Entering Link 1 = C:\G09W\l1.exe PID= 3464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Gauche\MS_15_hexadiene_gauche3_react.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; ----------------------------- MS_15_hexadiene_gauche3_react ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.57895 -0.7929 -0.69677 H 0.43972 -0.86968 -1.14889 H -1.29214 -0.4752 -1.49579 C -1.0079 -2.14074 -0.08775 H -0.25378 -2.43058 0.68382 H -0.99188 -2.91022 -0.89747 C -2.41212 -2.03455 0.53554 H -2.59239 -1.33876 1.32818 C -0.54469 0.30585 0.38174 H 0.10178 0.20225 1.22805 C -1.33052 1.40351 0.26262 H -1.97902 1.51269 -0.58143 H -1.30236 2.16359 1.0152 C -3.4203 -2.81932 0.08358 H -3.2461 -3.51697 -0.70879 H -4.39384 -2.74102 0.52059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1171 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.1171 estimate D2E/DX2 ! ! R6 R(4,6) 1.1171 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.193 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7248 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.191 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.7282 estimate D2E/DX2 ! ! A5 A(3,1,9) 108.1922 estimate D2E/DX2 ! ! A6 A(4,1,9) 110.7128 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.191 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.1922 estimate D2E/DX2 ! ! A9 A(1,4,7) 110.7128 estimate D2E/DX2 ! ! A10 A(5,4,6) 108.193 estimate D2E/DX2 ! ! A11 A(5,4,7) 110.7248 estimate D2E/DX2 ! ! A12 A(6,4,7) 110.7282 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.8865 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 58.495 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -58.501 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 179.9945 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 178.5021 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 61.5062 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -59.9983 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -61.4996 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -178.4955 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -61.4996 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 118.5004 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -178.4955 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 1.5045 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -120.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -60.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 120.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 59.9945 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -120.0055 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -179.9983 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 0.0017 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578954 -0.792897 -0.696770 2 1 0 0.439724 -0.869682 -1.148892 3 1 0 -1.292145 -0.475200 -1.495789 4 6 0 -1.007900 -2.140744 -0.087745 5 1 0 -0.253782 -2.430582 0.683822 6 1 0 -0.991877 -2.910218 -0.897471 7 6 0 -2.412120 -2.034549 0.535544 8 1 0 -2.592391 -1.338755 1.328181 9 6 0 -0.544693 0.305849 0.381740 10 1 0 0.101779 0.202247 1.228051 11 6 0 -1.330516 1.403510 0.262621 12 1 0 -1.979020 1.512694 -0.581429 13 1 0 -1.302362 2.163593 1.015203 14 6 0 -3.420297 -2.819323 0.083576 15 1 0 -3.246100 -3.516975 -0.708786 16 1 0 -4.393843 -2.741023 0.520586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117146 0.000000 3 H 1.117140 1.809785 0.000000 4 C 1.540000 2.199375 2.199413 0.000000 5 H 2.166514 2.505235 3.106834 1.117146 0.000000 6 H 2.166526 2.505291 2.525363 1.117140 1.809785 7 C 2.533929 3.511019 2.795036 1.540000 2.199375 8 H 2.907287 3.943304 3.226635 2.271265 2.660145 9 C 1.540000 2.166514 2.166526 2.533929 2.768381 10 H 2.271265 2.629277 3.133889 2.907287 2.711900 11 C 2.511867 3.208351 2.573524 3.576112 4.004625 12 H 2.699859 3.442100 2.293376 3.812402 4.486283 13 H 3.492135 4.113263 3.642584 4.453148 4.723958 14 C 3.576112 4.496648 3.538126 2.511867 3.246264 15 H 3.812402 4.559293 3.699960 2.699859 3.474704 16 H 4.453148 5.445406 4.338231 3.492135 4.154891 6 7 8 9 10 6 H 0.000000 7 C 2.199413 0.000000 8 H 3.159852 1.070000 0.000000 9 C 3.489906 2.998066 2.791691 0.000000 10 H 3.924458 3.435478 3.105361 1.070000 0.000000 11 C 4.479814 3.614498 3.201213 1.355200 2.103938 12 H 4.542740 3.744080 3.486201 2.107479 3.053066 13 H 5.431233 4.368756 3.745474 2.103938 2.421527 14 C 2.620675 1.355200 2.103938 4.257312 4.779616 15 H 2.342066 2.107479 3.053066 4.806332 5.365840 16 H 3.689564 2.103938 2.421527 4.911075 5.419775 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 4.715036 4.613663 5.493909 0.000000 15 H 5.368823 5.188380 6.246528 1.070000 0.000000 16 H 5.160200 5.013972 5.818691 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661551 0.959151 0.458294 2 1 0 1.086934 1.987113 0.560073 3 1 0 0.578102 0.513539 1.479307 4 6 0 -0.714973 1.004733 -0.230694 5 1 0 -0.587586 1.480883 -1.233225 6 1 0 -1.389426 1.652847 0.380095 7 6 0 -1.301045 -0.412462 -0.370977 8 1 0 -0.771482 -1.155502 -0.929862 9 6 0 1.651492 0.107887 -0.358386 10 1 0 1.889605 0.385069 -1.364056 11 6 0 2.222096 -0.991084 0.192288 12 1 0 1.987889 -1.273261 1.197486 13 1 0 2.909184 -1.578617 -0.380090 14 6 0 -2.485202 -0.721731 0.210997 15 1 0 -3.019355 0.017086 0.771112 16 1 0 -2.887382 -1.708117 0.110032 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5114045 2.0022917 1.7011033 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3918298560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682168956 A.U. after 12 cycles Convg = 0.3449D-08 -V/T = 2.0036 ********************************************************************** 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 -- -11.17900 -11.17817 -11.17719 -11.17559 -11.16192 Alpha occ. eigenvalues -- -11.15847 -1.09068 -1.03699 -0.96800 -0.85029 Alpha occ. eigenvalues -- -0.76872 -0.74600 -0.64884 -0.62793 -0.59250 Alpha occ. eigenvalues -- -0.58888 -0.54749 -0.52272 -0.50226 -0.47201 Alpha occ. eigenvalues -- -0.46219 -0.35780 -0.34782 Alpha virt. eigenvalues -- 0.17868 0.18449 0.28572 0.29193 0.30480 Alpha virt. eigenvalues -- 0.30946 0.32597 0.35247 0.36205 0.37173 Alpha virt. eigenvalues -- 0.37868 0.38586 0.44069 0.48698 0.51269 Alpha virt. eigenvalues -- 0.57854 0.58294 0.87686 0.89763 0.95175 Alpha virt. eigenvalues -- 0.95695 0.97253 1.01611 1.02000 1.03004 Alpha virt. eigenvalues -- 1.08820 1.09542 1.09738 1.10292 1.14115 Alpha virt. eigenvalues -- 1.16486 1.18089 1.28081 1.30531 1.34590 Alpha virt. eigenvalues -- 1.34784 1.38217 1.38585 1.39882 1.40848 Alpha virt. eigenvalues -- 1.41892 1.49448 1.61905 1.63808 1.64981 Alpha virt. eigenvalues -- 1.75720 1.77648 1.99416 2.09643 2.29323 Alpha virt. eigenvalues -- 2.47229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448896 0.382897 0.389201 0.230529 -0.050089 -0.041100 2 H 0.382897 0.514134 -0.020936 -0.042455 -0.000995 -0.001578 3 H 0.389201 -0.020936 0.496673 -0.040332 0.002924 -0.001354 4 C 0.230529 -0.042455 -0.040332 5.447046 0.381505 0.391499 5 H -0.050089 -0.000995 0.002924 0.381505 0.521203 -0.021092 6 H -0.041100 -0.001578 -0.001354 0.391499 -0.021092 0.496513 7 C -0.092323 0.003814 0.000170 0.278437 -0.043346 -0.043503 8 H -0.001253 0.000013 0.000222 -0.030869 0.000184 0.001474 9 C 0.274845 -0.047320 -0.048819 -0.092666 -0.001260 0.003699 10 H -0.032011 -0.000258 0.001718 0.000231 0.001412 -0.000027 11 C -0.083340 0.000993 0.001079 0.001109 0.000111 -0.000062 12 H -0.001816 0.000072 0.002345 0.000031 0.000003 -0.000001 13 H 0.002685 -0.000065 0.000120 -0.000080 0.000002 0.000001 14 C 0.001550 -0.000038 0.000831 -0.083494 0.000686 0.000873 15 H 0.000021 -0.000001 0.000045 -0.001668 0.000079 0.002212 16 H -0.000074 0.000000 -0.000009 0.002659 -0.000057 0.000098 7 8 9 10 11 12 1 C -0.092323 -0.001253 0.274845 -0.032011 -0.083340 -0.001816 2 H 0.003814 0.000013 -0.047320 -0.000258 0.000993 0.000072 3 H 0.000170 0.000222 -0.048819 0.001718 0.001079 0.002345 4 C 0.278437 -0.030869 -0.092666 0.000231 0.001109 0.000031 5 H -0.043346 0.000184 -0.001260 0.001412 0.000111 0.000003 6 H -0.043503 0.001474 0.003699 -0.000027 -0.000062 -0.000001 7 C 5.290965 0.393981 -0.003909 0.000147 0.000083 0.000078 8 H 0.393981 0.428750 0.004160 0.000062 0.001456 0.000016 9 C -0.003909 0.004160 5.308920 0.396566 0.533174 -0.052452 10 H 0.000147 0.000062 0.396566 0.447412 -0.039038 0.001956 11 C 0.000083 0.001456 0.533174 -0.039038 5.211513 0.398868 12 H 0.000078 0.000016 -0.052452 0.001956 0.398868 0.457500 13 H 0.000007 0.000038 -0.052193 -0.001180 0.393207 -0.018738 14 C 0.533476 -0.037421 0.000162 -0.000001 0.000058 0.000005 15 H -0.053096 0.001883 -0.000002 0.000000 -0.000001 0.000000 16 H -0.051826 -0.001138 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002685 0.001550 0.000021 -0.000074 2 H -0.000065 -0.000038 -0.000001 0.000000 3 H 0.000120 0.000831 0.000045 -0.000009 4 C -0.000080 -0.083494 -0.001668 0.002659 5 H 0.000002 0.000686 0.000079 -0.000057 6 H 0.000001 0.000873 0.002212 0.000098 7 C 0.000007 0.533476 -0.053096 -0.051826 8 H 0.000038 -0.037421 0.001883 -0.001138 9 C -0.052193 0.000162 -0.000002 0.000000 10 H -0.001180 -0.000001 0.000000 0.000000 11 C 0.393207 0.000058 -0.000001 0.000000 12 H -0.018738 0.000005 0.000000 0.000000 13 H 0.466432 0.000000 0.000000 0.000000 14 C 0.000000 5.213068 0.399030 0.393983 15 H 0.000000 0.399030 0.464206 -0.019079 16 H 0.000000 0.393983 -0.019079 0.465945 Mulliken atomic charges: 1 1 C -0.428618 2 H 0.211725 3 H 0.216122 4 C -0.441481 5 H 0.208731 6 H 0.212347 7 C -0.213157 8 H 0.238443 9 C -0.222905 10 H 0.223011 11 C -0.419212 12 H 0.212133 13 H 0.209763 14 C -0.422768 15 H 0.206371 16 H 0.209497 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000772 4 C -0.020403 7 C 0.025286 9 C 0.000106 11 C 0.002684 14 C -0.006901 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 761.4077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1545 Y= 0.2433 Z= -0.0917 Tot= 0.3025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7102 YY= -37.8121 ZZ= -38.7328 XY= -0.8113 XZ= -2.2283 YZ= 0.1790 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6252 YY= 1.2730 ZZ= 0.3522 XY= -0.8113 XZ= -2.2283 YZ= 0.1790 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3258 YYY= -0.8004 ZZZ= -0.2125 XYY= -0.4350 XXY= -5.1492 XXZ= 1.7734 XZZ= 4.2269 YZZ= 0.4177 YYZ= -0.4937 XYZ= -1.9966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -750.4295 YYYY= -225.8312 ZZZZ= -94.4246 XXXY= -10.0812 XXXZ= -29.4869 YYYX= 3.7729 YYYZ= 2.4889 ZZZX= -3.2036 ZZZY= -2.6734 XXYY= -145.9048 XXZZ= -139.4782 YYZZ= -53.8066 XXYZ= 2.5772 YYXZ= -0.0537 ZZXY= -3.7552 N-N= 2.163918298560D+02 E-N=-9.706680771247D+02 KE= 2.308430266036D+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 0.011072183 0.020223886 -0.004743413 2 1 -0.018683242 -0.001893980 0.006689200 3 1 0.014426501 -0.008861728 0.015437062 4 6 0.003635861 -0.009621522 0.003523558 5 1 -0.014821825 0.003201393 -0.012890779 6 1 -0.003007682 0.011777726 0.019208485 7 6 -0.020587804 -0.043129275 -0.030429305 8 1 0.004269677 0.002408693 0.000241073 9 6 -0.035759856 0.034136258 -0.026813022 10 1 0.003436299 -0.004203149 0.001067040 11 6 0.033532207 -0.040315087 0.011511445 12 1 -0.002357838 0.003873417 0.000305008 13 1 -0.003486431 0.004439646 -0.001045258 14 6 0.036093401 0.033829781 0.021480995 15 1 -0.004020977 -0.002624325 -0.001082279 16 1 -0.003740474 -0.003241734 -0.002459810 ------------------------------------------------------------------- Cartesian Forces: Max 0.043129275 RMS 0.017579796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043253137 RMS 0.010176827 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 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04164 Eigenvalues --- 0.04186 0.05231 0.05436 0.08791 0.09018 Eigenvalues --- 0.12530 0.12551 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21952 0.21961 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.31855 0.31855 0.31856 0.31856 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.90055044D-02 EMin= 2.36824129D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05899141 RMS(Int)= 0.00131271 Iteration 2 RMS(Cart)= 0.00209852 RMS(Int)= 0.00027915 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00027914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11110 -0.01961 0.00000 -0.05810 -0.05810 2.05300 R2 2.11109 -0.02277 0.00000 -0.06746 -0.06746 2.04363 R3 2.91018 0.00613 0.00000 0.02015 0.02015 2.93033 R4 2.91018 -0.01207 0.00000 -0.03967 -0.03967 2.87051 R5 2.11110 -0.01974 0.00000 -0.05848 -0.05848 2.05262 R6 2.11109 -0.02208 0.00000 -0.06541 -0.06541 2.04568 R7 2.91018 -0.01679 0.00000 -0.05520 -0.05520 2.85498 R8 2.02201 0.00103 0.00000 0.00262 0.00262 2.02463 R9 2.56096 -0.04325 0.00000 -0.07747 -0.07747 2.48348 R10 2.02201 0.00333 0.00000 0.00850 0.00850 2.03051 R11 2.56096 -0.04292 0.00000 -0.07688 -0.07688 2.48408 R12 2.02201 0.00158 0.00000 0.00405 0.00405 2.02605 R13 2.02201 0.00233 0.00000 0.00595 0.00595 2.02795 R14 2.02201 0.00186 0.00000 0.00475 0.00475 2.02675 R15 2.02201 0.00216 0.00000 0.00552 0.00552 2.02753 A1 1.88832 0.00115 0.00000 -0.00741 -0.00812 1.88020 A2 1.93251 -0.00443 0.00000 -0.03147 -0.03184 1.90067 A3 1.88829 -0.00083 0.00000 0.00566 0.00608 1.89437 A4 1.93257 -0.00354 0.00000 -0.01965 -0.02037 1.91220 A5 1.88831 -0.00039 0.00000 0.01528 0.01540 1.90371 A6 1.93230 0.00804 0.00000 0.03817 0.03821 1.97051 A7 1.88829 -0.00048 0.00000 0.01172 0.01173 1.90002 A8 1.88831 0.00247 0.00000 0.02739 0.02777 1.91608 A9 1.93230 0.00639 0.00000 0.03107 0.03107 1.96337 A10 1.88832 -0.00015 0.00000 -0.01344 -0.01428 1.87405 A11 1.93251 -0.00227 0.00000 -0.01259 -0.01322 1.91929 A12 1.93257 -0.00588 0.00000 -0.04304 -0.04360 1.88897 A13 2.09241 -0.01115 0.00000 -0.05344 -0.05348 2.03894 A14 2.09836 0.01265 0.00000 0.05293 0.05289 2.15124 A15 2.09241 -0.00150 0.00000 0.00051 0.00046 2.09288 A16 2.09241 -0.01214 0.00000 -0.05708 -0.05708 2.03533 A17 2.09836 0.01535 0.00000 0.06423 0.06423 2.16258 A18 2.09241 -0.00321 0.00000 -0.00715 -0.00715 2.08527 A19 2.09836 0.00220 0.00000 0.01232 0.01232 2.11067 A20 2.09241 0.00420 0.00000 0.02348 0.02348 2.11590 A21 2.09241 -0.00641 0.00000 -0.03580 -0.03580 2.05662 A22 2.09836 0.00272 0.00000 0.01519 0.01519 2.11354 A23 2.09241 0.00378 0.00000 0.02109 0.02109 2.11350 A24 2.09241 -0.00649 0.00000 -0.03628 -0.03628 2.05614 D1 1.02093 0.00227 0.00000 0.04186 0.04140 1.06233 D2 -1.02103 0.00139 0.00000 0.03677 0.03654 -0.98450 D3 3.14150 0.00310 0.00000 0.05305 0.05264 -3.08905 D4 3.11545 -0.00151 0.00000 -0.00093 -0.00070 3.11475 D5 1.07349 -0.00239 0.00000 -0.00603 -0.00557 1.06792 D6 -1.04717 -0.00068 0.00000 0.01026 0.01054 -1.03663 D7 -1.07337 0.00094 0.00000 0.03037 0.03032 -1.04305 D8 -3.11533 0.00006 0.00000 0.02528 0.02546 -3.08988 D9 1.04720 0.00178 0.00000 0.04156 0.04156 1.08876 D10 -1.07337 0.00064 0.00000 0.00763 0.00749 -1.06588 D11 2.06822 0.00069 0.00000 0.00925 0.00909 2.07731 D12 -3.11533 -0.00007 0.00000 0.00515 0.00541 -3.10992 D13 0.02626 -0.00002 0.00000 0.00677 0.00701 0.03327 D14 1.04720 -0.00040 0.00000 -0.00401 -0.00411 1.04309 D15 -2.09440 -0.00035 0.00000 -0.00239 -0.00250 -2.09690 D16 -1.04720 0.00067 0.00000 0.00624 0.00595 -1.04125 D17 2.09440 0.00012 0.00000 -0.01136 -0.01144 2.08295 D18 1.04710 0.00276 0.00000 0.03305 0.03252 1.07962 D19 -2.09449 0.00222 0.00000 0.01545 0.01512 -2.07937 D20 -3.14156 -0.00277 0.00000 -0.02027 -0.01976 3.12186 D21 0.00003 -0.00331 0.00000 -0.03787 -0.03715 -0.03712 D22 0.00000 0.00039 0.00000 0.01126 0.01141 0.01141 D23 3.14159 0.00053 0.00000 0.01442 0.01457 -3.12702 D24 -3.14159 -0.00016 0.00000 -0.00635 -0.00650 3.13509 D25 0.00000 -0.00002 0.00000 -0.00318 -0.00333 -0.00333 D26 0.00000 0.00003 0.00000 0.00033 0.00032 0.00032 D27 3.14159 0.00002 0.00000 0.00028 0.00027 -3.14133 D28 3.14159 0.00008 0.00000 0.00195 0.00196 -3.13963 D29 0.00000 0.00008 0.00000 0.00190 0.00191 0.00191 Item Value Threshold Converged? Maximum Force 0.043253 0.000450 NO RMS Force 0.010177 0.000300 NO Maximum Displacement 0.171930 0.001800 NO RMS Displacement 0.058456 0.001200 NO Predicted change in Energy=-1.015519D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603699 -0.770065 -0.683118 2 1 0 0.382848 -0.875936 -1.125585 3 1 0 -1.290831 -0.496505 -1.472126 4 6 0 -1.029098 -2.130600 -0.072755 5 1 0 -0.316611 -2.407409 0.698979 6 1 0 -0.996482 -2.899805 -0.833761 7 6 0 -2.425346 -2.094421 0.503148 8 1 0 -2.606430 -1.387916 1.287960 9 6 0 -0.555254 0.348885 0.343037 10 1 0 0.117814 0.215002 1.169840 11 6 0 -1.280097 1.443038 0.269653 12 1 0 -1.960392 1.599899 -0.544030 13 1 0 -1.211381 2.207367 1.019803 14 6 0 -3.401773 -2.862672 0.074767 15 1 0 -3.243170 -3.572173 -0.713737 16 1 0 -4.384596 -2.798744 0.500366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086399 0.000000 3 H 1.081443 1.750789 0.000000 4 C 1.550665 2.162458 2.167259 0.000000 5 H 2.161829 2.482677 3.051943 1.086202 0.000000 6 H 2.170890 2.466527 2.503997 1.082529 1.747562 7 C 2.545494 3.467482 2.782475 1.510789 2.140812 8 H 2.877120 3.875965 3.184884 2.211584 2.574789 9 C 1.519009 2.130040 2.133207 2.558370 2.789408 10 H 2.219097 2.555262 3.077419 2.891591 2.699532 11 C 2.502621 3.176432 2.606864 3.598769 3.992314 12 H 2.734354 3.458141 2.388427 3.873762 4.506174 13 H 3.483434 4.080565 3.677899 4.477150 4.711655 14 C 3.575277 4.439743 3.528130 2.487424 3.180429 15 H 3.849617 4.537325 3.721090 2.718658 3.452128 16 H 4.450994 5.391607 4.331560 3.469042 4.091588 6 7 8 9 10 6 H 0.000000 7 C 2.116039 0.000000 8 H 3.062587 1.071387 0.000000 9 C 3.483320 3.081010 2.848979 0.000000 10 H 3.867569 3.499368 3.163037 1.074499 0.000000 11 C 4.489794 3.725551 3.287919 1.314517 2.067018 12 H 4.610900 3.867915 3.563789 2.079985 3.028900 13 H 5.437378 4.499558 3.865764 2.083860 2.399748 14 C 2.571424 1.314203 2.068650 4.299853 4.801953 15 H 2.348210 2.081681 3.030380 4.869944 5.402478 16 H 3.642722 2.082004 2.402626 4.959454 5.459172 11 12 13 14 15 11 C 0.000000 12 H 1.072142 0.000000 13 H 1.073147 1.837282 0.000000 14 C 4.804023 4.730226 5.603232 0.000000 15 H 5.474765 5.331477 6.366820 1.072513 0.000000 16 H 5.261545 5.129873 5.949811 1.072923 1.837142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661300 0.927073 0.454034 2 1 0 1.036839 1.941610 0.553771 3 1 0 0.558545 0.514732 1.448486 4 6 0 -0.726759 0.970815 -0.235851 5 1 0 -0.614903 1.411529 -1.222306 6 1 0 -1.396494 1.607129 0.328445 7 6 0 -1.358612 -0.396711 -0.350388 8 1 0 -0.814942 -1.135642 -0.903807 9 6 0 1.680509 0.108688 -0.319817 10 1 0 1.899467 0.433868 -1.320249 11 6 0 2.289398 -0.951248 0.163656 12 1 0 2.087294 -1.297226 1.158111 13 1 0 3.003477 -1.498125 -0.421717 14 6 0 -2.508296 -0.708222 0.204876 15 1 0 -3.065468 0.014820 0.767951 16 1 0 -2.919052 -1.695068 0.112254 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9277743 1.9360247 1.6669716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6859872954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691962823 A.U. after 12 cycles Convg = 0.2776D-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 0.001972442 0.004329683 0.003426016 2 1 0.000121675 -0.001428883 -0.000287762 3 1 -0.001377851 -0.000815398 -0.001318176 4 6 -0.001174167 0.000796399 0.002915821 5 1 0.000213786 0.000479370 0.000948300 6 1 0.002579072 0.000173339 -0.002023080 7 6 0.003337998 0.000190552 -0.002415469 8 1 0.000782777 0.002106472 0.001621966 9 6 -0.001280637 -0.005469134 -0.003371131 10 1 0.001813717 -0.001946745 0.000566670 11 6 0.001021214 -0.000367042 0.001654475 12 1 -0.001761113 0.002661556 0.000033514 13 1 -0.001457690 0.001472976 -0.001281270 14 6 -0.001254129 0.001690706 0.001762500 15 1 -0.002533970 -0.001738150 -0.000884873 16 1 -0.001003123 -0.002135701 -0.001347501 ------------------------------------------------------------------- Cartesian Forces: Max 0.005469134 RMS 0.001955083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004989157 RMS 0.001772419 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.79D-03 DEPred=-1.02D-02 R= 9.64D-01 SS= 1.41D+00 RLast= 2.65D-01 DXNew= 5.0454D-01 7.9555D-01 Trust test= 9.64D-01 RLast= 2.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01246 0.01252 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.03929 Eigenvalues --- 0.03967 0.05294 0.05323 0.09148 0.09398 Eigenvalues --- 0.12790 0.12827 0.14991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.20924 0.21972 Eigenvalues --- 0.22000 0.22488 0.28037 0.28519 0.28740 Eigenvalues --- 0.31838 0.31855 0.31856 0.33313 0.37161 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37296 Eigenvalues --- 0.53926 0.59190 RFO step: Lambda=-1.26234366D-03 EMin= 2.36771563D-03 Quartic linear search produced a step of 0.00289. Iteration 1 RMS(Cart)= 0.05925072 RMS(Int)= 0.00155967 Iteration 2 RMS(Cart)= 0.00206418 RMS(Int)= 0.00004310 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00004308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05300 0.00037 -0.00017 -0.00127 -0.00144 2.05155 R2 2.04363 0.00163 -0.00019 0.00229 0.00210 2.04573 R3 2.93033 -0.00140 0.00006 -0.00407 -0.00401 2.92632 R4 2.87051 -0.00436 -0.00011 -0.01690 -0.01701 2.85350 R5 2.05262 0.00069 -0.00017 -0.00027 -0.00044 2.05218 R6 2.04568 0.00138 -0.00019 0.00158 0.00139 2.04708 R7 2.85498 0.00014 -0.00016 -0.00181 -0.00197 2.85301 R8 2.02463 0.00244 0.00001 0.00666 0.00667 2.03130 R9 2.48348 0.00499 -0.00022 0.00600 0.00577 2.48926 R10 2.03051 0.00181 0.00002 0.00522 0.00524 2.03575 R11 2.48408 0.00432 -0.00022 0.00479 0.00457 2.48865 R12 2.02605 0.00148 0.00001 0.00414 0.00415 2.03021 R13 2.02795 0.00006 0.00002 0.00041 0.00043 2.02838 R14 2.02675 0.00143 0.00001 0.00402 0.00403 2.03079 R15 2.02753 0.00026 0.00002 0.00092 0.00094 2.02847 A1 1.88020 -0.00017 -0.00002 0.00378 0.00360 1.88380 A2 1.90067 -0.00006 -0.00009 -0.00988 -0.00997 1.89070 A3 1.89437 0.00145 0.00002 0.00774 0.00760 1.90197 A4 1.91220 -0.00011 -0.00006 -0.00531 -0.00530 1.90690 A5 1.90371 0.00210 0.00004 0.01812 0.01811 1.92182 A6 1.97051 -0.00309 0.00011 -0.01366 -0.01354 1.95697 A7 1.90002 0.00060 0.00003 -0.00313 -0.00314 1.89688 A8 1.91608 -0.00141 0.00008 -0.01167 -0.01155 1.90454 A9 1.96337 -0.00207 0.00009 -0.00889 -0.00880 1.95457 A10 1.87405 -0.00007 -0.00004 0.00237 0.00224 1.87629 A11 1.91929 0.00026 -0.00004 -0.00177 -0.00188 1.91741 A12 1.88897 0.00276 -0.00013 0.02360 0.02345 1.91242 A13 2.03894 -0.00331 -0.00015 -0.01940 -0.01956 2.01938 A14 2.15124 0.00401 0.00015 0.02034 0.02049 2.17174 A15 2.09288 -0.00069 0.00000 -0.00089 -0.00089 2.09199 A16 2.03533 -0.00357 -0.00016 -0.02198 -0.02215 2.01318 A17 2.16258 0.00304 0.00019 0.01643 0.01661 2.17920 A18 2.08527 0.00053 -0.00002 0.00555 0.00553 2.09080 A19 2.11067 0.00218 0.00004 0.01404 0.01407 2.12474 A20 2.11590 0.00137 0.00007 0.00945 0.00951 2.12541 A21 2.05662 -0.00354 -0.00010 -0.02349 -0.02359 2.03302 A22 2.11354 0.00205 0.00004 0.01338 0.01341 2.12695 A23 2.11350 0.00170 0.00006 0.01142 0.01147 2.12497 A24 2.05614 -0.00375 -0.00010 -0.02477 -0.02489 2.03125 D1 1.06233 0.00036 0.00012 0.08360 0.08375 1.14608 D2 -0.98450 0.00089 0.00011 0.08921 0.08935 -0.89515 D3 -3.08905 -0.00026 0.00015 0.07326 0.07344 -3.01561 D4 3.11475 0.00006 0.00000 0.07939 0.07938 -3.08906 D5 1.06792 0.00059 -0.00002 0.08501 0.08498 1.15290 D6 -1.03663 -0.00056 0.00003 0.06905 0.06907 -0.96756 D7 -1.04305 0.00057 0.00009 0.08952 0.08958 -0.95347 D8 -3.08988 0.00110 0.00007 0.09513 0.09518 -2.99470 D9 1.08876 -0.00005 0.00012 0.07917 0.07927 1.16803 D10 -1.06588 0.00112 0.00002 0.05044 0.05053 -1.01536 D11 2.07731 0.00102 0.00003 0.04381 0.04394 2.12125 D12 -3.10992 -0.00065 0.00002 0.03155 0.03146 -3.07847 D13 0.03327 -0.00075 0.00002 0.02492 0.02487 0.05814 D14 1.04309 0.00006 -0.00001 0.03456 0.03454 1.07763 D15 -2.09690 -0.00003 -0.00001 0.02793 0.02795 -2.06894 D16 -1.04125 -0.00026 0.00002 0.00783 0.00782 -1.03342 D17 2.08295 -0.00019 -0.00003 0.01118 0.01111 2.09406 D18 1.07962 -0.00071 0.00009 -0.00347 -0.00339 1.07623 D19 -2.07937 -0.00065 0.00004 -0.00012 -0.00010 -2.07947 D20 3.12186 0.00095 -0.00006 0.01198 0.01198 3.13385 D21 -0.03712 0.00101 -0.00011 0.01533 0.01527 -0.02185 D22 0.01141 -0.00004 0.00003 -0.00213 -0.00210 0.00931 D23 -3.12702 -0.00030 0.00004 -0.01147 -0.01144 -3.13846 D24 3.13509 0.00001 -0.00002 0.00116 0.00115 3.13624 D25 -0.00333 -0.00026 -0.00001 -0.00819 -0.00819 -0.01152 D26 0.00032 0.00014 0.00000 0.00681 0.00684 0.00716 D27 -3.14133 0.00028 0.00000 0.01168 0.01171 -3.12962 D28 -3.13963 0.00005 0.00001 0.00003 0.00001 -3.13962 D29 0.00191 0.00019 0.00001 0.00489 0.00487 0.00678 Item Value Threshold Converged? Maximum Force 0.004989 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.160033 0.001800 NO RMS Displacement 0.059379 0.001200 NO Predicted change in Energy=-6.816241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616079 -0.767869 -0.694373 2 1 0 0.356807 -0.895404 -1.158948 3 1 0 -1.325200 -0.510945 -1.470942 4 6 0 -1.028842 -2.114628 -0.051060 5 1 0 -0.343130 -2.336782 0.761203 6 1 0 -0.929843 -2.904126 -0.786152 7 6 0 -2.446000 -2.082086 0.468499 8 1 0 -2.652388 -1.335103 1.213393 9 6 0 -0.532711 0.345934 0.321805 10 1 0 0.195950 0.204332 1.102524 11 6 0 -1.267960 1.438354 0.303247 12 1 0 -2.004796 1.610781 -0.459345 13 1 0 -1.159762 2.205225 1.046437 14 6 0 -3.408258 -2.882657 0.058236 15 1 0 -3.238994 -3.637139 -0.688070 16 1 0 -4.403290 -2.819943 0.455986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085635 0.000000 3 H 1.082553 1.753367 0.000000 4 C 1.548543 2.152660 2.162335 0.000000 5 H 2.157474 2.500893 3.046411 1.085968 0.000000 6 H 2.161127 2.414417 2.520429 1.083267 1.749405 7 C 2.535360 3.451453 2.736076 1.509748 2.138367 8 H 2.847434 3.857019 3.105853 2.200546 2.557442 9 C 1.510008 2.127156 2.139211 2.537625 2.725065 10 H 2.198500 2.519832 3.073800 2.865039 2.619994 11 C 2.507511 3.197548 2.636436 3.578602 3.913654 12 H 2.764371 3.513912 2.446815 3.872707 4.453552 13 H 3.487878 4.096048 3.707040 4.459010 4.623643 14 C 3.582598 4.427914 3.507497 2.502686 3.191732 15 H 3.887472 4.546276 3.748145 2.758368 3.489606 16 H 4.458397 5.382415 4.303390 3.484460 4.100183 6 7 8 9 10 6 H 0.000000 7 C 2.132752 0.000000 8 H 3.070371 1.074917 0.000000 9 C 3.456613 3.094750 2.848481 0.000000 10 H 3.807495 3.551000 3.239627 1.077274 0.000000 11 C 4.489794 3.715991 3.230646 1.316935 2.074774 12 H 4.652604 3.833122 3.449009 2.092144 3.043158 13 H 5.432929 4.513254 3.845742 2.091709 2.417575 14 C 2.618396 1.317258 2.073801 4.331517 4.859049 15 H 2.424687 2.093963 3.042866 4.920232 5.455453 16 H 3.689828 2.091787 2.417451 5.002216 5.542316 11 12 13 14 15 11 C 0.000000 12 H 1.074339 0.000000 13 H 1.073372 1.826150 0.000000 14 C 4.828255 4.735882 5.649674 0.000000 15 H 5.534286 5.395946 6.439328 1.074647 0.000000 16 H 5.290248 5.120735 6.010110 1.073418 1.825448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657066 0.913043 0.477804 2 1 0 1.010305 1.931241 0.608566 3 1 0 0.518358 0.479602 1.460052 4 6 0 -0.705514 0.960820 -0.256415 5 1 0 -0.547107 1.347025 -1.258952 6 1 0 -1.362185 1.651360 0.258759 7 6 0 -1.357205 -0.399163 -0.327726 8 1 0 -0.789814 -1.162287 -0.828881 9 6 0 1.691841 0.129666 -0.294002 10 1 0 1.940807 0.525670 -1.264423 11 6 0 2.285997 -0.962961 0.138969 12 1 0 2.060337 -1.385845 1.100452 13 1 0 3.024189 -1.475442 -0.448026 14 6 0 -2.534232 -0.688997 0.187806 15 1 0 -3.126310 0.047431 0.699649 16 1 0 -2.956299 -1.673205 0.114187 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0109232 1.9262166 1.6590211 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6480250109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692621486 A.U. after 11 cycles Convg = 0.9016D-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 -0.000034873 0.001652472 0.000703333 2 1 0.000724487 0.000171460 -0.000530364 3 1 -0.000435415 0.000082957 -0.000676085 4 6 -0.001613326 -0.000925401 0.000304677 5 1 0.000199826 -0.000192774 0.000877403 6 1 0.000138933 -0.000851106 -0.000394502 7 6 -0.000298505 -0.000838008 -0.000411329 8 1 0.000138976 0.000166381 0.000048822 9 6 -0.000021696 0.000449826 -0.000850907 10 1 -0.000061677 0.000124602 0.000023447 11 6 0.000668904 -0.000704387 0.000439175 12 1 0.000085374 0.000217862 -0.000080453 13 1 -0.000418185 -0.000026558 0.000170879 14 6 0.001231662 0.000700674 0.000714773 15 1 -0.000186472 -0.000139916 -0.000039616 16 1 -0.000118013 0.000111915 -0.000299255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652472 RMS 0.000578501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002179631 RMS 0.000435866 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.59D-04 DEPred=-6.82D-04 R= 9.66D-01 SS= 1.41D+00 RLast= 2.76D-01 DXNew= 8.4853D-01 8.2947D-01 Trust test= 9.66D-01 RLast= 2.76D-01 DXMaxT set to 8.29D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00259 0.01262 0.01274 Eigenvalues --- 0.02681 0.02681 0.02682 0.02738 0.03943 Eigenvalues --- 0.04033 0.05345 0.05386 0.08979 0.09444 Eigenvalues --- 0.12421 0.12788 0.13960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16062 0.20111 0.21973 Eigenvalues --- 0.22047 0.22402 0.27801 0.28580 0.29891 Eigenvalues --- 0.31855 0.31855 0.31891 0.33641 0.37066 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37257 Eigenvalues --- 0.53954 0.60083 RFO step: Lambda=-9.38922381D-05 EMin= 2.35432632D-03 Quartic linear search produced a step of 0.04045. Iteration 1 RMS(Cart)= 0.02047931 RMS(Int)= 0.00023143 Iteration 2 RMS(Cart)= 0.00028792 RMS(Int)= 0.00001278 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05155 0.00086 -0.00006 0.00255 0.00249 2.05405 R2 2.04573 0.00079 0.00008 0.00241 0.00249 2.04822 R3 2.92632 0.00218 -0.00016 0.00793 0.00776 2.93409 R4 2.85350 -0.00014 -0.00069 -0.00117 -0.00186 2.85164 R5 2.05218 0.00082 -0.00002 0.00247 0.00245 2.05463 R6 2.04708 0.00090 0.00006 0.00276 0.00281 2.04989 R7 2.85301 -0.00072 -0.00008 -0.00288 -0.00295 2.85006 R8 2.03130 0.00012 0.00027 0.00056 0.00083 2.03212 R9 2.48926 -0.00120 0.00023 -0.00244 -0.00221 2.48705 R10 2.03575 -0.00004 0.00021 0.00007 0.00029 2.03604 R11 2.48865 -0.00062 0.00018 -0.00135 -0.00116 2.48748 R12 2.03021 0.00003 0.00017 0.00023 0.00040 2.03061 R13 2.02838 0.00006 0.00002 0.00019 0.00021 2.02859 R14 2.03079 0.00010 0.00016 0.00041 0.00057 2.03136 R15 2.02847 0.00001 0.00004 0.00006 0.00010 2.02857 A1 1.88380 -0.00018 0.00015 -0.00139 -0.00125 1.88255 A2 1.89070 0.00043 -0.00040 0.00297 0.00257 1.89326 A3 1.90197 -0.00004 0.00031 -0.00053 -0.00023 1.90174 A4 1.90690 0.00001 -0.00021 -0.00070 -0.00091 1.90599 A5 1.92182 0.00031 0.00073 0.00223 0.00296 1.92477 A6 1.95697 -0.00051 -0.00055 -0.00253 -0.00308 1.95389 A7 1.89688 0.00028 -0.00013 0.00022 0.00007 1.89695 A8 1.90454 0.00042 -0.00047 0.00485 0.00438 1.90892 A9 1.95457 -0.00059 -0.00036 -0.00319 -0.00355 1.95102 A10 1.87629 -0.00012 0.00009 0.00030 0.00039 1.87668 A11 1.91741 -0.00013 -0.00008 -0.00464 -0.00473 1.91268 A12 1.91242 0.00017 0.00095 0.00264 0.00359 1.91602 A13 2.01938 -0.00026 -0.00079 -0.00236 -0.00316 2.01622 A14 2.17174 0.00015 0.00083 0.00148 0.00230 2.17404 A15 2.09199 0.00011 -0.00004 0.00079 0.00074 2.09273 A16 2.01318 -0.00012 -0.00090 -0.00117 -0.00212 2.01106 A17 2.17920 0.00052 0.00067 0.00322 0.00384 2.18303 A18 2.09080 -0.00040 0.00022 -0.00196 -0.00179 2.08900 A19 2.12474 0.00004 0.00057 0.00075 0.00132 2.12606 A20 2.12541 0.00019 0.00038 0.00162 0.00200 2.12741 A21 2.03302 -0.00023 -0.00095 -0.00235 -0.00331 2.02971 A22 2.12695 0.00021 0.00054 0.00181 0.00234 2.12929 A23 2.12497 0.00003 0.00046 0.00061 0.00106 2.12603 A24 2.03125 -0.00023 -0.00101 -0.00237 -0.00338 2.02787 D1 1.14608 0.00020 0.00339 0.01744 0.02082 1.16691 D2 -0.89515 -0.00005 0.00361 0.01426 0.01787 -0.87727 D3 -3.01561 -0.00016 0.00297 0.00969 0.01267 -3.00294 D4 -3.08906 0.00023 0.00321 0.01706 0.02027 -3.06879 D5 1.15290 -0.00002 0.00344 0.01388 0.01732 1.17022 D6 -0.96756 -0.00013 0.00279 0.00931 0.01211 -0.95545 D7 -0.95347 0.00028 0.00362 0.01770 0.02132 -0.93215 D8 -2.99470 0.00003 0.00385 0.01452 0.01837 -2.97633 D9 1.16803 -0.00008 0.00321 0.00995 0.01316 1.18119 D10 -1.01536 -0.00018 0.00204 0.00275 0.00480 -1.01056 D11 2.12125 0.00007 0.00178 0.02264 0.02443 2.14568 D12 -3.07847 -0.00011 0.00127 0.00346 0.00472 -3.07374 D13 0.05814 0.00014 0.00101 0.02335 0.02435 0.08249 D14 1.07763 0.00001 0.00140 0.00451 0.00591 1.08354 D15 -2.06894 0.00026 0.00113 0.02441 0.02554 -2.04340 D16 -1.03342 0.00021 0.00032 0.02445 0.02475 -1.00867 D17 2.09406 0.00012 0.00045 0.01656 0.01701 2.11107 D18 1.07623 0.00008 -0.00014 0.01943 0.01929 1.09552 D19 -2.07947 -0.00001 0.00000 0.01154 0.01155 -2.06792 D20 3.13385 -0.00004 0.00048 0.01861 0.01909 -3.13024 D21 -0.02185 -0.00013 0.00062 0.01073 0.01135 -0.01050 D22 0.00931 0.00007 -0.00009 0.00469 0.00461 0.01392 D23 -3.13846 0.00032 -0.00046 0.01441 0.01395 -3.12450 D24 3.13624 -0.00004 0.00005 -0.00352 -0.00348 3.13276 D25 -0.01152 0.00022 -0.00033 0.00620 0.00586 -0.00566 D26 0.00716 -0.00030 0.00028 -0.01705 -0.01677 -0.00962 D27 -3.12962 -0.00047 0.00047 -0.02340 -0.02293 3.13063 D28 -3.13962 -0.00005 0.00000 0.00367 0.00367 -3.13596 D29 0.00678 -0.00021 0.00020 -0.00268 -0.00249 0.00429 Item Value Threshold Converged? Maximum Force 0.002180 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.068378 0.001800 NO RMS Displacement 0.020549 0.001200 NO Predicted change in Energy=-4.835021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613527 -0.766467 -0.702331 2 1 0 0.357842 -0.897042 -1.172291 3 1 0 -1.326255 -0.510383 -1.477715 4 6 0 -1.029721 -2.112788 -0.050464 5 1 0 -0.353245 -2.324471 0.773984 6 1 0 -0.921301 -2.912329 -0.775499 7 6 0 -2.449231 -2.073505 0.457540 8 1 0 -2.662615 -1.303486 1.177209 9 6 0 -0.521729 0.346866 0.312170 10 1 0 0.214434 0.203643 1.085733 11 6 0 -1.269164 1.430389 0.315965 12 1 0 -2.016868 1.605420 -0.435676 13 1 0 -1.166757 2.187378 1.070187 14 6 0 -3.406472 -2.885582 0.062173 15 1 0 -3.232618 -3.661494 -0.661190 16 1 0 -4.407268 -2.808205 0.442647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086955 0.000000 3 H 1.083873 1.754700 0.000000 4 C 1.552651 2.159136 2.166259 0.000000 5 H 2.162089 2.516185 3.050871 1.087265 0.000000 6 H 2.169055 2.419718 2.535042 1.084757 1.751903 7 C 2.534454 3.452547 2.729402 1.508184 2.134544 8 H 2.831929 3.848183 3.076278 2.197384 2.556989 9 C 1.509023 2.127106 2.141454 2.537608 2.716192 10 H 2.196316 2.516097 3.074869 2.864387 2.609752 11 C 2.508579 3.206087 2.643321 3.570113 3.892000 12 H 2.768812 3.527629 2.457521 3.866253 4.435647 13 H 3.488995 4.106916 3.714183 4.445904 4.594161 14 C 3.588266 4.432635 3.512851 2.501768 3.184920 15 H 3.904165 4.560134 3.772325 2.761201 3.483984 16 H 4.457817 5.382085 4.296558 3.483473 4.096204 6 7 8 9 10 6 H 0.000000 7 C 2.135083 0.000000 8 H 3.071420 1.075354 0.000000 9 C 3.459051 3.097514 2.838194 0.000000 10 H 3.803072 3.560216 3.249187 1.077426 0.000000 11 C 4.491270 3.699984 3.187086 1.316320 2.073286 12 H 4.661094 3.810415 3.388232 2.092528 3.042757 13 H 5.428979 4.491682 3.799365 2.092399 2.417258 14 C 2.622686 1.316090 2.073562 4.339696 4.868464 15 H 2.432385 2.094507 3.043816 4.935919 5.465637 16 H 3.694142 2.091390 2.418176 5.006886 5.553820 11 12 13 14 15 11 C 0.000000 12 H 1.074552 0.000000 13 H 1.073485 1.824552 0.000000 14 C 4.822873 4.727362 5.636252 0.000000 15 H 5.544119 5.410109 6.440090 1.074950 0.000000 16 H 5.275360 5.095639 5.987534 1.073471 1.823831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659424 0.916622 0.481757 2 1 0 1.010691 1.936670 0.614370 3 1 0 0.515770 0.483991 1.465106 4 6 0 -0.702885 0.958116 -0.261962 5 1 0 -0.537169 1.323857 -1.272367 6 1 0 -1.363163 1.660456 0.235479 7 6 0 -1.352357 -0.401961 -0.316699 8 1 0 -0.769345 -1.175310 -0.784048 9 6 0 1.697866 0.136378 -0.286362 10 1 0 1.951319 0.537807 -1.253556 11 6 0 2.276148 -0.969434 0.132527 12 1 0 2.045264 -1.402341 1.088532 13 1 0 3.003278 -1.489430 -0.461828 14 6 0 -2.538018 -0.683716 0.180207 15 1 0 -3.145613 0.061105 0.661444 16 1 0 -2.952106 -1.672835 0.130061 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0088141 1.9302793 1.6593903 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6750212453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692652263 A.U. after 10 cycles Convg = 0.9253D-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 0.000438447 0.000431746 -0.000774083 2 1 -0.000184947 -0.000167299 -0.000055570 3 1 0.000098073 -0.000057926 0.000103131 4 6 0.000123493 -0.000520654 0.000568978 5 1 0.000232671 0.000053468 -0.000176094 6 1 -0.000046843 0.000277163 0.000151009 7 6 -0.000262033 0.000640164 -0.000273601 8 1 0.000068610 -0.000234848 -0.000014649 9 6 -0.000436394 -0.000632410 0.000838309 10 1 0.000105456 0.000249409 -0.000189902 11 6 -0.000384084 0.000191209 0.000035961 12 1 0.000123899 -0.000069777 -0.000081702 13 1 0.000280340 0.000033534 -0.000096984 14 6 -0.000341311 -0.000168746 -0.000401625 15 1 0.000110950 0.000063048 0.000090044 16 1 0.000073673 -0.000088081 0.000276777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838309 RMS 0.000309718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000405043 RMS 0.000146669 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.08D-05 DEPred=-4.84D-05 R= 6.37D-01 SS= 1.41D+00 RLast= 8.90D-02 DXNew= 1.3950D+00 2.6703D-01 Trust test= 6.37D-01 RLast= 8.90D-02 DXMaxT set to 8.29D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00239 0.00250 0.01261 0.01518 Eigenvalues --- 0.02622 0.02681 0.02682 0.03146 0.04036 Eigenvalues --- 0.04210 0.05354 0.05388 0.08798 0.09491 Eigenvalues --- 0.12737 0.12811 0.13808 0.16000 0.16000 Eigenvalues --- 0.16004 0.16017 0.16058 0.19347 0.21989 Eigenvalues --- 0.22005 0.22302 0.27878 0.28482 0.29511 Eigenvalues --- 0.31843 0.31855 0.31897 0.33522 0.37154 Eigenvalues --- 0.37229 0.37230 0.37230 0.37240 0.37338 Eigenvalues --- 0.53964 0.60251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.83172032D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73658 0.26342 Iteration 1 RMS(Cart)= 0.00363902 RMS(Int)= 0.00001486 Iteration 2 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05405 -0.00012 -0.00066 0.00067 0.00002 2.05406 R2 2.04822 -0.00015 -0.00066 0.00055 -0.00011 2.04812 R3 2.93409 0.00008 -0.00204 0.00331 0.00126 2.93535 R4 2.85164 0.00015 0.00049 -0.00013 0.00036 2.85201 R5 2.05463 0.00000 -0.00065 0.00093 0.00028 2.05492 R6 2.04989 -0.00031 -0.00074 0.00032 -0.00043 2.04947 R7 2.85006 0.00023 0.00078 -0.00057 0.00021 2.85027 R8 2.03212 -0.00019 -0.00022 -0.00015 -0.00037 2.03176 R9 2.48705 0.00024 0.00058 -0.00064 -0.00005 2.48700 R10 2.03604 -0.00010 -0.00008 -0.00015 -0.00022 2.03582 R11 2.48748 0.00012 0.00031 -0.00039 -0.00008 2.48740 R12 2.03061 -0.00004 -0.00011 0.00002 -0.00008 2.03053 R13 2.02859 -0.00002 -0.00006 0.00004 -0.00001 2.02858 R14 2.03136 -0.00009 -0.00015 0.00000 -0.00015 2.03121 R15 2.02857 0.00002 -0.00003 0.00008 0.00005 2.02862 A1 1.88255 -0.00007 0.00033 -0.00062 -0.00029 1.88226 A2 1.89326 -0.00001 -0.00068 0.00083 0.00015 1.89342 A3 1.90174 0.00029 0.00006 0.00174 0.00180 1.90354 A4 1.90599 0.00010 0.00024 -0.00049 -0.00026 1.90573 A5 1.92477 0.00010 -0.00078 0.00103 0.00025 1.92502 A6 1.95389 -0.00041 0.00081 -0.00242 -0.00161 1.95228 A7 1.89695 -0.00013 -0.00002 -0.00033 -0.00035 1.89660 A8 1.90892 -0.00003 -0.00115 0.00078 -0.00037 1.90854 A9 1.95102 -0.00008 0.00094 -0.00150 -0.00056 1.95045 A10 1.87668 -0.00001 -0.00010 0.00000 -0.00010 1.87658 A11 1.91268 0.00027 0.00125 0.00068 0.00193 1.91460 A12 1.91602 -0.00002 -0.00095 0.00042 -0.00053 1.91549 A13 2.01622 0.00002 0.00083 -0.00087 -0.00005 2.01617 A14 2.17404 -0.00002 -0.00061 0.00062 0.00000 2.17404 A15 2.09273 0.00001 -0.00020 0.00039 0.00018 2.09291 A16 2.01106 0.00019 0.00056 0.00025 0.00080 2.01186 A17 2.18303 -0.00014 -0.00101 0.00086 -0.00016 2.18287 A18 2.08900 -0.00004 0.00047 -0.00102 -0.00055 2.08845 A19 2.12606 -0.00007 -0.00035 0.00000 -0.00035 2.12571 A20 2.12741 -0.00011 -0.00053 0.00016 -0.00037 2.12704 A21 2.02971 0.00018 0.00087 -0.00016 0.00071 2.03042 A22 2.12929 -0.00008 -0.00062 0.00035 -0.00026 2.12902 A23 2.12603 -0.00007 -0.00028 -0.00005 -0.00033 2.12570 A24 2.02787 0.00016 0.00089 -0.00029 0.00059 2.02846 D1 1.16691 -0.00005 -0.00549 0.00753 0.00205 1.16895 D2 -0.87727 0.00005 -0.00471 0.00728 0.00257 -0.87470 D3 -3.00294 0.00015 -0.00334 0.00720 0.00386 -2.99908 D4 -3.06879 -0.00009 -0.00534 0.00698 0.00164 -3.06714 D5 1.17022 0.00001 -0.00456 0.00673 0.00217 1.17239 D6 -0.95545 0.00011 -0.00319 0.00665 0.00346 -0.95199 D7 -0.93215 -0.00015 -0.00562 0.00633 0.00071 -0.93144 D8 -2.97633 -0.00005 -0.00484 0.00607 0.00123 -2.97509 D9 1.18119 0.00004 -0.00347 0.00600 0.00253 1.18372 D10 -1.01056 0.00021 -0.00126 0.01187 0.01061 -0.99995 D11 2.14568 -0.00004 -0.00643 0.00450 -0.00194 2.14374 D12 -3.07374 0.00006 -0.00124 0.01097 0.00973 -3.06401 D13 0.08249 -0.00019 -0.00641 0.00360 -0.00282 0.07968 D14 1.08354 0.00013 -0.00156 0.01254 0.01098 1.09452 D15 -2.04340 -0.00012 -0.00673 0.00516 -0.00157 -2.04497 D16 -1.00867 -0.00012 -0.00652 -0.00082 -0.00734 -1.01600 D17 2.11107 0.00005 -0.00448 0.00604 0.00157 2.11264 D18 1.09552 -0.00016 -0.00508 -0.00176 -0.00684 1.08868 D19 -2.06792 0.00001 -0.00304 0.00511 0.00206 -2.06586 D20 -3.13024 -0.00002 -0.00503 -0.00110 -0.00613 -3.13637 D21 -0.01050 0.00015 -0.00299 0.00577 0.00278 -0.00773 D22 0.01392 -0.00004 -0.00122 -0.00209 -0.00330 0.01062 D23 -3.12450 -0.00033 -0.00368 -0.00618 -0.00986 -3.13437 D24 3.13276 0.00013 0.00092 0.00504 0.00596 3.13873 D25 -0.00566 -0.00015 -0.00154 0.00095 -0.00060 -0.00626 D26 -0.00962 0.00005 0.00442 -0.00108 0.00333 -0.00629 D27 3.13063 0.00036 0.00604 0.00501 0.01105 -3.14150 D28 -3.13596 -0.00022 -0.00097 -0.00878 -0.00974 3.13749 D29 0.00429 0.00009 0.00066 -0.00268 -0.00202 0.00227 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.012563 0.001800 NO RMS Displacement 0.003637 0.001200 NO Predicted change in Energy=-1.084224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613903 -0.765992 -0.701691 2 1 0 0.356986 -0.897345 -1.172447 3 1 0 -1.326870 -0.509750 -1.476725 4 6 0 -1.031024 -2.112457 -0.049124 5 1 0 -0.355109 -2.323383 0.776177 6 1 0 -0.921322 -2.912102 -0.773515 7 6 0 -2.452045 -2.072792 0.454943 8 1 0 -2.665730 -1.306460 1.178161 9 6 0 -0.522717 0.346341 0.314248 10 1 0 0.219836 0.207894 1.082389 11 6 0 -1.268963 1.430631 0.317557 12 1 0 -2.016937 1.605392 -0.433816 13 1 0 -1.160109 2.191321 1.067129 14 6 0 -3.407604 -2.886633 0.059230 15 1 0 -3.231672 -3.662373 -0.663692 16 1 0 -4.407313 -2.814345 0.443618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086964 0.000000 3 H 1.083816 1.754476 0.000000 4 C 1.553320 2.159844 2.166619 0.000000 5 H 2.162530 2.517499 3.051090 1.087415 0.000000 6 H 2.169205 2.419187 2.535798 1.084531 1.751779 7 C 2.534620 3.452642 2.727721 1.508296 2.136148 8 H 2.834774 3.850915 3.078264 2.197299 2.556304 9 C 1.509216 2.128590 2.141760 2.536948 2.714571 10 H 2.196934 2.514885 3.075122 2.868624 2.613751 11 C 2.508610 3.206758 2.643459 3.569951 3.890769 12 H 2.768343 3.527716 2.457168 3.865542 4.434076 13 H 3.488950 4.105745 3.714133 4.448055 4.595132 14 C 3.588995 4.432430 3.512575 2.501844 3.185748 15 H 3.904252 4.558803 3.772046 2.760939 3.484355 16 H 4.460655 5.383782 4.299768 3.483500 4.095363 6 7 8 9 10 6 H 0.000000 7 C 2.134634 0.000000 8 H 3.070844 1.075161 0.000000 9 C 3.458260 3.097468 2.840880 0.000000 10 H 3.805390 3.568497 3.260204 1.077308 0.000000 11 C 4.491172 3.700343 3.191123 1.316275 2.072819 12 H 4.660850 3.808970 3.390912 2.092248 3.042208 13 H 5.430462 4.497392 3.809685 2.092140 2.416292 14 C 2.622158 1.316061 2.073482 4.340475 4.876605 15 H 2.431601 2.094261 3.043524 4.936050 5.471807 16 H 3.693657 2.091196 2.417930 5.009667 5.563495 11 12 13 14 15 11 C 0.000000 12 H 1.074508 0.000000 13 H 1.073479 1.824912 0.000000 14 C 4.824862 4.728143 5.643821 0.000000 15 H 5.545608 5.410894 6.446150 1.074868 0.000000 16 H 5.280621 5.100771 5.999150 1.073498 1.824121 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659703 0.916105 0.482238 2 1 0 1.010033 1.936270 0.616484 3 1 0 0.515258 0.482503 1.464980 4 6 0 -0.702578 0.957246 -0.262947 5 1 0 -0.535624 1.322484 -1.273492 6 1 0 -1.362626 1.660227 0.233401 7 6 0 -1.352642 -0.402785 -0.314817 8 1 0 -0.772613 -1.175713 -0.786112 9 6 0 1.697537 0.135676 -0.286894 10 1 0 1.958959 0.542630 -1.249515 11 6 0 2.276618 -0.969649 0.132035 12 1 0 2.044575 -1.403306 1.087371 13 1 0 3.010440 -1.484126 -0.458874 14 6 0 -2.539443 -0.682424 0.180483 15 1 0 -3.146166 0.063643 0.660705 16 1 0 -2.957399 -1.669628 0.124461 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0161946 1.9287803 1.6585945 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6529922974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692659183 A.U. after 9 cycles Convg = 0.4546D-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 0.000011381 -0.000044439 -0.000180596 2 1 -0.000139496 0.000008803 0.000133638 3 1 0.000047901 -0.000036391 0.000116960 4 6 0.000105074 -0.000096047 -0.000063649 5 1 -0.000066721 0.000077497 -0.000149273 6 1 -0.000010032 0.000120376 0.000041565 7 6 0.000199631 0.000075628 0.000407642 8 1 -0.000047008 0.000041576 -0.000125546 9 6 0.000449845 -0.000053349 -0.000065677 10 1 -0.000146717 -0.000079335 0.000090220 11 6 -0.000120196 0.000344548 -0.000190689 12 1 -0.000070890 -0.000109258 0.000063815 13 1 -0.000002187 -0.000090389 0.000064500 14 6 -0.000249619 -0.000332005 -0.000091520 15 1 0.000035686 0.000089984 -0.000036476 16 1 0.000003347 0.000082801 -0.000014912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449845 RMS 0.000147289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000294330 RMS 0.000079827 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 1 2 3 4 5 DE= -6.92D-06 DEPred=-1.08D-05 R= 6.38D-01 SS= 1.41D+00 RLast= 3.07D-02 DXNew= 1.3950D+00 9.1953D-02 Trust test= 6.38D-01 RLast= 3.07D-02 DXMaxT set to 8.29D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00239 0.00256 0.01267 0.01766 Eigenvalues --- 0.02665 0.02681 0.02794 0.03725 0.04035 Eigenvalues --- 0.04418 0.05355 0.05412 0.08720 0.09304 Eigenvalues --- 0.12723 0.12741 0.14241 0.15924 0.16000 Eigenvalues --- 0.16001 0.16019 0.16049 0.19502 0.21575 Eigenvalues --- 0.22017 0.22083 0.27813 0.28111 0.29375 Eigenvalues --- 0.31853 0.31888 0.31955 0.34042 0.37123 Eigenvalues --- 0.37224 0.37230 0.37230 0.37239 0.37285 Eigenvalues --- 0.53960 0.61116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.09656276D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61485 0.28229 0.10285 Iteration 1 RMS(Cart)= 0.00238179 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05406 -0.00018 -0.00026 -0.00015 -0.00041 2.05365 R2 2.04812 -0.00012 -0.00022 -0.00010 -0.00031 2.04781 R3 2.93535 -0.00006 -0.00129 0.00091 -0.00038 2.93497 R4 2.85201 -0.00001 0.00005 0.00010 0.00015 2.85216 R5 2.05492 -0.00017 -0.00036 -0.00001 -0.00037 2.05454 R6 2.04947 -0.00012 -0.00013 -0.00021 -0.00033 2.04914 R7 2.85027 0.00010 0.00022 0.00017 0.00039 2.85066 R8 2.03176 -0.00005 0.00006 -0.00021 -0.00015 2.03161 R9 2.48700 0.00029 0.00025 0.00021 0.00046 2.48746 R10 2.03582 -0.00003 0.00006 -0.00015 -0.00009 2.03573 R11 2.48740 0.00023 0.00015 0.00019 0.00034 2.48774 R12 2.03053 -0.00001 -0.00001 -0.00005 -0.00006 2.03047 R13 2.02858 -0.00002 -0.00002 -0.00003 -0.00005 2.02853 R14 2.03121 -0.00003 0.00000 -0.00011 -0.00010 2.03110 R15 2.02862 0.00000 -0.00003 0.00002 -0.00001 2.02860 A1 1.88226 0.00004 0.00024 0.00010 0.00034 1.88259 A2 1.89342 -0.00003 -0.00032 0.00009 -0.00023 1.89318 A3 1.90354 -0.00001 -0.00067 0.00068 0.00001 1.90355 A4 1.90573 -0.00002 0.00019 -0.00020 -0.00001 1.90573 A5 1.92502 -0.00002 -0.00040 0.00018 -0.00022 1.92480 A6 1.95228 0.00005 0.00094 -0.00082 0.00012 1.95240 A7 1.89660 -0.00007 0.00013 -0.00049 -0.00036 1.89624 A8 1.90854 -0.00006 -0.00031 -0.00016 -0.00046 1.90808 A9 1.95045 0.00009 0.00058 -0.00021 0.00038 1.95083 A10 1.87658 0.00003 0.00000 0.00009 0.00009 1.87667 A11 1.91460 0.00000 -0.00026 0.00072 0.00047 1.91507 A12 1.91549 -0.00001 -0.00017 0.00004 -0.00013 1.91536 A13 2.01617 0.00006 0.00034 0.00005 0.00039 2.01656 A14 2.17404 -0.00007 -0.00024 -0.00015 -0.00038 2.17365 A15 2.09291 0.00001 -0.00015 0.00009 -0.00005 2.09286 A16 2.01186 0.00007 -0.00009 0.00051 0.00043 2.01229 A17 2.18287 -0.00013 -0.00033 -0.00030 -0.00062 2.18225 A18 2.08845 0.00006 0.00040 -0.00022 0.00018 2.08863 A19 2.12571 -0.00002 0.00000 -0.00019 -0.00019 2.12552 A20 2.12704 -0.00007 -0.00006 -0.00033 -0.00039 2.12664 A21 2.03042 0.00008 0.00007 0.00053 0.00059 2.03101 A22 2.12902 -0.00005 -0.00014 -0.00020 -0.00033 2.12869 A23 2.12570 -0.00003 0.00002 -0.00026 -0.00024 2.12546 A24 2.02846 0.00008 0.00012 0.00045 0.00057 2.02903 D1 1.16895 -0.00003 -0.00293 0.00016 -0.00277 1.16618 D2 -0.87470 0.00000 -0.00283 0.00042 -0.00241 -0.87711 D3 -2.99908 -0.00002 -0.00279 0.00061 -0.00219 -3.00126 D4 -3.06714 -0.00002 -0.00272 0.00022 -0.00250 -3.06965 D5 1.17239 0.00002 -0.00262 0.00047 -0.00215 1.17024 D6 -0.95199 0.00000 -0.00258 0.00066 -0.00192 -0.95391 D7 -0.93144 -0.00002 -0.00247 -0.00024 -0.00270 -0.93414 D8 -2.97509 0.00001 -0.00237 0.00002 -0.00235 -2.97744 D9 1.18372 -0.00001 -0.00233 0.00021 -0.00212 1.18160 D10 -0.99995 -0.00004 -0.00458 0.00067 -0.00391 -1.00386 D11 2.14374 0.00006 -0.00177 0.00139 -0.00037 2.14337 D12 -3.06401 -0.00007 -0.00423 0.00004 -0.00420 -3.06821 D13 0.07968 0.00003 -0.00142 0.00076 -0.00066 0.07902 D14 1.09452 -0.00007 -0.00484 0.00072 -0.00412 1.09041 D15 -2.04497 0.00004 -0.00202 0.00144 -0.00058 -2.04555 D16 -1.01600 0.00005 0.00028 0.00018 0.00046 -1.01554 D17 2.11264 -0.00004 -0.00235 -0.00065 -0.00301 2.10963 D18 1.08868 0.00002 0.00065 -0.00008 0.00057 1.08926 D19 -2.06586 -0.00007 -0.00198 -0.00092 -0.00290 -2.06876 D20 -3.13637 0.00006 0.00040 0.00049 0.00089 -3.13548 D21 -0.00773 -0.00003 -0.00224 -0.00035 -0.00258 -0.01031 D22 0.01062 -0.00002 0.00080 -0.00041 0.00038 0.01100 D23 -3.13437 0.00010 0.00236 -0.00004 0.00233 -3.13204 D24 3.13873 -0.00011 -0.00194 -0.00129 -0.00323 3.13550 D25 -0.00626 0.00001 -0.00037 -0.00091 -0.00128 -0.00754 D26 -0.00629 0.00006 0.00044 0.00045 0.00089 -0.00539 D27 -3.14150 -0.00012 -0.00190 -0.00073 -0.00263 3.13906 D28 3.13749 0.00017 0.00337 0.00120 0.00457 -3.14112 D29 0.00227 -0.00001 0.00103 0.00002 0.00105 0.00333 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.007392 0.001800 NO RMS Displacement 0.002384 0.001200 NO Predicted change in Energy=-2.027659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613389 -0.766442 -0.701713 2 1 0 0.357545 -0.897630 -1.171917 3 1 0 -1.326221 -0.510498 -1.476739 4 6 0 -1.030111 -2.112854 -0.049256 5 1 0 -0.352611 -2.324430 0.774318 6 1 0 -0.921965 -2.911701 -0.774498 7 6 0 -2.450493 -2.073290 0.457234 8 1 0 -2.663378 -1.307276 1.180906 9 6 0 -0.522939 0.346184 0.314091 10 1 0 0.216569 0.206728 1.084917 11 6 0 -1.269680 1.430357 0.315938 12 1 0 -2.017438 1.603799 -0.435912 13 1 0 -1.163173 2.190214 1.066655 14 6 0 -3.407457 -2.885048 0.059831 15 1 0 -3.232734 -3.658462 -0.665790 16 1 0 -4.407022 -2.811705 0.444375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086745 0.000000 3 H 1.083652 1.754381 0.000000 4 C 1.553120 2.159334 2.166318 0.000000 5 H 2.161943 2.515534 3.050495 1.087218 0.000000 6 H 2.168560 2.419002 2.534234 1.084356 1.751536 7 C 2.534948 3.452736 2.728838 1.508504 2.136521 8 H 2.835350 3.850916 3.079922 2.197684 2.557256 9 C 1.509297 2.128507 2.141551 2.536949 2.715327 10 H 2.197256 2.516501 3.075174 2.867231 2.612891 11 C 2.508437 3.206414 2.642689 3.570028 3.892243 12 H 2.767679 3.526953 2.455882 3.864948 4.434782 13 H 3.488726 4.105919 3.713393 4.447399 4.596138 14 C 3.588210 4.431960 3.511563 2.501991 3.186983 15 H 3.902055 4.557242 3.768568 2.760538 3.485492 16 H 4.459627 5.383045 4.298554 3.483618 4.096894 6 7 8 9 10 6 H 0.000000 7 C 2.134595 0.000000 8 H 3.070880 1.075080 0.000000 9 C 3.458043 3.096742 2.840207 0.000000 10 H 3.805033 3.564504 3.255075 1.077261 0.000000 11 C 4.490370 3.699977 3.191426 1.316456 2.073049 12 H 4.658803 3.808704 3.392004 2.092279 3.042288 13 H 5.429325 4.495115 3.807375 2.092057 2.416246 14 C 2.621924 1.316305 2.073602 4.338888 4.872724 15 H 2.430869 2.094243 3.043440 4.933593 5.468304 16 H 3.693409 2.091274 2.417867 5.007528 5.558671 11 12 13 14 15 11 C 0.000000 12 H 1.074478 0.000000 13 H 1.073454 1.825201 0.000000 14 C 4.822696 4.725215 5.639928 0.000000 15 H 5.541971 5.405661 6.441386 1.074813 0.000000 16 H 5.277737 5.097224 5.994079 1.073491 1.824394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659655 0.916484 0.482094 2 1 0 1.010226 1.936394 0.615875 3 1 0 0.515384 0.482967 1.464718 4 6 0 -0.702669 0.958105 -0.262570 5 1 0 -0.535925 1.325699 -1.272082 6 1 0 -1.362608 1.659667 0.235546 7 6 0 -1.352487 -0.402179 -0.316892 8 1 0 -0.772521 -1.174392 -0.789252 9 6 0 1.697079 0.135478 -0.287163 10 1 0 1.955831 0.539612 -1.251639 11 6 0 2.275928 -0.969770 0.132860 12 1 0 2.043188 -1.402641 1.088348 13 1 0 3.007671 -1.486107 -0.458961 14 6 0 -2.538016 -0.683397 0.181199 15 1 0 -3.143176 0.061484 0.665096 16 1 0 -2.955011 -1.671001 0.125185 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080771 1.9301151 1.6594922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6629082864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661177 A.U. after 9 cycles Convg = 0.3557D-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 0.000008829 0.000076430 -0.000035527 2 1 -0.000016381 -0.000011300 0.000029922 3 1 -0.000000375 0.000000640 0.000017204 4 6 -0.000016673 -0.000077905 0.000029433 5 1 -0.000025353 0.000015696 -0.000018251 6 1 -0.000001841 -0.000001926 -0.000010096 7 6 0.000022848 0.000025914 0.000005703 8 1 -0.000000002 -0.000013901 0.000015159 9 6 0.000031204 -0.000014848 -0.000015528 10 1 0.000003571 -0.000000801 -0.000006507 11 6 -0.000052983 0.000010818 0.000006362 12 1 0.000021344 0.000000954 -0.000012416 13 1 0.000008534 -0.000007162 0.000003105 14 6 -0.000002590 -0.000014388 -0.000018696 15 1 0.000013899 -0.000005807 0.000014242 16 1 0.000005969 0.000017585 -0.000004109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077905 RMS 0.000023057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000054074 RMS 0.000013647 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 1 2 3 4 5 6 DE= -1.99D-06 DEPred=-2.03D-06 R= 9.83D-01 SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.3950D+00 4.0001D-02 Trust test= 9.83D-01 RLast= 1.33D-02 DXMaxT set to 8.29D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00239 0.00256 0.01272 0.01749 Eigenvalues --- 0.02666 0.02681 0.02987 0.03914 0.04034 Eigenvalues --- 0.04432 0.05363 0.05369 0.08865 0.09355 Eigenvalues --- 0.12581 0.12761 0.14054 0.15880 0.16000 Eigenvalues --- 0.16002 0.16013 0.16038 0.19405 0.21287 Eigenvalues --- 0.22021 0.22171 0.27445 0.28205 0.29529 Eigenvalues --- 0.31853 0.31860 0.31914 0.34218 0.37019 Eigenvalues --- 0.37227 0.37230 0.37230 0.37244 0.37300 Eigenvalues --- 0.54006 0.61219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.17462965D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92376 0.04220 0.02559 0.00845 Iteration 1 RMS(Cart)= 0.00045030 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05365 -0.00003 0.00001 -0.00011 -0.00010 2.05355 R2 2.04781 -0.00001 0.00001 -0.00005 -0.00005 2.04776 R3 2.93497 0.00005 -0.00008 0.00024 0.00016 2.93513 R4 2.85216 -0.00002 -0.00001 -0.00007 -0.00008 2.85208 R5 2.05454 -0.00003 0.00000 -0.00011 -0.00011 2.05443 R6 2.04914 0.00001 0.00002 -0.00001 0.00001 2.04914 R7 2.85066 -0.00003 -0.00001 -0.00007 -0.00009 2.85057 R8 2.03161 0.00000 0.00002 -0.00002 -0.00001 2.03160 R9 2.48746 -0.00001 -0.00001 0.00003 0.00002 2.48747 R10 2.03573 0.00000 0.00001 -0.00002 -0.00001 2.03572 R11 2.48774 0.00002 -0.00001 0.00007 0.00005 2.48779 R12 2.03047 -0.00001 0.00000 -0.00002 -0.00002 2.03045 R13 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02853 R14 2.03110 0.00000 0.00001 -0.00002 -0.00001 2.03109 R15 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 A1 1.88259 0.00001 -0.00001 0.00017 0.00017 1.88276 A2 1.89318 -0.00002 -0.00001 -0.00020 -0.00021 1.89298 A3 1.90355 0.00000 -0.00006 0.00004 -0.00002 1.90354 A4 1.90573 0.00000 0.00002 0.00001 0.00003 1.90576 A5 1.92480 -0.00001 -0.00002 -0.00001 -0.00002 1.92478 A6 1.95240 0.00002 0.00007 -0.00002 0.00005 1.95245 A7 1.89624 0.00000 0.00004 -0.00011 -0.00007 1.89617 A8 1.90808 0.00000 0.00001 -0.00005 -0.00004 1.90804 A9 1.95083 0.00000 0.00002 -0.00002 0.00000 1.95083 A10 1.87667 0.00001 -0.00001 0.00010 0.00010 1.87676 A11 1.91507 -0.00001 -0.00006 0.00002 -0.00004 1.91503 A12 1.91536 0.00000 0.00000 0.00006 0.00005 1.91542 A13 2.01656 0.00002 0.00000 0.00010 0.00010 2.01666 A14 2.17365 -0.00003 0.00001 -0.00014 -0.00013 2.17352 A15 2.09286 0.00001 -0.00001 0.00004 0.00003 2.09289 A16 2.01229 0.00000 -0.00004 0.00006 0.00002 2.01231 A17 2.18225 -0.00001 0.00002 -0.00011 -0.00009 2.18216 A18 2.08863 0.00001 0.00002 0.00004 0.00007 2.08870 A19 2.12552 -0.00001 0.00002 -0.00005 -0.00004 2.12549 A20 2.12664 -0.00001 0.00003 -0.00010 -0.00007 2.12657 A21 2.03101 0.00001 -0.00004 0.00014 0.00010 2.03112 A22 2.12869 -0.00001 0.00001 -0.00006 -0.00005 2.12864 A23 2.12546 -0.00001 0.00002 -0.00009 -0.00007 2.12540 A24 2.02903 0.00002 -0.00004 0.00015 0.00011 2.02914 D1 1.16618 0.00000 -0.00003 -0.00033 -0.00036 1.16582 D2 -0.87711 0.00000 -0.00005 -0.00037 -0.00042 -0.87753 D3 -3.00126 -0.00001 -0.00007 -0.00039 -0.00046 -3.00173 D4 -3.06965 0.00000 -0.00004 -0.00023 -0.00026 -3.06991 D5 1.17024 0.00000 -0.00006 -0.00026 -0.00032 1.16992 D6 -0.95391 0.00000 -0.00007 -0.00029 -0.00036 -0.95427 D7 -0.93414 0.00000 0.00000 -0.00024 -0.00024 -0.93438 D8 -2.97744 0.00000 -0.00002 -0.00028 -0.00029 -2.97773 D9 1.18160 0.00000 -0.00004 -0.00030 -0.00034 1.18126 D10 -1.00386 0.00001 -0.00010 -0.00030 -0.00041 -1.00427 D11 2.14337 0.00001 -0.00011 -0.00009 -0.00020 2.14317 D12 -3.06821 0.00000 -0.00005 -0.00054 -0.00059 -3.06880 D13 0.07902 0.00000 -0.00006 -0.00032 -0.00038 0.07863 D14 1.09041 -0.00001 -0.00011 -0.00054 -0.00065 1.08976 D15 -2.04555 -0.00001 -0.00012 -0.00032 -0.00044 -2.04599 D16 -1.01554 0.00000 0.00001 -0.00034 -0.00033 -1.01587 D17 2.10963 0.00000 0.00003 -0.00024 -0.00021 2.10943 D18 1.08926 -0.00001 0.00003 -0.00047 -0.00045 1.08881 D19 -2.06876 0.00000 0.00005 -0.00037 -0.00032 -2.06908 D20 -3.13548 0.00000 -0.00002 -0.00031 -0.00033 -3.13581 D21 -0.01031 0.00000 0.00001 -0.00020 -0.00020 -0.01051 D22 0.01100 0.00001 0.00004 0.00035 0.00040 0.01140 D23 -3.13204 0.00001 0.00004 0.00025 0.00029 -3.13175 D24 3.13550 0.00002 0.00007 0.00046 0.00053 3.13603 D25 -0.00754 0.00001 0.00007 0.00035 0.00042 -0.00712 D26 -0.00539 -0.00002 -0.00004 -0.00061 -0.00065 -0.00605 D27 3.13906 0.00000 0.00002 -0.00009 -0.00007 3.13898 D28 -3.14112 -0.00002 -0.00005 -0.00039 -0.00044 -3.14156 D29 0.00333 0.00000 0.00001 0.00013 0.00014 0.00347 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001584 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-5.323198D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5531 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.5093 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5085 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8647 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4715 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.0655 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1902 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.2832 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.8644 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6465 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3249 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.7743 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5251 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7255 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7423 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5403 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.5411 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.912 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.2957 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.0338 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6697 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.7835 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8477 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3685 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.9649 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.7801 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.255 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 66.8174 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -50.255 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -171.9596 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -175.8778 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 67.0499 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -54.6548 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -53.5224 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -170.5948 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 67.7006 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -57.5168 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 122.8059 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -175.7955 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 4.5273 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 62.4757 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -117.2015 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -58.1862 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 120.873 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 62.4097 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -118.5311 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -179.6499 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -0.5908 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 0.6302 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -179.4526 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.6509 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.432 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -0.309 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 179.8549 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.9732 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.1907 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613389 -0.766442 -0.701713 2 1 0 0.357545 -0.897630 -1.171917 3 1 0 -1.326221 -0.510498 -1.476739 4 6 0 -1.030111 -2.112854 -0.049256 5 1 0 -0.352611 -2.324430 0.774318 6 1 0 -0.921965 -2.911701 -0.774498 7 6 0 -2.450493 -2.073290 0.457234 8 1 0 -2.663378 -1.307276 1.180906 9 6 0 -0.522939 0.346184 0.314091 10 1 0 0.216569 0.206728 1.084917 11 6 0 -1.269680 1.430357 0.315938 12 1 0 -2.017438 1.603799 -0.435912 13 1 0 -1.163173 2.190214 1.066655 14 6 0 -3.407457 -2.885048 0.059831 15 1 0 -3.232734 -3.658462 -0.665790 16 1 0 -4.407022 -2.811705 0.444375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086745 0.000000 3 H 1.083652 1.754381 0.000000 4 C 1.553120 2.159334 2.166318 0.000000 5 H 2.161943 2.515534 3.050495 1.087218 0.000000 6 H 2.168560 2.419002 2.534234 1.084356 1.751536 7 C 2.534948 3.452736 2.728838 1.508504 2.136521 8 H 2.835350 3.850916 3.079922 2.197684 2.557256 9 C 1.509297 2.128507 2.141551 2.536949 2.715327 10 H 2.197256 2.516501 3.075174 2.867231 2.612891 11 C 2.508437 3.206414 2.642689 3.570028 3.892243 12 H 2.767679 3.526953 2.455882 3.864948 4.434782 13 H 3.488726 4.105919 3.713393 4.447399 4.596138 14 C 3.588210 4.431960 3.511563 2.501991 3.186983 15 H 3.902055 4.557242 3.768568 2.760538 3.485492 16 H 4.459627 5.383045 4.298554 3.483618 4.096894 6 7 8 9 10 6 H 0.000000 7 C 2.134595 0.000000 8 H 3.070880 1.075080 0.000000 9 C 3.458043 3.096742 2.840207 0.000000 10 H 3.805033 3.564504 3.255075 1.077261 0.000000 11 C 4.490370 3.699977 3.191426 1.316456 2.073049 12 H 4.658803 3.808704 3.392004 2.092279 3.042288 13 H 5.429325 4.495115 3.807375 2.092057 2.416246 14 C 2.621924 1.316305 2.073602 4.338888 4.872724 15 H 2.430869 2.094243 3.043440 4.933593 5.468304 16 H 3.693409 2.091274 2.417867 5.007528 5.558671 11 12 13 14 15 11 C 0.000000 12 H 1.074478 0.000000 13 H 1.073454 1.825201 0.000000 14 C 4.822696 4.725215 5.639928 0.000000 15 H 5.541971 5.405661 6.441386 1.074813 0.000000 16 H 5.277737 5.097224 5.994079 1.073491 1.824394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659655 0.916484 0.482094 2 1 0 1.010226 1.936394 0.615875 3 1 0 0.515384 0.482967 1.464718 4 6 0 -0.702669 0.958105 -0.262570 5 1 0 -0.535925 1.325699 -1.272082 6 1 0 -1.362608 1.659667 0.235546 7 6 0 -1.352487 -0.402179 -0.316892 8 1 0 -0.772521 -1.174392 -0.789252 9 6 0 1.697079 0.135478 -0.287163 10 1 0 1.955831 0.539612 -1.251639 11 6 0 2.275928 -0.969770 0.132860 12 1 0 2.043188 -1.402641 1.088348 13 1 0 3.007671 -1.486107 -0.458961 14 6 0 -2.538016 -0.683397 0.181199 15 1 0 -3.143176 0.061484 0.665096 16 1 0 -2.955011 -1.671001 0.125185 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080771 1.9301151 1.6594922 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16859 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65284 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59748 -0.54804 -0.52247 -0.50763 -0.47396 Alpha occ. eigenvalues -- -0.46476 -0.36991 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35805 0.36379 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38940 0.43555 0.50523 0.52539 Alpha virt. eigenvalues -- 0.59833 0.60601 0.86677 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95011 0.96970 1.01304 1.02699 1.04079 Alpha virt. eigenvalues -- 1.08677 1.10368 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19477 1.29576 1.31550 1.34790 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40008 1.40319 1.43617 Alpha virt. eigenvalues -- 1.44691 1.53736 1.59652 1.63878 1.66027 Alpha virt. eigenvalues -- 1.73917 1.77063 2.01321 2.08154 2.33010 Alpha virt. eigenvalues -- 2.48417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455971 0.386862 0.388728 0.248812 -0.048718 -0.037509 2 H 0.386862 0.503808 -0.021933 -0.044820 -0.000457 -0.002193 3 H 0.388728 -0.021933 0.489433 -0.041350 0.003158 -0.000744 4 C 0.248812 -0.044820 -0.041350 5.462645 0.383753 0.393956 5 H -0.048718 -0.000457 0.003158 0.383753 0.514256 -0.023292 6 H -0.037509 -0.002193 -0.000744 0.393956 -0.023292 0.491680 7 C -0.090473 0.004084 -0.000317 0.265675 -0.048362 -0.050607 8 H -0.001727 0.000020 0.000339 -0.039542 -0.000048 0.002173 9 C 0.270177 -0.048683 -0.048848 -0.091506 -0.001458 0.003526 10 H -0.040630 -0.000656 0.002209 0.000039 0.001979 -0.000038 11 C -0.078882 0.001059 0.001850 0.000617 0.000181 -0.000048 12 H -0.001787 0.000054 0.002247 0.000001 0.000006 0.000000 13 H 0.002578 -0.000063 0.000054 -0.000071 0.000000 0.000001 14 C 0.000541 -0.000026 0.000862 -0.080324 0.000661 0.001974 15 H 0.000013 -0.000001 0.000046 -0.001840 0.000083 0.002396 16 H -0.000070 0.000001 -0.000011 0.002670 -0.000066 0.000058 7 8 9 10 11 12 1 C -0.090473 -0.001727 0.270177 -0.040630 -0.078882 -0.001787 2 H 0.004084 0.000020 -0.048683 -0.000656 0.001059 0.000054 3 H -0.000317 0.000339 -0.048848 0.002209 0.001850 0.002247 4 C 0.265675 -0.039542 -0.091506 0.000039 0.000617 0.000001 5 H -0.048362 -0.000048 -0.001458 0.001979 0.000181 0.000006 6 H -0.050607 0.002173 0.003526 -0.000038 -0.000048 0.000000 7 C 5.290659 0.394977 -0.000168 0.000154 0.000108 0.000067 8 H 0.394977 0.441893 0.004263 0.000078 0.001676 0.000050 9 C -0.000168 0.004263 5.288870 0.397755 0.541981 -0.054373 10 H 0.000154 0.000078 0.397755 0.460412 -0.041066 0.002299 11 C 0.000108 0.001676 0.541981 -0.041066 5.195642 0.399402 12 H 0.000067 0.000050 -0.054373 0.002299 0.399402 0.464967 13 H 0.000002 0.000035 -0.051573 -0.002097 0.395993 -0.021376 14 C 0.544591 -0.038973 0.000198 0.000000 0.000054 0.000004 15 H -0.054811 0.002189 -0.000001 0.000000 0.000000 0.000000 16 H -0.051768 -0.001941 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002578 0.000541 0.000013 -0.000070 2 H -0.000063 -0.000026 -0.000001 0.000001 3 H 0.000054 0.000862 0.000046 -0.000011 4 C -0.000071 -0.080324 -0.001840 0.002670 5 H 0.000000 0.000661 0.000083 -0.000066 6 H 0.000001 0.001974 0.002396 0.000058 7 C 0.000002 0.544591 -0.054811 -0.051768 8 H 0.000035 -0.038973 0.002189 -0.001941 9 C -0.051573 0.000198 -0.000001 0.000001 10 H -0.002097 0.000000 0.000000 0.000000 11 C 0.395993 0.000054 0.000000 0.000000 12 H -0.021376 0.000004 0.000000 0.000000 13 H 0.466347 0.000000 0.000000 0.000000 14 C 0.000000 5.195698 0.399788 0.396776 15 H 0.000000 0.399788 0.472556 -0.021979 16 H 0.000000 0.396776 -0.021979 0.467848 Mulliken atomic charges: 1 1 C -0.453887 2 H 0.222943 3 H 0.224279 4 C -0.458715 5 H 0.218325 6 H 0.218668 7 C -0.203810 8 H 0.234538 9 C -0.210162 10 H 0.219561 11 C -0.418566 12 H 0.208440 13 H 0.210168 14 C -0.421826 15 H 0.201563 16 H 0.208482 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006665 4 C -0.021722 7 C 0.030728 9 C 0.009399 11 C 0.000042 14 C -0.011781 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2967 Z= -0.0515 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0483 YY= -37.4368 ZZ= -39.2210 XY= -0.8901 XZ= -2.1011 YZ= -0.1638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1463 YY= 1.4653 ZZ= -0.3190 XY= -0.8901 XZ= -2.1011 YZ= -0.1638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7582 YYY= -0.4750 ZZZ= -0.0850 XYY= -0.1290 XXY= -4.9256 XXZ= 1.0484 XZZ= 4.0070 YZZ= 0.8174 YYZ= 0.1344 XYZ= -1.8085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8459 YYYY= -212.8964 ZZZZ= -89.9906 XXXY= -11.2160 XXXZ= -30.2886 YYYX= 2.8021 YYYZ= 1.4214 ZZZX= -2.5806 ZZZY= -2.9714 XXYY= -148.5343 XXZZ= -145.8881 YYZZ= -50.9591 XXYZ= 1.3015 YYXZ= 0.0238 ZZXY= -3.3525 N-N= 2.176629082864D+02 E-N=-9.735423667294D+02 KE= 2.312808767205D+02 1|1|UNPC-CHWS-LAP69|FOpt|RHF|3-21G|C6H10|MTS110|23-Oct-2012|0||# opt h f/3-21g geom=connectivity||MS_15_hexadiene_gauche3_react||0,1|C,-0.613 3889613,-0.7664422329,-0.7017128699|H,0.3575447743,-0.8976299522,-1.17 19166654|H,-1.3262208191,-0.510498121,-1.4767387166|C,-1.0301105144,-2 .1128539618,-0.0492557047|H,-0.3526114894,-2.3244303246,0.7743177494|H ,-0.9219646021,-2.9117010835,-0.7744979294|C,-2.4504933413,-2.07329014 89,0.4572342589|H,-2.6633776962,-1.3072760305,1.1809057897|C,-0.522938 5399,0.3461836491,0.314091408|H,0.2165690511,0.2067275248,1.0849167734 |C,-1.2696797648,1.4303567718,0.315937606|H,-2.0174383389,1.6037987985 ,-0.4359115518|H,-1.1631733664,2.1902144314,1.0666551457|C,-3.40745678 67,-2.885047531,0.0598310407|H,-3.2327339237,-3.6584617716,-0.66578980 86|H,-4.4070218412,-2.8117054975,0.4443745746||Version=EM64W-G09RevC.0 1|State=1-A|HF=-231.6926612|RMSD=3.557e-009|RMSF=2.306e-005|Dipole=0.1 324321,-0.0022799,-0.0199342|Quadrupole=0.4816123,-0.4024639,-0.079148 3,-0.8665004,0.5256368,1.6279798|PG=C01 [X(C6H10)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 14:03:10 2012.