Entering Link 1 = C:\G09W\l1.exe PID= 4092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Cope\jm_anti3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.04348 1.9405 0.18979 H -0.57241 2.81103 0.10169 C -0.58591 0.53859 0.08915 H -1.44387 0.57779 -0.54902 H -0.88092 0.20929 1.06354 C 0.44411 -0.44577 -0.49538 H 0.73912 -0.11647 -1.46977 H 1.30207 -0.48497 0.1428 C 1.37739 2.07162 0.38993 H 1.99328 1.20109 0.47802 H 1.81469 3.04567 0.45985 C -0.18527 -1.84768 -0.59601 H 0.13206 -2.52278 -1.36311 C -1.14106 -2.22632 0.28698 H -1.57836 -3.20037 0.21706 H -1.4584 -1.55121 1.05408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 30.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 150.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) -150.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) 90.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) -30.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -179.9999 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 0.0002 estimate D2E/DX2 ! ! D9 D(3,1,9,10) 0.0001 estimate D2E/DX2 ! ! D10 D(3,1,9,11) -179.9998 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) -179.9998 estimate D2E/DX2 ! ! D27 D(6,12,14,16) 0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0002 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9999 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 0.043476 1.940500 0.189788 2 1 0 -0.572415 2.811027 0.101692 3 6 0 -0.585911 0.538592 0.089152 4 1 0 -1.443871 0.577785 -0.549023 5 1 0 -0.880916 0.209289 1.063540 6 6 0 0.444112 -0.445774 -0.495378 7 1 0 0.739117 -0.116471 -1.469766 8 1 0 1.302073 -0.484968 0.142797 9 6 0 1.377387 2.071619 0.389926 10 1 0 1.993278 1.201092 0.478021 11 1 0 1.814688 3.045672 0.459852 12 6 0 -0.185274 -1.847682 -0.596014 13 1 0 0.132064 -2.522785 -1.363108 14 6 0 -1.141057 -2.226315 0.286983 15 1 0 -1.578356 -3.200369 0.217063 16 1 0 -1.458397 -1.551212 1.054076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.483995 1.070000 0.000000 5 H 2.148263 2.790944 1.070000 1.747303 0.000000 6 C 2.514809 3.463607 1.540000 2.148263 2.148263 7 H 2.732978 3.572092 2.148263 2.468846 3.024610 8 H 2.732978 3.791962 2.148263 3.024610 2.468846 9 C 1.355200 2.105120 2.509019 3.327561 3.003658 10 H 2.105120 3.052261 2.691159 3.641061 3.096368 11 H 2.105120 2.425200 3.490808 4.210285 3.959266 12 C 3.875582 4.726546 2.514809 2.732978 2.732978 13 H 4.726546 5.575973 3.463607 3.572092 3.791962 14 C 4.333003 5.072721 2.827019 2.941697 2.569607 15 H 5.390697 6.096073 3.870548 3.857386 3.581719 16 H 3.898033 4.552047 2.461623 2.665101 1.852819 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 2.827019 2.941697 2.569607 0.000000 10 H 2.461623 2.665101 1.852819 1.070000 0.000000 11 H 3.870548 3.857386 3.581719 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 4.333003 3.898033 13 H 2.272510 2.483995 2.790944 5.072721 4.552047 14 C 2.509019 3.327561 3.003658 4.982509 4.648405 15 H 3.490808 4.210285 3.959266 6.046500 5.674286 16 H 2.691159 3.641061 3.096368 4.648405 4.452086 11 12 13 14 15 11 H 0.000000 12 C 5.390697 0.000000 13 H 6.096073 1.070000 0.000000 14 C 6.046499 1.355200 2.105120 0.000000 15 H 7.112293 2.105120 2.425200 1.070000 0.000000 16 H 5.674286 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444560 -1.886107 0.204111 2 1 0 0.098204 -2.786256 0.667435 3 6 0 -0.444560 -0.628702 0.204111 4 1 0 -1.062324 -0.628702 1.077762 5 1 0 -1.062325 -0.628702 -0.669540 6 6 0 0.444560 0.628702 0.204111 7 1 0 1.062324 0.628702 1.077762 8 1 0 1.062325 0.628702 -0.669540 9 6 0 1.665659 -1.852546 -0.382708 10 1 0 2.012016 -0.952397 -0.846030 11 1 0 2.283423 -2.726199 -0.382711 12 6 0 -0.444560 1.886107 0.204111 13 1 0 -0.098204 2.786256 0.667435 14 6 0 -1.665659 1.852546 -0.382708 15 1 0 -2.283423 2.726199 -0.382711 16 1 0 -2.012016 0.952397 -0.846030 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9951981 1.7869384 1.6271506 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9520490662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.671968613 A.U. after 12 cycles Convg = 0.1878D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17750 -11.17738 -11.16556 -11.16537 -11.15837 Alpha occ. eigenvalues -- -11.15835 -1.10065 -1.03848 -0.95781 -0.88185 Alpha occ. eigenvalues -- -0.77014 -0.72862 -0.66416 -0.64709 -0.60278 Alpha occ. eigenvalues -- -0.57784 -0.56942 -0.51105 -0.49415 -0.48799 Alpha occ. eigenvalues -- -0.46666 -0.35725 -0.34747 Alpha virt. eigenvalues -- 0.17505 0.18660 0.29065 0.29211 0.29820 Alpha virt. eigenvalues -- 0.30003 0.34031 0.37005 0.38339 0.38962 Alpha virt. eigenvalues -- 0.40280 0.43055 0.43580 0.50637 0.53791 Alpha virt. eigenvalues -- 0.55763 0.60701 0.88437 0.93019 0.93698 Alpha virt. eigenvalues -- 0.94519 0.98891 1.00109 1.01299 1.07519 Alpha virt. eigenvalues -- 1.08667 1.09761 1.10442 1.10631 1.13049 Alpha virt. eigenvalues -- 1.17331 1.20362 1.31578 1.33096 1.34461 Alpha virt. eigenvalues -- 1.39204 1.39837 1.40356 1.42149 1.44864 Alpha virt. eigenvalues -- 1.46681 1.53444 1.58379 1.62910 1.69471 Alpha virt. eigenvalues -- 1.74813 1.82172 2.03923 2.04766 2.17492 Alpha virt. eigenvalues -- 2.61649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282745 0.402437 0.272433 -0.042538 -0.045347 -0.076738 2 H 0.402437 0.442343 -0.031042 -0.001620 0.000680 0.002027 3 C 0.272433 -0.031042 5.451520 0.386766 0.384612 0.257157 4 H -0.042538 -0.001620 0.386766 0.489892 -0.024752 -0.042489 5 H -0.045347 0.000680 0.384612 -0.024752 0.494590 -0.045229 6 C -0.076738 0.002027 0.257157 -0.042489 -0.045229 5.451520 7 H -0.000906 0.000010 -0.042489 -0.002055 0.003167 0.386766 8 H -0.000966 -0.000006 -0.045229 0.003167 -0.002150 0.384612 9 C 0.531305 -0.039855 -0.084961 0.002652 -0.000213 -0.016528 10 H -0.053997 0.001870 -0.002133 0.000047 0.000163 -0.001359 11 H -0.049030 -0.001478 0.002471 -0.000039 -0.000066 0.000226 12 C 0.004973 -0.000033 -0.076738 -0.000906 -0.000966 0.272433 13 H -0.000033 0.000000 0.002027 0.000010 -0.000006 -0.031042 14 C 0.000246 0.000000 -0.016528 0.001983 -0.003505 -0.084961 15 H -0.000001 0.000000 0.000226 -0.000048 0.000039 0.002471 16 H 0.000103 0.000002 -0.001359 -0.000305 0.002492 -0.002133 7 8 9 10 11 12 1 C -0.000906 -0.000966 0.531305 -0.053997 -0.049030 0.004973 2 H 0.000010 -0.000006 -0.039855 0.001870 -0.001478 -0.000033 3 C -0.042489 -0.045229 -0.084961 -0.002133 0.002471 -0.076738 4 H -0.002055 0.003167 0.002652 0.000047 -0.000039 -0.000906 5 H 0.003167 -0.002150 -0.000213 0.000163 -0.000066 -0.000966 6 C 0.386766 0.384612 -0.016528 -0.001359 0.000226 0.272433 7 H 0.489892 -0.024752 0.001983 -0.000305 -0.000048 -0.042538 8 H -0.024752 0.494590 -0.003505 0.002492 0.000039 -0.045347 9 C 0.001983 -0.003505 5.246664 0.399551 0.394629 0.000246 10 H -0.000305 0.002492 0.399551 0.462206 -0.018642 0.000103 11 H -0.000048 0.000039 0.394629 -0.018642 0.459988 -0.000001 12 C -0.042538 -0.045347 0.000246 0.000103 -0.000001 5.282745 13 H -0.001620 0.000680 0.000000 0.000002 0.000000 0.402437 14 C 0.002652 -0.000213 -0.000010 -0.000016 0.000000 0.531305 15 H -0.000039 -0.000066 0.000000 0.000000 0.000000 -0.049030 16 H 0.000047 0.000163 -0.000016 0.000000 0.000000 -0.053997 13 14 15 16 1 C -0.000033 0.000246 -0.000001 0.000103 2 H 0.000000 0.000000 0.000000 0.000002 3 C 0.002027 -0.016528 0.000226 -0.001359 4 H 0.000010 0.001983 -0.000048 -0.000305 5 H -0.000006 -0.003505 0.000039 0.002492 6 C -0.031042 -0.084961 0.002471 -0.002133 7 H -0.001620 0.002652 -0.000039 0.000047 8 H 0.000680 -0.000213 -0.000066 0.000163 9 C 0.000000 -0.000010 0.000000 -0.000016 10 H 0.000002 -0.000016 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.402437 0.531305 -0.049030 -0.053997 13 H 0.442343 -0.039855 -0.001478 0.001870 14 C -0.039855 5.246664 0.394629 0.399551 15 H -0.001478 0.394629 0.459988 -0.018642 16 H 0.001870 0.399551 -0.018642 0.462206 Mulliken atomic charges: 1 1 C -0.224686 2 H 0.224666 3 C -0.456734 4 H 0.230236 5 H 0.236491 6 C -0.456734 7 H 0.230236 8 H 0.236491 9 C -0.431943 10 H 0.210018 11 H 0.211952 12 C -0.224686 13 H 0.224666 14 C -0.431943 15 H 0.211952 16 H 0.210018 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000020 3 C 0.009993 6 C 0.009993 9 C -0.009973 12 C -0.000020 14 C -0.009973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.8896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1826 Tot= 0.1826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3601 YY= -37.8195 ZZ= -40.7464 XY= 0.6100 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6152 YY= 1.1558 ZZ= -1.7710 XY= 0.6100 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6684 XYY= 0.0000 XXY= 0.0000 XXZ= -4.8982 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.3178 XYZ= 2.2598 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.9199 YYYY= -610.6902 ZZZZ= -82.2162 XXXY= 138.2757 XXXZ= 0.0000 YYYX= 130.8967 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.2657 XXZZ= -71.2574 YYZZ= -132.2550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 56.8683 N-N= 2.189520490662D+02 E-N=-9.760017120708D+02 KE= 2.311655582540D+02 Symmetry A KE= 1.168622545750D+02 Symmetry B KE= 1.143033036790D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.048988473 -0.012961648 0.009740759 2 1 -0.003808325 0.000457942 0.000202267 3 6 0.021140822 0.026636843 -0.007207364 4 1 -0.008435626 -0.001811741 -0.003658566 5 1 -0.003817246 0.003022986 0.006878558 6 6 -0.024657721 -0.024334769 -0.002866650 7 1 0.004754857 0.004221081 -0.006884847 8 1 0.006704503 -0.004912912 0.001391871 9 6 -0.051117271 0.005217589 -0.006829974 10 1 0.005778486 0.008293201 0.001356952 11 1 0.004979894 -0.000164928 0.001287585 12 6 -0.031264072 0.001359698 0.041030064 13 1 0.003075743 0.000021587 -0.002300717 14 6 0.035734280 0.004851734 -0.037233978 15 1 -0.003157919 -0.001027691 0.003931389 16 1 -0.004898877 -0.008868971 0.001162651 ------------------------------------------------------------------- Cartesian Forces: Max 0.051117271 RMS 0.016909201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039051763 RMS 0.012891545 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 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.93561733D-02 EMin= 2.36824084D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.18159775 RMS(Int)= 0.00691763 Iteration 2 RMS(Cart)= 0.01110556 RMS(Int)= 0.00062213 Iteration 3 RMS(Cart)= 0.00007645 RMS(Int)= 0.00062096 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062096 ClnCor: largest displacement from symmetrization is 3.24D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00255 0.00000 0.00507 0.00507 2.02708 R2 2.91018 0.00311 0.00000 0.00786 0.00786 2.91804 R3 2.56096 -0.03905 0.00000 -0.05532 -0.05532 2.50564 R4 2.02201 0.00888 0.00000 0.01768 0.01768 2.03969 R5 2.02201 0.00639 0.00000 0.01272 0.01272 2.03472 R6 2.91018 0.00984 0.00000 0.02486 0.02486 2.93503 R7 2.02201 0.00888 0.00000 0.01768 0.01768 2.03969 R8 2.02201 0.00639 0.00000 0.01272 0.01272 2.03472 R9 2.91018 0.00311 0.00000 0.00786 0.00786 2.91804 R10 2.02201 -0.00331 0.00000 -0.00659 -0.00659 2.01542 R11 2.02201 0.00197 0.00000 0.00392 0.00392 2.02593 R12 2.02201 0.00255 0.00000 0.00507 0.00507 2.02708 R13 2.56096 -0.03905 0.00000 -0.05532 -0.05532 2.50564 R14 2.02201 0.00197 0.00000 0.00392 0.00392 2.02593 R15 2.02201 -0.00331 0.00000 -0.00659 -0.00659 2.01542 A1 2.09440 -0.02174 0.00000 -0.07138 -0.07143 2.02297 A2 2.09440 -0.01614 0.00000 -0.04833 -0.04839 2.04601 A3 2.09440 0.03788 0.00000 0.11971 0.11966 2.21406 A4 1.91063 -0.00945 0.00000 -0.03205 -0.03178 1.87885 A5 1.91063 -0.01172 0.00000 -0.03315 -0.03555 1.87508 A6 1.91063 0.03236 0.00000 0.11018 0.10976 2.02039 A7 1.91063 0.00288 0.00000 -0.01702 -0.01807 1.89256 A8 1.91063 -0.01051 0.00000 -0.03588 -0.03520 1.87544 A9 1.91063 -0.00357 0.00000 0.00790 0.00736 1.91799 A10 1.91063 -0.01051 0.00000 -0.03588 -0.03520 1.87544 A11 1.91063 -0.00357 0.00000 0.00790 0.00736 1.91799 A12 1.91063 0.03236 0.00000 0.11018 0.10976 2.02039 A13 1.91063 0.00288 0.00000 -0.01702 -0.01807 1.89256 A14 1.91063 -0.00945 0.00000 -0.03205 -0.03178 1.87885 A15 1.91063 -0.01172 0.00000 -0.03315 -0.03555 1.87508 A16 2.09440 0.00981 0.00000 0.04032 0.04030 2.13470 A17 2.09440 -0.00013 0.00000 -0.00052 -0.00054 2.09386 A18 2.09440 -0.00968 0.00000 -0.03980 -0.03981 2.05458 A19 2.09440 -0.02174 0.00000 -0.07138 -0.07143 2.02297 A20 2.09440 0.03788 0.00000 0.11971 0.11966 2.21406 A21 2.09440 -0.01614 0.00000 -0.04833 -0.04839 2.04601 A22 2.09440 -0.00013 0.00000 -0.00052 -0.00054 2.09386 A23 2.09440 0.00981 0.00000 0.04032 0.04030 2.13470 A24 2.09440 -0.00968 0.00000 -0.03980 -0.03981 2.05458 D1 0.52360 -0.00347 0.00000 -0.02275 -0.02219 0.50141 D2 -1.57080 0.00596 0.00000 0.03801 0.03714 -1.53365 D3 2.61799 -0.00231 0.00000 -0.01885 -0.01868 2.59932 D4 -2.61799 -0.00471 0.00000 -0.04249 -0.04184 -2.65983 D5 1.57080 0.00472 0.00000 0.01827 0.01750 1.58830 D6 -0.52360 -0.00355 0.00000 -0.03858 -0.03832 -0.56192 D7 -3.14159 -0.00101 0.00000 -0.01474 -0.01481 3.12679 D8 0.00000 -0.00015 0.00000 -0.00404 -0.00411 -0.00410 D9 0.00000 0.00023 0.00000 0.00500 0.00506 0.00507 D10 -3.14159 0.00109 0.00000 0.01570 0.01576 -3.12582 D11 -1.04720 0.00438 0.00000 0.05453 0.05516 -0.99204 D12 1.04720 -0.00071 0.00000 0.01656 0.01668 1.06388 D13 3.14159 0.00257 0.00000 0.04827 0.04979 -3.09180 D14 1.04720 0.00619 0.00000 0.06078 0.06052 1.10772 D15 3.14159 0.00110 0.00000 0.02281 0.02205 -3.11954 D16 -1.04720 0.00438 0.00000 0.05453 0.05516 -0.99204 D17 3.14159 0.00110 0.00000 0.02281 0.02205 -3.11954 D18 -1.04720 -0.00398 0.00000 -0.01516 -0.01642 -1.06362 D19 1.04720 -0.00071 0.00000 0.01656 0.01668 1.06388 D20 2.61799 -0.00231 0.00000 -0.01885 -0.01868 2.59932 D21 -0.52360 -0.00355 0.00000 -0.03858 -0.03832 -0.56192 D22 0.52360 -0.00347 0.00000 -0.02275 -0.02219 0.50141 D23 -2.61799 -0.00471 0.00000 -0.04249 -0.04184 -2.65983 D24 -1.57080 0.00596 0.00000 0.03801 0.03714 -1.53365 D25 1.57080 0.00472 0.00000 0.01827 0.01750 1.58830 D26 -3.14159 0.00109 0.00000 0.01570 0.01576 -3.12582 D27 0.00000 0.00023 0.00000 0.00500 0.00506 0.00507 D28 0.00000 -0.00015 0.00000 -0.00404 -0.00411 -0.00410 D29 -3.14159 -0.00101 0.00000 -0.01474 -0.01481 3.12679 Item Value Threshold Converged? Maximum Force 0.039052 0.000450 NO RMS Force 0.012892 0.000300 NO Maximum Displacement 0.602095 0.001800 NO RMS Displacement 0.183542 0.001200 NO Predicted change in Energy=-2.132182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154667 2.003961 0.178828 2 1 0 -0.510020 2.837498 0.060249 3 6 0 -0.499685 0.606320 0.125396 4 1 0 -1.375574 0.678777 -0.501166 5 1 0 -0.815394 0.359506 1.124773 6 6 0 0.388137 -0.533303 -0.444970 7 1 0 0.699734 -0.236389 -1.434798 8 1 0 1.266155 -0.654562 0.166361 9 6 0 1.437789 2.274394 0.375157 10 1 0 2.166657 1.508673 0.516125 11 1 0 1.771873 3.292619 0.405988 12 6 0 -0.288523 -1.916342 -0.562304 13 1 0 0.054381 -2.539248 -1.365460 14 6 0 -1.225257 -2.413512 0.233580 15 1 0 -1.610020 -3.398564 0.057585 16 1 0 -1.614920 -1.869827 1.064255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072685 0.000000 3 C 1.544161 2.232153 0.000000 4 H 2.135449 2.392581 1.079357 0.000000 5 H 2.130743 2.714205 1.076729 1.749118 0.000000 6 C 2.623232 3.524803 1.553153 2.140787 2.170182 7 H 2.814260 3.625942 2.140787 2.452775 3.033499 8 H 2.881546 3.919253 2.170182 3.033499 2.505939 9 C 1.325926 2.051880 2.568785 3.350961 3.050501 10 H 2.099330 3.022945 2.841881 3.777699 3.253255 11 H 2.080288 2.352384 3.529152 4.190647 3.976652 12 C 4.014284 4.799545 2.623232 2.814260 2.881546 13 H 4.799545 5.591117 3.524803 3.625942 3.919253 14 C 4.628310 5.302331 3.107659 3.181933 2.941401 15 H 5.684725 6.332336 4.156505 4.122121 3.986654 16 H 4.349902 4.938394 2.873414 3.000535 2.369141 6 7 8 9 10 6 C 0.000000 7 H 1.079357 0.000000 8 H 1.076729 1.749118 0.000000 9 C 3.107659 3.181933 2.941401 0.000000 10 H 2.873414 3.000535 2.369141 1.066513 0.000000 11 H 4.156505 4.122121 3.986654 1.072075 1.830422 12 C 1.544161 2.135449 2.130743 4.628310 4.349902 13 H 2.232153 2.392581 2.714205 5.302331 4.938394 14 C 2.568785 3.350961 3.050501 5.393359 5.193116 15 H 3.529152 4.190647 3.976652 6.447670 6.209229 16 H 2.841881 3.777699 3.253255 5.193116 5.100493 11 12 13 14 15 11 H 0.000000 12 C 5.684725 0.000000 13 H 6.332336 1.072685 0.000000 14 C 6.447670 1.325926 2.051880 0.000000 15 H 7.505366 2.080288 2.352384 1.072075 0.000000 16 H 6.209229 2.099330 3.022945 1.066513 1.830422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411610 1.964484 0.196641 2 1 0 0.048039 2.795146 0.696017 3 6 0 0.411610 0.658520 0.162021 4 1 0 1.042451 0.646004 1.037746 5 1 0 1.041171 0.697062 -0.710626 6 6 0 -0.411610 -0.658520 0.162021 7 1 0 -1.042451 -0.646004 1.037746 8 1 0 -1.041171 -0.697062 -0.710626 9 6 0 -1.606868 2.165653 -0.340918 10 1 0 -2.131242 1.400559 -0.867333 11 1 0 -2.074498 3.127153 -0.262271 12 6 0 0.411610 -1.964484 0.196641 13 1 0 -0.048039 -2.795146 0.696017 14 6 0 1.606868 -2.165653 -0.340918 15 1 0 2.074498 -3.127153 -0.262271 16 1 0 2.131242 -1.400559 -0.867333 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1234244 1.5596477 1.4475213 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1325900744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.683970603 A.U. after 12 cycles Convg = 0.8168D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.013347776 -0.009916168 -0.000202817 2 1 -0.005035182 -0.000955711 -0.000487943 3 6 0.006408494 0.006586591 -0.004498503 4 1 -0.004512565 -0.000568678 0.000797335 5 1 -0.004297225 -0.002268708 0.004839452 6 6 -0.008648302 -0.005120468 -0.001917337 7 1 0.004127166 0.000820951 -0.001901295 8 1 0.006591328 0.000767046 0.001731911 9 6 -0.017821537 -0.002998166 -0.002491153 10 1 0.004905285 -0.002164210 -0.000066088 11 1 0.002987031 -0.000121106 0.000677393 12 6 -0.009349748 0.007299159 0.011655004 13 1 0.003829549 0.001744888 -0.002965544 14 6 0.013047656 0.006123030 -0.011183434 15 1 -0.001947613 -0.000559271 0.002299979 16 1 -0.003632112 0.001330823 0.003713040 ------------------------------------------------------------------- Cartesian Forces: Max 0.017821537 RMS 0.005940789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015396453 RMS 0.004755167 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= -1.20D-02 DEPred=-2.13D-02 R= 5.63D-01 SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0233D+00 Trust test= 5.63D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.01229 0.01235 Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.03678 Eigenvalues --- 0.03741 0.05249 0.05333 0.09687 0.09714 Eigenvalues --- 0.13067 0.13120 0.15333 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16106 0.21422 0.22000 Eigenvalues --- 0.22080 0.25894 0.28474 0.28519 0.36039 Eigenvalues --- 0.36831 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.43258 Eigenvalues --- 0.51120 0.53930 RFO step: Lambda=-4.52112312D-03 EMin= 2.36619210D-03 Quartic linear search produced a step of -0.14132. Iteration 1 RMS(Cart)= 0.07713874 RMS(Int)= 0.00241783 Iteration 2 RMS(Cart)= 0.00298906 RMS(Int)= 0.00007043 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00007036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007036 ClnCor: largest displacement from symmetrization is 3.84D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02708 0.00243 -0.00072 0.00717 0.00646 2.03354 R2 2.91804 -0.01540 -0.00111 -0.04317 -0.04428 2.87376 R3 2.50564 -0.01096 0.00782 -0.03553 -0.02772 2.47792 R4 2.03969 0.00316 -0.00250 0.01289 0.01039 2.05008 R5 2.03472 0.00627 -0.00180 0.01838 0.01659 2.05131 R6 2.93503 -0.00733 -0.00351 -0.01393 -0.01744 2.91760 R7 2.03969 0.00316 -0.00250 0.01289 0.01039 2.05008 R8 2.03472 0.00627 -0.00180 0.01838 0.01659 2.05131 R9 2.91804 -0.01540 -0.00111 -0.04317 -0.04428 2.87376 R10 2.01542 0.00490 0.00093 0.00904 0.00997 2.02539 R11 2.02593 0.00084 -0.00055 0.00316 0.00261 2.02854 R12 2.02708 0.00243 -0.00072 0.00717 0.00646 2.03354 R13 2.50564 -0.01096 0.00782 -0.03553 -0.02772 2.47792 R14 2.02593 0.00084 -0.00055 0.00316 0.00261 2.02854 R15 2.01542 0.00490 0.00093 0.00904 0.00997 2.02539 A1 2.02297 -0.00290 0.01009 -0.03905 -0.02896 1.99400 A2 2.04601 0.00631 0.00684 0.01572 0.02255 2.06856 A3 2.21406 -0.00342 -0.01691 0.02344 0.00653 2.22058 A4 1.87885 0.00382 0.00449 0.01229 0.01690 1.89575 A5 1.87508 0.00469 0.00502 0.00229 0.00751 1.88259 A6 2.02039 -0.01210 -0.01551 -0.01283 -0.02824 1.99215 A7 1.89256 -0.00326 0.00255 -0.01837 -0.01570 1.87686 A8 1.87544 0.00458 0.00497 0.01486 0.01989 1.89532 A9 1.91799 0.00249 -0.00104 0.00087 -0.00016 1.91783 A10 1.87544 0.00458 0.00497 0.01486 0.01989 1.89532 A11 1.91799 0.00249 -0.00104 0.00087 -0.00016 1.91783 A12 2.02039 -0.01210 -0.01551 -0.01283 -0.02824 1.99215 A13 1.89256 -0.00326 0.00255 -0.01837 -0.01570 1.87686 A14 1.87885 0.00382 0.00449 0.01229 0.01690 1.89575 A15 1.87508 0.00469 0.00502 0.00229 0.00751 1.88259 A16 2.13470 0.00068 -0.00570 0.01527 0.00954 2.14423 A17 2.09386 0.00264 0.00008 0.01368 0.01371 2.10757 A18 2.05458 -0.00332 0.00563 -0.02881 -0.02322 2.03136 A19 2.02297 -0.00290 0.01009 -0.03905 -0.02896 1.99400 A20 2.21406 -0.00342 -0.01691 0.02344 0.00653 2.22058 A21 2.04601 0.00631 0.00684 0.01572 0.02255 2.06856 A22 2.09386 0.00264 0.00008 0.01368 0.01371 2.10757 A23 2.13470 0.00068 -0.00570 0.01527 0.00954 2.14423 A24 2.05458 -0.00332 0.00563 -0.02881 -0.02322 2.03136 D1 0.50141 0.00037 0.00314 0.06130 0.06446 0.56586 D2 -1.53365 -0.00019 -0.00525 0.07528 0.07018 -1.46347 D3 2.59932 0.00124 0.00264 0.08122 0.08386 2.68318 D4 -2.65983 0.00046 0.00591 0.06867 0.07449 -2.58534 D5 1.58830 -0.00009 -0.00247 0.08266 0.08022 1.66851 D6 -0.56192 0.00133 0.00542 0.08859 0.09390 -0.46803 D7 3.12679 0.00079 0.00209 0.02481 0.02699 -3.12941 D8 -0.00410 0.00016 0.00058 0.00818 0.00885 0.00475 D9 0.00507 0.00079 -0.00072 0.01789 0.01709 0.02215 D10 -3.12582 0.00016 -0.00223 0.00126 -0.00105 -3.12687 D11 -0.99204 -0.00017 -0.00779 -0.02186 -0.02971 -1.02175 D12 1.06388 -0.00007 -0.00236 -0.03480 -0.03714 1.02674 D13 -3.09180 -0.00065 -0.00704 -0.04039 -0.04750 -3.13930 D14 1.10772 0.00032 -0.00855 -0.00333 -0.01192 1.09580 D15 -3.11954 0.00042 -0.00312 -0.01627 -0.01935 -3.13890 D16 -0.99204 -0.00017 -0.00779 -0.02186 -0.02971 -1.02175 D17 -3.11954 0.00042 -0.00312 -0.01627 -0.01935 -3.13890 D18 -1.06362 0.00051 0.00232 -0.02921 -0.02679 -1.09041 D19 1.06388 -0.00007 -0.00236 -0.03480 -0.03714 1.02674 D20 2.59932 0.00124 0.00264 0.08122 0.08386 2.68318 D21 -0.56192 0.00133 0.00542 0.08859 0.09390 -0.46803 D22 0.50141 0.00037 0.00314 0.06130 0.06446 0.56586 D23 -2.65983 0.00046 0.00591 0.06867 0.07449 -2.58534 D24 -1.53365 -0.00019 -0.00525 0.07528 0.07018 -1.46347 D25 1.58830 -0.00009 -0.00247 0.08266 0.08022 1.66851 D26 -3.12582 0.00016 -0.00223 0.00126 -0.00105 -3.12687 D27 0.00507 0.00079 -0.00072 0.01789 0.01709 0.02215 D28 -0.00410 0.00016 0.00058 0.00818 0.00885 0.00475 D29 3.12679 0.00079 0.00209 0.02481 0.02699 -3.12941 Item Value Threshold Converged? Maximum Force 0.015396 0.000450 NO RMS Force 0.004755 0.000300 NO Maximum Displacement 0.271852 0.001800 NO RMS Displacement 0.077217 0.001200 NO Predicted change in Energy=-2.540865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140571 1.957784 0.213003 2 1 0 -0.551689 2.780648 0.172188 3 6 0 -0.512900 0.587148 0.129645 4 1 0 -1.395996 0.661943 -0.496023 5 1 0 -0.841232 0.313544 1.127475 6 6 0 0.403741 -0.515695 -0.442377 7 1 0 0.721263 -0.220280 -1.436772 8 1 0 1.294481 -0.610229 0.170787 9 6 0 1.419292 2.220883 0.335690 10 1 0 2.169385 1.456188 0.372267 11 1 0 1.767655 3.234297 0.398490 12 6 0 -0.250755 -1.885661 -0.528672 13 1 0 0.161692 -2.525367 -1.289367 14 6 0 -1.226799 -2.346884 0.215649 15 1 0 -1.603210 -3.341938 0.072504 16 1 0 -1.695499 -1.766382 0.985112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076101 0.000000 3 C 1.520729 2.194256 0.000000 4 H 2.131422 2.376609 1.084856 0.000000 5 H 2.122197 2.661393 1.085506 1.750682 0.000000 6 C 2.572331 3.486606 1.543925 2.151456 2.168417 7 H 2.793372 3.635207 2.151456 2.479135 3.049872 8 H 2.815668 3.860880 2.168417 3.049872 2.515925 9 C 1.311260 2.055441 2.538683 3.323836 3.061835 10 H 2.095961 3.032898 2.829974 3.754556 3.307536 11 H 2.076365 2.374103 3.504369 4.174427 3.983529 12 C 3.933864 4.728235 2.572331 2.793372 2.815668 13 H 4.728235 5.549671 3.486606 3.635207 3.860880 14 C 4.516622 5.171968 3.020860 3.096473 2.838656 15 H 5.581001 6.213027 4.077960 4.049349 3.880222 16 H 4.223354 4.758638 2.769381 2.860110 2.253028 6 7 8 9 10 6 C 0.000000 7 H 1.084856 0.000000 8 H 1.085506 1.750682 0.000000 9 C 3.020860 3.096473 2.838656 0.000000 10 H 2.769381 2.860110 2.253028 1.071790 0.000000 11 H 4.077960 4.049349 3.880222 1.073457 1.823114 12 C 1.520729 2.131422 2.122197 4.516622 4.223354 13 H 2.194256 2.376609 2.661393 5.171968 4.758638 14 C 2.538683 3.323836 3.061835 5.280218 5.101172 15 H 3.504369 4.174427 3.983529 6.336384 6.111003 16 H 2.829974 3.754556 3.307536 5.101172 5.069307 11 12 13 14 15 11 H 0.000000 12 C 5.581001 0.000000 13 H 6.213027 1.076101 0.000000 14 C 6.336384 1.311260 2.055441 0.000000 15 H 7.397018 2.076365 2.374103 1.073457 0.000000 16 H 6.111003 2.095961 3.032898 1.071790 1.823114 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416458 1.922338 0.161937 2 1 0 0.078061 2.773737 0.596178 3 6 0 0.416458 0.649992 0.160346 4 1 0 1.054049 0.652309 1.038061 5 1 0 1.061364 0.675260 -0.712456 6 6 0 -0.416458 -0.649992 0.160346 7 1 0 -1.054049 -0.652309 1.038061 8 1 0 -1.061364 -0.675260 -0.712456 9 6 0 -1.631008 2.076051 -0.307789 10 1 0 -2.191446 1.273591 -0.744484 11 1 0 -2.119643 3.030855 -0.264260 12 6 0 0.416458 -1.922338 0.161937 13 1 0 -0.078061 -2.773737 0.596178 14 6 0 1.631008 -2.076051 -0.307789 15 1 0 2.119643 -3.030855 -0.264260 16 1 0 2.191446 -1.273591 -0.744484 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0661456 1.6383101 1.5006813 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6145922246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.686642449 A.U. after 11 cycles Convg = 0.3465D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.008589578 -0.002026585 -0.002050085 2 1 -0.000431752 0.000361689 0.001316915 3 6 0.004378549 0.001416811 -0.000741612 4 1 -0.000087307 -0.000945906 0.001051539 5 1 -0.001270055 -0.000499188 -0.000285768 6 6 -0.004103091 -0.001597118 0.001530649 7 1 0.000823055 0.000464304 0.001055982 8 1 0.000904279 0.000738616 -0.000761983 9 6 0.005468977 0.001274760 -0.000613496 10 1 0.000993848 -0.000050677 0.000343991 11 1 0.001084684 -0.000350655 0.000250995 12 6 0.005862577 0.003811612 -0.005761298 13 1 0.001076111 -0.000783470 0.000528823 14 6 -0.004871647 -0.001665757 0.002324523 15 1 -0.000662583 0.000074358 0.000958098 16 1 -0.000576067 -0.000222792 0.000852727 ------------------------------------------------------------------- Cartesian Forces: Max 0.008589578 RMS 0.002451237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007533741 RMS 0.001480836 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.67D-03 DEPred=-2.54D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 3.15D-01 DXNew= 8.4853D-01 9.4496D-01 Trust test= 1.05D+00 RLast= 3.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00237 0.00244 0.01259 0.01267 Eigenvalues --- 0.02680 0.02681 0.02682 0.02715 0.03802 Eigenvalues --- 0.03832 0.05247 0.05275 0.09471 0.09524 Eigenvalues --- 0.12903 0.12924 0.15232 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16249 0.22000 0.22008 Eigenvalues --- 0.22835 0.26170 0.28519 0.28612 0.34828 Eigenvalues --- 0.36960 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.38149 Eigenvalues --- 0.53930 0.65386 RFO step: Lambda=-1.58002883D-03 EMin= 2.09263880D-03 Quartic linear search produced a step of 0.06515. Iteration 1 RMS(Cart)= 0.15093675 RMS(Int)= 0.00775949 Iteration 2 RMS(Cart)= 0.01168214 RMS(Int)= 0.00005362 Iteration 3 RMS(Cart)= 0.00005935 RMS(Int)= 0.00002197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002197 ClnCor: largest displacement from symmetrization is 6.22D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03354 0.00050 0.00042 0.00224 0.00266 2.03619 R2 2.87376 -0.00139 -0.00288 -0.00930 -0.01219 2.86158 R3 2.47792 0.00753 -0.00181 0.00869 0.00688 2.48480 R4 2.05008 -0.00060 0.00068 0.00023 0.00090 2.05098 R5 2.05131 0.00025 0.00108 0.00296 0.00404 2.05535 R6 2.91760 -0.00177 -0.00114 -0.00704 -0.00817 2.90942 R7 2.05008 -0.00060 0.00068 0.00023 0.00090 2.05098 R8 2.05131 0.00025 0.00108 0.00296 0.00404 2.05535 R9 2.87376 -0.00139 -0.00288 -0.00930 -0.01219 2.86158 R10 2.02539 0.00074 0.00065 0.00280 0.00345 2.02884 R11 2.02854 0.00004 0.00017 0.00053 0.00070 2.02924 R12 2.03354 0.00050 0.00042 0.00224 0.00266 2.03619 R13 2.47792 0.00753 -0.00181 0.00869 0.00688 2.48480 R14 2.02854 0.00004 0.00017 0.00053 0.00070 2.02924 R15 2.02539 0.00074 0.00065 0.00280 0.00345 2.02884 A1 1.99400 0.00087 -0.00189 -0.00225 -0.00419 1.98982 A2 2.06856 0.00085 0.00147 0.00419 0.00560 2.07416 A3 2.22058 -0.00172 0.00043 -0.00210 -0.00173 2.21885 A4 1.89575 0.00013 0.00110 0.00374 0.00483 1.90058 A5 1.88259 0.00080 0.00049 0.00833 0.00882 1.89140 A6 1.99215 -0.00002 -0.00184 0.00432 0.00246 1.99461 A7 1.87686 -0.00068 -0.00102 -0.01571 -0.01674 1.86012 A8 1.89532 0.00025 0.00130 0.00171 0.00298 1.89831 A9 1.91783 -0.00053 -0.00001 -0.00366 -0.00370 1.91412 A10 1.89532 0.00025 0.00130 0.00171 0.00298 1.89831 A11 1.91783 -0.00053 -0.00001 -0.00366 -0.00370 1.91412 A12 1.99215 -0.00002 -0.00184 0.00432 0.00246 1.99461 A13 1.87686 -0.00068 -0.00102 -0.01571 -0.01674 1.86012 A14 1.89575 0.00013 0.00110 0.00374 0.00483 1.90058 A15 1.88259 0.00080 0.00049 0.00833 0.00882 1.89140 A16 2.14423 0.00016 0.00062 0.00381 0.00442 2.14865 A17 2.10757 0.00109 0.00089 0.00815 0.00902 2.11660 A18 2.03136 -0.00125 -0.00151 -0.01189 -0.01342 2.01794 A19 1.99400 0.00087 -0.00189 -0.00225 -0.00419 1.98982 A20 2.22058 -0.00172 0.00043 -0.00210 -0.00173 2.21885 A21 2.06856 0.00085 0.00147 0.00419 0.00560 2.07416 A22 2.10757 0.00109 0.00089 0.00815 0.00902 2.11660 A23 2.14423 0.00016 0.00062 0.00381 0.00442 2.14865 A24 2.03136 -0.00125 -0.00151 -0.01189 -0.01342 2.01794 D1 0.56586 0.00047 0.00420 0.14274 0.14691 0.71277 D2 -1.46347 0.00078 0.00457 0.15483 0.15940 -1.30407 D3 2.68318 0.00088 0.00546 0.15053 0.15597 2.83915 D4 -2.58534 0.00021 0.00485 0.12243 0.12729 -2.45805 D5 1.66851 0.00052 0.00523 0.13453 0.13978 1.80829 D6 -0.46803 0.00061 0.00612 0.13022 0.13635 -0.33167 D7 -3.12941 -0.00036 0.00176 -0.01669 -0.01495 3.13882 D8 0.00475 0.00001 0.00058 -0.00457 -0.00401 0.00073 D9 0.02215 -0.00009 0.00111 0.00442 0.00556 0.02771 D10 -3.12687 0.00028 -0.00007 0.01654 0.01649 -3.11038 D11 -1.02175 0.00084 -0.00194 0.09935 0.09740 -0.92434 D12 1.02674 -0.00014 -0.00242 0.07934 0.07692 1.10366 D13 -3.13930 0.00050 -0.00309 0.09043 0.08733 -3.05197 D14 1.09580 0.00118 -0.00078 0.10826 0.10747 1.20328 D15 -3.13890 0.00020 -0.00126 0.08825 0.08699 -3.05190 D16 -1.02175 0.00084 -0.00194 0.09935 0.09740 -0.92434 D17 -3.13890 0.00020 -0.00126 0.08825 0.08699 -3.05190 D18 -1.09041 -0.00077 -0.00175 0.06825 0.06651 -1.02390 D19 1.02674 -0.00014 -0.00242 0.07934 0.07692 1.10366 D20 2.68318 0.00088 0.00546 0.15053 0.15597 2.83915 D21 -0.46803 0.00061 0.00612 0.13022 0.13635 -0.33167 D22 0.56586 0.00047 0.00420 0.14274 0.14691 0.71277 D23 -2.58534 0.00021 0.00485 0.12243 0.12729 -2.45805 D24 -1.46347 0.00078 0.00457 0.15483 0.15940 -1.30407 D25 1.66851 0.00052 0.00523 0.13453 0.13978 1.80829 D26 -3.12687 0.00028 -0.00007 0.01654 0.01649 -3.11038 D27 0.02215 -0.00009 0.00111 0.00442 0.00556 0.02771 D28 0.00475 0.00001 0.00058 -0.00457 -0.00401 0.00073 D29 -3.12941 -0.00036 0.00176 -0.01669 -0.01495 3.13882 Item Value Threshold Converged? Maximum Force 0.007534 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.549330 0.001800 NO RMS Displacement 0.151647 0.001200 NO Predicted change in Energy=-1.065071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130099 1.943253 0.254937 2 1 0 -0.587037 2.739292 0.369207 3 6 0 -0.485101 0.559997 0.220613 4 1 0 -1.393378 0.593904 -0.372543 5 1 0 -0.784468 0.292827 1.231536 6 6 0 0.439499 -0.530148 -0.351287 7 1 0 0.801865 -0.206715 -1.321870 8 1 0 1.314200 -0.639576 0.285809 9 6 0 1.408323 2.245224 0.192313 10 1 0 2.180443 1.507510 0.081574 11 1 0 1.744219 3.263329 0.253477 12 6 0 -0.215545 -1.887322 -0.499744 13 1 0 0.312486 -2.559578 -1.155699 14 6 0 -1.306678 -2.311758 0.098793 15 1 0 -1.674822 -3.308755 -0.054742 16 1 0 -1.884105 -1.701485 0.767225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077507 0.000000 3 C 1.514280 2.186732 0.000000 4 H 2.129661 2.408956 1.085334 0.000000 5 H 2.124638 2.601497 1.087643 1.741978 0.000000 6 C 2.565336 3.501732 1.539601 2.150205 2.163495 7 H 2.749537 3.669844 2.150205 2.522163 3.047274 8 H 2.841488 3.877939 2.163495 3.047274 2.483583 9 C 1.314901 2.063215 2.534925 3.300825 3.114510 10 H 2.103292 3.042856 2.832356 3.716597 3.404199 11 H 2.085183 2.392230 3.504133 4.166803 4.021784 12 C 3.919479 4.722144 2.565336 2.749537 2.841488 13 H 4.722144 5.586815 3.501732 3.669844 3.877939 14 C 4.493755 5.109219 2.989450 2.944919 2.887849 15 H 5.562124 6.159698 4.056908 3.925679 3.926656 16 H 4.195661 4.643416 2.714830 2.609348 2.324234 6 7 8 9 10 6 C 0.000000 7 H 1.085334 0.000000 8 H 1.087643 1.741978 0.000000 9 C 2.989450 2.944919 2.887849 0.000000 10 H 2.714830 2.609348 2.324234 1.073619 0.000000 11 H 4.056908 3.925679 3.926656 1.073827 1.817346 12 C 1.514280 2.129661 2.124638 4.493755 4.195661 13 H 2.186732 2.408956 2.601497 5.109219 4.643416 14 C 2.534925 3.300825 3.114510 5.305287 5.171762 15 H 3.504133 4.166803 4.021784 6.357161 6.170742 16 H 2.832356 3.716597 3.404199 5.171762 5.223823 11 12 13 14 15 11 H 0.000000 12 C 5.562124 0.000000 13 H 6.159698 1.077507 0.000000 14 C 6.357161 1.314901 2.063215 0.000000 15 H 7.414657 2.085183 2.392230 1.073827 0.000000 16 H 6.170742 2.103292 3.042856 1.073619 1.817346 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413904 1.915532 0.122684 2 1 0 0.143493 2.789720 0.416158 3 6 0 0.413904 0.649058 0.060849 4 1 0 1.092037 0.630698 0.908049 5 1 0 1.033783 0.687996 -0.832012 6 6 0 -0.413904 -0.649058 0.060849 7 1 0 -1.092037 -0.630698 0.908049 8 1 0 -1.033783 -0.687996 -0.832012 9 6 0 -1.689821 2.044755 -0.167662 10 1 0 -2.308827 1.221228 -0.469808 11 1 0 -2.178982 2.999387 -0.117618 12 6 0 0.413904 -1.915532 0.122684 13 1 0 -0.143493 -2.789720 0.416158 14 6 0 1.689821 -2.044755 -0.167662 15 1 0 2.178982 -2.999387 -0.117618 16 1 0 2.308827 -1.221228 -0.469808 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3340028 1.6614109 1.4918089 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9971929181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687885323 A.U. after 12 cycles Convg = 0.2997D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003677462 0.000685602 0.002234012 2 1 0.000936413 0.000102934 0.000427984 3 6 0.001463075 -0.001144236 -0.000865749 4 1 0.000437876 0.000209008 -0.000459094 5 1 0.000202038 0.000426367 -0.000378002 6 6 -0.001518680 0.001180634 0.000706470 7 1 -0.000648388 -0.000071212 -0.000143908 8 1 -0.000442825 -0.000268754 -0.000311723 9 6 0.003089112 0.000410493 -0.000824015 10 1 -0.000846344 -0.000057842 0.000016658 11 1 -0.000513350 -0.000050343 -0.000399802 12 6 0.004149352 -0.000994489 -0.000882303 13 1 -0.000501481 -0.000387630 0.000817860 14 6 -0.002993601 -0.000473012 0.001097602 15 1 0.000175861 0.000271254 -0.000566920 16 1 0.000688404 0.000161225 -0.000469071 ------------------------------------------------------------------- Cartesian Forces: Max 0.004149352 RMS 0.001234947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001808098 RMS 0.000653880 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.24D-03 DEPred=-1.07D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 5.69D-01 DXNew= 1.4270D+00 1.7075D+00 Trust test= 1.17D+00 RLast= 5.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00237 0.00313 0.01266 0.01441 Eigenvalues --- 0.02681 0.02681 0.02700 0.02796 0.03750 Eigenvalues --- 0.03800 0.05234 0.05643 0.09512 0.09654 Eigenvalues --- 0.12938 0.12961 0.15958 0.15996 0.16000 Eigenvalues --- 0.16000 0.16166 0.16667 0.21973 0.22001 Eigenvalues --- 0.22716 0.26267 0.28519 0.28583 0.35089 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37343 0.39794 Eigenvalues --- 0.53930 0.62368 RFO step: Lambda=-1.00482380D-03 EMin= 9.03108822D-04 Quartic linear search produced a step of 0.55484. Iteration 1 RMS(Cart)= 0.16568094 RMS(Int)= 0.01871460 Iteration 2 RMS(Cart)= 0.03506920 RMS(Int)= 0.00050739 Iteration 3 RMS(Cart)= 0.00080601 RMS(Int)= 0.00004835 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004835 ClnCor: largest displacement from symmetrization is 1.58D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03619 -0.00050 0.00147 -0.00039 0.00108 2.03728 R2 2.86158 0.00062 -0.00676 -0.00281 -0.00957 2.85200 R3 2.48480 0.00181 0.00382 -0.00191 0.00191 2.48671 R4 2.05098 -0.00011 0.00050 0.00210 0.00260 2.05359 R5 2.05535 -0.00051 0.00224 0.00137 0.00361 2.05896 R6 2.90942 -0.00034 -0.00453 -0.00249 -0.00702 2.90240 R7 2.05098 -0.00011 0.00050 0.00210 0.00260 2.05359 R8 2.05535 -0.00051 0.00224 0.00137 0.00361 2.05896 R9 2.86158 0.00062 -0.00676 -0.00281 -0.00957 2.85200 R10 2.02884 -0.00057 0.00192 -0.00096 0.00095 2.02980 R11 2.02924 -0.00023 0.00039 -0.00016 0.00023 2.02947 R12 2.03619 -0.00050 0.00147 -0.00039 0.00108 2.03728 R13 2.48480 0.00181 0.00382 -0.00191 0.00191 2.48671 R14 2.02924 -0.00023 0.00039 -0.00016 0.00023 2.02947 R15 2.02884 -0.00057 0.00192 -0.00096 0.00095 2.02980 A1 1.98982 0.00130 -0.00232 0.00061 -0.00181 1.98801 A2 2.07416 -0.00024 0.00311 -0.00306 -0.00006 2.07410 A3 2.21885 -0.00105 -0.00096 0.00328 0.00221 2.22106 A4 1.90058 -0.00060 0.00268 -0.00164 0.00090 1.90148 A5 1.89140 -0.00066 0.00489 -0.00855 -0.00362 1.88778 A6 1.99461 0.00154 0.00137 0.01364 0.01494 2.00955 A7 1.86012 0.00040 -0.00929 -0.00184 -0.01113 1.84898 A8 1.89831 -0.00015 0.00165 0.00317 0.00471 1.90302 A9 1.91412 -0.00061 -0.00206 -0.00577 -0.00782 1.90631 A10 1.89831 -0.00015 0.00165 0.00317 0.00471 1.90302 A11 1.91412 -0.00061 -0.00206 -0.00577 -0.00782 1.90631 A12 1.99461 0.00154 0.00137 0.01364 0.01494 2.00955 A13 1.86012 0.00040 -0.00929 -0.00184 -0.01113 1.84898 A14 1.90058 -0.00060 0.00268 -0.00164 0.00090 1.90148 A15 1.89140 -0.00066 0.00489 -0.00855 -0.00362 1.88778 A16 2.14865 -0.00055 0.00245 0.00008 0.00250 2.15115 A17 2.11660 -0.00016 0.00501 0.00103 0.00601 2.12260 A18 2.01794 0.00072 -0.00745 -0.00106 -0.00854 2.00940 A19 1.98982 0.00130 -0.00232 0.00061 -0.00181 1.98801 A20 2.21885 -0.00105 -0.00096 0.00328 0.00221 2.22106 A21 2.07416 -0.00024 0.00311 -0.00306 -0.00006 2.07410 A22 2.11660 -0.00016 0.00501 0.00103 0.00601 2.12260 A23 2.14865 -0.00055 0.00245 0.00008 0.00250 2.15115 A24 2.01794 0.00072 -0.00745 -0.00106 -0.00854 2.00940 D1 0.71277 0.00013 0.08151 0.12559 0.20708 0.91985 D2 -1.30407 0.00032 0.08844 0.13324 0.22168 -1.08239 D3 2.83915 0.00055 0.08654 0.13777 0.22431 3.06346 D4 -2.45805 0.00050 0.07063 0.15960 0.23021 -2.22783 D5 1.80829 0.00070 0.07756 0.16724 0.24481 2.05311 D6 -0.33167 0.00092 0.07565 0.17178 0.24745 -0.08423 D7 3.13882 0.00024 -0.00830 0.02090 0.01259 -3.13178 D8 0.00073 -0.00016 -0.00223 0.00211 -0.00013 0.00060 D9 0.02771 -0.00018 0.00308 -0.01463 -0.01153 0.01618 D10 -3.11038 -0.00058 0.00915 -0.03342 -0.02426 -3.13464 D11 -0.92434 -0.00014 0.05404 -0.03538 0.01864 -0.90570 D12 1.10366 -0.00007 0.04268 -0.03899 0.00366 1.10732 D13 -3.05197 -0.00030 0.04846 -0.04490 0.00348 -3.04849 D14 1.20328 0.00003 0.05963 -0.02587 0.03381 1.23709 D15 -3.05190 0.00010 0.04827 -0.02948 0.01883 -3.03307 D16 -0.92434 -0.00014 0.05404 -0.03538 0.01864 -0.90570 D17 -3.05190 0.00010 0.04827 -0.02948 0.01883 -3.03307 D18 -1.02390 0.00016 0.03690 -0.03309 0.00385 -1.02005 D19 1.10366 -0.00007 0.04268 -0.03899 0.00366 1.10732 D20 2.83915 0.00055 0.08654 0.13777 0.22431 3.06346 D21 -0.33167 0.00092 0.07565 0.17178 0.24745 -0.08423 D22 0.71277 0.00013 0.08151 0.12559 0.20708 0.91985 D23 -2.45805 0.00050 0.07063 0.15960 0.23021 -2.22783 D24 -1.30407 0.00032 0.08844 0.13324 0.22168 -1.08239 D25 1.80829 0.00070 0.07756 0.16724 0.24481 2.05311 D26 -3.11038 -0.00058 0.00915 -0.03342 -0.02426 -3.13464 D27 0.02771 -0.00018 0.00308 -0.01463 -0.01153 0.01618 D28 0.00073 -0.00016 -0.00223 0.00211 -0.00013 0.00060 D29 3.13882 0.00024 -0.00830 0.02090 0.01259 -3.13178 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.738826 0.001800 NO RMS Displacement 0.193545 0.001200 NO Predicted change in Energy=-1.161804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142453 1.925298 0.349901 2 1 0 -0.545502 2.686112 0.681768 3 6 0 -0.452109 0.538723 0.309501 4 1 0 -1.370631 0.565430 -0.270626 5 1 0 -0.745866 0.265510 1.322512 6 6 0 0.469108 -0.549850 -0.260858 7 1 0 0.848319 -0.223537 -1.225566 8 1 0 1.341427 -0.655348 0.383395 9 6 0 1.372068 2.274268 0.037031 10 1 0 2.112090 1.577061 -0.309396 11 1 0 1.702609 3.293796 0.105347 12 6 0 -0.166421 -1.909609 -0.418607 13 1 0 0.472674 -2.638441 -0.890430 14 6 0 -1.374241 -2.272845 -0.043305 15 1 0 -1.734081 -3.273196 -0.195547 16 1 0 -2.071897 -1.603371 0.424479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078080 0.000000 3 C 1.509215 2.181419 0.000000 4 H 2.126904 2.466817 1.086712 0.000000 5 H 2.118958 2.511975 1.089555 1.737346 0.000000 6 C 2.570231 3.519862 1.535885 2.151415 2.155931 7 H 2.756418 3.747896 2.151415 2.541284 3.045209 8 H 2.845768 3.849011 2.155931 3.045209 2.467127 9 C 1.315910 2.064552 2.532583 3.246102 3.189548 10 H 2.106042 3.045521 2.834837 3.626879 3.542769 11 H 2.089660 2.399071 3.503558 4.126760 4.080079 12 C 3.923331 4.740800 2.570231 2.756418 2.845768 13 H 4.740800 5.644410 3.519862 3.747896 3.849011 14 C 4.481002 5.079744 2.979885 2.847366 2.950179 15 H 5.553668 6.139687 4.053301 3.856524 3.975363 16 H 4.166583 4.560235 2.688028 2.382990 2.461206 6 7 8 9 10 6 C 0.000000 7 H 1.086712 0.000000 8 H 1.089555 1.737346 0.000000 9 C 2.979885 2.847366 2.950179 0.000000 10 H 2.688028 2.382990 2.461206 1.074124 0.000000 11 H 4.053301 3.856524 3.975363 1.073948 1.812972 12 C 1.509215 2.126904 2.118958 4.481002 4.166583 13 H 2.181419 2.466817 2.511975 5.079744 4.560235 14 C 2.532583 3.246102 3.189548 5.312711 5.200682 15 H 3.503558 4.126760 4.080079 6.362122 6.191202 16 H 2.834837 3.626879 3.542769 5.200682 5.306550 11 12 13 14 15 11 H 0.000000 12 C 5.553668 0.000000 13 H 6.139687 1.078080 0.000000 14 C 6.362122 1.315910 2.064552 0.000000 15 H 7.418002 2.089660 2.399071 1.073948 0.000000 16 H 6.191202 2.106042 3.045521 1.074124 1.812972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551790 1.882461 -0.034112 2 1 0 -1.499385 2.390959 -0.109937 3 6 0 -0.667869 0.379061 0.029465 4 1 0 -1.270133 0.035955 -0.807493 5 1 0 -1.227778 0.119327 0.927335 6 6 0 0.667869 -0.379061 0.029465 7 1 0 1.270133 -0.035955 -0.807493 8 1 0 1.227778 -0.119327 0.927335 9 6 0 0.551790 2.598414 -0.000288 10 1 0 1.532731 2.165780 0.065461 11 1 0 0.528556 3.671147 -0.045757 12 6 0 0.551790 -1.882461 -0.034112 13 1 0 1.499385 -2.390959 -0.109937 14 6 0 -0.551790 -2.598414 -0.000288 15 1 0 -0.528556 -3.671147 -0.045757 16 1 0 -1.532731 -2.165780 0.065461 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3786483 1.6734120 1.4857420 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1558298389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.688719013 A.U. after 12 cycles Convg = 0.5734D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000620169 0.002364026 0.000406136 2 1 0.001093298 -0.000345060 0.000162155 3 6 -0.002868449 -0.004493350 0.001982918 4 1 0.000875244 0.001449708 -0.001073333 5 1 0.000687502 0.000109542 -0.001117198 6 6 0.004062764 0.003711581 0.001438149 7 1 -0.001528836 -0.001021884 -0.000798853 8 1 -0.001224035 0.000241659 -0.000419679 9 6 0.002844689 0.000209798 -0.001772169 10 1 -0.001375841 -0.000483387 0.000928177 11 1 -0.001388762 0.000084822 0.000493753 12 6 0.000411682 -0.002227556 -0.001003340 13 1 -0.000723000 0.000102672 0.000898550 14 6 -0.003336498 0.000112128 0.000363402 15 1 0.001382545 -0.000080752 -0.000511563 16 1 0.001707866 0.000266051 0.000022895 ------------------------------------------------------------------- Cartesian Forces: Max 0.004493350 RMS 0.001607614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001905256 RMS 0.000726637 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 4 5 DE= -8.34D-04 DEPred=-1.16D-03 R= 7.18D-01 SS= 1.41D+00 RLast= 7.99D-01 DXNew= 2.4000D+00 2.3977D+00 Trust test= 7.18D-01 RLast= 7.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00152 0.00237 0.00398 0.01265 0.01441 Eigenvalues --- 0.02676 0.02681 0.02682 0.02870 0.03642 Eigenvalues --- 0.03784 0.05207 0.05699 0.09665 0.09779 Eigenvalues --- 0.13050 0.13063 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.16115 0.16459 0.21906 0.21966 Eigenvalues --- 0.22000 0.26690 0.28519 0.28605 0.35227 Eigenvalues --- 0.37101 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37338 0.39274 Eigenvalues --- 0.53930 0.61896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.84155229D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97991 0.02009 Iteration 1 RMS(Cart)= 0.05600870 RMS(Int)= 0.00143995 Iteration 2 RMS(Cart)= 0.00179947 RMS(Int)= 0.00002256 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00002252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002252 ClnCor: largest displacement from symmetrization is 4.08D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03728 -0.00089 -0.00002 -0.00144 -0.00146 2.03581 R2 2.85200 0.00191 0.00019 0.00353 0.00372 2.85573 R3 2.48671 0.00011 -0.00004 0.00048 0.00044 2.48715 R4 2.05359 -0.00013 -0.00005 0.00073 0.00068 2.05427 R5 2.05896 -0.00125 -0.00007 -0.00162 -0.00170 2.05727 R6 2.90240 -0.00033 0.00014 -0.00256 -0.00242 2.89998 R7 2.05359 -0.00013 -0.00005 0.00073 0.00068 2.05427 R8 2.05896 -0.00125 -0.00007 -0.00162 -0.00170 2.05727 R9 2.85200 0.00191 0.00019 0.00353 0.00372 2.85573 R10 2.02980 -0.00093 -0.00002 -0.00193 -0.00195 2.02785 R11 2.02947 -0.00032 0.00000 -0.00050 -0.00051 2.02896 R12 2.03728 -0.00089 -0.00002 -0.00144 -0.00146 2.03581 R13 2.48671 0.00011 -0.00004 0.00048 0.00044 2.48715 R14 2.02947 -0.00032 0.00000 -0.00050 -0.00051 2.02896 R15 2.02980 -0.00093 -0.00002 -0.00193 -0.00195 2.02785 A1 1.98801 0.00088 0.00004 0.00056 0.00056 1.98857 A2 2.07410 -0.00020 0.00000 -0.00296 -0.00300 2.07111 A3 2.22106 -0.00068 -0.00004 0.00232 0.00223 2.22330 A4 1.90148 -0.00055 -0.00002 -0.00897 -0.00899 1.89250 A5 1.88778 0.00028 0.00007 0.00109 0.00116 1.88894 A6 2.00955 -0.00073 -0.00030 0.00244 0.00214 2.01170 A7 1.84898 0.00048 0.00022 0.00377 0.00399 1.85297 A8 1.90302 0.00065 -0.00009 0.00224 0.00215 1.90516 A9 1.90631 -0.00004 0.00016 -0.00043 -0.00028 1.90603 A10 1.90302 0.00065 -0.00009 0.00224 0.00215 1.90516 A11 1.90631 -0.00004 0.00016 -0.00043 -0.00028 1.90603 A12 2.00955 -0.00073 -0.00030 0.00244 0.00214 2.01170 A13 1.84898 0.00048 0.00022 0.00377 0.00399 1.85297 A14 1.90148 -0.00055 -0.00002 -0.00897 -0.00899 1.89250 A15 1.88778 0.00028 0.00007 0.00109 0.00116 1.88894 A16 2.15115 -0.00084 -0.00005 -0.00176 -0.00188 2.14928 A17 2.12260 -0.00104 -0.00012 -0.00359 -0.00378 2.11883 A18 2.00940 0.00188 0.00017 0.00551 0.00562 2.01502 A19 1.98801 0.00088 0.00004 0.00056 0.00056 1.98857 A20 2.22106 -0.00068 -0.00004 0.00232 0.00223 2.22330 A21 2.07410 -0.00020 0.00000 -0.00296 -0.00300 2.07111 A22 2.12260 -0.00104 -0.00012 -0.00359 -0.00378 2.11883 A23 2.15115 -0.00084 -0.00005 -0.00176 -0.00188 2.14928 A24 2.00940 0.00188 0.00017 0.00551 0.00562 2.01502 D1 0.91985 0.00031 -0.00416 0.08833 0.08418 1.00403 D2 -1.08239 -0.00012 -0.00445 0.08798 0.08353 -0.99886 D3 3.06346 0.00022 -0.00451 0.08602 0.08152 -3.13820 D4 -2.22783 0.00020 -0.00463 0.07200 0.06737 -2.16046 D5 2.05311 -0.00023 -0.00492 0.07165 0.06672 2.11983 D6 -0.08423 0.00011 -0.00497 0.06969 0.06472 -0.01951 D7 -3.13178 -0.00053 -0.00025 -0.02763 -0.02788 3.12353 D8 0.00060 -0.00001 0.00000 -0.00570 -0.00569 -0.00510 D9 0.01618 -0.00041 0.00023 -0.01060 -0.01038 0.00579 D10 -3.13464 0.00010 0.00049 0.01133 0.01180 -3.12283 D11 -0.90570 -0.00073 -0.00037 -0.09414 -0.09451 -1.00021 D12 1.10732 0.00018 -0.00007 -0.08864 -0.08872 1.01861 D13 -3.04849 -0.00001 -0.00007 -0.08584 -0.08590 -3.13439 D14 1.23709 -0.00146 -0.00068 -0.10244 -0.10312 1.13397 D15 -3.03307 -0.00055 -0.00038 -0.09695 -0.09733 -3.13040 D16 -0.90570 -0.00073 -0.00037 -0.09414 -0.09451 -1.00021 D17 -3.03307 -0.00055 -0.00038 -0.09695 -0.09733 -3.13040 D18 -1.02005 0.00036 -0.00008 -0.09145 -0.09153 -1.11158 D19 1.10732 0.00018 -0.00007 -0.08864 -0.08872 1.01861 D20 3.06346 0.00022 -0.00451 0.08602 0.08152 -3.13820 D21 -0.08423 0.00011 -0.00497 0.06969 0.06472 -0.01951 D22 0.91985 0.00031 -0.00416 0.08833 0.08418 1.00403 D23 -2.22783 0.00020 -0.00463 0.07200 0.06737 -2.16046 D24 -1.08239 -0.00012 -0.00445 0.08798 0.08353 -0.99886 D25 2.05311 -0.00023 -0.00492 0.07165 0.06672 2.11983 D26 -3.13464 0.00010 0.00049 0.01133 0.01180 -3.12283 D27 0.01618 -0.00041 0.00023 -0.01060 -0.01038 0.00579 D28 0.00060 -0.00001 0.00000 -0.00570 -0.00569 -0.00510 D29 -3.13178 -0.00053 -0.00025 -0.02763 -0.02788 3.12353 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.182370 0.001800 NO RMS Displacement 0.056030 0.001200 NO Predicted change in Energy=-2.617258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152563 1.923536 0.372764 2 1 0 -0.509453 2.670452 0.778275 3 6 0 -0.461854 0.546161 0.277838 4 1 0 -1.358946 0.611304 -0.332659 5 1 0 -0.792675 0.251576 1.272299 6 6 0 0.456990 -0.542977 -0.291822 7 1 0 0.795936 -0.242772 -1.280111 8 1 0 1.350550 -0.616747 0.325661 9 6 0 1.376932 2.276818 0.043607 10 1 0 2.100086 1.588998 -0.350703 11 1 0 1.720119 3.286632 0.167238 12 6 0 -0.160597 -1.918277 -0.395826 13 1 0 0.503629 -2.666639 -0.795009 14 6 0 -1.374531 -2.278390 -0.036779 15 1 0 -1.710177 -3.293140 -0.138809 16 1 0 -2.088571 -1.596535 0.383636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077306 0.000000 3 C 1.511185 2.182960 0.000000 4 H 2.122318 2.489156 1.087071 0.000000 5 H 2.120869 2.485001 1.088658 1.739528 0.000000 6 C 2.572554 3.522107 1.534603 2.152128 2.153938 7 H 2.799787 3.798402 2.152128 2.504121 3.046779 8 H 2.808991 3.803965 2.153938 3.046779 2.498704 9 C 1.316143 2.062312 2.535976 3.224987 3.212239 10 H 2.104320 3.042010 2.836566 3.594594 3.576436 11 H 2.087463 2.392496 3.504771 4.109491 4.092292 12 C 3.930436 4.749383 2.572554 2.799787 2.808991 13 H 4.749383 5.655625 3.522107 3.798402 3.803965 14 C 4.489535 5.089568 2.984971 2.904844 2.907400 15 H 5.562842 6.152008 4.058588 3.924999 3.924035 16 H 4.172972 4.566895 2.692312 2.433102 2.425816 6 7 8 9 10 6 C 0.000000 7 H 1.087071 0.000000 8 H 1.088658 1.739528 0.000000 9 C 2.984971 2.904844 2.907400 0.000000 10 H 2.692312 2.433102 2.425816 1.073093 0.000000 11 H 4.058588 3.924999 3.924035 1.073678 1.815103 12 C 1.511185 2.122318 2.120869 4.489535 4.172972 13 H 2.182960 2.489156 2.485001 5.089568 4.566895 14 C 2.535976 3.224987 3.212239 5.322305 5.208474 15 H 3.504771 4.109491 4.092292 6.370867 6.196633 16 H 2.836566 3.594594 3.576436 5.208474 5.313353 11 12 13 14 15 11 H 0.000000 12 C 5.562842 0.000000 13 H 6.152008 1.077306 0.000000 14 C 6.370867 1.316143 2.062312 0.000000 15 H 7.426573 2.087463 2.392496 1.073678 0.000000 16 H 6.196633 2.104320 3.042010 1.073093 1.815103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407627 1.922478 0.008926 2 1 0 0.185630 2.821713 0.005498 3 6 0 0.407627 0.650071 0.004008 4 1 0 1.064404 0.659318 0.870195 5 1 0 1.057443 0.665353 -0.869309 6 6 0 -0.407627 -0.650071 0.004008 7 1 0 -1.064404 -0.659318 0.870195 8 1 0 -1.057443 -0.665353 -0.869309 9 6 0 -1.719162 2.031309 -0.007268 10 1 0 -2.378038 1.184426 -0.021411 11 1 0 -2.200755 2.990848 -0.018970 12 6 0 0.407627 -1.922478 0.008926 13 1 0 -0.185630 -2.821713 0.005498 14 6 0 1.719162 -2.031309 -0.007268 15 1 0 2.200755 -2.990848 -0.018970 16 1 0 2.378038 -1.184426 -0.021411 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4109847 1.6676663 1.4810730 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0220860773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.688956085 A.U. after 12 cycles Convg = 0.5616D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000670720 0.000989715 0.001977697 2 1 -0.000022506 0.000032763 -0.000908175 3 6 -0.003103905 -0.002658363 0.000726778 4 1 0.000317836 0.000280814 -0.000468339 5 1 0.000844246 0.000331749 -0.000721070 6 6 0.003252970 0.002560788 -0.000299785 7 1 -0.000568525 -0.000116720 -0.000249748 8 1 -0.001142864 -0.000136281 -0.000134310 9 6 0.001894711 -0.000324616 -0.000065780 10 1 -0.000891329 -0.000437544 -0.000351904 11 1 -0.000960190 0.000178637 -0.000119868 12 6 0.000510129 -0.001762669 0.001404796 13 1 -0.000526694 0.000326730 -0.000664984 14 6 -0.001496361 0.000063866 0.001206838 15 1 0.000665289 0.000014397 -0.000724864 16 1 0.000556472 0.000656733 -0.000607280 ------------------------------------------------------------------- Cartesian Forces: Max 0.003252970 RMS 0.001134974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001835892 RMS 0.000622999 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 5 6 DE= -2.37D-04 DEPred=-2.62D-04 R= 9.06D-01 SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0325D+00 1.1589D+00 Trust test= 9.06D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00237 0.00396 0.01264 0.01627 Eigenvalues --- 0.02646 0.02681 0.02682 0.03440 0.03639 Eigenvalues --- 0.03808 0.05125 0.05202 0.09684 0.09754 Eigenvalues --- 0.12998 0.13070 0.14089 0.15998 0.16000 Eigenvalues --- 0.16000 0.16040 0.16176 0.21901 0.21978 Eigenvalues --- 0.22001 0.25325 0.28331 0.28519 0.35098 Eigenvalues --- 0.36913 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37279 0.37337 0.40340 Eigenvalues --- 0.53930 0.61896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.15801829D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90897 0.03621 0.05482 Iteration 1 RMS(Cart)= 0.01005941 RMS(Int)= 0.00009657 Iteration 2 RMS(Cart)= 0.00014553 RMS(Int)= 0.00003557 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003557 ClnCor: largest displacement from symmetrization is 2.69D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03581 -0.00031 0.00007 -0.00170 -0.00162 2.03419 R2 2.85573 0.00071 0.00019 0.00617 0.00636 2.86208 R3 2.48715 0.00002 -0.00014 0.00171 0.00157 2.48872 R4 2.05427 0.00002 -0.00020 -0.00014 -0.00034 2.05392 R5 2.05727 -0.00100 -0.00004 -0.00404 -0.00408 2.05318 R6 2.89998 -0.00037 0.00061 -0.00150 -0.00090 2.89908 R7 2.05427 0.00002 -0.00020 -0.00014 -0.00034 2.05392 R8 2.05727 -0.00100 -0.00004 -0.00404 -0.00408 2.05318 R9 2.85573 0.00071 0.00019 0.00617 0.00636 2.86208 R10 2.02785 -0.00019 0.00012 -0.00182 -0.00169 2.02616 R11 2.02896 -0.00015 0.00003 -0.00072 -0.00068 2.02828 R12 2.03581 -0.00031 0.00007 -0.00170 -0.00162 2.03419 R13 2.48715 0.00002 -0.00014 0.00171 0.00157 2.48872 R14 2.02896 -0.00015 0.00003 -0.00072 -0.00068 2.02828 R15 2.02785 -0.00019 0.00012 -0.00182 -0.00169 2.02616 A1 1.98857 0.00073 0.00005 0.00435 0.00429 1.99286 A2 2.07111 0.00055 0.00028 -0.00015 0.00002 2.07113 A3 2.22330 -0.00127 -0.00032 -0.00368 -0.00411 2.21919 A4 1.89250 0.00045 0.00077 -0.00548 -0.00472 1.88777 A5 1.88894 0.00049 0.00009 0.00180 0.00190 1.89084 A6 2.01170 -0.00184 -0.00101 -0.00675 -0.00778 2.00392 A7 1.85297 0.00012 0.00025 0.00858 0.00882 1.86180 A8 1.90516 0.00048 -0.00045 0.00104 0.00054 1.90571 A9 1.90603 0.00043 0.00045 0.00207 0.00252 1.90856 A10 1.90516 0.00048 -0.00045 0.00104 0.00054 1.90571 A11 1.90603 0.00043 0.00045 0.00207 0.00252 1.90856 A12 2.01170 -0.00184 -0.00101 -0.00675 -0.00778 2.00392 A13 1.85297 0.00012 0.00025 0.00858 0.00882 1.86180 A14 1.89250 0.00045 0.00077 -0.00548 -0.00472 1.88777 A15 1.88894 0.00049 0.00009 0.00180 0.00190 1.89084 A16 2.14928 -0.00063 0.00003 -0.00445 -0.00445 2.14483 A17 2.11883 -0.00055 0.00001 -0.00554 -0.00555 2.11328 A18 2.01502 0.00119 -0.00004 0.01013 0.01006 2.02507 A19 1.98857 0.00073 0.00005 0.00435 0.00429 1.99286 A20 2.22330 -0.00127 -0.00032 -0.00368 -0.00411 2.21919 A21 2.07111 0.00055 0.00028 -0.00015 0.00002 2.07113 A22 2.11883 -0.00055 0.00001 -0.00554 -0.00555 2.11328 A23 2.14928 -0.00063 0.00003 -0.00445 -0.00445 2.14483 A24 2.01502 0.00119 -0.00004 0.01013 0.01006 2.02507 D1 1.00403 0.00002 -0.01902 0.01077 -0.00827 0.99576 D2 -0.99886 -0.00061 -0.01976 0.00260 -0.01716 -1.01602 D3 -3.13820 -0.00029 -0.01972 0.00318 -0.01653 3.12845 D4 -2.16046 0.00061 -0.01875 0.03875 0.01999 -2.14048 D5 2.11983 -0.00002 -0.01950 0.03058 0.01109 2.13093 D6 -0.01951 0.00031 -0.01946 0.03116 0.01173 -0.00778 D7 3.12353 0.00074 0.00185 0.01774 0.01957 -3.14009 D8 -0.00510 -0.00007 0.00053 0.00447 0.00498 -0.00011 D9 0.00579 0.00012 0.00158 -0.01145 -0.00986 -0.00407 D10 -3.12283 -0.00069 0.00026 -0.02471 -0.02444 3.13591 D11 -1.00021 -0.00034 0.00758 -0.02356 -0.01599 -1.01620 D12 1.01861 0.00032 0.00788 -0.01159 -0.00371 1.01489 D13 -3.13439 0.00000 0.00763 -0.01240 -0.00477 -3.13916 D14 1.13397 -0.00068 0.00753 -0.03473 -0.02720 1.10677 D15 -3.13040 -0.00002 0.00783 -0.02276 -0.01493 3.13786 D16 -1.00021 -0.00034 0.00758 -0.02356 -0.01599 -1.01620 D17 -3.13040 -0.00002 0.00783 -0.02276 -0.01493 3.13786 D18 -1.11158 0.00064 0.00812 -0.01079 -0.00266 -1.11424 D19 1.01861 0.00032 0.00788 -0.01159 -0.00371 1.01489 D20 -3.13820 -0.00029 -0.01972 0.00318 -0.01653 3.12845 D21 -0.01951 0.00031 -0.01946 0.03116 0.01173 -0.00778 D22 1.00403 0.00002 -0.01902 0.01077 -0.00827 0.99576 D23 -2.16046 0.00061 -0.01875 0.03875 0.01999 -2.14048 D24 -0.99886 -0.00061 -0.01976 0.00260 -0.01716 -1.01602 D25 2.11983 -0.00002 -0.01950 0.03058 0.01109 2.13093 D26 -3.12283 -0.00069 0.00026 -0.02471 -0.02444 3.13591 D27 0.00579 0.00012 0.00158 -0.01145 -0.00986 -0.00407 D28 -0.00510 -0.00007 0.00053 0.00447 0.00498 -0.00011 D29 3.12353 0.00074 0.00185 0.01774 0.01957 -3.14009 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.031249 0.001800 NO RMS Displacement 0.010132 0.001200 NO Predicted change in Energy=-1.253049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152807 1.920133 0.383602 2 1 0 -0.510727 2.672866 0.773290 3 6 0 -0.463760 0.540261 0.285337 4 1 0 -1.354117 0.610364 -0.334082 5 1 0 -0.795947 0.242952 1.276162 6 6 0 0.463761 -0.540262 -0.285383 7 1 0 0.791390 -0.242018 -1.277875 8 1 0 1.356612 -0.609949 0.329789 9 6 0 1.375997 2.270709 0.044011 10 1 0 2.091655 1.577397 -0.351918 11 1 0 1.711627 3.284602 0.150701 12 6 0 -0.153883 -1.919429 -0.386733 13 1 0 0.501345 -2.666725 -0.800212 14 6 0 -1.372719 -2.272855 -0.034673 15 1 0 -1.713006 -3.283700 -0.154702 16 1 0 -2.081036 -1.584347 0.382284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076448 0.000000 3 C 1.514549 2.188220 0.000000 4 H 2.121647 2.488271 1.086890 0.000000 5 H 2.123614 2.497742 1.086497 1.743397 0.000000 6 C 2.568614 3.520598 1.534128 2.151974 2.153768 7 H 2.800570 3.794645 2.151974 2.494093 3.045971 8 H 2.802384 3.802699 2.153768 3.045971 2.501314 9 C 1.316973 2.062354 2.537202 3.217642 3.216728 10 H 2.101806 3.039496 2.830528 3.578940 3.573463 11 H 2.084691 2.387613 3.504546 4.096993 4.099540 12 C 3.928067 4.749965 2.568614 2.800570 2.802384 13 H 4.749965 5.657865 3.520598 3.794645 3.802699 14 C 4.481443 5.084878 2.973590 2.898783 2.894864 15 H 5.554359 6.147139 4.046842 3.914679 3.914797 16 H 4.155892 4.554407 2.671880 2.420403 2.406137 6 7 8 9 10 6 C 0.000000 7 H 1.086890 0.000000 8 H 1.086497 1.743397 0.000000 9 C 2.973590 2.898783 2.894864 0.000000 10 H 2.671880 2.420403 2.406137 1.072198 0.000000 11 H 4.046842 3.914679 3.914797 1.073317 1.819780 12 C 1.514549 2.121647 2.123614 4.481443 4.155892 13 H 2.188220 2.488271 2.497742 5.084878 4.554407 14 C 2.537202 3.217642 3.216728 5.310895 5.189120 15 H 3.504546 4.096993 4.099540 6.358686 6.176131 16 H 2.830528 3.578940 3.573463 5.189120 5.286495 11 12 13 14 15 11 H 0.000000 12 C 5.554359 0.000000 13 H 6.147139 1.076448 0.000000 14 C 6.358686 1.316973 2.062354 0.000000 15 H 7.413769 2.084691 2.387613 1.073317 0.000000 16 H 6.176131 2.101806 3.039496 1.072198 1.819780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410525 1.920650 0.002412 2 1 0 0.175539 2.823481 0.015302 3 6 0 0.410525 0.647963 0.000741 4 1 0 1.057448 0.661005 0.874040 5 1 0 1.061074 0.662017 -0.869353 6 6 0 -0.410525 -0.647963 0.000741 7 1 0 -1.057448 -0.661005 0.874040 8 1 0 -1.061074 -0.662017 -0.869353 9 6 0 -1.723733 2.019938 -0.004343 10 1 0 -2.372130 1.166087 -0.015736 11 1 0 -2.207018 2.978265 0.002883 12 6 0 0.410525 -1.920650 0.002412 13 1 0 -0.175539 -2.823481 0.015302 14 6 0 1.723733 -2.019938 -0.004343 15 1 0 2.207018 -2.978265 0.002883 16 1 0 2.372130 -1.166087 -0.015736 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3697085 1.6744858 1.4858345 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1367998339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.689062203 A.U. after 10 cycles Convg = 0.3828D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000652920 0.000050581 -0.000545996 2 1 -0.000268383 -0.000006353 0.000249021 3 6 -0.000225120 0.000568601 -0.000041015 4 1 0.000008445 -0.000136315 0.000090872 5 1 0.000047989 -0.000075129 0.000167135 6 6 0.000076723 -0.000471464 -0.000384062 7 1 0.000065873 0.000087669 0.000122008 8 1 0.000071575 -0.000003135 0.000175353 9 6 -0.000837559 -0.000261273 0.000183421 10 1 0.000209847 -0.000092938 -0.000113709 11 1 0.000167772 -0.000012389 0.000103432 12 6 -0.000848937 0.000077727 -0.000015485 13 1 0.000361616 -0.000054675 0.000018042 14 6 0.000808259 0.000280453 -0.000267351 15 1 -0.000069749 -0.000051774 0.000177352 16 1 -0.000221272 0.000100417 0.000080982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848937 RMS 0.000303283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000569423 RMS 0.000176329 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.06D-04 DEPred=-1.25D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 8.60D-02 DXNew= 4.0325D+00 2.5806D-01 Trust test= 8.47D-01 RLast= 8.60D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00237 0.00423 0.01261 0.01717 Eigenvalues --- 0.02681 0.02681 0.02712 0.03621 0.03702 Eigenvalues --- 0.03892 0.04968 0.05215 0.09605 0.09750 Eigenvalues --- 0.12959 0.13014 0.14361 0.16000 0.16000 Eigenvalues --- 0.16000 0.16041 0.16227 0.21888 0.21988 Eigenvalues --- 0.22000 0.24819 0.28519 0.28545 0.34811 Eigenvalues --- 0.36985 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37266 0.37382 0.40362 Eigenvalues --- 0.53930 0.62189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.66747862D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87674 0.13400 0.01521 -0.02595 Iteration 1 RMS(Cart)= 0.00939794 RMS(Int)= 0.00005172 Iteration 2 RMS(Cart)= 0.00005938 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 ClnCor: largest displacement from symmetrization is 1.74D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03419 0.00025 0.00021 0.00035 0.00056 2.03475 R2 2.86208 -0.00033 -0.00099 0.00012 -0.00087 2.86121 R3 2.48872 -0.00057 -0.00014 -0.00101 -0.00115 2.48757 R4 2.05392 -0.00007 0.00012 -0.00014 -0.00002 2.05391 R5 2.05318 0.00016 0.00058 -0.00027 0.00031 2.05349 R6 2.89908 0.00021 -0.00010 0.00068 0.00058 2.89966 R7 2.05392 -0.00007 0.00012 -0.00014 -0.00002 2.05391 R8 2.05318 0.00016 0.00058 -0.00027 0.00031 2.05349 R9 2.86208 -0.00033 -0.00099 0.00012 -0.00087 2.86121 R10 2.02616 0.00024 0.00021 0.00026 0.00047 2.02664 R11 2.02828 0.00005 0.00008 0.00003 0.00011 2.02839 R12 2.03419 0.00025 0.00021 0.00035 0.00056 2.03475 R13 2.48872 -0.00057 -0.00014 -0.00101 -0.00115 2.48757 R14 2.02828 0.00005 0.00008 0.00003 0.00011 2.02839 R15 2.02616 0.00024 0.00021 0.00026 0.00047 2.02664 A1 1.99286 -0.00010 -0.00057 -0.00034 -0.00090 1.99195 A2 2.07113 0.00035 -0.00004 0.00150 0.00146 2.07259 A3 2.21919 -0.00024 0.00059 -0.00114 -0.00055 2.21864 A4 1.88777 0.00017 0.00051 0.00113 0.00164 1.88941 A5 1.89084 0.00006 -0.00032 -0.00053 -0.00085 1.88999 A6 2.00392 -0.00023 0.00137 -0.00199 -0.00062 2.00330 A7 1.86180 -0.00002 -0.00133 0.00181 0.00047 1.86227 A8 1.90571 0.00006 0.00008 0.00080 0.00088 1.90659 A9 1.90856 -0.00003 -0.00052 -0.00092 -0.00144 1.90712 A10 1.90571 0.00006 0.00008 0.00080 0.00088 1.90659 A11 1.90856 -0.00003 -0.00052 -0.00092 -0.00144 1.90712 A12 2.00392 -0.00023 0.00137 -0.00199 -0.00062 2.00330 A13 1.86180 -0.00002 -0.00133 0.00181 0.00047 1.86227 A14 1.88777 0.00017 0.00051 0.00113 0.00164 1.88941 A15 1.89084 0.00006 -0.00032 -0.00053 -0.00085 1.88999 A16 2.14483 0.00003 0.00059 -0.00043 0.00017 2.14500 A17 2.11328 0.00010 0.00080 -0.00040 0.00040 2.11368 A18 2.02507 -0.00013 -0.00140 0.00083 -0.00057 2.02451 A19 1.99286 -0.00010 -0.00057 -0.00034 -0.00090 1.99195 A20 2.21919 -0.00024 0.00059 -0.00114 -0.00055 2.21864 A21 2.07113 0.00035 -0.00004 0.00150 0.00146 2.07259 A22 2.11328 0.00010 0.00080 -0.00040 0.00040 2.11368 A23 2.14483 0.00003 0.00059 -0.00043 0.00017 2.14500 A24 2.02507 -0.00013 -0.00140 0.00083 -0.00057 2.02451 D1 0.99576 0.00011 0.00730 0.00646 0.01376 1.00952 D2 -1.01602 0.00001 0.00877 0.00402 0.01279 -1.00324 D3 3.12845 0.00016 0.00874 0.00699 0.01572 -3.13902 D4 -2.14048 -0.00003 0.00424 0.00301 0.00725 -2.13323 D5 2.13093 -0.00012 0.00570 0.00057 0.00628 2.13720 D6 -0.00778 0.00003 0.00567 0.00354 0.00921 0.00143 D7 -3.14009 -0.00005 -0.00238 -0.00001 -0.00239 3.14071 D8 -0.00011 0.00006 -0.00068 0.00061 -0.00007 -0.00018 D9 -0.00407 0.00009 0.00080 0.00357 0.00438 0.00031 D10 3.13591 0.00020 0.00251 0.00419 0.00670 -3.14057 D11 -1.01620 -0.00002 0.00144 0.00055 0.00199 -1.01421 D12 1.01489 -0.00003 -0.00040 0.00265 0.00225 1.01714 D13 -3.13916 -0.00013 -0.00024 -0.00014 -0.00039 -3.13955 D14 1.10677 0.00010 0.00312 0.00124 0.00436 1.11113 D15 3.13786 0.00009 0.00128 0.00334 0.00462 -3.14071 D16 -1.01620 -0.00002 0.00144 0.00055 0.00199 -1.01421 D17 3.13786 0.00009 0.00128 0.00334 0.00462 -3.14071 D18 -1.11424 0.00008 -0.00056 0.00544 0.00488 -1.10935 D19 1.01489 -0.00003 -0.00040 0.00265 0.00225 1.01714 D20 3.12845 0.00016 0.00874 0.00699 0.01572 -3.13902 D21 -0.00778 0.00003 0.00567 0.00354 0.00921 0.00143 D22 0.99576 0.00011 0.00730 0.00646 0.01376 1.00952 D23 -2.14048 -0.00003 0.00424 0.00301 0.00725 -2.13323 D24 -1.01602 0.00001 0.00877 0.00402 0.01279 -1.00324 D25 2.13093 -0.00012 0.00570 0.00057 0.00628 2.13720 D26 3.13591 0.00020 0.00251 0.00419 0.00670 -3.14057 D27 -0.00407 0.00009 0.00080 0.00357 0.00438 0.00031 D28 -0.00011 0.00006 -0.00068 0.00061 -0.00007 -0.00018 D29 -3.14009 -0.00005 -0.00238 -0.00001 -0.00239 3.14071 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.036256 0.001800 NO RMS Displacement 0.009402 0.001200 NO Predicted change in Energy=-8.657092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152994 1.919073 0.385482 2 1 0 -0.506440 2.668196 0.789639 3 6 0 -0.463584 0.539724 0.287053 4 1 0 -1.355244 0.608652 -0.330603 5 1 0 -0.792979 0.241886 1.278832 6 6 0 0.464715 -0.540464 -0.283862 7 1 0 0.794585 -0.241659 -1.275432 8 1 0 1.355993 -0.610421 0.333847 9 6 0 1.372757 2.270673 0.037095 10 1 0 2.084029 1.579577 -0.371104 11 1 0 1.711742 3.282815 0.150212 12 6 0 -0.152768 -1.919221 -0.384886 13 1 0 0.508306 -2.669417 -0.784345 14 6 0 -1.374261 -2.269689 -0.041451 15 1 0 -1.713145 -3.281896 -0.154282 16 1 0 -2.086700 -1.577829 0.363405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076745 0.000000 3 C 1.514088 2.187424 0.000000 4 H 2.122443 2.493417 1.086880 0.000000 5 H 2.122709 2.491664 1.086662 1.743830 0.000000 6 C 2.567979 3.520091 1.534434 2.152883 2.153110 7 H 2.799828 3.797951 2.152883 2.497498 3.046053 8 H 2.801466 3.798122 2.153110 3.046053 2.497500 9 C 1.316366 2.062942 2.535905 3.215510 3.216878 10 H 2.101566 3.040222 2.829275 3.573925 3.576155 11 H 2.084428 2.388924 3.503615 4.097406 4.098129 12 C 3.926762 4.748577 2.567979 2.799828 2.801466 13 H 4.748577 5.656610 3.520091 3.797951 3.798122 14 C 4.478895 5.081980 2.971539 2.892891 2.896384 15 H 5.551928 6.144161 4.044868 3.910953 3.913766 16 H 4.152715 4.550562 2.669150 2.407774 2.413106 6 7 8 9 10 6 C 0.000000 7 H 1.086880 0.000000 8 H 1.086662 1.743830 0.000000 9 C 2.971539 2.892891 2.896384 0.000000 10 H 2.669150 2.407774 2.413106 1.072450 0.000000 11 H 4.044868 3.910953 3.913766 1.073377 1.819722 12 C 1.514088 2.122443 2.122709 4.478895 4.152715 13 H 2.187424 2.493417 2.491664 5.081980 4.550562 14 C 2.535905 3.215510 3.216878 5.307274 5.185102 15 H 3.503615 4.097406 4.098129 6.355348 6.172477 16 H 2.829275 3.573925 3.576155 5.185102 5.282395 11 12 13 14 15 11 H 0.000000 12 C 5.551928 0.000000 13 H 6.144161 1.076745 0.000000 14 C 6.355348 1.316366 2.062942 0.000000 15 H 7.410668 2.084428 2.388924 1.073377 0.000000 16 H 6.172477 2.101566 3.040222 1.072450 1.819722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410700 1.919945 0.000400 2 1 0 -0.175969 2.822826 0.002945 3 6 0 -0.410700 0.648033 0.001805 4 1 0 -1.059572 0.660818 -0.870038 5 1 0 -1.058996 0.661743 0.873791 6 6 0 0.410700 -0.648033 0.001805 7 1 0 1.059572 -0.660818 -0.870038 8 1 0 1.058996 -0.661743 0.873791 9 6 0 1.723420 2.017824 -0.002284 10 1 0 2.371276 1.163174 -0.004095 11 1 0 2.208062 2.975561 -0.002129 12 6 0 -0.410700 -1.919945 0.000400 13 1 0 0.175969 -2.822826 0.002945 14 6 0 -1.723420 -2.017824 -0.002284 15 1 0 -2.208062 -2.975561 -0.002129 16 1 0 -2.371276 -1.163174 -0.004095 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3652010 1.6764689 1.4873203 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1979282274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.689069934 A.U. after 12 cycles Convg = 0.5667D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000087757 -0.000053542 0.000185683 2 1 -0.000063154 0.000012086 -0.000028377 3 6 -0.000122722 0.000246986 -0.000134499 4 1 0.000039683 -0.000058261 0.000082967 5 1 -0.000024143 -0.000052208 0.000019117 6 6 -0.000016304 -0.000155983 -0.000263735 7 1 0.000025812 0.000015390 0.000104640 8 1 0.000037594 0.000043403 0.000019413 9 6 0.000065965 0.000029271 0.000025738 10 1 0.000061179 0.000018529 -0.000033701 11 1 0.000071875 0.000003657 -0.000062825 12 6 0.000187236 -0.000011575 0.000099272 13 1 0.000031525 0.000008617 -0.000062222 14 6 -0.000040942 -0.000045650 0.000045939 15 1 -0.000094811 0.000011356 -0.000002874 16 1 -0.000071037 -0.000012076 0.000005463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263735 RMS 0.000086575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000216892 RMS 0.000056438 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -7.73D-06 DEPred=-8.66D-06 R= 8.93D-01 SS= 1.41D+00 RLast= 4.27D-02 DXNew= 4.0325D+00 1.2811D-01 Trust test= 8.93D-01 RLast= 4.27D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00237 0.00457 0.01262 0.01779 Eigenvalues --- 0.02681 0.02681 0.02757 0.03495 0.03707 Eigenvalues --- 0.03996 0.05056 0.05217 0.09597 0.09607 Eigenvalues --- 0.12991 0.13009 0.14373 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16096 0.21752 0.21988 Eigenvalues --- 0.22000 0.24420 0.28149 0.28519 0.35044 Eigenvalues --- 0.36963 0.37133 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37325 0.39533 Eigenvalues --- 0.53930 0.65114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.63207540D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85321 0.12455 0.01237 0.01044 -0.00056 Iteration 1 RMS(Cart)= 0.00267049 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 ClnCor: largest displacement from symmetrization is 1.27D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03475 0.00004 -0.00003 0.00018 0.00015 2.03490 R2 2.86121 0.00003 -0.00006 0.00007 0.00001 2.86123 R3 2.48757 0.00022 0.00013 0.00013 0.00026 2.48783 R4 2.05391 -0.00008 0.00001 -0.00021 -0.00021 2.05370 R5 2.05349 0.00004 0.00006 0.00009 0.00015 2.05364 R6 2.89966 0.00016 -0.00004 0.00063 0.00058 2.90024 R7 2.05391 -0.00008 0.00001 -0.00021 -0.00021 2.05370 R8 2.05349 0.00004 0.00006 0.00009 0.00015 2.05364 R9 2.86121 0.00003 -0.00006 0.00007 0.00001 2.86123 R10 2.02664 0.00004 -0.00001 0.00016 0.00015 2.02678 R11 2.02839 0.00002 0.00000 0.00006 0.00006 2.02845 R12 2.03475 0.00004 -0.00003 0.00018 0.00015 2.03490 R13 2.48757 0.00022 0.00013 0.00013 0.00026 2.48783 R14 2.02839 0.00002 0.00000 0.00006 0.00006 2.02845 R15 2.02664 0.00004 -0.00001 0.00016 0.00015 2.02678 A1 1.99195 -0.00002 0.00003 -0.00029 -0.00026 1.99170 A2 2.07259 0.00005 -0.00019 0.00053 0.00034 2.07293 A3 2.21864 -0.00003 0.00015 -0.00024 -0.00008 2.21856 A4 1.88941 0.00005 -0.00005 0.00087 0.00082 1.89024 A5 1.88999 0.00001 0.00007 -0.00018 -0.00011 1.88988 A6 2.00330 0.00001 0.00025 -0.00005 0.00020 2.00350 A7 1.86227 -0.00002 -0.00031 -0.00015 -0.00046 1.86181 A8 1.90659 -0.00002 -0.00016 0.00022 0.00006 1.90665 A9 1.90712 -0.00003 0.00015 -0.00072 -0.00056 1.90656 A10 1.90659 -0.00002 -0.00016 0.00022 0.00006 1.90665 A11 1.90712 -0.00003 0.00015 -0.00072 -0.00056 1.90656 A12 2.00330 0.00001 0.00025 -0.00005 0.00020 2.00350 A13 1.86227 -0.00002 -0.00031 -0.00015 -0.00046 1.86181 A14 1.88941 0.00005 -0.00005 0.00087 0.00082 1.89024 A15 1.88999 0.00001 0.00007 -0.00018 -0.00011 1.88988 A16 2.14500 0.00002 0.00009 0.00009 0.00019 2.14519 A17 2.11368 0.00008 0.00011 0.00040 0.00051 2.11419 A18 2.02451 -0.00010 -0.00020 -0.00050 -0.00070 2.02381 A19 1.99195 -0.00002 0.00003 -0.00029 -0.00026 1.99170 A20 2.21864 -0.00003 0.00015 -0.00024 -0.00008 2.21856 A21 2.07259 0.00005 -0.00019 0.00053 0.00034 2.07293 A22 2.11368 0.00008 0.00011 0.00040 0.00051 2.11419 A23 2.14500 0.00002 0.00009 0.00009 0.00019 2.14519 A24 2.02451 -0.00010 -0.00020 -0.00050 -0.00070 2.02381 D1 1.00952 -0.00003 -0.00255 -0.00063 -0.00318 1.00633 D2 -1.00324 -0.00004 -0.00220 -0.00082 -0.00302 -1.00625 D3 -3.13902 -0.00001 -0.00262 0.00028 -0.00234 -3.14136 D4 -2.13323 0.00001 -0.00204 -0.00009 -0.00213 -2.13536 D5 2.13720 0.00000 -0.00169 -0.00028 -0.00197 2.13524 D6 0.00143 0.00002 -0.00211 0.00082 -0.00129 0.00013 D7 3.14071 0.00003 0.00020 0.00072 0.00091 -3.14156 D8 -0.00018 -0.00001 -0.00004 0.00011 0.00007 -0.00011 D9 0.00031 0.00000 -0.00033 0.00015 -0.00018 0.00014 D10 -3.14057 -0.00005 -0.00057 -0.00045 -0.00102 3.14159 D11 -1.01421 0.00000 0.00101 -0.00286 -0.00186 -1.01607 D12 1.01714 -0.00004 0.00063 -0.00332 -0.00269 1.01445 D13 -3.13955 -0.00005 0.00101 -0.00413 -0.00312 3.14052 D14 1.11113 0.00006 0.00100 -0.00160 -0.00059 1.11053 D15 -3.14071 0.00001 0.00063 -0.00205 -0.00142 3.14106 D16 -1.01421 0.00000 0.00101 -0.00286 -0.00186 -1.01607 D17 -3.14071 0.00001 0.00063 -0.00205 -0.00142 3.14106 D18 -1.10935 -0.00004 0.00025 -0.00250 -0.00225 -1.11161 D19 1.01714 -0.00004 0.00063 -0.00332 -0.00269 1.01445 D20 -3.13902 -0.00001 -0.00262 0.00028 -0.00234 -3.14136 D21 0.00143 0.00002 -0.00211 0.00082 -0.00129 0.00013 D22 1.00952 -0.00003 -0.00255 -0.00063 -0.00318 1.00633 D23 -2.13323 0.00001 -0.00204 -0.00009 -0.00213 -2.13536 D24 -1.00324 -0.00004 -0.00220 -0.00082 -0.00302 -1.00625 D25 2.13720 0.00000 -0.00169 -0.00028 -0.00197 2.13524 D26 -3.14057 -0.00005 -0.00057 -0.00045 -0.00102 3.14159 D27 0.00031 0.00000 -0.00033 0.00015 -0.00018 0.00014 D28 -0.00018 -0.00001 -0.00004 0.00011 0.00007 -0.00011 D29 3.14071 0.00003 0.00020 0.00072 0.00091 -3.14156 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007862 0.001800 NO RMS Displacement 0.002671 0.001200 NO Predicted change in Energy=-8.052984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152839 1.919355 0.385293 2 1 0 -0.507634 2.668795 0.787370 3 6 0 -0.464372 0.540426 0.284855 4 1 0 -1.355840 0.609702 -0.332847 5 1 0 -0.794387 0.241613 1.276223 6 6 0 0.463938 -0.540141 -0.286150 7 1 0 0.793581 -0.241661 -1.277773 8 1 0 1.355593 -0.608965 0.331281 9 6 0 1.373761 2.270280 0.039780 10 1 0 2.085714 1.578915 -0.366980 11 1 0 1.713391 3.282229 0.153009 12 6 0 -0.152797 -1.919383 -0.385222 13 1 0 0.507821 -2.668917 -0.786885 14 6 0 -1.373406 -2.270512 -0.038812 15 1 0 -1.712709 -3.282675 -0.151105 16 1 0 -2.085493 -1.579060 0.367565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.514095 2.187316 0.000000 4 H 2.122976 2.492830 1.086771 0.000000 5 H 2.122690 2.492472 1.086742 1.743510 0.000000 6 C 2.568412 3.520464 1.534741 2.153117 2.153028 7 H 2.801130 3.798517 2.153117 2.497542 3.045996 8 H 2.800346 3.797808 2.153028 3.045996 2.497761 9 C 1.316502 2.063336 2.535979 3.216690 3.216387 10 H 2.101862 3.040694 2.829539 3.575589 3.575398 11 H 2.084875 2.389910 3.503929 4.098614 4.098280 12 C 3.927215 4.748922 2.568412 2.801130 2.800346 13 H 4.748922 5.656908 3.520464 3.798517 3.797808 14 C 4.479317 5.082214 2.971948 2.895238 2.894020 15 H 5.552397 6.144342 4.045306 3.912925 3.911673 16 H 4.153234 4.550840 2.669661 2.411151 2.409868 6 7 8 9 10 6 C 0.000000 7 H 1.086771 0.000000 8 H 1.086742 1.743510 0.000000 9 C 2.971948 2.895238 2.894020 0.000000 10 H 2.669661 2.411151 2.409868 1.072528 0.000000 11 H 4.045306 3.912925 3.911673 1.073410 1.819421 12 C 1.514095 2.122976 2.122690 4.479317 4.153234 13 H 2.187316 2.492830 2.492472 5.082214 4.550840 14 C 2.535979 3.216690 3.216387 5.307721 5.185682 15 H 3.503929 4.098614 4.098280 6.355945 6.173303 16 H 2.829539 3.575589 3.575398 5.185682 5.283117 11 12 13 14 15 11 H 0.000000 12 C 5.552397 0.000000 13 H 6.144342 1.076824 0.000000 14 C 6.355945 1.316502 2.063336 0.000000 15 H 7.411383 2.084875 2.389910 1.073410 0.000000 16 H 6.173303 2.101862 3.040694 1.072528 1.819421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410677 1.920182 -0.000078 2 1 0 0.176311 2.822953 -0.000302 3 6 0 0.410677 0.648230 0.000662 4 1 0 1.059287 0.661317 0.872559 5 1 0 1.059628 0.660977 -0.870950 6 6 0 -0.410677 -0.648230 0.000662 7 1 0 -1.059287 -0.661317 0.872559 8 1 0 -1.059628 -0.660977 -0.870950 9 6 0 -1.723539 2.018016 -0.000564 10 1 0 -2.371569 1.163397 -0.000357 11 1 0 -2.208724 2.975515 -0.001071 12 6 0 0.410677 -1.920182 -0.000078 13 1 0 -0.176311 -2.822953 -0.000302 14 6 0 1.723539 -2.018016 -0.000564 15 1 0 2.208724 -2.975515 -0.001071 16 1 0 2.371569 -1.163397 -0.000357 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3625635 1.6761686 1.4870267 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1798291979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.689070621 A.U. after 13 cycles Convg = 0.6243D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000028336 0.000012576 -0.000004899 2 1 0.000027033 -0.000007411 -0.000015069 3 6 -0.000032373 -0.000008044 0.000024238 4 1 0.000022924 0.000011381 0.000001859 5 1 0.000000619 -0.000009423 0.000003914 6 6 0.000041159 0.000002293 0.000000930 7 1 -0.000018606 -0.000014208 0.000010510 8 1 0.000003118 0.000006977 0.000006790 9 6 -0.000011347 -0.000003528 -0.000011941 10 1 -0.000010553 0.000001738 0.000006061 11 1 0.000003539 -0.000005297 0.000003953 12 6 0.000017830 -0.000005700 -0.000025193 13 1 -0.000029375 0.000008944 0.000008361 14 6 0.000002370 0.000009405 -0.000013774 15 1 0.000000267 0.000002806 0.000006947 16 1 0.000011730 -0.000002509 -0.000002688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041159 RMS 0.000014365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030850 RMS 0.000013292 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -6.87D-07 DEPred=-8.05D-07 R= 8.53D-01 Trust test= 8.53D-01 RLast= 1.09D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00237 0.00495 0.01262 0.01764 Eigenvalues --- 0.02681 0.02681 0.02757 0.03661 0.03705 Eigenvalues --- 0.04321 0.05129 0.05217 0.09482 0.09598 Eigenvalues --- 0.13011 0.13156 0.14288 0.15930 0.16000 Eigenvalues --- 0.16000 0.16000 0.16392 0.21324 0.21988 Eigenvalues --- 0.22000 0.23657 0.27728 0.28519 0.35406 Eigenvalues --- 0.36684 0.36996 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37538 0.39330 Eigenvalues --- 0.53930 0.65521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.79672962D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85539 0.13821 0.00954 -0.00811 0.00497 Iteration 1 RMS(Cart)= 0.00061908 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 2.24D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03490 -0.00003 -0.00002 -0.00004 -0.00007 2.03484 R2 2.86123 -0.00001 0.00001 0.00000 0.00000 2.86123 R3 2.48783 -0.00002 -0.00003 0.00001 -0.00002 2.48781 R4 2.05370 -0.00002 0.00003 -0.00009 -0.00006 2.05364 R5 2.05364 0.00001 -0.00003 0.00004 0.00001 2.05366 R6 2.90024 0.00001 -0.00008 0.00017 0.00009 2.90033 R7 2.05370 -0.00002 0.00003 -0.00009 -0.00006 2.05364 R8 2.05364 0.00001 -0.00003 0.00004 0.00001 2.05366 R9 2.86123 -0.00001 0.00001 0.00000 0.00000 2.86123 R10 2.02678 -0.00001 -0.00002 -0.00001 -0.00003 2.02676 R11 2.02845 0.00000 -0.00001 0.00000 -0.00001 2.02844 R12 2.03490 -0.00003 -0.00002 -0.00004 -0.00007 2.03484 R13 2.48783 -0.00002 -0.00003 0.00001 -0.00002 2.48781 R14 2.02845 0.00000 -0.00001 0.00000 -0.00001 2.02844 R15 2.02678 -0.00001 -0.00002 -0.00001 -0.00003 2.02676 A1 1.99170 0.00003 0.00005 0.00010 0.00016 1.99185 A2 2.07293 0.00000 -0.00004 0.00001 -0.00003 2.07290 A3 2.21856 -0.00003 -0.00001 -0.00011 -0.00012 2.21843 A4 1.89024 -0.00001 -0.00010 -0.00007 -0.00017 1.89006 A5 1.88988 0.00002 0.00002 0.00016 0.00018 1.89006 A6 2.00350 -0.00003 -0.00006 -0.00004 -0.00011 2.00340 A7 1.86181 0.00000 0.00007 0.00003 0.00010 1.86192 A8 1.90665 0.00001 -0.00002 -0.00002 -0.00004 1.90661 A9 1.90656 0.00000 0.00010 -0.00005 0.00005 1.90661 A10 1.90665 0.00001 -0.00002 -0.00002 -0.00004 1.90661 A11 1.90656 0.00000 0.00010 -0.00005 0.00005 1.90661 A12 2.00350 -0.00003 -0.00006 -0.00004 -0.00011 2.00340 A13 1.86181 0.00000 0.00007 0.00003 0.00010 1.86192 A14 1.89024 -0.00001 -0.00010 -0.00007 -0.00017 1.89006 A15 1.88988 0.00002 0.00002 0.00016 0.00018 1.89006 A16 2.14519 -0.00001 -0.00003 -0.00003 -0.00006 2.14512 A17 2.11419 0.00001 -0.00008 0.00012 0.00005 2.11423 A18 2.02381 0.00000 0.00011 -0.00009 0.00002 2.02383 A19 1.99170 0.00003 0.00005 0.00010 0.00016 1.99185 A20 2.21856 -0.00003 -0.00001 -0.00011 -0.00012 2.21843 A21 2.07293 0.00000 -0.00004 0.00001 -0.00003 2.07290 A22 2.11419 0.00001 -0.00008 0.00012 0.00005 2.11423 A23 2.14519 -0.00001 -0.00003 -0.00003 -0.00006 2.14512 A24 2.02381 0.00000 0.00011 -0.00009 0.00002 2.02383 D1 1.00633 0.00001 -0.00007 -0.00010 -0.00017 1.00616 D2 -1.00625 0.00000 -0.00011 -0.00018 -0.00029 -1.00654 D3 -3.14136 0.00000 -0.00022 -0.00020 -0.00042 3.14140 D4 -2.13536 0.00001 -0.00001 -0.00003 -0.00004 -2.13541 D5 2.13524 0.00000 -0.00005 -0.00011 -0.00016 2.13507 D6 0.00013 0.00000 -0.00016 -0.00014 -0.00030 -0.00017 D7 -3.14156 0.00000 0.00008 -0.00012 -0.00003 3.14159 D8 -0.00011 0.00001 0.00003 0.00017 0.00020 0.00009 D9 0.00014 0.00000 0.00002 -0.00018 -0.00016 -0.00003 D10 3.14159 0.00000 -0.00003 0.00010 0.00007 -3.14153 D11 -1.01607 0.00000 0.00068 0.00013 0.00081 -1.01526 D12 1.01445 0.00001 0.00080 0.00013 0.00094 1.01539 D13 3.14052 0.00002 0.00087 0.00027 0.00114 -3.14153 D14 1.11053 -0.00002 0.00048 -0.00001 0.00048 1.11101 D15 3.14106 -0.00001 0.00061 -0.00001 0.00060 -3.14153 D16 -1.01607 0.00000 0.00068 0.00013 0.00081 -1.01526 D17 3.14106 -0.00001 0.00061 -0.00001 0.00060 -3.14153 D18 -1.11161 0.00000 0.00074 -0.00001 0.00073 -1.11087 D19 1.01445 0.00001 0.00080 0.00013 0.00094 1.01539 D20 -3.14136 0.00000 -0.00022 -0.00020 -0.00042 3.14140 D21 0.00013 0.00000 -0.00016 -0.00014 -0.00030 -0.00017 D22 1.00633 0.00001 -0.00007 -0.00010 -0.00017 1.00616 D23 -2.13536 0.00001 -0.00001 -0.00003 -0.00004 -2.13541 D24 -1.00625 0.00000 -0.00011 -0.00018 -0.00029 -1.00654 D25 2.13524 0.00000 -0.00005 -0.00011 -0.00016 2.13507 D26 3.14159 0.00000 -0.00003 0.00010 0.00007 -3.14153 D27 0.00014 0.00000 0.00002 -0.00018 -0.00016 -0.00003 D28 -0.00011 0.00001 0.00003 0.00017 0.00020 0.00009 D29 -3.14156 0.00000 0.00008 -0.00012 -0.00003 3.14159 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001811 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-4.927403D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152666 1.919348 0.385199 2 1 0 -0.507818 2.668943 0.786872 3 6 0 -0.464255 0.540237 0.285467 4 1 0 -1.355782 0.609228 -0.332127 5 1 0 -0.793997 0.241562 1.276972 6 6 0 0.464234 -0.540223 -0.285577 7 1 0 0.794027 -0.241518 -1.277047 8 1 0 1.355737 -0.609263 0.332060 9 6 0 1.373490 2.270228 0.039333 10 1 0 2.085446 1.578665 -0.367044 11 1 0 1.713093 3.282238 0.152050 12 6 0 -0.152715 -1.919316 -0.385387 13 1 0 0.507650 -2.668833 -0.787402 14 6 0 -1.373449 -2.270254 -0.039267 15 1 0 -1.713044 -3.282270 -0.151960 16 1 0 -2.085285 -1.578771 0.367458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076788 0.000000 3 C 1.514096 2.187394 0.000000 4 H 2.122825 2.492714 1.086739 0.000000 5 H 2.122828 2.492845 1.086748 1.743555 0.000000 6 C 2.568366 3.520480 1.534789 2.153106 2.153112 7 H 2.800669 3.798071 2.153106 2.497664 3.046014 8 H 2.800728 3.798200 2.153112 3.046014 2.497622 9 C 1.316491 2.063276 2.535893 3.216493 3.216401 10 H 2.101802 3.040600 2.829325 3.575343 3.575168 11 H 2.084888 2.389890 3.503885 4.098463 4.098373 12 C 3.927137 4.748938 2.568366 2.800669 2.800728 13 H 4.748938 5.656975 3.520480 3.798071 3.798200 14 C 4.479059 5.082075 2.971691 2.894391 2.894386 15 H 5.552139 6.144177 4.045043 3.912014 3.912018 16 H 4.152779 4.550536 2.669205 2.410173 2.410031 6 7 8 9 10 6 C 0.000000 7 H 1.086739 0.000000 8 H 1.086748 1.743555 0.000000 9 C 2.971691 2.894391 2.894386 0.000000 10 H 2.669205 2.410173 2.410031 1.072513 0.000000 11 H 4.045043 3.912014 3.912018 1.073406 1.819414 12 C 1.514096 2.122825 2.122828 4.479059 4.152779 13 H 2.187394 2.492714 2.492845 5.082075 4.550536 14 C 2.535893 3.216493 3.216401 5.307337 5.185130 15 H 3.503885 4.098463 4.098373 6.355589 6.172801 16 H 2.829325 3.575343 3.575168 5.185130 5.282413 11 12 13 14 15 11 H 0.000000 12 C 5.552139 0.000000 13 H 6.144177 1.076788 0.000000 14 C 6.355589 1.316491 2.063276 0.000000 15 H 7.411045 2.084888 2.389890 1.073406 0.000000 16 H 6.172801 2.101802 3.040600 1.072513 1.819414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410717 1.920134 0.000065 2 1 0 0.176053 2.823003 0.000250 3 6 0 0.410717 0.648233 0.000023 4 1 0 1.059468 0.661142 0.871779 5 1 0 1.059423 0.661174 -0.871776 6 6 0 -0.410717 -0.648233 0.000023 7 1 0 -1.059468 -0.661142 0.871779 8 1 0 -1.059423 -0.661174 -0.871776 9 6 0 -1.723586 2.017723 -0.000072 10 1 0 -2.371394 1.162955 -0.000261 11 1 0 -2.208991 2.975106 -0.000086 12 6 0 0.410717 -1.920134 0.000065 13 1 0 -0.176053 -2.823003 0.000250 14 6 0 1.723586 -2.017723 -0.000072 15 1 0 2.208991 -2.975106 -0.000086 16 1 0 2.371394 -1.162955 -0.000261 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615725 1.6763730 1.4871717 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1847337294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.689070667 A.U. after 7 cycles Convg = 0.8534D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000008100 -0.000002382 -0.000002218 2 1 0.000003677 -0.000000596 0.000001373 3 6 -0.000000151 0.000001828 0.000004067 4 1 0.000000217 -0.000002041 -0.000002763 5 1 0.000002399 -0.000000626 -0.000003310 6 6 0.000002290 -0.000003228 0.000002060 7 1 -0.000001537 0.000002906 -0.000001020 8 1 -0.000003784 0.000001533 -0.000000658 9 6 0.000005396 -0.000000043 0.000006686 10 1 0.000000814 0.000002431 -0.000001422 11 1 -0.000000318 -0.000000066 -0.000004129 12 6 0.000005423 0.000004134 -0.000005450 13 1 -0.000002016 -0.000000491 0.000003384 14 6 -0.000000294 -0.000003297 0.000007929 15 1 -0.000002194 0.000001710 -0.000003068 16 1 -0.000001821 -0.000001772 -0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008100 RMS 0.000003165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005785 RMS 0.000002027 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -4.63D-08 DEPred=-4.93D-08 R= 9.40D-01 Trust test= 9.40D-01 RLast= 2.66D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00237 0.00485 0.01262 0.01857 Eigenvalues --- 0.02681 0.02681 0.02768 0.03538 0.03705 Eigenvalues --- 0.04471 0.05093 0.05218 0.09321 0.09597 Eigenvalues --- 0.13010 0.13216 0.14348 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16145 0.21517 0.21988 Eigenvalues --- 0.22000 0.23767 0.27921 0.28519 0.35110 Eigenvalues --- 0.36862 0.37012 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37461 0.39401 Eigenvalues --- 0.53930 0.65835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.52633750D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.91436 0.07465 0.01176 0.00013 -0.00090 Iteration 1 RMS(Cart)= 0.00013545 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.57D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03484 0.00000 0.00000 -0.00001 -0.00001 2.03483 R2 2.86123 0.00000 0.00000 -0.00001 0.00000 2.86122 R3 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R4 2.05364 0.00000 0.00001 0.00000 0.00000 2.05364 R5 2.05366 0.00000 -0.00001 0.00000 -0.00001 2.05365 R6 2.90033 0.00000 -0.00001 0.00000 -0.00001 2.90032 R7 2.05364 0.00000 0.00001 0.00000 0.00000 2.05364 R8 2.05366 0.00000 -0.00001 0.00000 -0.00001 2.05365 R9 2.86123 0.00000 0.00000 -0.00001 0.00000 2.86122 R10 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R11 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R12 2.03484 0.00000 0.00000 -0.00001 -0.00001 2.03483 R13 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R14 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R15 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 A1 1.99185 0.00000 -0.00001 0.00002 0.00001 1.99186 A2 2.07290 0.00000 0.00000 -0.00002 -0.00002 2.07288 A3 2.21843 0.00000 0.00001 0.00000 0.00001 2.21844 A4 1.89006 0.00000 0.00000 0.00000 0.00000 1.89007 A5 1.89006 0.00000 -0.00001 0.00003 0.00002 1.89007 A6 2.00340 0.00000 0.00000 0.00000 0.00000 2.00339 A7 1.86192 0.00000 0.00000 0.00001 0.00002 1.86193 A8 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90660 A9 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90660 A10 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90660 A11 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90660 A12 2.00340 0.00000 0.00000 0.00000 0.00000 2.00339 A13 1.86192 0.00000 0.00000 0.00001 0.00002 1.86193 A14 1.89006 0.00000 0.00000 0.00000 0.00000 1.89007 A15 1.89006 0.00000 -0.00001 0.00003 0.00002 1.89007 A16 2.14512 0.00000 0.00000 0.00001 0.00001 2.14513 A17 2.11423 0.00000 -0.00001 0.00002 0.00000 2.11424 A18 2.02383 0.00000 0.00001 -0.00003 -0.00001 2.02381 A19 1.99185 0.00000 -0.00001 0.00002 0.00001 1.99186 A20 2.21843 0.00000 0.00001 0.00000 0.00001 2.21844 A21 2.07290 0.00000 0.00000 -0.00002 -0.00002 2.07288 A22 2.11423 0.00000 -0.00001 0.00002 0.00000 2.11424 A23 2.14512 0.00000 0.00000 0.00001 0.00001 2.14513 A24 2.02383 0.00000 0.00001 -0.00003 -0.00001 2.02381 D1 1.00616 0.00000 0.00005 0.00016 0.00021 1.00638 D2 -1.00654 0.00000 0.00005 0.00013 0.00018 -1.00636 D3 3.14140 0.00000 0.00006 0.00014 0.00019 -3.14159 D4 -2.13541 0.00000 0.00005 0.00012 0.00017 -2.13523 D5 2.13507 0.00000 0.00005 0.00009 0.00014 2.13521 D6 -0.00017 0.00000 0.00006 0.00009 0.00015 -0.00001 D7 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D8 0.00009 0.00000 -0.00001 -0.00012 -0.00013 -0.00004 D9 -0.00003 0.00000 0.00001 0.00005 0.00006 0.00003 D10 -3.14153 0.00000 -0.00001 -0.00008 -0.00009 3.14157 D11 -1.01526 0.00000 -0.00006 0.00002 -0.00004 -1.01530 D12 1.01539 0.00000 -0.00005 0.00001 -0.00004 1.01535 D13 -3.14153 0.00000 -0.00007 0.00004 -0.00003 -3.14156 D14 1.11101 0.00000 -0.00006 0.00000 -0.00005 1.11096 D15 -3.14153 0.00000 -0.00005 0.00000 -0.00005 -3.14157 D16 -1.01526 0.00000 -0.00006 0.00002 -0.00004 -1.01530 D17 -3.14153 0.00000 -0.00005 0.00000 -0.00005 -3.14157 D18 -1.11087 0.00000 -0.00004 -0.00001 -0.00005 -1.11092 D19 1.01539 0.00000 -0.00005 0.00001 -0.00004 1.01535 D20 3.14140 0.00000 0.00006 0.00014 0.00019 -3.14159 D21 -0.00017 0.00000 0.00006 0.00009 0.00015 -0.00001 D22 1.00616 0.00000 0.00005 0.00016 0.00021 1.00638 D23 -2.13541 0.00000 0.00005 0.00012 0.00017 -2.13523 D24 -1.00654 0.00000 0.00005 0.00013 0.00018 -1.00636 D25 2.13507 0.00000 0.00005 0.00009 0.00014 2.13521 D26 -3.14153 0.00000 -0.00001 -0.00008 -0.00009 3.14157 D27 -0.00003 0.00000 0.00001 0.00005 0.00006 0.00003 D28 0.00009 0.00000 -0.00001 -0.00012 -0.00013 -0.00004 D29 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000476 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.780145D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5141 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3165 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5348 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5141 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0725 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1247 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.7685 -DE/DX = 0.0 ! ! A3 A(3,1,9) 127.1068 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.2926 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.2923 -DE/DX = 0.0 ! ! A6 A(1,3,6) 114.7862 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.6799 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.2408 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.2408 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.2408 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.2408 -DE/DX = 0.0 ! ! A12 A(3,6,12) 114.7862 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.6799 -DE/DX = 0.0 ! ! A14 A(7,6,12) 108.2926 -DE/DX = 0.0 ! ! A15 A(8,6,12) 108.2923 -DE/DX = 0.0 ! ! A16 A(1,9,10) 122.9064 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.1367 -DE/DX = 0.0 ! ! A18 A(10,9,11) 115.9569 -DE/DX = 0.0 ! ! A19 A(6,12,13) 114.1247 -DE/DX = 0.0 ! ! A20 A(6,12,14) 127.1068 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7685 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1367 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.9064 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9569 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 57.6489 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -57.6707 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -180.0108 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) -122.3497 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 122.3306 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) -0.0095 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -180.0002 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 0.0052 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) -0.0016 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) 180.0038 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -58.1702 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 58.1776 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) -179.9965 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 63.6561 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -179.9961 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -58.1702 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -179.9961 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -63.6484 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) 58.1776 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) -180.0108 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) -0.0095 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) 57.6489 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) -122.3497 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) -57.6707 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) 122.3306 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) 180.0038 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) -0.0016 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0052 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -180.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152666 1.919348 0.385199 2 1 0 -0.507818 2.668943 0.786872 3 6 0 -0.464255 0.540237 0.285467 4 1 0 -1.355782 0.609228 -0.332127 5 1 0 -0.793997 0.241562 1.276972 6 6 0 0.464234 -0.540223 -0.285577 7 1 0 0.794027 -0.241518 -1.277047 8 1 0 1.355737 -0.609263 0.332060 9 6 0 1.373490 2.270228 0.039333 10 1 0 2.085446 1.578665 -0.367044 11 1 0 1.713093 3.282238 0.152050 12 6 0 -0.152715 -1.919316 -0.385387 13 1 0 0.507650 -2.668833 -0.787402 14 6 0 -1.373449 -2.270254 -0.039267 15 1 0 -1.713044 -3.282270 -0.151960 16 1 0 -2.085285 -1.578771 0.367458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076788 0.000000 3 C 1.514096 2.187394 0.000000 4 H 2.122825 2.492714 1.086739 0.000000 5 H 2.122828 2.492845 1.086748 1.743555 0.000000 6 C 2.568366 3.520480 1.534789 2.153106 2.153112 7 H 2.800669 3.798071 2.153106 2.497664 3.046014 8 H 2.800728 3.798200 2.153112 3.046014 2.497622 9 C 1.316491 2.063276 2.535893 3.216493 3.216401 10 H 2.101802 3.040600 2.829325 3.575343 3.575168 11 H 2.084888 2.389890 3.503885 4.098463 4.098373 12 C 3.927137 4.748938 2.568366 2.800669 2.800728 13 H 4.748938 5.656975 3.520480 3.798071 3.798200 14 C 4.479059 5.082075 2.971691 2.894391 2.894386 15 H 5.552139 6.144177 4.045043 3.912014 3.912018 16 H 4.152779 4.550536 2.669205 2.410173 2.410031 6 7 8 9 10 6 C 0.000000 7 H 1.086739 0.000000 8 H 1.086748 1.743555 0.000000 9 C 2.971691 2.894391 2.894386 0.000000 10 H 2.669205 2.410173 2.410031 1.072513 0.000000 11 H 4.045043 3.912014 3.912018 1.073406 1.819414 12 C 1.514096 2.122825 2.122828 4.479059 4.152779 13 H 2.187394 2.492714 2.492845 5.082075 4.550536 14 C 2.535893 3.216493 3.216401 5.307337 5.185130 15 H 3.503885 4.098463 4.098373 6.355589 6.172801 16 H 2.829325 3.575343 3.575168 5.185130 5.282413 11 12 13 14 15 11 H 0.000000 12 C 5.552139 0.000000 13 H 6.144177 1.076788 0.000000 14 C 6.355589 1.316491 2.063276 0.000000 15 H 7.411045 2.084888 2.389890 1.073406 0.000000 16 H 6.172801 2.101802 3.040600 1.072513 1.819414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410717 1.920134 0.000065 2 1 0 0.176053 2.823003 0.000250 3 6 0 0.410717 0.648233 0.000023 4 1 0 1.059468 0.661142 0.871779 5 1 0 1.059423 0.661174 -0.871776 6 6 0 -0.410717 -0.648233 0.000023 7 1 0 -1.059468 -0.661142 0.871779 8 1 0 -1.059423 -0.661174 -0.871776 9 6 0 -1.723586 2.017723 -0.000072 10 1 0 -2.371394 1.162955 -0.000261 11 1 0 -2.208991 2.975106 -0.000086 12 6 0 0.410717 -1.920134 0.000065 13 1 0 -0.176053 -2.823003 0.000250 14 6 0 1.723586 -2.017723 -0.000072 15 1 0 2.208991 -2.975106 -0.000086 16 1 0 2.371394 -1.162955 -0.000261 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615725 1.6763730 1.4871717 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51286 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52210 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89316 0.92651 Alpha virt. eigenvalues -- 0.95010 0.98936 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08906 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46119 Alpha virt. eigenvalues -- 1.48548 1.51031 1.51821 1.63342 1.65238 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00390 2.02911 2.21540 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232694 0.404359 0.277198 -0.048086 -0.048087 -0.068929 2 H 0.404359 0.462465 -0.042504 -0.000715 -0.000714 0.002377 3 C 0.277198 -0.042504 5.433068 0.384248 0.384246 0.253792 4 H -0.048086 -0.000715 0.384248 0.508627 -0.029543 -0.043992 5 H -0.048087 -0.000714 0.384246 -0.029543 0.508630 -0.043991 6 C -0.068929 0.002377 0.253792 -0.043992 -0.043991 5.433068 7 H -0.000252 -0.000004 -0.043992 -0.002966 0.003388 0.384248 8 H -0.000252 -0.000004 -0.043991 0.003388 -0.002966 0.384246 9 C 0.547284 -0.044727 -0.070123 0.000964 0.000962 -0.005777 10 H -0.051210 0.002247 -0.002793 0.000052 0.000052 0.000772 11 H -0.051214 -0.002737 0.002532 -0.000051 -0.000051 0.000057 12 C 0.003223 -0.000038 -0.068929 -0.000252 -0.000252 0.277198 13 H -0.000038 0.000000 0.002377 -0.000004 -0.000004 -0.042504 14 C 0.000026 0.000003 -0.005777 0.000898 0.000897 -0.070123 15 H 0.000000 0.000000 0.000057 -0.000017 -0.000017 0.002532 16 H 0.000024 0.000004 0.000772 0.000414 0.000415 -0.002793 7 8 9 10 11 12 1 C -0.000252 -0.000252 0.547284 -0.051210 -0.051214 0.003223 2 H -0.000004 -0.000004 -0.044727 0.002247 -0.002737 -0.000038 3 C -0.043992 -0.043991 -0.070123 -0.002793 0.002532 -0.068929 4 H -0.002966 0.003388 0.000964 0.000052 -0.000051 -0.000252 5 H 0.003388 -0.002966 0.000962 0.000052 -0.000051 -0.000252 6 C 0.384248 0.384246 -0.005777 0.000772 0.000057 0.277198 7 H 0.508627 -0.029543 0.000898 0.000414 -0.000017 -0.048086 8 H -0.029543 0.508630 0.000897 0.000415 -0.000017 -0.048087 9 C 0.000898 0.000897 5.208949 0.399107 0.397390 0.000026 10 H 0.000414 0.000415 0.399107 0.465836 -0.022281 0.000024 11 H -0.000017 -0.000017 0.397390 -0.022281 0.465043 0.000000 12 C -0.048086 -0.048087 0.000026 0.000024 0.000000 5.232694 13 H -0.000715 -0.000714 0.000003 0.000004 0.000000 0.404359 14 C 0.000964 0.000962 -0.000006 -0.000001 0.000000 0.547284 15 H -0.000051 -0.000051 0.000000 0.000000 0.000000 -0.051214 16 H 0.000052 0.000052 -0.000001 0.000000 0.000000 -0.051210 13 14 15 16 1 C -0.000038 0.000026 0.000000 0.000024 2 H 0.000000 0.000003 0.000000 0.000004 3 C 0.002377 -0.005777 0.000057 0.000772 4 H -0.000004 0.000898 -0.000017 0.000414 5 H -0.000004 0.000897 -0.000017 0.000415 6 C -0.042504 -0.070123 0.002532 -0.002793 7 H -0.000715 0.000964 -0.000051 0.000052 8 H -0.000714 0.000962 -0.000051 0.000052 9 C 0.000003 -0.000006 0.000000 -0.000001 10 H 0.000004 -0.000001 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.404359 0.547284 -0.051214 -0.051210 13 H 0.462465 -0.044727 -0.002737 0.002247 14 C -0.044727 5.208949 0.397390 0.399107 15 H -0.002737 0.397390 0.465043 -0.022281 16 H 0.002247 0.399107 -0.022281 0.465836 Mulliken atomic charges: 1 1 C -0.196740 2 H 0.219990 3 C -0.460181 4 H 0.227034 5 H 0.227033 6 C -0.460181 7 H 0.227034 8 H 0.227033 9 C -0.435845 10 H 0.207362 11 H 0.211347 12 C -0.196740 13 H 0.219990 14 C -0.435845 15 H 0.211347 16 H 0.207362 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023250 3 C -0.006114 6 C -0.006114 9 C -0.017136 12 C 0.023250 14 C -0.017136 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8807 YY= -37.3698 ZZ= -42.4110 XY= 1.2250 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0065 YY= 1.5173 ZZ= -3.5238 XY= 1.2250 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0025 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0020 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.2051 YYYY= -667.1730 ZZZZ= -56.7001 XXXY= 147.3864 XXXZ= 0.0000 YYYX= 147.6181 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -165.5206 XXZZ= -75.1799 YYZZ= -147.1506 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 64.0383 N-N= 2.171847337294D+02 E-N=-9.725155489164D+02 KE= 2.312755157964D+02 Symmetry A KE= 1.169602228875D+02 Symmetry B KE= 1.143152929089D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H10|JM3109|08-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,0.1526663352,1.919 3480933,0.3851988906|H,-0.5078179663,2.6689429441,0.7868719861|C,-0.46 4254925,0.5402368904,0.2854665342|H,-1.3557821628,0.6092284559,-0.3321 268511|H,-0.793996567,0.2415617525,1.2769724571|C,0.4642338124,-0.5402 230716,-0.2855769689|H,0.7940271735,-0.2415176516,-1.2770474184|H,1.35 57370484,-0.6092630622,0.3320603385|C,1.3734898401,2.2702275927,0.0393 328762|H,2.0854463538,1.5786648409,-0.3670443745|H,1.713092998,3.28223 76673,0.1520504289|C,-0.1527146982,-1.919316437,-0.3853873828|H,0.5076 504047,-2.6688332634,-0.787401918|C,-1.37344947,-2.270254019,-0.039267 196|H,-1.7130440231,-3.282269726,-0.1519601007|H,-2.0852845041,-1.5787 707846,0.3674580278||Version=IA32W-G09RevB.01|State=1-A|HF=-231.689070 7|RMSD=8.534e-009|RMSF=3.165e-006|Dipole=0.0000101,-0.0000066,0.000028 8|Quadrupole=1.2670574,0.6333336,-1.900391,-0.4755754,-1.4656267,0.909 4358|PG=C02 [X(C6H10)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 14:38:07 2011.