345 8 1 0 -0.987974 4.232041 1.162332 9 6 0 -0.386092 2.306579 0.380341 10 1 0 0.653812 2.614718 0.371200 11 1 0 -0.570530 1.779465 1.310845 12 6 0 -0.648702 1.389158 -0.789742 13 6 0 0.186297 1.201009 -1.789913 14 1 0 -1.593056 0.874163 -0.783299 15 1 0 -0.048011 0.547311 -2.608472 16 1 0 1.142180 1.690684 -1.830484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316422 0.000000 3 H 1.074774 2.093162 0.000000 4 H 1.073434 2.092203 1.824588 0.000000 5 H 2.070313 1.075670 3.040530 2.413554 0.000000 6 C 2.501980 1.509872 2.757297 3.484581 2.205138 7 H 3.243785 2.137971 3.579007 4.141537 2.500113 8 H 2.624413 2.132209 2.437163 3.693935 3.067704 9 C 3.519582 2.547031 3.768628 4.411414 2.946346 10 H 4.391091 3.465204 4.466857 5.355329 3.927715 11 H 3.394090 2.754888 3.522567 4.222381 3.266190 12 C 4.240048 3.080207 4.788828 4.914002 2.927045 13 C 5.469320 4.240059 6.007544 6.150399 3.992312 14 H 3.992292 2.927037 4.708371 4.457826 2.509953 15 H 6.150402 4.914017 6.801060 6.708038 4.457851 16 H 6.007550 4.788844 6.408329 6.801063 4.708395 6 7 8 9 10 6 C 0.000000 7 H 1.085220 0.000000 8 H 1.084636 1.754877 0.000000 9 C 1.555241 2.158007 2.163602 0.000000 10 H 2.163601 2.492277 2.436614 1.084635 0.000000 11 H 2.158006 3.041468 2.492277 1.085221 1.754877 12 C 2.547037 2.754898 3.465210 1.509874 2.132212 13 C 3.519599 3.394119 4.391106 2.501982 2.624414 14 H 2.946346 3.266190 3.927715 2.205139 3.067706 15 H 4.411432 4.222411 5.355345 3.484584 3.693937 16 H 3.768649 3.522606 4.466878 2.757297 2.437161 11 12 13 14 15 11 H 0.000000 12 C 2.137970 0.000000 13 C 3.243778 1.316421 0.000000 14 H 2.500114 1.075670 2.070314 0.000000 15 H 4.141530 2.092203 1.073434 2.413556 0.000000 16 H 3.578995 2.093160 1.074774 3.040530 1.824587 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 2.727540 -0.366244 -0.197151 2 6 0 1.510652 -0.438535 0.299762 3 1 0 3.166858 0.570685 -0.487499 4 1 0 3.337583 -1.239193 -0.331571 5 1 0 1.110305 -1.395315 0.584999 6 6 0 0.597608 0.747610 0.497558 7 1 0 0.200421 0.742843 1.507471 8 1 0 1.162397 1.664035 0.364842 9 6 0 -0.597601 0.747601 -0.497556 10 1 0 -1.162388 1.664029 -0.364857 11 1 0 -0.200413 0.742814 -1.507469 12 6 0 -1.510650 -0.438541 -0.299746 13 6 0 -2.727549 -0.366238 0.197137 14 1 0 -1.110297 -1.395328 -0.584955 15 1 0 -3.337597 -1.239182 0.331563 16 1 0 -3.166873 0.570699 0.487448 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9368264 1.6563492 1.5527084 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73717 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56499 -0.55839 -0.53464 -0.50902 -0.47432 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18512 0.18928 0.28325 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34622 0.36225 0.37545 Alpha virt. eigenvalues -- 0.38048 0.39773 0.45088 0.49783 0.52814 Alpha virt. eigenvalues -- 0.58398 0.61657 0.85085 0.89121 0.94308 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01039 1.02238 1.03409 Alpha virt. eigenvalues -- 1.09214 1.09387 1.11379 1.11962 1.13218 Alpha virt. eigenvalues -- 1.19801 1.20944 1.28288 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39428 1.41411 1.43198 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63142 1.64853 1.67813 Alpha virt. eigenvalues -- 1.72744 1.76911 1.99123 2.09021 2.35751 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196563 0.541314 0.399740 0.396482 -0.041777 -0.081038 2 C 0.541314 5.292929 -0.054862 -0.051308 0.398317 0.269568 3 H 0.399740 -0.054862 0.469883 -0.021693 0.002279 -0.001878 4 H 0.396482 -0.051308 -0.021693 0.466167 -0.001997 0.002588 5 H -0.041777 0.398317 0.002279 -0.001997 0.454050 -0.038320 6 C -0.081038 0.269568 -0.001878 0.002588 -0.038320 5.452923 7 H 0.001477 -0.046032 0.000056 -0.000060 -0.000703 0.382232 8 H 0.001128 -0.050745 0.002310 0.000060 0.002160 0.391615 9 C 0.000615 -0.089715 0.000052 -0.000067 -0.000599 0.249687 10 H -0.000035 0.003776 -0.000002 0.000001 -0.000032 -0.039386 11 H 0.001359 -0.000136 0.000085 -0.000012 0.000242 -0.048024 12 C 0.000114 0.000235 0.000000 0.000002 0.001726 -0.089713 13 C 0.000000 0.000114 0.000000 0.000000 0.000110 0.000615 14 H 0.000110 0.001727 0.000000 -0.000002 0.000275 -0.000599 15 H 0.000000 0.000002 0.000000 0.000000 -0.000002 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001477 0.001128 0.000615 -0.000035 0.001359 0.000114 2 C -0.046032 -0.050745 -0.089715 0.003776 -0.000136 0.000235 3 H 0.000056 0.002310 0.000052 -0.000002 0.000085 0.000000 4 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 5 H -0.000703 0.002160 -0.000599 -0.000032 0.000242 0.001726 6 C 0.382232 0.391615 0.249687 -0.039386 -0.048024 -0.089713 7 H 0.503030 -0.022053 -0.048023 -0.000591 0.003401 -0.000136 8 H -0.022053 0.496413 -0.039386 -0.002238 -0.000592 0.003776 9 C -0.048023 -0.039386 5.452922 0.391614 0.382232 0.269568 10 H -0.000591 -0.002238 0.391614 0.496413 -0.022053 -0.050744 11 H 0.003401 -0.000592 0.382232 -0.022053 0.503031 -0.046032 12 C -0.000136 0.003776 0.269568 -0.050744 -0.046032 5.292926 13 C 0.001359 -0.000035 -0.081038 0.001128 0.001477 0.541314 14 H 0.000242 -0.000032 -0.038320 0.002160 -0.000703 0.398316 15 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051308 16 H 0.000085 -0.000002 -0.001878 0.002310 0.000056 -0.054862 13 14 15 16 1 C 0.000000 0.000110 0.000000 0.000000 2 C 0.000114 0.001727 0.000002 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 -0.000002 0.000000 0.000000 5 H 0.000110 0.000275 -0.000002 0.000000 6 C 0.000615 -0.000599 -0.000067 0.000052 7 H 0.001359 0.000242 -0.000012 0.000085 8 H -0.000035 -0.000032 0.000001 -0.000002 9 C -0.081038 -0.038320 0.002588 -0.001878 10 H 0.001128 0.002160 0.000060 0.002310 11 H 0.001477 -0.000703 -0.000060 0.000056 12 C 0.541314 0.398316 -0.051308 -0.054862 13 C 5.196563 -0.041777 0.396482 0.399740 14 H -0.041777 0.454050 -0.001997 0.002279 15 H 0.396482 -0.001997 0.466167 -0.021693 16 H 0.399740 0.002279 -0.021693 0.469883 Mulliken atomic charges: 1 1 C -0.416053 2 C -0.215183 3 H 0.204030 4 H 0.209840 5 H 0.224270 6 C -0.450254 7 H 0.225729 8 H 0.217622 9 C -0.450253 10 H 0.217621 11 H 0.225729 12 C -0.215183 13 C -0.416053 14 H 0.224270 15 H 0.209840 16 H 0.204030 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002183 2 C 0.009087 6 C -0.006904 9 C -0.006903 12 C 0.009087 13 C -0.002184 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1280 Z= 0.0000 Tot= 0.1280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8383 YY= -36.5662 ZZ= -41.5244 XY= 0.0000 XZ= -2.1781 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1380 YY= 2.4101 ZZ= -2.5481 XY= 0.0000 XZ= -2.1781 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -1.6807 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4879 XXZ= -0.0003 XZZ= 0.0002 YZZ= 1.2944 YYZ= 0.0000 XYZ= -0.7488 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3816 YYYY= -147.2976 ZZZZ= -92.3633 XXXY= -0.0003 XXXZ= -35.2081 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -2.2363 ZZZY= 0.0000 XXYY= -156.3722 XXZZ= -180.4197 YYZZ= -42.7005 XXYZ= -0.0003 YYXZ= -1.9366 ZZXY= 0.0000 N-N= 2.164677818928D+02 E-N=-9.711226044392D+02 KE= 2.312815110599D+02 1|1|UNPC-CHWS-LAP03|FOpt|RHF|3-21G|C6H10|XX108|05-Nov-2011|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,-3.4813241809,3.5 09017637,1.547018632|C,-2.7517704836,3.2448075671,0.4835758741|H,-3.07 08088835,4.0053731486,2.4073949531|H,-4.5200869464,3.2440001637,1.6017 74252|H,-3.202760653,2.7528754464,-0.360033215|C,-1.2845528353,3.57571 40632,0.3513379071|H,-1.1070821418,4.0978016839,-0.5833449266|H,-0.987 9740309,4.2320409037,1.16233157|C,-0.3860917856,2.3065794929,0.3803410 011|H,0.653812396,2.6147177774,0.3712000195|H,-0.5705304545,1.77946508 88,1.3108446528|C,-0.648701705,1.3891581589,-0.789742355|C,0.186297485 4,1.2010093998,-1.7899125427|H,-1.5930561814,0.874162979,-0.783299129| H,-0.0480105148,0.5473114838,-2.608471885|H,1.1421798252,1.6906843857, -1.8304843084||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6915304|RMSD =5.674e-009|RMSF=9.631e-006|Dipole=0.0367316,0.0265034,0.022038|Quadru pole=0.7925868,-1.5087904,0.7162036,1.6150227,-0.2770136,1.2781538|PG= C01 [X(C6H10)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 05 11:39:44 2011.