Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 381580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=H:\Y3 Computational\react_gauche.chk Default route: MaxDisk=10GB -------------------------------- # 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=3,69=1/1; 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 -0.53333 1.2608 2.82385 C -0.41621 1.4418 1.52553 H -0.37468 2.05896 3.52381 H -0.79056 0.30469 3.24148 H -0.15754 2.41505 1.14362 C -0.53932 0.55816 0.30868 H -1.52233 0.09477 0.29227 H -0.43782 1.14688 -0.5954 C 0.53932 -0.55816 0.30868 H 0.43782 -1.14688 -0.5954 H 1.52233 -0.09477 0.29227 C 0.41621 -1.4418 1.52553 C 0.1031 -2.71977 1.49609 H 0.58777 -0.95608 2.47138 H 0.01507 -3.30239 2.39329 H -0.07588 -3.23789 0.57184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0746 estimate D2E/DX2 ! ! R4 R(2,5) 1.077 estimate D2E/DX2 ! ! R5 R(2,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0869 estimate D2E/DX2 ! ! R7 R(6,8) 1.0836 estimate D2E/DX2 ! ! R8 R(6,9) 1.5523 estimate D2E/DX2 ! ! R9 R(9,10) 1.0836 estimate D2E/DX2 ! ! R10 R(9,11) 1.0869 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.077 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8621 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8069 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3308 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6999 estimate D2E/DX2 ! ! A5 A(1,2,6) 135.0537 estimate D2E/DX2 ! ! A6 A(5,2,6) 105.2378 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.6125 estimate D2E/DX2 ! ! A8 A(2,6,8) 110.3056 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.3737 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6829 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7752 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.0027 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.0027 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7752 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3737 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6829 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.3056 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.6125 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.7526 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5396 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6999 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8621 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8069 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3308 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.2138 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 178.5452 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.9562 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -1.2849 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 57.0654 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 175.4686 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -63.3569 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -124.0519 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -5.6487 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 115.5258 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -178.0677 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -60.9138 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 61.0185 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 178.1724 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.9138 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -56.1355 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 61.0185 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -178.0677 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 115.1563 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -63.8164 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -6.0181 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 175.0091 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -124.4214 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 56.6059 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.1468 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 1.0232 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.2138 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9561 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 -0.533335 1.260804 2.823852 2 6 0 -0.416205 1.441799 1.525534 3 1 0 -0.374677 2.058957 3.523809 4 1 0 -0.790558 0.304692 3.241479 5 1 0 -0.157536 2.415048 1.143623 6 6 0 -0.539322 0.558159 0.308680 7 1 0 -1.522335 0.094765 0.292268 8 1 0 -0.437821 1.146883 -0.595397 9 6 0 0.539322 -0.558159 0.308680 10 1 0 0.437821 -1.146883 -0.595397 11 1 0 1.522335 -0.094765 0.292268 12 6 0 0.416205 -1.441799 1.525534 13 6 0 0.103096 -2.719768 1.496094 14 1 0 0.587775 -0.956085 2.471380 15 1 0 0.015072 -3.302391 2.393292 16 1 0 -0.075878 -3.237891 0.571841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316095 0.000000 3 H 1.073388 2.091820 0.000000 4 H 1.074583 2.092276 1.824860 0.000000 5 H 2.072842 1.077023 2.416452 3.042256 0.000000 6 C 2.611481 1.508878 3.551980 2.954433 2.071455 7 H 2.957479 2.135174 3.951965 3.045884 2.823330 8 H 3.422479 2.141447 4.219446 3.944024 2.170482 9 C 3.284099 2.528557 4.245203 3.333827 3.165864 10 H 4.293176 3.453836 5.282558 4.282243 4.008240 11 H 3.531609 2.764040 4.322040 3.769202 3.137823 12 C 3.145047 3.001341 4.107785 2.729647 3.917947 13 C 4.244165 4.193946 5.213071 3.604489 5.153493 14 H 2.509127 2.766306 3.335326 2.020497 3.699049 15 H 4.616154 4.842142 5.493089 3.792032 5.854961 16 H 5.051641 4.787990 6.071244 4.493064 5.682369 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083630 1.752447 0.000000 9 C 1.552300 2.162639 2.163176 0.000000 10 H 2.163176 2.484321 2.455220 1.083630 0.000000 11 H 2.162639 3.050563 2.484321 1.086884 1.752447 12 C 2.528557 2.764040 3.453836 1.508878 2.141447 13 C 3.545060 3.465951 4.429211 2.504555 2.638247 14 H 2.870636 3.210199 3.857388 2.199537 3.076363 15 H 4.422307 4.280022 5.378978 3.485865 3.709069 16 H 3.833278 3.643761 4.551888 2.762008 2.449213 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 C 3.217774 1.316095 0.000000 14 H 2.522658 1.077023 2.072842 0.000000 15 H 4.120073 2.091820 1.073388 2.416452 0.000000 16 H 3.537185 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793553 -1.240908 -0.019278 2 6 0 -1.736274 0.073926 -0.013143 3 1 0 -2.648410 -1.772566 0.353174 4 1 0 -0.985474 -1.841267 -0.395182 5 1 0 -2.566428 0.642428 0.371081 6 6 0 -0.708290 1.100013 -0.421930 7 1 0 -0.447170 0.958362 -1.467430 8 1 0 -1.112318 2.099924 -0.316132 9 6 0 0.580485 0.982291 0.435295 10 1 0 1.276699 1.756005 0.133787 11 1 0 0.324669 1.156138 1.477241 12 6 0 1.215198 -0.378856 0.289925 13 6 0 2.396195 -0.602546 -0.246093 14 1 0 0.625464 -1.206646 0.646233 15 1 0 2.798034 -1.593591 -0.338372 16 1 0 3.012372 0.197700 -0.613053 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0479486 2.3102853 1.8152273 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8451551320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723387. 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. SCF Done: E(RHF) = -231.678588185 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17303 -11.16999 -11.16857 -11.16781 -11.15939 Alpha occ. eigenvalues -- -11.15502 -1.10108 -1.04557 -0.97970 -0.87622 Alpha occ. eigenvalues -- -0.76078 -0.74555 -0.65244 -0.65010 -0.60148 Alpha occ. eigenvalues -- -0.58316 -0.54340 -0.53805 -0.52409 -0.46672 Alpha occ. eigenvalues -- -0.44711 -0.36931 -0.35315 Alpha virt. eigenvalues -- 0.17694 0.19277 0.27585 0.29955 0.30789 Alpha virt. eigenvalues -- 0.32760 0.33596 0.35572 0.36057 0.37622 Alpha virt. eigenvalues -- 0.39711 0.41389 0.45162 0.50135 0.53040 Alpha virt. eigenvalues -- 0.59424 0.60377 0.84358 0.90286 0.93450 Alpha virt. eigenvalues -- 0.95482 0.98733 1.02115 1.04033 1.04968 Alpha virt. eigenvalues -- 1.08363 1.09863 1.12235 1.12500 1.14730 Alpha virt. eigenvalues -- 1.19705 1.23860 1.27771 1.31138 1.34103 Alpha virt. eigenvalues -- 1.34884 1.38266 1.40486 1.41268 1.43581 Alpha virt. eigenvalues -- 1.44850 1.47744 1.58347 1.65526 1.68368 Alpha virt. eigenvalues -- 1.74606 1.78197 1.99337 2.09787 2.39384 Alpha virt. eigenvalues -- 2.48595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201403 0.550555 0.398982 0.397857 -0.044562 -0.053841 2 C 0.550555 5.289899 -0.050028 -0.056206 0.401965 0.240549 3 H 0.398982 -0.050028 0.456831 -0.021325 -0.003176 0.001898 4 H 0.397857 -0.056206 -0.021325 0.469226 0.002535 -0.001372 5 H -0.044562 0.401965 -0.003176 0.002535 0.483664 -0.060521 6 C -0.053841 0.240549 0.001898 -0.001372 -0.060521 5.487266 7 H -0.000752 -0.048462 -0.000031 0.000593 0.002928 0.381863 8 H 0.001953 -0.042874 -0.000043 -0.000012 -0.004210 0.395031 9 C 0.000352 -0.092419 -0.000045 0.000424 0.003151 0.250790 10 H -0.000038 0.004099 0.000001 -0.000008 -0.000083 -0.039847 11 H 0.000803 -0.000527 -0.000003 0.000056 0.000263 -0.048263 12 C -0.009615 -0.002653 0.000144 -0.000446 -0.000003 -0.091271 13 C 0.000017 0.000235 0.000001 0.000335 0.000000 0.000786 14 H 0.000566 0.003177 0.000155 -0.000816 0.000011 -0.001031 15 H 0.000005 0.000004 0.000000 0.000013 0.000000 -0.000074 16 H -0.000005 -0.000001 0.000000 -0.000003 0.000000 0.000022 7 8 9 10 11 12 1 C -0.000752 0.001953 0.000352 -0.000038 0.000803 -0.009615 2 C -0.048462 -0.042874 -0.092419 0.004099 -0.000527 -0.002653 3 H -0.000031 -0.000043 -0.000045 0.000001 -0.000003 0.000144 4 H 0.000593 -0.000012 0.000424 -0.000008 0.000056 -0.000446 5 H 0.002928 -0.004210 0.003151 -0.000083 0.000263 -0.000003 6 C 0.381863 0.395031 0.250790 -0.039847 -0.048263 -0.091271 7 H 0.490614 -0.023691 -0.039745 -0.001481 0.003201 -0.000650 8 H -0.023691 0.492715 -0.040080 -0.001609 -0.001033 0.003807 9 C -0.039745 -0.040080 5.435281 0.390939 0.385644 0.274040 10 H -0.001481 -0.001609 0.390939 0.497302 -0.023302 -0.048657 11 H 0.003201 -0.001033 0.385644 -0.023302 0.506951 -0.047907 12 C -0.000650 0.003807 0.274040 -0.048657 -0.047907 5.309863 13 C 0.001050 -0.000035 -0.079842 0.001749 0.001145 0.538957 14 H 0.000331 -0.000047 -0.039245 0.002211 -0.000459 0.393873 15 H -0.000011 0.000001 0.002606 0.000054 -0.000063 -0.051987 16 H 0.000041 -0.000002 -0.001810 0.002241 0.000056 -0.055036 13 14 15 16 1 C 0.000017 0.000566 0.000005 -0.000005 2 C 0.000235 0.003177 0.000004 -0.000001 3 H 0.000001 0.000155 0.000000 0.000000 4 H 0.000335 -0.000816 0.000013 -0.000003 5 H 0.000000 0.000011 0.000000 0.000000 6 C 0.000786 -0.001031 -0.000074 0.000022 7 H 0.001050 0.000331 -0.000011 0.000041 8 H -0.000035 -0.000047 0.000001 -0.000002 9 C -0.079842 -0.039245 0.002606 -0.001810 10 H 0.001749 0.002211 0.000054 0.002241 11 H 0.001145 -0.000459 -0.000063 0.000056 12 C 0.538957 0.393873 -0.051987 -0.055036 13 C 5.198732 -0.040341 0.397269 0.399965 14 H -0.040341 0.443957 -0.001867 0.002198 15 H 0.397269 -0.001867 0.467963 -0.021832 16 H 0.399965 0.002198 -0.021832 0.471931 Mulliken charges: 1 1 C -0.443681 2 C -0.197312 3 H 0.216637 4 H 0.209151 5 H 0.218040 6 C -0.461986 7 H 0.234202 8 H 0.220129 9 C -0.450041 10 H 0.216430 11 H 0.223438 12 C -0.212462 13 C -0.420022 14 H 0.237325 15 H 0.207920 16 H 0.202233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017893 2 C 0.020728 6 C -0.007655 9 C -0.010173 12 C 0.024863 13 C -0.009869 Electronic spatial extent (au): = 714.1342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1658 Y= 0.4199 Z= 0.0569 Tot= 0.4550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0780 YY= -36.0884 ZZ= -41.3719 XY= -0.2628 XZ= -2.2565 YZ= -0.2508 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2319 YY= 2.7577 ZZ= -2.5258 XY= -0.2628 XZ= -2.2565 YZ= -0.2508 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1643 YYY= -2.0063 ZZZ= 0.1455 XYY= -0.8087 XXY= 0.1795 XXZ= -0.6551 XZZ= -0.0286 YZZ= 2.1664 YYZ= 0.2270 XYZ= 0.7493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -631.4129 YYYY= -248.9250 ZZZZ= -82.1350 XXXY= 1.5213 XXXZ= -27.6102 YYYX= -1.8156 YYYZ= -0.5667 ZZZX= -1.5784 ZZZY= -0.0038 XXYY= -136.0565 XXZZ= -132.4982 YYZZ= -59.5456 XXYZ= -2.1901 YYXZ= -3.9373 ZZXY= 0.0015 N-N= 2.208451551320D+02 E-N=-9.798944366763D+02 KE= 2.313103969589D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004861793 -0.011350302 -0.003875616 2 6 0.008757113 0.032130343 -0.018843540 3 1 -0.000133051 0.000887753 -0.002101109 4 1 -0.002600293 0.003693264 0.001698400 5 1 0.001623371 0.008654168 0.015576409 6 6 -0.008913031 -0.024254222 0.012258454 7 1 0.001559509 -0.001909456 -0.001993246 8 1 -0.000061947 0.001687130 0.003151245 9 6 0.000924623 -0.001137538 -0.001150307 10 1 0.000314436 -0.001430579 -0.000013538 11 1 -0.000789922 0.000258792 0.000404954 12 6 0.001944345 -0.002283365 0.001201857 13 6 -0.000086323 -0.000414031 -0.001307452 14 1 0.002451570 -0.004019903 -0.005102863 15 1 0.000152575 -0.000071886 0.000056467 16 1 -0.000281183 -0.000440168 0.000039884 ------------------------------------------------------------------- Cartesian Forces: Max 0.032130343 RMS 0.007757253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028957926 RMS 0.007386981 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 --- 0.00230 0.00649 0.00649 0.01716 0.01800 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05446 0.05446 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22001 0.27457 0.31463 0.31463 Eigenvalues --- 0.35175 0.35175 0.35559 0.35559 0.36356 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62914 0.62914 RFO step: Lambda=-2.11118891D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.21493936 RMS(Int)= 0.00924374 Iteration 2 RMS(Cart)= 0.01340167 RMS(Int)= 0.00133007 Iteration 3 RMS(Cart)= 0.00007830 RMS(Int)= 0.00132887 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00132887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48706 -0.00261 0.00000 -0.00402 -0.00402 2.48304 R2 2.02841 -0.00073 0.00000 -0.00188 -0.00188 2.02653 R3 2.03067 -0.00200 0.00000 -0.00517 -0.00517 2.02550 R4 2.03528 0.00269 0.00000 0.00698 0.00698 2.04226 R5 2.85137 0.01406 0.00000 0.04188 0.04188 2.89325 R6 2.05391 -0.00057 0.00000 -0.00152 -0.00152 2.05240 R7 2.04776 -0.00172 0.00000 -0.00456 -0.00456 2.04320 R8 2.93342 0.01008 0.00000 0.03408 0.03408 2.96750 R9 2.04776 0.00076 0.00000 0.00201 0.00201 2.04978 R10 2.05391 -0.00061 0.00000 -0.00164 -0.00164 2.05228 R11 2.85137 -0.00023 0.00000 -0.00069 -0.00069 2.85068 R12 2.48706 0.00098 0.00000 0.00150 0.00150 2.48856 R13 2.03528 -0.00590 0.00000 -0.01535 -0.01535 2.01993 R14 2.02841 0.00007 0.00000 0.00019 0.00019 2.02860 R15 2.03067 0.00022 0.00000 0.00058 0.00058 2.03125 A1 2.12690 -0.00482 0.00000 -0.02655 -0.02705 2.09984 A2 2.12593 0.00534 0.00000 0.02954 0.02904 2.15498 A3 2.03036 -0.00052 0.00000 -0.00285 -0.00335 2.02701 A4 2.08916 -0.00810 0.00000 -0.05796 -0.05824 2.03091 A5 2.35713 -0.01968 0.00000 -0.08146 -0.08178 2.27535 A6 1.83675 0.02780 0.00000 0.14016 0.13981 1.97655 A7 1.91310 -0.00423 0.00000 0.02554 0.02069 1.93379 A8 1.92520 -0.01297 0.00000 -0.08617 -0.08308 1.84212 A9 1.94384 0.02896 0.00000 0.12799 0.12612 2.06996 A10 1.87942 0.00398 0.00000 -0.01007 -0.01064 1.86878 A11 1.89849 -0.00722 0.00000 -0.00144 -0.00722 1.89127 A12 1.90246 -0.00929 0.00000 -0.05971 -0.05668 1.84577 A13 1.90246 -0.00595 0.00000 -0.03102 -0.02994 1.87251 A14 1.89849 -0.00510 0.00000 -0.00649 -0.00806 1.89042 A15 1.94384 0.02054 0.00000 0.09065 0.09032 2.03415 A16 1.87942 0.00285 0.00000 -0.00638 -0.00697 1.87245 A17 1.92520 -0.00840 0.00000 -0.04919 -0.04842 1.87677 A18 1.91310 -0.00450 0.00000 -0.00039 -0.00202 1.91108 A19 2.17734 -0.00179 0.00000 -0.00732 -0.00750 2.16984 A20 2.01655 0.00155 0.00000 0.00748 0.00730 2.02385 A21 2.08916 0.00026 0.00000 0.00039 0.00021 2.08936 A22 2.12690 -0.00031 0.00000 -0.00171 -0.00171 2.12519 A23 2.12593 0.00060 0.00000 0.00333 0.00333 2.12926 A24 2.03036 -0.00029 0.00000 -0.00162 -0.00162 2.02874 D1 -0.00373 -0.00075 0.00000 -0.02043 -0.01925 -0.02298 D2 3.11620 0.00153 0.00000 0.03523 0.03403 -3.13296 D3 3.14083 -0.00399 0.00000 -0.08156 -0.08036 3.06047 D4 -0.02243 -0.00171 0.00000 -0.02590 -0.02708 -0.04950 D5 0.99598 0.00015 0.00000 -0.08630 -0.08566 0.91032 D6 3.06250 -0.00541 0.00000 -0.13513 -0.13508 2.92743 D7 -1.10579 -0.00663 0.00000 -0.18373 -0.18685 -1.29264 D8 -2.16511 0.00197 0.00000 -0.03759 -0.03533 -2.20044 D9 -0.09859 -0.00360 0.00000 -0.08641 -0.08474 -0.18333 D10 2.01631 -0.00481 0.00000 -0.13501 -0.13652 1.87979 D11 -3.10787 0.00559 0.00000 0.10672 0.10751 -3.00036 D12 -1.06315 0.00282 0.00000 0.07812 0.07891 -0.98423 D13 1.04720 0.00680 0.00000 0.13052 0.13179 1.17898 D14 1.06497 -0.00264 0.00000 -0.00484 -0.00532 1.05965 D15 3.10969 -0.00541 0.00000 -0.03343 -0.03391 3.07578 D16 -1.06315 -0.00142 0.00000 0.01897 0.01896 -1.04419 D17 -0.97975 0.00185 0.00000 0.04138 0.04059 -0.93916 D18 1.06497 -0.00093 0.00000 0.01278 0.01200 1.07697 D19 -3.10787 0.00306 0.00000 0.06518 0.06487 -3.04300 D20 2.00986 -0.00156 0.00000 -0.04360 -0.04428 1.96557 D21 -1.11381 -0.00292 0.00000 -0.07929 -0.08003 -1.19384 D22 -0.10504 -0.00206 0.00000 -0.03151 -0.03096 -0.13600 D23 3.05448 -0.00342 0.00000 -0.06720 -0.06670 2.98778 D24 -2.17156 0.00228 0.00000 0.00632 0.00653 -2.16503 D25 0.98796 0.00092 0.00000 -0.02938 -0.02921 0.95875 D26 -3.12670 -0.00085 0.00000 -0.02119 -0.02115 3.13533 D27 0.01786 -0.00086 0.00000 -0.02135 -0.02132 -0.00346 D28 -0.00373 0.00057 0.00000 0.01595 0.01592 0.01219 D29 3.14083 0.00056 0.00000 0.01579 0.01575 -3.12661 Item Value Threshold Converged? Maximum Force 0.028958 0.000450 NO RMS Force 0.007387 0.000300 NO Maximum Displacement 0.636683 0.001800 NO RMS Displacement 0.214148 0.001200 NO Predicted change in Energy=-1.309084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650519 1.515244 2.820178 2 6 0 -0.397110 1.592023 1.533165 3 1 0 -0.505371 2.369290 3.452293 4 1 0 -1.054126 0.641610 3.292112 5 1 0 -0.064624 2.552536 1.165983 6 6 0 -0.529773 0.536923 0.431688 7 1 0 -1.521317 0.093810 0.439536 8 1 0 -0.430605 1.076570 -0.499964 9 6 0 0.529050 -0.621030 0.368497 10 1 0 0.351719 -1.170177 -0.549956 11 1 0 1.516962 -0.176333 0.292924 12 6 0 0.509765 -1.614937 1.503132 13 6 0 0.166026 -2.879849 1.376472 14 1 0 0.815391 -1.241955 2.457086 15 1 0 0.172474 -3.553615 2.212160 16 1 0 -0.133985 -3.296742 0.432237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313968 0.000000 3 H 1.072395 2.073382 0.000000 4 H 1.071848 2.104483 1.819799 0.000000 5 H 2.038531 1.080719 2.335605 3.025091 0.000000 6 C 2.583908 1.531042 3.533019 2.909972 2.195051 7 H 2.906238 2.168988 3.909816 2.942031 2.948731 8 H 3.356209 2.097720 4.158972 3.867533 2.255614 9 C 3.459160 2.666801 4.418352 3.556435 3.325650 10 H 4.424225 3.539758 5.411139 4.474423 4.120240 11 H 3.734490 2.885992 4.533391 4.034185 3.272670 12 C 3.588719 3.332854 4.550142 3.276921 4.220358 13 C 4.697646 4.509913 5.684476 4.190360 5.441351 14 H 3.143705 3.217953 3.971894 2.782118 4.103600 15 H 5.171106 5.221403 6.089188 4.502306 6.199659 16 H 5.396692 5.018098 6.431375 4.953399 5.895527 6 7 8 9 10 6 C 0.000000 7 H 1.086081 0.000000 8 H 1.081216 1.743023 0.000000 9 C 1.570335 2.172568 2.134715 0.000000 10 H 2.157508 2.466784 2.379580 1.084696 0.000000 11 H 2.171891 3.053787 2.447745 1.086018 1.748132 12 C 2.618994 2.859432 3.484379 1.508515 2.106647 13 C 3.612628 3.545085 4.419302 2.500013 2.582361 14 H 3.012658 3.363776 3.958814 2.197667 3.043427 15 H 4.516163 4.394865 5.399809 3.482283 3.652696 16 H 3.854041 3.663412 4.481388 2.757375 2.392257 11 12 13 14 15 11 H 0.000000 12 C 2.132752 0.000000 13 C 3.210623 1.316891 0.000000 14 H 2.512240 1.068902 2.066905 0.000000 15 H 4.110614 2.091640 1.073488 2.411867 0.000000 16 H 3.532986 2.095161 1.074889 3.037018 1.824288 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.100003 -1.133839 -0.052182 2 6 0 -1.876593 0.157154 0.047500 3 1 0 -3.009472 -1.556649 0.327463 4 1 0 -1.435117 -1.812218 -0.548758 5 1 0 -2.659511 0.745824 0.504077 6 6 0 -0.682446 0.995606 -0.416289 7 1 0 -0.464600 0.809996 -1.463984 8 1 0 -1.002726 2.025187 -0.336216 9 6 0 0.660552 0.902734 0.392218 10 1 0 1.325152 1.666009 0.001981 11 1 0 0.453296 1.154316 1.428165 12 6 0 1.394763 -0.413625 0.330974 13 6 0 2.561248 -0.586661 -0.255175 14 1 0 0.919103 -1.237749 0.817922 15 1 0 3.050384 -1.542131 -0.269319 16 1 0 3.078365 0.219204 -0.743600 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7227228 1.9306255 1.6186524 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8236496658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.004681 -0.004198 0.015638 Ang= 1.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.684080883 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006376268 -0.005133788 0.000610975 2 6 0.009366974 0.002739228 -0.008971879 3 1 -0.000133798 0.000288463 0.001295755 4 1 0.001973527 -0.003260752 0.000213342 5 1 0.002853141 -0.003356324 0.000316297 6 6 -0.003923466 -0.003054332 0.004391837 7 1 0.001090125 0.000090887 0.002616339 8 1 -0.002276961 -0.001159770 -0.003739022 9 6 0.001145322 0.003877817 0.000045691 10 1 -0.000376541 0.002572490 -0.001937285 11 1 0.000062190 0.000256290 0.000916117 12 6 -0.003481417 0.003341404 -0.000346530 13 6 -0.000338483 0.000506447 -0.000116136 14 1 0.000337315 0.002137432 0.004760203 15 1 0.000274772 0.000002163 -0.000094582 16 1 -0.000196433 0.000152345 0.000038877 ------------------------------------------------------------------- Cartesian Forces: Max 0.009366974 RMS 0.002995125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019896763 RMS 0.004926466 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= -5.49D-03 DEPred=-1.31D-02 R= 4.20D-01 Trust test= 4.20D-01 RLast= 4.77D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00648 0.00702 0.01707 0.01738 Eigenvalues --- 0.03198 0.03199 0.03201 0.03228 0.03630 Eigenvalues --- 0.04137 0.05362 0.05499 0.09921 0.10214 Eigenvalues --- 0.13189 0.13474 0.14111 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.18862 0.22000 Eigenvalues --- 0.22069 0.26567 0.30109 0.31461 0.35054 Eigenvalues --- 0.35174 0.35232 0.35557 0.35750 0.36356 Eigenvalues --- 0.36628 0.36657 0.36798 0.36805 0.40254 Eigenvalues --- 0.62914 0.63080 RFO step: Lambda=-3.17698481D-03 EMin= 2.36485598D-03 Quartic linear search produced a step of -0.31643. Iteration 1 RMS(Cart)= 0.13634162 RMS(Int)= 0.00369585 Iteration 2 RMS(Cart)= 0.00616727 RMS(Int)= 0.00025215 Iteration 3 RMS(Cart)= 0.00001351 RMS(Int)= 0.00025208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48304 0.00343 0.00127 0.00165 0.00292 2.48596 R2 2.02653 0.00098 0.00059 0.00085 0.00145 2.02798 R3 2.02550 0.00201 0.00164 0.00112 0.00275 2.02825 R4 2.04226 -0.00221 -0.00221 -0.00062 -0.00283 2.03943 R5 2.89325 -0.01005 -0.01325 -0.00073 -0.01398 2.87927 R6 2.05240 -0.00101 0.00048 -0.00270 -0.00222 2.05017 R7 2.04320 0.00243 0.00144 0.00235 0.00379 2.04699 R8 2.96750 -0.01134 -0.01078 -0.01099 -0.02178 2.94573 R9 2.04978 0.00040 -0.00064 0.00177 0.00113 2.05091 R10 2.05228 0.00010 0.00052 -0.00063 -0.00011 2.05217 R11 2.85068 -0.00081 0.00022 -0.00208 -0.00186 2.84882 R12 2.48856 -0.00055 -0.00048 0.00017 -0.00031 2.48826 R13 2.01993 0.00509 0.00486 0.00179 0.00665 2.02658 R14 2.02860 -0.00007 -0.00006 -0.00004 -0.00010 2.02850 R15 2.03125 -0.00004 -0.00018 0.00022 0.00004 2.03128 A1 2.09984 0.00215 0.00856 -0.00343 0.00499 2.10483 A2 2.15498 -0.00234 -0.00919 0.00458 -0.00476 2.15022 A3 2.02701 0.00031 0.00106 0.00018 0.00109 2.02810 A4 2.03091 0.00957 0.01843 0.00335 0.02174 2.05266 A5 2.27535 -0.01688 0.02588 -0.09132 -0.06548 2.20987 A6 1.97655 0.00733 -0.04424 0.08837 0.04410 2.02065 A7 1.93379 0.00439 -0.00655 -0.00431 -0.01019 1.92359 A8 1.84212 0.00835 0.02629 0.00924 0.03498 1.87710 A9 2.06996 -0.01990 -0.03991 -0.00433 -0.04408 2.02588 A10 1.86878 -0.00258 0.00337 0.00509 0.00866 1.87744 A11 1.89127 0.00649 0.00228 -0.00386 -0.00069 1.89058 A12 1.84577 0.00447 0.01794 -0.00004 0.01743 1.86321 A13 1.87251 0.00192 0.00948 -0.00735 0.00204 1.87455 A14 1.89042 0.00405 0.00255 -0.00402 -0.00128 1.88914 A15 2.03415 -0.01407 -0.02858 -0.00282 -0.03142 2.00273 A16 1.87245 -0.00159 0.00221 0.00577 0.00810 1.88055 A17 1.87677 0.00706 0.01532 0.01346 0.02860 1.90537 A18 1.91108 0.00333 0.00064 -0.00412 -0.00336 1.90773 A19 2.16984 -0.00054 0.00237 -0.00527 -0.00290 2.16694 A20 2.02385 0.00020 -0.00231 0.00407 0.00176 2.02561 A21 2.08936 0.00035 -0.00007 0.00134 0.00127 2.09064 A22 2.12519 0.00002 0.00054 -0.00073 -0.00019 2.12500 A23 2.12926 -0.00010 -0.00105 0.00115 0.00010 2.12936 A24 2.02874 0.00008 0.00051 -0.00042 0.00009 2.02882 D1 -0.02298 0.00039 0.00609 0.01179 0.01738 -0.00561 D2 -3.13296 -0.00040 -0.01077 -0.00694 -0.01721 3.13302 D3 3.06047 0.00290 0.02543 0.04030 0.06523 3.12570 D4 -0.04950 0.00211 0.00857 0.02157 0.03064 -0.01886 D5 0.91032 -0.00280 0.02711 -0.02747 -0.00026 0.91006 D6 2.92743 0.00095 0.04274 -0.01847 0.02447 2.95190 D7 -1.29264 0.00103 0.05913 -0.01405 0.04578 -1.24685 D8 -2.20044 -0.00362 0.01118 -0.04461 -0.03401 -2.23445 D9 -0.18333 0.00012 0.02681 -0.03562 -0.00928 -0.19261 D10 1.87979 0.00021 0.04320 -0.03120 0.01203 1.89182 D11 -3.00036 -0.00219 -0.03402 -0.05390 -0.08800 -3.08836 D12 -0.98423 -0.00102 -0.02497 -0.05298 -0.07812 -1.06236 D13 1.17898 -0.00357 -0.04170 -0.06388 -0.10580 1.07318 D14 1.05965 0.00212 0.00168 -0.04057 -0.03880 1.02085 D15 3.07578 0.00329 0.01073 -0.03965 -0.02893 3.04685 D16 -1.04419 0.00074 -0.00600 -0.05056 -0.05661 -1.10080 D17 -0.93916 -0.00012 -0.01284 -0.04463 -0.05724 -0.99640 D18 1.07697 0.00105 -0.00380 -0.04371 -0.04737 1.02960 D19 -3.04300 -0.00150 -0.02053 -0.05461 -0.07505 -3.11804 D20 1.96557 0.00024 0.01401 0.01697 0.03103 1.99660 D21 -1.19384 0.00072 0.02532 0.02641 0.05179 -1.14204 D22 -0.13600 0.00163 0.00980 0.01808 0.02785 -0.10815 D23 2.98778 0.00211 0.02111 0.02752 0.04862 3.03640 D24 -2.16503 -0.00212 -0.00207 0.00601 0.00390 -2.16113 D25 0.95875 -0.00164 0.00924 0.01545 0.02467 0.98341 D26 3.13533 0.00001 0.00669 -0.00063 0.00605 3.14138 D27 -0.00346 0.00005 0.00675 0.00014 0.00687 0.00341 D28 0.01219 -0.00049 -0.00504 -0.01043 -0.01545 -0.00326 D29 -3.12661 -0.00045 -0.00498 -0.00966 -0.01463 -3.14124 Item Value Threshold Converged? Maximum Force 0.019897 0.000450 NO RMS Force 0.004926 0.000300 NO Maximum Displacement 0.501723 0.001800 NO RMS Displacement 0.138877 0.001200 NO Predicted change in Energy=-2.168216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630985 1.334296 2.783142 2 6 0 -0.370427 1.557981 1.513238 3 1 0 -0.479396 2.103790 3.515654 4 1 0 -1.008623 0.398866 3.149673 5 1 0 -0.007455 2.537509 1.242142 6 6 0 -0.524502 0.567526 0.365743 7 1 0 -1.520216 0.136816 0.373466 8 1 0 -0.414344 1.119901 -0.559522 9 6 0 0.512238 -0.595679 0.320802 10 1 0 0.308469 -1.177806 -0.572207 11 1 0 1.503124 -0.163960 0.215578 12 6 0 0.490624 -1.507064 1.521449 13 6 0 0.144175 -2.776712 1.479691 14 1 0 0.778114 -1.063734 2.454664 15 1 0 0.142852 -3.391161 2.359869 16 1 0 -0.149688 -3.257202 0.564158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315515 0.000000 3 H 1.073161 2.078329 0.000000 4 H 1.073305 2.104461 1.822303 0.000000 5 H 2.052119 1.079221 2.362139 3.035590 0.000000 6 C 2.538324 1.523642 3.504865 2.830739 2.217261 7 H 2.833943 2.154253 3.850408 2.835088 2.967553 8 H 3.356531 2.119004 4.192771 3.825073 2.328339 9 C 3.330897 2.615196 4.298552 3.362238 3.306934 10 H 4.295533 3.506353 5.300964 4.251237 4.146714 11 H 3.659450 2.856430 4.468062 3.903147 3.260922 12 C 3.305027 3.183705 4.237459 2.920860 4.084687 13 C 4.381808 4.365260 5.324780 3.768564 5.321688 14 H 2.800715 3.013107 3.569347 2.411362 3.880242 15 H 4.807071 5.047202 5.649559 4.039059 6.034984 16 H 5.122244 4.912785 6.128643 4.559549 5.835971 6 7 8 9 10 6 C 0.000000 7 H 1.084904 0.000000 8 H 1.083221 1.749250 0.000000 9 C 1.558812 2.161063 2.139331 0.000000 10 H 2.149367 2.442666 2.408750 1.085293 0.000000 11 H 2.160761 3.042364 2.434289 1.085959 1.753765 12 C 2.582646 2.839663 3.471362 1.507529 2.127202 13 C 3.587748 3.533070 4.433275 2.497078 2.606488 14 H 2.953203 3.324910 3.908392 2.200711 3.065212 15 H 4.482533 4.377011 5.402129 3.479793 3.677423 16 H 3.848168 3.665252 4.526779 2.753375 2.413528 11 12 13 14 15 11 H 0.000000 12 C 2.129409 0.000000 13 C 3.204870 1.316729 0.000000 14 H 2.519670 1.072419 2.070445 0.000000 15 H 4.106476 2.091343 1.073435 2.414428 0.000000 16 H 3.524406 2.095086 1.074908 3.040745 1.824309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871970 -1.203292 -0.069572 2 6 0 -1.834567 0.104987 0.063049 3 1 0 -2.700160 -1.767769 0.314018 4 1 0 -1.102981 -1.766147 -0.563366 5 1 0 -2.664215 0.580945 0.562915 6 6 0 -0.727899 1.035806 -0.416894 7 1 0 -0.515931 0.856619 -1.465693 8 1 0 -1.093125 2.051541 -0.326007 9 6 0 0.614410 0.968600 0.372780 10 1 0 1.276260 1.718996 -0.047604 11 1 0 0.415871 1.242980 1.404577 12 6 0 1.301099 -0.372977 0.337133 13 6 0 2.463804 -0.593233 -0.240258 14 1 0 0.784076 -1.179789 0.818613 15 1 0 2.918306 -1.565697 -0.242329 16 1 0 3.012641 0.188979 -0.732547 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3366374 2.1410679 1.7339167 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6724030145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.001781 0.001143 -0.014742 Ang= 1.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723143. 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. SCF Done: E(RHF) = -231.687041409 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002429873 -0.000214459 0.002010449 2 6 0.005959692 -0.000855570 -0.002825702 3 1 -0.000411137 -0.000052301 0.001116190 4 1 -0.000676334 -0.000162907 -0.001082865 5 1 0.000516110 -0.002869092 -0.001186743 6 6 -0.003072554 0.000560501 0.002035456 7 1 0.000272152 0.000287104 0.001231145 8 1 -0.002318679 -0.000633881 -0.001688597 9 6 0.002436169 0.003397076 0.000325045 10 1 0.001012481 0.000329057 0.000045027 11 1 0.000412535 -0.000123656 0.000036257 12 6 -0.002756679 0.000095734 -0.000898186 13 6 -0.000091470 -0.000193066 0.000255363 14 1 0.001067700 0.000479804 0.000534690 15 1 0.000064294 -0.000146585 0.000005502 16 1 0.000015594 0.000102240 0.000086970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959692 RMS 0.001584664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006339906 RMS 0.001520423 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= -2.96D-03 DEPred=-2.17D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 5.0454D-01 8.0850D-01 Trust test= 1.37D+00 RLast= 2.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00634 0.00701 0.01704 0.01762 Eigenvalues --- 0.03196 0.03199 0.03199 0.03327 0.03846 Eigenvalues --- 0.04248 0.05403 0.05533 0.09684 0.09846 Eigenvalues --- 0.12947 0.13086 0.15473 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16373 0.18908 0.22006 Eigenvalues --- 0.22184 0.24695 0.29087 0.31462 0.31772 Eigenvalues --- 0.35167 0.35179 0.35554 0.35579 0.36344 Eigenvalues --- 0.36542 0.36657 0.36794 0.36804 0.36900 Eigenvalues --- 0.62877 0.62929 RFO step: Lambda=-2.82449043D-03 EMin= 2.35347609D-03 Quartic linear search produced a step of 0.08904. Iteration 1 RMS(Cart)= 0.07721864 RMS(Int)= 0.00426720 Iteration 2 RMS(Cart)= 0.00789462 RMS(Int)= 0.00011712 Iteration 3 RMS(Cart)= 0.00003816 RMS(Int)= 0.00011541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48596 0.00274 0.00026 0.00514 0.00540 2.49136 R2 2.02798 0.00067 0.00013 0.00215 0.00228 2.03026 R3 2.02825 0.00001 0.00025 0.00036 0.00061 2.02886 R4 2.03943 -0.00213 -0.00025 -0.00682 -0.00707 2.03236 R5 2.87927 -0.00388 -0.00125 -0.01551 -0.01676 2.86251 R6 2.05017 -0.00035 -0.00020 -0.00128 -0.00148 2.04869 R7 2.04699 0.00088 0.00034 0.00314 0.00348 2.05047 R8 2.94573 -0.00151 -0.00194 -0.00855 -0.01049 2.93524 R9 2.05091 -0.00040 0.00010 -0.00118 -0.00108 2.04982 R10 2.05217 0.00032 -0.00001 0.00103 0.00102 2.05319 R11 2.84882 -0.00019 -0.00017 -0.00082 -0.00099 2.84783 R12 2.48826 0.00022 -0.00003 0.00033 0.00031 2.48856 R13 2.02658 0.00095 0.00059 0.00373 0.00432 2.03090 R14 2.02850 0.00009 -0.00001 0.00025 0.00024 2.02874 R15 2.03128 -0.00012 0.00000 -0.00038 -0.00038 2.03091 A1 2.10483 0.00202 0.00044 0.01457 0.01495 2.11978 A2 2.15022 -0.00209 -0.00042 -0.01527 -0.01576 2.13446 A3 2.02810 0.00007 0.00010 0.00051 0.00054 2.02863 A4 2.05266 0.00346 0.00194 0.02404 0.02573 2.07839 A5 2.20987 -0.00289 -0.00583 -0.01839 -0.02446 2.18541 A6 2.02065 -0.00057 0.00393 -0.00555 -0.00185 2.01881 A7 1.92359 0.00088 -0.00091 -0.00240 -0.00340 1.92019 A8 1.87710 0.00291 0.00311 0.02307 0.02630 1.90340 A9 2.02588 -0.00634 -0.00392 -0.03798 -0.04190 1.98398 A10 1.87744 -0.00131 0.00077 -0.00369 -0.00306 1.87438 A11 1.89058 0.00321 -0.00006 0.01864 0.01823 1.90881 A12 1.86321 0.00086 0.00155 0.00435 0.00615 1.86935 A13 1.87455 0.00098 0.00018 0.00520 0.00541 1.87996 A14 1.88914 0.00117 -0.00011 0.00818 0.00802 1.89716 A15 2.00273 -0.00293 -0.00280 -0.01891 -0.02171 1.98103 A16 1.88055 -0.00069 0.00072 -0.00254 -0.00188 1.87867 A17 1.90537 0.00075 0.00255 0.00466 0.00722 1.91259 A18 1.90773 0.00082 -0.00030 0.00414 0.00382 1.91155 A19 2.16694 0.00063 -0.00026 0.00304 0.00275 2.16968 A20 2.02561 -0.00065 0.00016 -0.00383 -0.00371 2.02189 A21 2.09064 0.00002 0.00011 0.00084 0.00092 2.09155 A22 2.12500 0.00016 -0.00002 0.00107 0.00106 2.12606 A23 2.12936 -0.00013 0.00001 -0.00091 -0.00090 2.12845 A24 2.02882 -0.00003 0.00001 -0.00017 -0.00016 2.02866 D1 -0.00561 -0.00022 0.00155 -0.01615 -0.01479 -0.02039 D2 3.13302 0.00059 -0.00153 0.02765 0.02630 -3.12386 D3 3.12570 -0.00102 0.00581 -0.03821 -0.03258 3.09312 D4 -0.01886 -0.00021 0.00273 0.00560 0.00851 -0.01035 D5 0.91006 -0.00209 -0.00002 -0.20201 -0.20176 0.70830 D6 2.95190 -0.00150 0.00218 -0.19447 -0.19203 2.75987 D7 -1.24685 -0.00230 0.00408 -0.19609 -0.19216 -1.43901 D8 -2.23445 -0.00129 -0.00303 -0.15886 -0.16188 -2.39633 D9 -0.19261 -0.00070 -0.00083 -0.15133 -0.15214 -0.34475 D10 1.89182 -0.00150 0.00107 -0.15294 -0.15227 1.73955 D11 -3.08836 -0.00035 -0.00784 0.05646 0.04857 -3.03979 D12 -1.06236 -0.00006 -0.00696 0.06036 0.05337 -1.00899 D13 1.07318 -0.00012 -0.00942 0.05899 0.04952 1.12270 D14 1.02085 0.00052 -0.00346 0.07241 0.06901 1.08986 D15 3.04685 0.00081 -0.00258 0.07631 0.07382 3.12067 D16 -1.10080 0.00075 -0.00504 0.07494 0.06997 -1.03083 D17 -0.99640 0.00002 -0.00510 0.06530 0.06018 -0.93622 D18 1.02960 0.00031 -0.00422 0.06921 0.06498 1.09458 D19 -3.11804 0.00025 -0.00668 0.06783 0.06113 -3.05691 D20 1.99660 -0.00019 0.00276 -0.02472 -0.02199 1.97461 D21 -1.14204 -0.00050 0.00461 -0.04057 -0.03598 -1.17803 D22 -0.10815 -0.00003 0.00248 -0.02210 -0.01960 -0.12775 D23 3.03640 -0.00034 0.00433 -0.03795 -0.03359 3.00281 D24 -2.16113 -0.00009 0.00035 -0.02411 -0.02377 -2.18490 D25 0.98341 -0.00040 0.00220 -0.03996 -0.03776 0.94565 D26 3.14138 -0.00024 0.00054 -0.01090 -0.01037 3.13101 D27 0.00341 -0.00018 0.00061 -0.00892 -0.00832 -0.00491 D28 -0.00326 0.00008 -0.00138 0.00550 0.00414 0.00087 D29 -3.14124 0.00014 -0.00130 0.00748 0.00619 -3.13505 Item Value Threshold Converged? Maximum Force 0.006340 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.346412 0.001800 NO RMS Displacement 0.077429 0.001200 NO Predicted change in Energy=-1.705247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673609 1.343471 2.772001 2 6 0 -0.306913 1.529164 1.519340 3 1 0 -0.489895 2.086480 3.525958 4 1 0 -1.191937 0.459736 3.092978 5 1 0 0.169747 2.453602 1.245723 6 6 0 -0.541964 0.551641 0.386318 7 1 0 -1.530432 0.114738 0.472153 8 1 0 -0.504664 1.086857 -0.556823 9 6 0 0.517375 -0.581805 0.310632 10 1 0 0.319911 -1.158731 -0.586465 11 1 0 1.500919 -0.132764 0.203471 12 6 0 0.508219 -1.494093 1.510095 13 6 0 0.157028 -2.762812 1.475158 14 1 0 0.823749 -1.051963 2.437430 15 1 0 0.174576 -3.379302 2.353890 16 1 0 -0.158152 -3.240851 0.565685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318373 0.000000 3 H 1.074367 2.090597 0.000000 4 H 1.073628 2.098399 1.823905 0.000000 5 H 2.067164 1.075480 2.401952 3.040071 0.000000 6 C 2.517103 1.514774 3.495108 2.785124 2.205123 7 H 2.744673 2.143408 3.781033 2.665019 2.993210 8 H 3.342973 2.131947 4.203399 3.766520 2.360507 9 C 3.344169 2.568387 4.297983 3.427536 3.195142 10 H 4.304346 3.471614 5.300868 4.294580 4.053198 11 H 3.674941 2.785996 4.464001 3.993968 3.089919 12 C 3.322784 3.131231 4.228527 3.035374 3.970989 13 C 4.385580 4.317203 5.304707 3.849917 5.221472 14 H 2.844666 2.963697 3.572168 2.603453 3.759903 15 H 4.816515 5.002133 5.629391 4.141476 5.937240 16 H 5.113662 4.866686 6.103583 4.598942 5.744281 6 7 8 9 10 6 C 0.000000 7 H 1.084122 0.000000 8 H 1.085064 1.748144 0.000000 9 C 1.553263 2.169049 2.140438 0.000000 10 H 2.148140 2.483176 2.392377 1.084721 0.000000 11 H 2.162224 3.053283 2.467364 1.086499 1.752537 12 C 2.559450 2.796741 3.458235 1.507006 2.131547 13 C 3.558055 3.483365 4.403037 2.498552 2.617231 14 H 2.940030 3.281109 3.912133 2.199587 3.067441 15 H 4.453884 4.319294 5.374030 3.481150 3.687512 16 H 3.816082 3.626552 4.484324 2.755344 2.427184 11 12 13 14 15 11 H 0.000000 12 C 2.132120 0.000000 13 C 3.215647 1.316891 0.000000 14 H 2.508796 1.074703 2.073038 0.000000 15 H 4.113818 2.092205 1.073563 2.417625 0.000000 16 H 3.541740 2.094547 1.074710 3.042826 1.824158 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900349 -1.179465 -0.087290 2 6 0 -1.793742 0.117992 0.120911 3 1 0 -2.703987 -1.751421 0.338499 4 1 0 -1.210293 -1.719480 -0.707680 5 1 0 -2.539612 0.615101 0.715232 6 6 0 -0.711511 1.008790 -0.453365 7 1 0 -0.510766 0.732643 -1.482328 8 1 0 -1.062051 2.035669 -0.455578 9 6 0 0.614152 0.980303 0.355604 10 1 0 1.278772 1.722328 -0.073696 11 1 0 0.404245 1.279045 1.378919 12 6 0 1.291143 -0.366078 0.352800 13 6 0 2.446455 -0.614880 -0.228193 14 1 0 0.775978 -1.150622 0.876332 15 1 0 2.897502 -1.588599 -0.197085 16 1 0 2.993317 0.145366 -0.755421 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3437005 2.1572899 1.7577823 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2759278087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008239 -0.000856 0.004508 Ang= 1.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723157. 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. SCF Done: E(RHF) = -231.689223468 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001392089 0.002404075 -0.001532305 2 6 -0.001973613 0.001235691 0.000811761 3 1 0.000586425 -0.000667686 -0.000151268 4 1 0.000076042 -0.000604847 -0.000361903 5 1 0.003188269 -0.000827091 0.000847009 6 6 -0.001364161 0.000557878 0.000226521 7 1 0.001040310 -0.001737261 0.000732733 8 1 -0.001611524 0.000824213 0.000564741 9 6 0.000477995 0.000170159 -0.001367265 10 1 0.001031289 -0.000869299 0.000113009 11 1 -0.000254522 0.000161719 0.000182456 12 6 0.000990638 -0.000926878 0.000265566 13 6 -0.000109218 0.000262543 0.000167446 14 1 -0.000451328 -0.000042571 -0.000470550 15 1 -0.000317105 0.000125069 0.000065526 16 1 0.000082593 -0.000065714 -0.000093478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188269 RMS 0.000980587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002104442 RMS 0.000721998 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.18D-03 DEPred=-1.71D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 8.4853D-01 1.4534D+00 Trust test= 1.28D+00 RLast= 4.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00265 0.00663 0.01713 0.02074 Eigenvalues --- 0.03199 0.03199 0.03237 0.03460 0.04044 Eigenvalues --- 0.04391 0.05422 0.05551 0.09428 0.09541 Eigenvalues --- 0.12853 0.13528 0.15329 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16801 0.19072 0.21987 Eigenvalues --- 0.22360 0.24878 0.30212 0.31459 0.34860 Eigenvalues --- 0.35164 0.35199 0.35577 0.35680 0.36493 Eigenvalues --- 0.36656 0.36720 0.36803 0.36847 0.40867 Eigenvalues --- 0.62924 0.64862 RFO step: Lambda=-2.22254661D-03 EMin= 2.21286969D-03 Quartic linear search produced a step of 0.92161. Iteration 1 RMS(Cart)= 0.08935891 RMS(Int)= 0.04552742 Iteration 2 RMS(Cart)= 0.07589969 RMS(Int)= 0.00337022 Iteration 3 RMS(Cart)= 0.00446615 RMS(Int)= 0.00021861 Iteration 4 RMS(Cart)= 0.00000832 RMS(Int)= 0.00021848 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49136 -0.00190 0.00498 -0.00409 0.00089 2.49225 R2 2.03026 -0.00047 0.00210 -0.00166 0.00044 2.03070 R3 2.02886 0.00035 0.00056 0.00236 0.00292 2.03179 R4 2.03236 0.00049 -0.00652 0.00155 -0.00497 2.02739 R5 2.86251 0.00078 -0.01544 -0.00007 -0.01551 2.84700 R6 2.04869 -0.00019 -0.00136 -0.00135 -0.00271 2.04598 R7 2.05047 -0.00014 0.00321 0.00036 0.00357 2.05404 R8 2.93524 0.00191 -0.00966 0.00444 -0.00523 2.93001 R9 2.04982 0.00018 -0.00100 0.00113 0.00014 2.04996 R10 2.05319 -0.00018 0.00094 -0.00086 0.00008 2.05327 R11 2.84783 0.00034 -0.00091 0.00122 0.00030 2.84813 R12 2.48856 -0.00022 0.00028 -0.00069 -0.00040 2.48816 R13 2.03090 -0.00056 0.00398 -0.00039 0.00359 2.03448 R14 2.02874 -0.00002 0.00022 -0.00015 0.00008 2.02882 R15 2.03091 0.00008 -0.00035 0.00038 0.00003 2.03094 A1 2.11978 0.00043 0.01378 0.00545 0.01895 2.13873 A2 2.13446 -0.00077 -0.01452 -0.00816 -0.02296 2.11150 A3 2.02863 0.00036 0.00049 0.00402 0.00425 2.03288 A4 2.07839 -0.00006 0.02372 0.00563 0.02880 2.10719 A5 2.18541 -0.00070 -0.02254 -0.01934 -0.04243 2.14298 A6 2.01881 0.00079 -0.00170 0.01639 0.01414 2.03294 A7 1.92019 0.00093 -0.00314 0.00826 0.00469 1.92488 A8 1.90340 -0.00067 0.02424 -0.00109 0.02345 1.92685 A9 1.98398 -0.00052 -0.03862 -0.01754 -0.05617 1.92781 A10 1.87438 0.00004 -0.00282 0.00647 0.00325 1.87763 A11 1.90881 -0.00059 0.01680 -0.00811 0.00799 1.91680 A12 1.86935 0.00082 0.00567 0.01342 0.01953 1.88888 A13 1.87996 0.00144 0.00498 0.02140 0.02646 1.90642 A14 1.89716 -0.00032 0.00739 -0.00679 0.00032 1.89748 A15 1.98103 -0.00062 -0.02001 -0.01393 -0.03394 1.94709 A16 1.87867 -0.00024 -0.00173 0.00032 -0.00155 1.87712 A17 1.91259 -0.00068 0.00665 0.00136 0.00828 1.92087 A18 1.91155 0.00045 0.00352 -0.00147 0.00182 1.91337 A19 2.16968 0.00021 0.00253 0.00071 0.00310 2.17278 A20 2.02189 -0.00022 -0.00342 -0.00118 -0.00474 2.01715 A21 2.09155 0.00001 0.00084 0.00086 0.00156 2.09311 A22 2.12606 -0.00004 0.00097 -0.00045 0.00052 2.12657 A23 2.12845 0.00002 -0.00083 0.00020 -0.00064 2.12781 A24 2.02866 0.00002 -0.00015 0.00029 0.00014 2.02880 D1 -0.02039 -0.00023 -0.01363 0.01327 -0.00038 -0.02078 D2 -3.12386 -0.00110 0.02424 -0.07599 -0.05172 3.10761 D3 3.09312 0.00066 -0.03003 0.07123 0.04117 3.13429 D4 -0.01035 -0.00021 0.00784 -0.01803 -0.01016 -0.02051 D5 0.70830 -0.00127 -0.18595 -0.15165 -0.33742 0.37088 D6 2.75987 -0.00107 -0.17698 -0.13966 -0.31635 2.44352 D7 -1.43901 -0.00083 -0.17709 -0.13470 -0.31220 -1.75120 D8 -2.39633 -0.00210 -0.14919 -0.23802 -0.38707 -2.78340 D9 -0.34475 -0.00190 -0.14022 -0.22603 -0.36600 -0.71076 D10 1.73955 -0.00166 -0.14033 -0.22107 -0.36184 1.37770 D11 -3.03979 0.00029 0.04476 -0.00020 0.04450 -2.99530 D12 -1.00899 0.00061 0.04918 0.00808 0.05731 -0.95168 D13 1.12270 0.00054 0.04563 -0.00810 0.03770 1.16039 D14 1.08986 -0.00010 0.06360 0.00762 0.07117 1.16103 D15 3.12067 0.00021 0.06803 0.01591 0.08399 -3.07853 D16 -1.03083 0.00014 0.06448 -0.00027 0.06437 -0.96646 D17 -0.93622 -0.00030 0.05546 -0.00310 0.05214 -0.88407 D18 1.09458 0.00002 0.05989 0.00518 0.06496 1.15954 D19 -3.05691 -0.00005 0.05634 -0.01100 0.04534 -3.01157 D20 1.97461 0.00027 -0.02027 0.01025 -0.01006 1.96455 D21 -1.17803 0.00067 -0.03316 0.05248 0.01926 -1.15877 D22 -0.12775 -0.00067 -0.01806 -0.00878 -0.02683 -0.15458 D23 3.00281 -0.00027 -0.03096 0.03345 0.00248 3.00529 D24 -2.18490 -0.00023 -0.02190 -0.00911 -0.03095 -2.21585 D25 0.94565 0.00017 -0.03480 0.03313 -0.00164 0.94402 D26 3.13101 0.00050 -0.00956 0.03485 0.02531 -3.12687 D27 -0.00491 0.00030 -0.00767 0.02567 0.01802 0.01311 D28 0.00087 0.00009 0.00381 -0.00896 -0.00517 -0.00429 D29 -3.13505 -0.00011 0.00571 -0.01814 -0.01245 3.13569 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.634402 0.001800 NO RMS Displacement 0.148100 0.001200 NO Predicted change in Energy=-2.450759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767491 1.393785 2.743583 2 6 0 -0.227570 1.473863 1.542993 3 1 0 -0.490955 2.051926 3.546793 4 1 0 -1.507306 0.646885 2.969007 5 1 0 0.505458 2.224971 1.320475 6 6 0 -0.579904 0.527115 0.425287 7 1 0 -1.541316 0.065952 0.612977 8 1 0 -0.651559 1.063647 -0.517299 9 6 0 0.508612 -0.567284 0.278777 10 1 0 0.315146 -1.145805 -0.618251 11 1 0 1.474121 -0.084440 0.155381 12 6 0 0.546574 -1.475164 1.481218 13 6 0 0.207353 -2.747302 1.465984 14 1 0 0.861842 -1.014346 2.401721 15 1 0 0.238030 -3.352366 2.352315 16 1 0 -0.117076 -3.238070 0.566580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318842 0.000000 3 H 1.074602 2.102081 0.000000 4 H 1.075175 2.086895 1.827826 0.000000 5 H 2.082428 1.072850 2.445256 3.042898 0.000000 6 C 2.482096 1.506565 3.475164 2.710153 2.205014 7 H 2.627057 2.138474 3.695217 2.426833 3.057973 8 H 3.279601 2.143093 4.185610 3.613907 2.462676 9 C 3.398455 2.511272 4.305731 3.574278 2.980240 10 H 4.350121 3.439212 5.312521 4.404939 3.893200 11 H 3.729446 2.692495 4.463997 4.164161 2.762089 12 C 3.398705 3.049570 4.217040 3.306816 3.703853 13 C 4.441979 4.244210 5.277309 4.088965 4.983326 14 H 2.927574 2.848757 3.541649 2.948621 3.433551 15 H 4.867248 4.915717 5.582524 4.406871 5.678283 16 H 5.159114 4.813305 6.083216 4.774649 5.549840 6 7 8 9 10 6 C 0.000000 7 H 1.082687 0.000000 8 H 1.086954 1.750596 0.000000 9 C 1.550497 2.171377 2.153989 0.000000 10 H 2.165352 2.535888 2.413791 1.084793 0.000000 11 H 2.160062 3.053665 2.507811 1.086542 1.751635 12 C 2.528451 2.736451 3.446034 1.507167 2.137711 13 C 3.524859 3.420506 4.381149 2.500539 2.630674 14 H 2.891544 3.184622 3.889616 2.198073 3.071871 15 H 4.408268 4.228033 5.341088 3.482737 3.701232 16 H 3.796155 3.598218 4.468247 2.758154 2.442993 11 12 13 14 15 11 H 0.000000 12 C 2.133612 0.000000 13 C 3.226951 1.316677 0.000000 14 H 2.507120 1.076602 2.075355 0.000000 15 H 4.127200 2.092342 1.073604 2.420314 0.000000 16 H 3.556174 2.094000 1.074726 3.044827 1.824285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993784 -1.110432 -0.118445 2 6 0 -1.720920 0.136097 0.214804 3 1 0 -2.711196 -1.707355 0.414257 4 1 0 -1.491062 -1.586038 -0.941287 5 1 0 -2.229755 0.608973 1.032412 6 6 0 -0.685688 0.963984 -0.501182 7 1 0 -0.499220 0.560244 -1.488317 8 1 0 -1.036680 1.985218 -0.625085 9 6 0 0.635060 1.000240 0.310208 10 1 0 1.313007 1.715891 -0.142569 11 1 0 0.416680 1.347094 1.316476 12 6 0 1.284112 -0.358571 0.372776 13 6 0 2.425141 -0.667263 -0.207225 14 1 0 0.741885 -1.107676 0.924050 15 1 0 2.842899 -1.654352 -0.145906 16 1 0 2.989915 0.053673 -0.769645 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3935419 2.1524939 1.7812873 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9132186657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.011843 -0.004144 0.011751 Ang= 1.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723158. 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. SCF Done: E(RHF) = -231.691347126 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002340316 0.002187638 -0.000482138 2 6 -0.008367966 -0.000025401 0.004346517 3 1 -0.000232209 0.000097453 -0.001147623 4 1 -0.000047479 0.001038303 0.000618105 5 1 0.002586578 0.000755255 0.000449018 6 6 0.002007267 0.001894671 -0.003725632 7 1 0.000702415 -0.001704562 0.000513073 8 1 -0.000119106 0.001059940 0.001487592 9 6 0.000363413 -0.002645563 -0.001859027 10 1 0.000013844 -0.000605900 0.000488431 11 1 -0.000097017 0.000168863 -0.000299524 12 6 0.001441898 -0.001344004 0.001420836 13 6 -0.000094154 0.000308258 -0.000082448 14 1 -0.000728378 -0.001112041 -0.001568647 15 1 0.000036388 0.000097523 -0.000015371 16 1 0.000194190 -0.000170431 -0.000143161 ------------------------------------------------------------------- Cartesian Forces: Max 0.008367966 RMS 0.001825113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007972011 RMS 0.002021359 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.12D-03 DEPred=-2.45D-03 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 8.81D-01 DXNew= 1.4270D+00 2.6428D+00 Trust test= 8.67D-01 RLast= 8.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00303 0.00672 0.01719 0.02095 Eigenvalues --- 0.03199 0.03201 0.03290 0.03511 0.04281 Eigenvalues --- 0.04601 0.05445 0.05609 0.08979 0.09287 Eigenvalues --- 0.12705 0.13111 0.15790 0.15998 0.16000 Eigenvalues --- 0.16000 0.16030 0.16788 0.19593 0.21993 Eigenvalues --- 0.22317 0.25908 0.30483 0.31458 0.35158 Eigenvalues --- 0.35186 0.35319 0.35586 0.35749 0.36500 Eigenvalues --- 0.36656 0.36717 0.36804 0.36861 0.45834 Eigenvalues --- 0.62924 0.64779 RFO step: Lambda=-1.09586344D-03 EMin= 2.17475144D-03 Quartic linear search produced a step of 0.08591. Iteration 1 RMS(Cart)= 0.08185153 RMS(Int)= 0.00214774 Iteration 2 RMS(Cart)= 0.00305773 RMS(Int)= 0.00001636 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00001593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49225 -0.00197 0.00008 -0.00111 -0.00103 2.49122 R2 2.03070 -0.00086 0.00004 -0.00140 -0.00136 2.02934 R3 2.03179 -0.00056 0.00025 -0.00022 0.00003 2.03182 R4 2.02739 0.00220 -0.00043 0.00401 0.00358 2.03097 R5 2.84700 0.00448 -0.00133 0.00426 0.00293 2.84992 R6 2.04598 0.00019 -0.00023 0.00010 -0.00013 2.04585 R7 2.05404 -0.00076 0.00031 -0.00029 0.00002 2.05407 R8 2.93001 0.00473 -0.00045 0.00510 0.00465 2.93467 R9 2.04996 -0.00008 0.00001 -0.00024 -0.00022 2.04974 R10 2.05327 0.00002 0.00001 0.00034 0.00034 2.05361 R11 2.84813 0.00105 0.00003 0.00264 0.00267 2.85080 R12 2.48816 -0.00026 -0.00003 -0.00063 -0.00066 2.48750 R13 2.03448 -0.00203 0.00031 -0.00136 -0.00105 2.03343 R14 2.02882 -0.00007 0.00001 -0.00022 -0.00021 2.02860 R15 2.03094 0.00014 0.00000 0.00028 0.00028 2.03122 A1 2.13873 -0.00143 0.00163 -0.00482 -0.00323 2.13550 A2 2.11150 0.00167 -0.00197 0.00631 0.00430 2.11580 A3 2.03288 -0.00024 0.00036 -0.00132 -0.00099 2.03189 A4 2.10719 -0.00422 0.00247 -0.00661 -0.00416 2.10302 A5 2.14298 0.00746 -0.00365 0.02283 0.01915 2.16214 A6 2.03294 -0.00324 0.00121 -0.01622 -0.01504 2.01791 A7 1.92488 -0.00133 0.00040 -0.00033 0.00004 1.92492 A8 1.92685 -0.00378 0.00201 -0.00653 -0.00450 1.92235 A9 1.92781 0.00797 -0.00483 0.01020 0.00537 1.93318 A10 1.87763 0.00155 0.00028 0.00239 0.00265 1.88028 A11 1.91680 -0.00314 0.00069 -0.00778 -0.00713 1.90967 A12 1.88888 -0.00150 0.00168 0.00178 0.00348 1.89236 A13 1.90642 -0.00054 0.00227 -0.00195 0.00032 1.90674 A14 1.89748 -0.00143 0.00003 -0.00118 -0.00117 1.89632 A15 1.94709 0.00392 -0.00292 -0.00035 -0.00327 1.94382 A16 1.87712 0.00054 -0.00013 -0.00044 -0.00058 1.87654 A17 1.92087 -0.00213 0.00071 -0.00120 -0.00047 1.92040 A18 1.91337 -0.00047 0.00016 0.00509 0.00523 1.91860 A19 2.17278 -0.00040 0.00027 -0.00202 -0.00176 2.17102 A20 2.01715 0.00051 -0.00041 0.00273 0.00231 2.01946 A21 2.09311 -0.00011 0.00013 -0.00070 -0.00058 2.09253 A22 2.12657 -0.00014 0.00004 -0.00070 -0.00067 2.12591 A23 2.12781 0.00012 -0.00006 0.00041 0.00034 2.12815 A24 2.02880 0.00002 0.00001 0.00031 0.00031 2.02911 D1 -0.02078 0.00047 -0.00003 0.01812 0.01810 -0.00268 D2 3.10761 0.00047 -0.00444 0.01863 0.01417 3.12177 D3 3.13429 -0.00045 0.00354 0.00240 0.00596 3.14024 D4 -0.02051 -0.00045 -0.00087 0.00291 0.00202 -0.01849 D5 0.37088 -0.00031 -0.02899 -0.09763 -0.12663 0.24425 D6 2.44352 -0.00159 -0.02718 -0.09896 -0.12613 2.31739 D7 -1.75120 -0.00077 -0.02682 -0.09440 -0.12126 -1.87246 D8 -2.78340 -0.00033 -0.03325 -0.09709 -0.13032 -2.91372 D9 -0.71076 -0.00160 -0.03144 -0.09842 -0.12983 -0.84059 D10 1.37770 -0.00079 -0.03109 -0.09386 -0.12495 1.25275 D11 -2.99530 0.00094 0.00382 0.04043 0.04424 -2.95105 D12 -0.95168 0.00048 0.00492 0.03815 0.04307 -0.90860 D13 1.16039 0.00142 0.00324 0.04350 0.04675 1.20715 D14 1.16103 -0.00055 0.00611 0.03931 0.04541 1.20645 D15 -3.07853 -0.00101 0.00722 0.03703 0.04424 -3.03429 D16 -0.96646 -0.00006 0.00553 0.04238 0.04792 -0.91854 D17 -0.88407 0.00019 0.00448 0.03974 0.04421 -0.83987 D18 1.15954 -0.00026 0.00558 0.03746 0.04303 1.20258 D19 -3.01157 0.00068 0.00390 0.04281 0.04671 -2.96486 D20 1.96455 0.00018 -0.00086 0.02058 0.01971 1.98426 D21 -1.15877 0.00016 0.00165 0.01995 0.02160 -1.13717 D22 -0.15458 -0.00030 -0.00231 0.02411 0.02180 -0.13278 D23 3.00529 -0.00031 0.00021 0.02348 0.02369 3.02898 D24 -2.21585 0.00060 -0.00266 0.02228 0.01962 -2.19623 D25 0.94402 0.00059 -0.00014 0.02165 0.02151 0.96553 D26 -3.12687 -0.00002 0.00217 -0.00414 -0.00197 -3.12883 D27 0.01311 0.00021 0.00155 0.00447 0.00602 0.01914 D28 -0.00429 0.00000 -0.00044 -0.00346 -0.00390 -0.00820 D29 3.13569 0.00023 -0.00107 0.00516 0.00409 3.13977 Item Value Threshold Converged? Maximum Force 0.007972 0.000450 NO RMS Force 0.002021 0.000300 NO Maximum Displacement 0.329464 0.001800 NO RMS Displacement 0.081868 0.001200 NO Predicted change in Energy=-6.435994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802236 1.495035 2.745234 2 6 0 -0.219749 1.469420 1.562881 3 1 0 -0.506527 2.180899 3.516833 4 1 0 -1.604785 0.821230 2.985946 5 1 0 0.580690 2.149250 1.334401 6 6 0 -0.590298 0.505497 0.463811 7 1 0 -1.534879 0.026149 0.687541 8 1 0 -0.703497 1.036851 -0.477646 9 6 0 0.508979 -0.577141 0.287273 10 1 0 0.318335 -1.135184 -0.623091 11 1 0 1.469360 -0.081758 0.172232 12 6 0 0.552173 -1.514506 1.468496 13 6 0 0.241792 -2.792603 1.415144 14 1 0 0.842908 -1.071882 2.405211 15 1 0 0.276184 -3.419980 2.285546 16 1 0 -0.054492 -3.267910 0.497729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318296 0.000000 3 H 1.073881 2.099136 0.000000 4 H 1.075193 2.088921 1.826667 0.000000 5 H 2.081089 1.074744 2.438453 3.044263 0.000000 6 C 2.495795 1.508115 3.483523 2.736793 2.197968 7 H 2.632202 2.139817 3.702074 2.433044 3.066206 8 H 3.256783 2.141233 4.159749 3.585426 2.483966 9 C 3.471998 2.519252 4.366703 3.702199 2.921442 10 H 4.418070 3.442669 5.368033 4.533331 3.832507 11 H 3.777137 2.682004 4.495565 4.264122 2.667914 12 C 3.538618 3.083599 4.355749 3.522893 3.666319 13 C 4.609009 4.289485 5.450945 4.351672 4.954117 14 H 3.067764 2.880447 3.692867 3.148384 3.404567 15 H 5.052888 4.967336 5.787794 4.692171 5.658067 16 H 5.319402 4.858411 6.245706 5.031470 5.518070 6 7 8 9 10 6 C 0.000000 7 H 1.082619 0.000000 8 H 1.086965 1.752249 0.000000 9 C 1.552959 2.168301 2.158743 0.000000 10 H 2.167672 2.549677 2.404793 1.084675 0.000000 11 H 2.161499 3.050022 2.528821 1.086724 1.751314 12 C 2.528842 2.709113 3.445809 1.508578 2.138528 13 C 3.531978 3.410473 4.375036 2.500351 2.628174 14 H 2.882922 3.132081 3.892170 2.200440 3.074052 15 H 4.413489 4.208251 5.334637 3.482675 3.698951 16 H 3.811409 3.616407 4.461337 2.757178 2.437982 11 12 13 14 15 11 H 0.000000 12 C 2.138761 0.000000 13 C 3.224970 1.316326 0.000000 14 H 2.521702 1.076047 2.074235 0.000000 15 H 4.127165 2.091548 1.073491 2.418483 0.000000 16 H 3.546778 2.094005 1.074873 3.044068 1.824489 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123789 -1.049411 -0.115747 2 6 0 -1.716515 0.154695 0.233768 3 1 0 -2.865782 -1.589507 0.441893 4 1 0 -1.723036 -1.543648 -0.982446 5 1 0 -2.126027 0.638353 1.101783 6 6 0 -0.660058 0.933457 -0.509091 7 1 0 -0.473824 0.484884 -1.476646 8 1 0 -0.995413 1.953793 -0.676254 9 6 0 0.663257 0.978472 0.302384 10 1 0 1.337481 1.696057 -0.152605 11 1 0 0.442919 1.328284 1.307397 12 6 0 1.317746 -0.379406 0.362531 13 6 0 2.469205 -0.675443 -0.202462 14 1 0 0.771182 -1.137790 0.895446 15 1 0 2.891950 -1.660395 -0.142961 16 1 0 3.041480 0.055782 -0.743909 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6407819 2.0487940 1.7291663 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8687742225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.002349 -0.002151 0.009651 Ang= 1.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723042. 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. SCF Done: E(RHF) = -231.692173533 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001129125 0.000809368 -0.001299601 2 6 -0.005044039 0.000117265 0.002067699 3 1 0.000257187 -0.000044289 -0.000587407 4 1 0.000144411 0.000762755 0.000307278 5 1 0.001311137 0.000733831 0.000771662 6 6 0.001529535 0.000542331 -0.001341954 7 1 0.000071171 -0.000984635 0.000161123 8 1 0.000245900 0.001028131 0.001281408 9 6 -0.000462870 -0.001269725 -0.001046120 10 1 -0.000066437 -0.000664765 0.000557999 11 1 0.000006571 -0.000246681 -0.000030640 12 6 0.001201153 -0.000248197 0.000230675 13 6 0.000488631 -0.000253748 -0.000168627 14 1 -0.000590526 -0.000308618 -0.000994200 15 1 -0.000239176 0.000049803 0.000065783 16 1 0.000018227 -0.000022826 0.000024924 ------------------------------------------------------------------- Cartesian Forces: Max 0.005044039 RMS 0.001047175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004556716 RMS 0.001117056 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.26D-04 DEPred=-6.44D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 2.4000D+00 1.0334D+00 Trust test= 1.28D+00 RLast= 3.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00293 0.00669 0.01720 0.02099 Eigenvalues --- 0.03191 0.03205 0.03319 0.03509 0.04332 Eigenvalues --- 0.04562 0.05450 0.05637 0.08992 0.09346 Eigenvalues --- 0.12548 0.13028 0.15186 0.15985 0.16000 Eigenvalues --- 0.16000 0.16061 0.16803 0.18535 0.22039 Eigenvalues --- 0.22180 0.23827 0.29053 0.31527 0.33455 Eigenvalues --- 0.35185 0.35200 0.35562 0.35618 0.36420 Eigenvalues --- 0.36651 0.36704 0.36776 0.36811 0.37030 Eigenvalues --- 0.62950 0.63815 RFO step: Lambda=-4.43477865D-04 EMin= 2.34404721D-03 Quartic linear search produced a step of 0.92614. Iteration 1 RMS(Cart)= 0.10531104 RMS(Int)= 0.00565986 Iteration 2 RMS(Cart)= 0.00816814 RMS(Int)= 0.00003248 Iteration 3 RMS(Cart)= 0.00003021 RMS(Int)= 0.00002141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49122 -0.00206 -0.00095 -0.00295 -0.00391 2.48731 R2 2.02934 -0.00038 -0.00126 -0.00002 -0.00128 2.02806 R3 2.03182 -0.00052 0.00003 -0.00163 -0.00160 2.03022 R4 2.03097 0.00128 0.00331 0.00195 0.00527 2.03624 R5 2.84992 0.00190 0.00271 -0.00061 0.00210 2.85202 R6 2.04585 0.00041 -0.00012 0.00155 0.00143 2.04728 R7 2.05407 -0.00063 0.00002 -0.00124 -0.00122 2.05285 R8 2.93467 0.00247 0.00431 0.00260 0.00691 2.94158 R9 2.04974 -0.00011 -0.00021 -0.00061 -0.00081 2.04893 R10 2.05361 -0.00010 0.00032 -0.00036 -0.00005 2.05356 R11 2.85080 -0.00015 0.00247 -0.00320 -0.00073 2.85007 R12 2.48750 0.00016 -0.00061 0.00076 0.00015 2.48765 R13 2.03343 -0.00115 -0.00097 -0.00136 -0.00233 2.03110 R14 2.02860 0.00002 -0.00020 0.00021 0.00001 2.02862 R15 2.03122 -0.00002 0.00026 -0.00037 -0.00012 2.03110 A1 2.13550 -0.00109 -0.00300 -0.00619 -0.00923 2.12627 A2 2.11580 0.00113 0.00398 0.00613 0.01007 2.12587 A3 2.03189 -0.00004 -0.00092 0.00006 -0.00091 2.03098 A4 2.10302 -0.00270 -0.00386 -0.00924 -0.01311 2.08991 A5 2.16214 0.00359 0.01774 0.00266 0.02039 2.18253 A6 2.01791 -0.00090 -0.01393 0.00673 -0.00720 2.01071 A7 1.92492 -0.00077 0.00004 -0.00127 -0.00122 1.92370 A8 1.92235 -0.00247 -0.00417 -0.01256 -0.01677 1.90558 A9 1.93318 0.00456 0.00498 0.00997 0.01497 1.94815 A10 1.88028 0.00092 0.00246 0.00259 0.00503 1.88531 A11 1.90967 -0.00172 -0.00660 -0.00016 -0.00675 1.90291 A12 1.89236 -0.00063 0.00322 0.00129 0.00458 1.89694 A13 1.90674 -0.00004 0.00030 0.00479 0.00509 1.91183 A14 1.89632 -0.00064 -0.00108 0.00076 -0.00031 1.89600 A15 1.94382 0.00217 -0.00303 0.00302 0.00000 1.94381 A16 1.87654 0.00035 -0.00054 0.00193 0.00139 1.87793 A17 1.92040 -0.00127 -0.00043 -0.00269 -0.00312 1.91728 A18 1.91860 -0.00063 0.00484 -0.00776 -0.00292 1.91568 A19 2.17102 0.00012 -0.00163 0.00177 0.00014 2.17115 A20 2.01946 -0.00018 0.00214 -0.00350 -0.00136 2.01810 A21 2.09253 0.00006 -0.00054 0.00168 0.00114 2.09367 A22 2.12591 -0.00003 -0.00062 0.00035 -0.00028 2.12563 A23 2.12815 0.00004 0.00032 0.00000 0.00031 2.12846 A24 2.02911 -0.00002 0.00029 -0.00028 -0.00001 2.02910 D1 -0.00268 0.00000 0.01677 -0.00802 0.00876 0.00608 D2 3.12177 0.00000 0.01312 0.00314 0.01625 3.13802 D3 3.14024 -0.00026 0.00552 -0.01110 -0.00557 3.13467 D4 -0.01849 -0.00027 0.00187 0.00006 0.00192 -0.01657 D5 0.24425 -0.00005 -0.11727 -0.05796 -0.17525 0.06900 D6 2.31739 -0.00093 -0.11682 -0.06337 -0.18015 2.13724 D7 -1.87246 -0.00039 -0.11230 -0.06352 -0.17588 -2.04834 D8 -2.91372 -0.00007 -0.12070 -0.04743 -0.16813 -3.08185 D9 -0.84059 -0.00095 -0.12024 -0.05285 -0.17303 -1.01361 D10 1.25275 -0.00041 -0.11572 -0.05300 -0.16876 1.08399 D11 -2.95105 0.00037 0.04098 -0.08123 -0.04028 -2.99133 D12 -0.90860 0.00040 0.03989 -0.07581 -0.03595 -0.94456 D13 1.20715 0.00057 0.04330 -0.08306 -0.03979 1.16735 D14 1.20645 -0.00048 0.04206 -0.08602 -0.04395 1.16249 D15 -3.03429 -0.00045 0.04097 -0.08060 -0.03962 -3.07391 D16 -0.91854 -0.00028 0.04438 -0.08785 -0.04347 -0.96201 D17 -0.83987 -0.00027 0.04094 -0.08976 -0.04880 -0.88866 D18 1.20258 -0.00024 0.03986 -0.08435 -0.04447 1.15811 D19 -2.96486 -0.00007 0.04326 -0.09160 -0.04831 -3.01316 D20 1.98426 0.00029 0.01826 0.04656 0.06482 2.04908 D21 -1.13717 0.00036 0.02001 0.04922 0.06922 -1.06795 D22 -0.13278 -0.00024 0.02019 0.04033 0.06052 -0.07225 D23 3.02898 -0.00017 0.02194 0.04299 0.06493 3.09391 D24 -2.19623 0.00049 0.01817 0.04431 0.06248 -2.13375 D25 0.96553 0.00055 0.01992 0.04697 0.06688 1.03241 D26 -3.12883 0.00025 -0.00182 0.01140 0.00957 -3.11926 D27 0.01914 0.00005 0.00558 -0.00261 0.00297 0.02211 D28 -0.00820 0.00018 -0.00361 0.00858 0.00496 -0.00323 D29 3.13977 -0.00002 0.00379 -0.00543 -0.00164 3.13813 Item Value Threshold Converged? Maximum Force 0.004557 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.436462 0.001800 NO RMS Displacement 0.105873 0.001200 NO Predicted change in Energy=-4.546084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864833 1.589867 2.742405 2 6 0 -0.200538 1.434241 1.616816 3 1 0 -0.535077 2.269327 3.504876 4 1 0 -1.773119 1.052195 2.942779 5 1 0 0.703711 1.995344 1.447781 6 6 0 -0.594560 0.498558 0.500122 7 1 0 -1.541206 0.022896 0.726644 8 1 0 -0.715637 1.068239 -0.416881 9 6 0 0.482510 -0.600581 0.265892 10 1 0 0.243251 -1.156957 -0.633435 11 1 0 1.442930 -0.117424 0.107563 12 6 0 0.572557 -1.541229 1.441359 13 6 0 0.309670 -2.829863 1.384484 14 1 0 0.851591 -1.091133 2.376652 15 1 0 0.367965 -3.457804 2.253214 16 1 0 0.024744 -3.312308 0.467270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316228 0.000000 3 H 1.073204 2.091424 0.000000 4 H 1.074349 2.092163 1.824859 0.000000 5 H 2.073835 1.077532 2.416878 3.042899 0.000000 6 C 2.508354 1.509226 3.488224 2.768048 2.196346 7 H 2.641244 2.140488 3.711781 2.454484 3.074124 8 H 3.205534 2.129603 4.105532 3.522193 2.520127 9 C 3.570226 2.536150 4.445546 3.871080 2.860877 10 H 4.491012 3.460475 5.428704 4.662124 3.805323 11 H 3.896538 2.717812 4.599004 4.444033 2.608912 12 C 3.682740 3.079267 4.472728 3.805563 3.539009 13 C 4.770474 4.300799 5.586717 4.672972 4.841683 14 H 3.204317 2.839339 3.806367 3.435616 3.226610 15 H 5.219011 4.965914 5.931456 5.039824 5.522523 16 H 5.477126 4.888961 6.379272 5.330042 5.439997 6 7 8 9 10 6 C 0.000000 7 H 1.083377 0.000000 8 H 1.086320 1.755550 0.000000 9 C 1.556615 2.167128 2.164878 0.000000 10 H 2.174306 2.534986 2.432665 1.084245 0.000000 11 H 2.164463 3.050905 2.517986 1.086699 1.751837 12 C 2.531564 2.724940 3.452800 1.508194 2.135621 13 C 3.560634 3.463630 4.414903 2.500164 2.622027 14 H 2.853040 3.112727 3.863020 2.198220 3.071650 15 H 4.433123 4.253307 5.365507 3.482282 3.693534 16 H 3.860999 3.693652 4.529800 2.757456 2.429987 11 12 13 14 15 11 H 0.000000 12 C 2.136300 0.000000 13 C 3.205016 1.316405 0.000000 14 H 2.539007 1.074812 2.073947 0.000000 15 H 4.113090 2.091465 1.073499 2.418731 0.000000 16 H 3.513961 2.094199 1.074811 3.043524 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257488 -0.976124 -0.132247 2 6 0 -1.686616 0.135357 0.281483 3 1 0 -2.986411 -1.493140 0.462002 4 1 0 -2.027648 -1.408745 -1.088405 5 1 0 -1.946644 0.543619 1.244179 6 6 0 -0.652413 0.917890 -0.490416 7 1 0 -0.496546 0.472217 -1.465499 8 1 0 -1.009905 1.933008 -0.638149 9 6 0 0.707157 0.973005 0.265615 10 1 0 1.374437 1.663406 -0.238042 11 1 0 0.532204 1.356764 1.267131 12 6 0 1.346726 -0.390466 0.346523 13 6 0 2.504678 -0.702150 -0.196544 14 1 0 0.781257 -1.138810 0.871353 15 1 0 2.912036 -1.693127 -0.130032 16 1 0 3.094954 0.019742 -0.731019 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8705684 1.9586776 1.6793557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9072197340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.002807 -0.005406 0.010046 Ang= -1.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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. SCF Done: E(RHF) = -231.692613560 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509121 0.000722869 -0.000321450 2 6 0.000444207 0.000001980 -0.000399099 3 1 0.000113933 0.000037965 0.000203688 4 1 0.000211770 -0.000417190 0.000174852 5 1 -0.000152432 -0.000009565 0.000232096 6 6 0.000955127 -0.001102023 0.000259794 7 1 -0.000184621 0.000021188 -0.000204297 8 1 0.000153296 -0.000076578 -0.000271889 9 6 -0.000570782 0.001208086 0.000641013 10 1 -0.000391728 0.000193632 0.000054605 11 1 0.000139237 0.000126871 -0.000225882 12 6 -0.000287100 -0.000696198 -0.000440469 13 6 0.000134644 0.000009645 0.000240368 14 1 -0.000211230 0.000000517 0.000097485 15 1 0.000268548 -0.000062565 -0.000060928 16 1 -0.000113749 0.000041369 0.000020113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208086 RMS 0.000394247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343249 RMS 0.000305001 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 Update second derivatives using D2CorX and points 6 7 DE= -4.40D-04 DEPred=-4.55D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 2.4000D+00 1.4221D+00 Trust test= 9.68D-01 RLast= 4.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00304 0.00645 0.01724 0.02095 Eigenvalues --- 0.03200 0.03214 0.03336 0.03559 0.04311 Eigenvalues --- 0.04495 0.05436 0.05630 0.09116 0.09444 Eigenvalues --- 0.12580 0.13138 0.15169 0.15979 0.16000 Eigenvalues --- 0.16001 0.16061 0.16679 0.18547 0.21935 Eigenvalues --- 0.22172 0.22711 0.29652 0.31585 0.33325 Eigenvalues --- 0.35189 0.35204 0.35568 0.35639 0.36467 Eigenvalues --- 0.36646 0.36686 0.36768 0.36811 0.37133 Eigenvalues --- 0.62953 0.63896 RFO step: Lambda=-7.36696566D-05 EMin= 2.40740565D-03 Quartic linear search produced a step of -0.02885. Iteration 1 RMS(Cart)= 0.02026054 RMS(Int)= 0.00012013 Iteration 2 RMS(Cart)= 0.00018916 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48731 0.00018 0.00011 -0.00014 -0.00002 2.48729 R2 2.02806 0.00020 0.00004 0.00047 0.00051 2.02857 R3 2.03022 0.00006 0.00005 -0.00005 0.00000 2.03022 R4 2.03624 -0.00017 -0.00015 0.00000 -0.00015 2.03609 R5 2.85202 0.00016 -0.00006 0.00074 0.00068 2.85270 R6 2.04728 0.00011 -0.00004 0.00055 0.00051 2.04779 R7 2.05285 0.00017 0.00004 0.00025 0.00028 2.05313 R8 2.94158 -0.00134 -0.00020 -0.00431 -0.00451 2.93707 R9 2.04893 -0.00006 0.00002 -0.00023 -0.00021 2.04871 R10 2.05356 0.00021 0.00000 0.00055 0.00055 2.05412 R11 2.85007 0.00032 0.00002 0.00070 0.00072 2.85080 R12 2.48765 -0.00006 0.00000 -0.00002 -0.00003 2.48762 R13 2.03110 0.00003 0.00007 -0.00013 -0.00006 2.03103 R14 2.02862 0.00000 0.00000 0.00002 0.00002 2.02864 R15 2.03110 -0.00001 0.00000 -0.00005 -0.00005 2.03105 A1 2.12627 0.00006 0.00027 -0.00077 -0.00054 2.12573 A2 2.12587 -0.00007 -0.00029 0.00084 0.00052 2.12639 A3 2.03098 0.00002 0.00003 0.00009 0.00008 2.03106 A4 2.08991 -0.00021 0.00038 -0.00292 -0.00254 2.08737 A5 2.18253 -0.00003 -0.00059 0.00228 0.00169 2.18422 A6 2.01071 0.00024 0.00021 0.00068 0.00088 2.01159 A7 1.92370 -0.00006 0.00004 0.00230 0.00232 1.92601 A8 1.90558 -0.00019 0.00048 -0.00375 -0.00326 1.90232 A9 1.94815 0.00075 -0.00043 0.00585 0.00541 1.95356 A10 1.88531 0.00007 -0.00015 -0.00090 -0.00104 1.88427 A11 1.90291 -0.00012 0.00019 0.00064 0.00082 1.90373 A12 1.89694 -0.00047 -0.00013 -0.00443 -0.00456 1.89238 A13 1.91183 -0.00060 -0.00015 -0.00515 -0.00529 1.90654 A14 1.89600 -0.00033 0.00001 -0.00031 -0.00032 1.89569 A15 1.94381 0.00110 0.00000 0.00578 0.00577 1.94959 A16 1.87793 0.00021 -0.00004 0.00008 0.00003 1.87796 A17 1.91728 -0.00031 0.00009 -0.00258 -0.00248 1.91480 A18 1.91568 -0.00010 0.00008 0.00200 0.00208 1.91776 A19 2.17115 0.00035 0.00000 0.00168 0.00167 2.17282 A20 2.01810 -0.00011 0.00004 -0.00061 -0.00058 2.01752 A21 2.09367 -0.00023 -0.00003 -0.00095 -0.00099 2.09268 A22 2.12563 0.00003 0.00001 0.00017 0.00018 2.12581 A23 2.12846 -0.00003 -0.00001 -0.00019 -0.00020 2.12826 A24 2.02910 0.00001 0.00000 0.00001 0.00001 2.02911 D1 0.00608 -0.00014 -0.00025 -0.00524 -0.00549 0.00059 D2 3.13802 -0.00006 -0.00047 0.00000 -0.00048 3.13755 D3 3.13467 0.00039 0.00016 0.01021 0.01037 -3.13814 D4 -0.01657 0.00047 -0.00006 0.01545 0.01539 -0.00118 D5 0.06900 0.00012 0.00506 0.00353 0.00859 0.07759 D6 2.13724 0.00005 0.00520 0.00152 0.00672 2.14396 D7 -2.04834 -0.00019 0.00507 -0.00279 0.00227 -2.04606 D8 -3.08185 0.00020 0.00485 0.00854 0.01340 -3.06846 D9 -1.01361 0.00013 0.00499 0.00653 0.01152 -1.00209 D10 1.08399 -0.00011 0.00487 0.00221 0.00708 1.09107 D11 -2.99133 0.00027 0.00116 0.01420 0.01536 -2.97597 D12 -0.94456 -0.00001 0.00104 0.01122 0.01227 -0.93229 D13 1.16735 0.00033 0.00115 0.01715 0.01830 1.18565 D14 1.16249 -0.00006 0.00127 0.00704 0.00831 1.17080 D15 -3.07391 -0.00034 0.00114 0.00407 0.00521 -3.06870 D16 -0.96201 0.00001 0.00125 0.00999 0.01124 -0.95076 D17 -0.88866 0.00019 0.00141 0.01026 0.01167 -0.87700 D18 1.15811 -0.00009 0.00128 0.00729 0.00857 1.16668 D19 -3.01316 0.00025 0.00139 0.01321 0.01460 -2.99856 D20 2.04908 0.00001 -0.00187 0.02246 0.02059 2.06967 D21 -1.06795 -0.00010 -0.00200 0.01696 0.01496 -1.05299 D22 -0.07225 0.00024 -0.00175 0.02688 0.02514 -0.04712 D23 3.09391 0.00013 -0.00187 0.02138 0.01950 3.11341 D24 -2.13375 0.00023 -0.00180 0.02714 0.02534 -2.10841 D25 1.03241 0.00013 -0.00193 0.02163 0.01971 1.05212 D26 -3.11926 -0.00030 -0.00028 -0.00933 -0.00961 -3.12887 D27 0.02211 -0.00016 -0.00009 -0.00638 -0.00646 0.01564 D28 -0.00323 -0.00019 -0.00014 -0.00360 -0.00374 -0.00697 D29 3.13813 -0.00005 0.00005 -0.00064 -0.00060 3.13753 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.057664 0.001800 NO RMS Displacement 0.020199 0.001200 NO Predicted change in Energy=-3.742583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863240 1.611085 2.740097 2 6 0 -0.202298 1.445964 1.613902 3 1 0 -0.532460 2.299636 3.494304 4 1 0 -1.761419 1.062437 2.955687 5 1 0 0.696522 2.012965 1.436316 6 6 0 -0.594967 0.497783 0.506827 7 1 0 -1.543461 0.025452 0.733874 8 1 0 -0.712990 1.060214 -0.415215 9 6 0 0.478337 -0.602608 0.277064 10 1 0 0.238765 -1.152182 -0.626217 11 1 0 1.440996 -0.121683 0.123606 12 6 0 0.560617 -1.554135 1.444811 13 6 0 0.318236 -2.845986 1.372314 14 1 0 0.821077 -1.109974 2.388224 15 1 0 0.378680 -3.482168 2.234891 16 1 0 0.051566 -3.323432 0.447057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316216 0.000000 3 H 1.073474 2.091333 0.000000 4 H 1.074346 2.092448 1.825133 0.000000 5 H 2.072247 1.077453 2.414103 3.041951 0.000000 6 C 2.509762 1.509586 3.489355 2.770624 2.197196 7 H 2.646103 2.142667 3.716720 2.461563 3.075900 8 H 3.206560 2.127657 4.105252 3.530182 2.514484 9 C 3.573065 2.539103 4.449197 3.868320 2.869267 10 H 4.492453 3.458762 5.430334 4.662114 3.805489 11 H 3.893329 2.716416 4.595532 4.436021 2.614225 12 C 3.704558 3.100197 4.499643 3.810649 3.569698 13 C 4.809595 4.330145 5.630626 4.701894 4.874075 14 H 3.219456 2.860015 3.831568 3.422085 3.267168 15 H 5.266766 5.000964 5.987115 5.074741 5.561945 16 H 5.517641 4.916616 6.422281 5.368052 5.465505 6 7 8 9 10 6 C 0.000000 7 H 1.083646 0.000000 8 H 1.086471 1.755226 0.000000 9 C 1.554231 2.165826 2.159511 0.000000 10 H 2.168244 2.532390 2.417655 1.084133 0.000000 11 H 2.162346 3.049764 2.515326 1.086991 1.752005 12 C 2.534868 2.725376 3.452041 1.508577 2.134083 13 C 3.572646 3.481190 4.417814 2.501590 2.620956 14 H 2.851265 3.101146 3.862945 2.198155 3.070459 15 H 4.446819 4.272128 5.371036 3.483515 3.692471 16 H 3.875986 3.720404 4.532594 2.759333 2.429257 11 12 13 14 15 11 H 0.000000 12 C 2.138356 0.000000 13 C 3.200263 1.316391 0.000000 14 H 2.547452 1.074777 2.073322 0.000000 15 H 4.108393 2.091564 1.073508 2.417960 0.000000 16 H 3.505187 2.094053 1.074787 3.042971 1.824431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274442 -0.970776 -0.131455 2 6 0 -1.697647 0.138422 0.280141 3 1 0 -3.009990 -1.479701 0.462103 4 1 0 -2.032993 -1.417418 -1.078257 5 1 0 -1.964814 0.553437 1.237893 6 6 0 -0.653426 0.911752 -0.488241 7 1 0 -0.499041 0.468514 -1.464968 8 1 0 -1.003437 1.929932 -0.633909 9 6 0 0.704053 0.962259 0.266963 10 1 0 1.365551 1.660219 -0.233652 11 1 0 0.528473 1.338651 1.271478 12 6 0 1.355525 -0.396700 0.334938 13 6 0 2.526539 -0.689175 -0.190486 14 1 0 0.789379 -1.158312 0.839489 15 1 0 2.944933 -1.675697 -0.126134 16 1 0 3.118329 0.045690 -0.705194 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9680759 1.9346201 1.6642091 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6672064482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001029 0.000387 -0.000477 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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. SCF Done: E(RHF) = -231.692647884 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134219 -0.000395153 0.000416726 2 6 0.000337994 -0.000025057 -0.000415186 3 1 -0.000117125 0.000089690 -0.000037738 4 1 -0.000174940 0.000082563 -0.000121793 5 1 -0.000087949 -0.000071602 -0.000055652 6 6 0.000255008 -0.000217250 0.000303094 7 1 -0.000031325 0.000211738 0.000003111 8 1 -0.000138925 0.000013538 -0.000168137 9 6 -0.000415871 0.000316273 0.000229020 10 1 0.000004035 -0.000037773 -0.000161530 11 1 0.000104736 -0.000208681 0.000034545 12 6 0.000080832 0.000007531 -0.000186448 13 6 0.000201556 0.000059427 -0.000049540 14 1 -0.000090469 0.000142951 0.000221515 15 1 -0.000018799 0.000044701 -0.000002313 16 1 -0.000042976 -0.000012895 -0.000009673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416726 RMS 0.000182741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000413830 RMS 0.000142737 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.43D-05 DEPred=-3.74D-05 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 2.4000D+00 2.1724D-01 Trust test= 9.17D-01 RLast= 7.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00228 0.00308 0.00508 0.01722 0.02141 Eigenvalues --- 0.03184 0.03211 0.03336 0.03969 0.04278 Eigenvalues --- 0.04806 0.05436 0.05607 0.09160 0.09769 Eigenvalues --- 0.12656 0.13083 0.15406 0.15987 0.16000 Eigenvalues --- 0.16012 0.16072 0.16923 0.18803 0.22062 Eigenvalues --- 0.22215 0.23587 0.29398 0.31620 0.34204 Eigenvalues --- 0.35192 0.35200 0.35626 0.35661 0.36457 Eigenvalues --- 0.36659 0.36720 0.36803 0.36937 0.37671 Eigenvalues --- 0.62961 0.64018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.27739232D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92855 0.07145 Iteration 1 RMS(Cart)= 0.00868342 RMS(Int)= 0.00003113 Iteration 2 RMS(Cart)= 0.00004288 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48729 0.00027 0.00000 0.00037 0.00037 2.48766 R2 2.02857 -0.00001 -0.00004 0.00006 0.00003 2.02860 R3 2.03022 0.00008 0.00000 0.00019 0.00019 2.03041 R4 2.03609 -0.00010 0.00001 -0.00022 -0.00021 2.03588 R5 2.85270 -0.00033 -0.00005 -0.00046 -0.00051 2.85219 R6 2.04779 -0.00006 -0.00004 -0.00010 -0.00013 2.04766 R7 2.05313 0.00016 -0.00002 0.00050 0.00048 2.05361 R8 2.93707 -0.00035 0.00032 -0.00183 -0.00150 2.93557 R9 2.04871 0.00015 0.00002 0.00035 0.00037 2.04908 R10 2.05412 0.00000 -0.00004 0.00013 0.00009 2.05421 R11 2.85080 -0.00017 -0.00005 -0.00018 -0.00023 2.85056 R12 2.48762 -0.00011 0.00000 -0.00019 -0.00018 2.48743 R13 2.03103 0.00023 0.00000 0.00042 0.00042 2.03146 R14 2.02864 -0.00003 0.00000 -0.00007 -0.00008 2.02856 R15 2.03105 0.00002 0.00000 0.00007 0.00007 2.03112 A1 2.12573 0.00010 0.00004 0.00046 0.00050 2.12623 A2 2.12639 -0.00011 -0.00004 -0.00050 -0.00054 2.12585 A3 2.03106 0.00001 -0.00001 0.00005 0.00004 2.03110 A4 2.08737 0.00027 0.00018 0.00036 0.00055 2.08792 A5 2.18422 -0.00039 -0.00012 -0.00150 -0.00162 2.18260 A6 2.01159 0.00012 -0.00006 0.00113 0.00107 2.01266 A7 1.92601 -0.00004 -0.00017 -0.00049 -0.00066 1.92536 A8 1.90232 0.00022 0.00023 0.00024 0.00047 1.90279 A9 1.95356 -0.00041 -0.00039 0.00039 0.00000 1.95356 A10 1.88427 -0.00013 0.00007 -0.00103 -0.00096 1.88331 A11 1.90373 0.00027 -0.00006 0.00133 0.00127 1.90501 A12 1.89238 0.00010 0.00033 -0.00049 -0.00017 1.89221 A13 1.90654 0.00007 0.00038 0.00009 0.00046 1.90700 A14 1.89569 0.00015 0.00002 0.00024 0.00026 1.89595 A15 1.94959 -0.00012 -0.00041 0.00150 0.00108 1.95067 A16 1.87796 -0.00006 0.00000 -0.00059 -0.00059 1.87738 A17 1.91480 0.00012 0.00018 0.00028 0.00046 1.91526 A18 1.91776 -0.00016 -0.00015 -0.00159 -0.00174 1.91602 A19 2.17282 0.00000 -0.00012 0.00036 0.00024 2.17307 A20 2.01752 -0.00003 0.00004 -0.00022 -0.00018 2.01734 A21 2.09268 0.00003 0.00007 -0.00013 -0.00005 2.09263 A22 2.12581 -0.00005 -0.00001 -0.00025 -0.00026 2.12555 A23 2.12826 0.00003 0.00001 0.00017 0.00018 2.12844 A24 2.02911 0.00001 0.00000 0.00008 0.00008 2.02919 D1 0.00059 0.00013 0.00039 0.00307 0.00347 0.00406 D2 3.13755 0.00012 0.00003 0.00313 0.00316 3.14071 D3 -3.13814 -0.00017 -0.00074 -0.00244 -0.00318 -3.14132 D4 -0.00118 -0.00019 -0.00110 -0.00238 -0.00348 -0.00467 D5 0.07759 0.00004 -0.00061 -0.00372 -0.00434 0.07326 D6 2.14396 0.00000 -0.00048 -0.00513 -0.00561 2.13835 D7 -2.04606 0.00001 -0.00016 -0.00534 -0.00550 -2.05157 D8 -3.06846 0.00003 -0.00096 -0.00367 -0.00463 -3.07309 D9 -1.00209 -0.00002 -0.00082 -0.00508 -0.00590 -1.00800 D10 1.09107 -0.00001 -0.00051 -0.00529 -0.00580 1.08527 D11 -2.97597 -0.00007 -0.00110 -0.00008 -0.00118 -2.97715 D12 -0.93229 -0.00002 -0.00088 -0.00060 -0.00148 -0.93377 D13 1.18565 -0.00019 -0.00131 -0.00148 -0.00279 1.18287 D14 1.17080 0.00006 -0.00059 -0.00064 -0.00124 1.16956 D15 -3.06870 0.00011 -0.00037 -0.00116 -0.00153 -3.07024 D16 -0.95076 -0.00006 -0.00080 -0.00204 -0.00284 -0.95361 D17 -0.87700 0.00001 -0.00083 0.00013 -0.00070 -0.87770 D18 1.16668 0.00007 -0.00061 -0.00039 -0.00100 1.16568 D19 -2.99856 -0.00011 -0.00104 -0.00127 -0.00231 -3.00087 D20 2.06967 0.00010 -0.00147 0.01753 0.01606 2.08573 D21 -1.05299 0.00012 -0.00107 0.01677 0.01570 -1.03729 D22 -0.04712 0.00001 -0.00180 0.01624 0.01444 -0.03268 D23 3.11341 0.00002 -0.00139 0.01548 0.01408 3.12749 D24 -2.10841 0.00011 -0.00181 0.01773 0.01592 -2.09249 D25 1.05212 0.00012 -0.00141 0.01697 0.01557 1.06768 D26 -3.12887 0.00003 0.00069 -0.00150 -0.00081 -3.12968 D27 0.01564 -0.00003 0.00046 -0.00196 -0.00150 0.01414 D28 -0.00697 0.00002 0.00027 -0.00071 -0.00044 -0.00741 D29 3.13753 -0.00004 0.00004 -0.00117 -0.00113 3.13640 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.032835 0.001800 NO RMS Displacement 0.008683 0.001200 NO Predicted change in Energy=-6.662610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862607 1.614717 2.739863 2 6 0 -0.198601 1.445107 1.615911 3 1 0 -0.531632 2.302640 3.494576 4 1 0 -1.767259 1.074502 2.950113 5 1 0 0.705058 2.005130 1.441440 6 6 0 -0.595875 0.499557 0.508598 7 1 0 -1.546517 0.031980 0.736166 8 1 0 -0.712822 1.062936 -0.413301 9 6 0 0.472407 -0.604215 0.277039 10 1 0 0.229585 -1.153259 -0.625931 11 1 0 1.436676 -0.127065 0.121565 12 6 0 0.555952 -1.555531 1.444708 13 6 0 0.326340 -2.849503 1.370251 14 1 0 0.806374 -1.109268 2.390099 15 1 0 0.387939 -3.485263 2.233007 16 1 0 0.068941 -3.329098 0.443438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316412 0.000000 3 H 1.073487 2.091807 0.000000 4 H 1.074445 2.092398 1.825250 0.000000 5 H 2.072656 1.077342 2.415219 3.042124 0.000000 6 C 2.508639 1.509315 3.488739 2.768338 2.197583 7 H 2.643405 2.141904 3.714124 2.457059 3.075764 8 H 3.204582 2.127951 4.103803 3.524844 2.517574 9 C 3.573713 2.538218 4.450893 3.870338 2.866817 10 H 4.492565 3.458425 5.431507 4.662445 3.804671 11 H 3.895638 2.716418 4.599446 4.439555 2.612200 12 C 3.706779 3.098789 4.502254 3.818459 3.563784 13 C 4.818578 4.333542 5.638568 4.719845 4.869903 14 H 3.213709 2.852047 3.827695 3.421411 3.257252 15 H 5.275468 5.003337 5.994747 5.094171 5.556218 16 H 5.530159 4.923343 6.433242 5.389503 5.463940 6 7 8 9 10 6 C 0.000000 7 H 1.083575 0.000000 8 H 1.086725 1.754763 0.000000 9 C 1.553435 2.166009 2.158873 0.000000 10 H 2.168027 2.532713 2.417615 1.084328 0.000000 11 H 2.161877 3.049995 2.514463 1.087041 1.751825 12 C 2.535034 2.728113 3.452298 1.508453 2.134451 13 C 3.578984 3.494653 4.423584 2.501552 2.621325 14 H 2.845113 3.094194 3.858170 2.198098 3.071002 15 H 4.451996 4.284116 5.375941 3.483300 3.692810 16 H 3.886493 3.740620 4.542590 2.759612 2.429739 11 12 13 14 15 11 H 0.000000 12 C 2.137030 0.000000 13 C 3.194328 1.316293 0.000000 14 H 2.551127 1.075001 2.073389 0.000000 15 H 4.103112 2.091293 1.073468 2.417668 0.000000 16 H 3.496757 2.094101 1.074824 3.043180 1.824474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278188 -0.968178 -0.132826 2 6 0 -1.696416 0.136364 0.284870 3 1 0 -3.013156 -1.479627 0.459304 4 1 0 -2.045571 -1.404860 -1.086571 5 1 0 -1.956033 0.543732 1.247843 6 6 0 -0.655811 0.912548 -0.485008 7 1 0 -0.507046 0.473275 -1.464315 8 1 0 -1.006213 1.931574 -0.625634 9 6 0 0.704277 0.960252 0.264021 10 1 0 1.364423 1.659296 -0.237288 11 1 0 0.533588 1.334221 1.270337 12 6 0 1.355491 -0.398881 0.328143 13 6 0 2.531881 -0.687166 -0.187247 14 1 0 0.784333 -1.164525 0.821290 15 1 0 2.949847 -1.673982 -0.125348 16 1 0 3.128425 0.051264 -0.691335 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9933002 1.9305994 1.6614457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6545768586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001351 -0.000244 0.000057 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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. SCF Done: E(RHF) = -231.692656891 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044546 0.000021227 0.000053321 2 6 0.000089376 -0.000068361 0.000015917 3 1 -0.000000087 -0.000052206 0.000016381 4 1 -0.000001900 -0.000016701 -0.000015709 5 1 -0.000044869 -0.000046314 -0.000082619 6 6 0.000140287 0.000025073 -0.000009922 7 1 -0.000040771 0.000077356 0.000025101 8 1 -0.000068820 -0.000008938 -0.000020664 9 6 -0.000096940 0.000063815 0.000051856 10 1 0.000031113 -0.000021245 -0.000019830 11 1 0.000069680 -0.000072002 -0.000027652 12 6 -0.000077837 0.000070155 -0.000022020 13 6 0.000110677 -0.000045149 -0.000045537 14 1 -0.000045805 0.000073741 0.000059522 15 1 -0.000003612 -0.000001692 0.000006932 16 1 -0.000015945 0.000001242 0.000014924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140287 RMS 0.000053004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266354 RMS 0.000065784 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -9.01D-06 DEPred=-6.66D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 2.4000D+00 1.2270D-01 Trust test= 1.35D+00 RLast= 4.09D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00210 0.00307 0.00329 0.01724 0.02138 Eigenvalues --- 0.03180 0.03217 0.03393 0.04205 0.04476 Eigenvalues --- 0.04650 0.05434 0.05677 0.09165 0.09558 Eigenvalues --- 0.12607 0.13391 0.15310 0.15984 0.15999 Eigenvalues --- 0.16001 0.16077 0.16786 0.18990 0.22058 Eigenvalues --- 0.22102 0.24750 0.29069 0.31622 0.33406 Eigenvalues --- 0.35185 0.35205 0.35624 0.35699 0.36403 Eigenvalues --- 0.36661 0.36690 0.36787 0.36899 0.37019 Eigenvalues --- 0.63093 0.63924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-9.11303291D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57540 -0.52681 -0.04859 Iteration 1 RMS(Cart)= 0.00871246 RMS(Int)= 0.00004086 Iteration 2 RMS(Cart)= 0.00006519 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48766 0.00006 0.00021 0.00006 0.00027 2.48793 R2 2.02860 -0.00002 0.00004 -0.00010 -0.00006 2.02854 R3 2.03041 0.00001 0.00011 -0.00006 0.00005 2.03046 R4 2.03588 -0.00005 -0.00013 -0.00012 -0.00024 2.03564 R5 2.85219 -0.00011 -0.00026 0.00005 -0.00021 2.85198 R6 2.04766 0.00001 -0.00005 0.00009 0.00003 2.04769 R7 2.05361 0.00002 0.00029 -0.00006 0.00023 2.05385 R8 2.93557 -0.00007 -0.00108 0.00013 -0.00095 2.93462 R9 2.04908 0.00002 0.00020 -0.00002 0.00018 2.04926 R10 2.05421 0.00003 0.00008 0.00017 0.00025 2.05446 R11 2.85056 -0.00005 -0.00010 -0.00005 -0.00015 2.85041 R12 2.48743 0.00003 -0.00011 0.00012 0.00001 2.48744 R13 2.03146 0.00007 0.00024 0.00004 0.00028 2.03173 R14 2.02856 0.00001 -0.00004 0.00005 0.00000 2.02856 R15 2.03112 -0.00001 0.00004 -0.00005 -0.00001 2.03111 A1 2.12623 0.00004 0.00026 0.00019 0.00045 2.12668 A2 2.12585 -0.00004 -0.00029 -0.00014 -0.00043 2.12542 A3 2.03110 0.00000 0.00003 -0.00004 -0.00002 2.03109 A4 2.08792 0.00013 0.00019 0.00043 0.00062 2.08854 A5 2.18260 -0.00008 -0.00085 0.00028 -0.00057 2.18202 A6 2.01266 -0.00005 0.00066 -0.00071 -0.00005 2.01261 A7 1.92536 0.00000 -0.00027 -0.00076 -0.00103 1.92433 A8 1.90279 0.00012 0.00011 0.00057 0.00068 1.90347 A9 1.95356 -0.00027 0.00026 -0.00046 -0.00019 1.95337 A10 1.88331 -0.00007 -0.00060 -0.00038 -0.00098 1.88233 A11 1.90501 0.00012 0.00077 0.00027 0.00104 1.90605 A12 1.89221 0.00010 -0.00032 0.00079 0.00047 1.89268 A13 1.90700 0.00011 0.00001 0.00101 0.00101 1.90802 A14 1.89595 0.00008 0.00014 0.00017 0.00031 1.89626 A15 1.95067 -0.00019 0.00090 -0.00038 0.00053 1.95120 A16 1.87738 -0.00006 -0.00034 -0.00044 -0.00078 1.87659 A17 1.91526 0.00006 0.00014 -0.00004 0.00011 1.91536 A18 1.91602 0.00000 -0.00090 -0.00032 -0.00122 1.91480 A19 2.17307 0.00003 0.00022 0.00026 0.00048 2.17354 A20 2.01734 -0.00006 -0.00013 -0.00039 -0.00052 2.01682 A21 2.09263 0.00002 -0.00008 0.00017 0.00009 2.09272 A22 2.12555 -0.00001 -0.00014 0.00000 -0.00014 2.12541 A23 2.12844 0.00001 0.00009 0.00006 0.00015 2.12860 A24 2.02919 0.00000 0.00005 -0.00006 -0.00001 2.02918 D1 0.00406 -0.00003 0.00173 -0.00243 -0.00070 0.00335 D2 3.14071 -0.00005 0.00180 -0.00302 -0.00123 3.13948 D3 -3.14132 0.00001 -0.00132 0.00136 0.00004 -3.14128 D4 -0.00467 -0.00001 -0.00126 0.00077 -0.00049 -0.00516 D5 0.07326 0.00002 -0.00208 0.00397 0.00189 0.07515 D6 2.13835 0.00001 -0.00290 0.00340 0.00050 2.13885 D7 -2.05157 0.00005 -0.00306 0.00447 0.00142 -2.05015 D8 -3.07309 0.00001 -0.00201 0.00340 0.00139 -3.07170 D9 -1.00800 -0.00001 -0.00284 0.00283 0.00000 -1.00800 D10 1.08527 0.00003 -0.00299 0.00391 0.00091 1.08619 D11 -2.97715 -0.00006 0.00007 -0.00123 -0.00117 -2.97832 D12 -0.93377 -0.00002 -0.00025 -0.00111 -0.00136 -0.93513 D13 1.18287 -0.00009 -0.00071 -0.00163 -0.00234 1.18053 D14 1.16956 0.00003 -0.00031 -0.00015 -0.00046 1.16910 D15 -3.07024 0.00007 -0.00063 -0.00003 -0.00066 -3.07090 D16 -0.95361 0.00000 -0.00109 -0.00055 -0.00164 -0.95524 D17 -0.87770 -0.00001 0.00016 -0.00029 -0.00013 -0.87783 D18 1.16568 0.00003 -0.00016 -0.00016 -0.00032 1.16536 D19 -3.00087 -0.00004 -0.00062 -0.00068 -0.00130 -3.00217 D20 2.08573 0.00008 0.01024 0.00914 0.01938 2.10511 D21 -1.03729 0.00007 0.00976 0.00699 0.01676 -1.02053 D22 -0.03268 0.00003 0.00953 0.00814 0.01767 -0.01500 D23 3.12749 0.00001 0.00905 0.00600 0.01505 -3.14064 D24 -2.09249 0.00006 0.01039 0.00890 0.01929 -2.07320 D25 1.06768 0.00004 0.00991 0.00675 0.01666 1.08435 D26 -3.12968 0.00000 -0.00093 -0.00138 -0.00232 -3.13199 D27 0.01414 -0.00002 -0.00118 -0.00162 -0.00280 0.01134 D28 -0.00741 0.00001 -0.00043 0.00084 0.00041 -0.00700 D29 3.13640 -0.00001 -0.00068 0.00060 -0.00007 3.13633 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.040152 0.001800 NO RMS Displacement 0.008710 0.001200 NO Predicted change in Energy=-3.398206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860107 1.616377 2.740010 2 6 0 -0.196210 1.445793 1.615972 3 1 0 -0.526974 2.301510 3.496268 4 1 0 -1.766769 1.078930 2.948819 5 1 0 0.709506 2.002393 1.442002 6 6 0 -0.596802 0.502485 0.508098 7 1 0 -1.549996 0.040003 0.735487 8 1 0 -0.711604 1.066292 -0.413954 9 6 0 0.466543 -0.605496 0.277287 10 1 0 0.222362 -1.154696 -0.625336 11 1 0 1.433027 -0.132690 0.121372 12 6 0 0.547750 -1.555926 1.445737 13 6 0 0.333647 -2.852446 1.369320 14 1 0 0.785127 -1.106788 2.393296 15 1 0 0.394974 -3.487389 2.232700 16 1 0 0.089487 -3.334982 0.440463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316556 0.000000 3 H 1.073458 2.092169 0.000000 4 H 1.074471 2.092301 1.825239 0.000000 5 H 2.073045 1.077214 2.416270 3.042239 0.000000 6 C 2.508289 1.509201 3.488628 2.767350 2.197348 7 H 2.641783 2.141083 3.712533 2.454628 3.074977 8 H 3.205017 2.128439 4.104838 3.524454 2.518017 9 C 3.572356 2.537540 4.449675 3.868082 2.866475 10 H 4.491785 3.458498 5.430883 4.660505 3.805050 11 H 3.895505 2.716588 4.599658 4.438600 2.612686 12 C 3.704148 3.097221 4.498835 3.815589 3.561996 13 C 4.824335 4.337792 5.641616 4.728877 4.869908 14 H 3.200411 2.843049 3.815055 3.405604 3.252335 15 H 5.280248 5.006609 5.996494 5.102668 5.555343 16 H 5.541264 4.931456 6.441119 5.405567 5.465810 6 7 8 9 10 6 C 0.000000 7 H 1.083593 0.000000 8 H 1.086848 1.754248 0.000000 9 C 1.552933 2.166344 2.158871 0.000000 10 H 2.168398 2.533850 2.418628 1.084423 0.000000 11 H 2.161762 3.050473 2.514673 1.087174 1.751508 12 C 2.535000 2.729832 3.452601 1.508373 2.134528 13 C 3.586502 3.509432 4.430477 2.501796 2.621716 14 H 2.837862 3.084843 3.852679 2.197791 3.071017 15 H 4.458359 4.297330 5.381943 3.483399 3.693186 16 H 3.898939 3.763704 4.554447 2.760234 2.430480 11 12 13 14 15 11 H 0.000000 12 C 2.136179 0.000000 13 C 3.187959 1.316299 0.000000 14 H 2.555441 1.075147 2.073568 0.000000 15 H 4.097470 2.091219 1.073470 2.417700 0.000000 16 H 3.487348 2.094188 1.074817 3.043407 1.824463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278600 -0.968051 -0.133563 2 6 0 -1.696424 0.135038 0.287847 3 1 0 -3.010628 -1.483904 0.458333 4 1 0 -2.048454 -1.399318 -1.090396 5 1 0 -1.952718 0.537685 1.253548 6 6 0 -0.658838 0.915181 -0.481881 7 1 0 -0.515151 0.480714 -1.464105 8 1 0 -1.009458 1.935039 -0.616766 9 6 0 0.703670 0.958436 0.261960 10 1 0 1.363333 1.659029 -0.238027 11 1 0 0.537431 1.328248 1.270697 12 6 0 1.353822 -0.401415 0.319366 13 6 0 2.537148 -0.684581 -0.182828 14 1 0 0.776421 -1.171716 0.798101 15 1 0 2.954524 -1.671860 -0.124393 16 1 0 3.140032 0.058439 -0.672405 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0099110 1.9287707 1.6592126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6501304586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001392 -0.000075 -0.000211 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692660666 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057515 -0.000047188 -0.000079079 2 6 -0.000020487 -0.000001813 0.000144136 3 1 0.000005657 -0.000000451 -0.000014824 4 1 0.000001804 0.000004215 -0.000000450 5 1 0.000025561 0.000018948 -0.000030068 6 6 -0.000158032 0.000152264 -0.000124375 7 1 -0.000008422 -0.000063549 -0.000000191 8 1 0.000026989 -0.000012334 0.000068646 9 6 0.000113451 -0.000084229 -0.000041267 10 1 -0.000016237 0.000025157 0.000037807 11 1 -0.000005026 0.000017310 -0.000010064 12 6 0.000026285 0.000002648 0.000087349 13 6 0.000012448 -0.000009167 -0.000018782 14 1 -0.000048344 0.000000599 -0.000032438 15 1 -0.000009382 -0.000005530 0.000005875 16 1 -0.000003781 0.000003120 0.000007727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158032 RMS 0.000055052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159298 RMS 0.000037426 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.78D-06 DEPred=-3.40D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 2.4000D+00 1.3054D-01 Trust test= 1.11D+00 RLast= 4.35D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00206 0.00273 0.00313 0.01749 0.02136 Eigenvalues --- 0.03181 0.03222 0.03385 0.04236 0.04468 Eigenvalues --- 0.04656 0.05435 0.05700 0.09183 0.09792 Eigenvalues --- 0.12666 0.13692 0.15447 0.15975 0.16000 Eigenvalues --- 0.16003 0.16078 0.16752 0.19187 0.21899 Eigenvalues --- 0.22139 0.24071 0.29415 0.31639 0.33503 Eigenvalues --- 0.35181 0.35213 0.35628 0.35887 0.36508 Eigenvalues --- 0.36662 0.36729 0.36793 0.36930 0.37658 Eigenvalues --- 0.63091 0.64793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.08002519D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14561 -0.16168 0.00764 0.00843 Iteration 1 RMS(Cart)= 0.00271255 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48793 -0.00012 0.00003 -0.00018 -0.00014 2.48779 R2 2.02854 -0.00001 -0.00001 -0.00001 -0.00002 2.02852 R3 2.03046 0.00000 0.00000 -0.00001 0.00000 2.03045 R4 2.03564 0.00004 -0.00003 0.00008 0.00005 2.03569 R5 2.85198 0.00002 -0.00003 0.00011 0.00008 2.85206 R6 2.04769 0.00003 0.00000 0.00010 0.00011 2.04780 R7 2.05385 -0.00007 0.00002 -0.00019 -0.00017 2.05368 R8 2.93462 0.00008 -0.00008 0.00022 0.00015 2.93476 R9 2.04926 -0.00004 0.00002 -0.00011 -0.00008 2.04918 R10 2.05446 0.00000 0.00003 0.00002 0.00005 2.05451 R11 2.85041 0.00004 -0.00002 0.00015 0.00013 2.85054 R12 2.48744 0.00001 0.00000 0.00001 0.00001 2.48745 R13 2.03173 -0.00004 0.00003 -0.00012 -0.00008 2.03165 R14 2.02856 0.00001 0.00000 0.00002 0.00002 2.02858 R15 2.03111 -0.00001 0.00000 -0.00001 -0.00002 2.03109 A1 2.12668 -0.00002 0.00006 -0.00011 -0.00005 2.12663 A2 2.12542 0.00001 -0.00006 0.00006 0.00000 2.12542 A3 2.03109 0.00001 0.00000 0.00005 0.00005 2.03114 A4 2.08854 0.00002 0.00010 0.00003 0.00013 2.08867 A5 2.18202 0.00001 -0.00007 0.00008 0.00001 2.18203 A6 2.01261 -0.00003 -0.00003 -0.00011 -0.00014 2.01247 A7 1.92433 0.00009 -0.00016 0.00054 0.00038 1.92471 A8 1.90347 0.00002 0.00012 -0.00008 0.00004 1.90350 A9 1.95337 -0.00016 -0.00007 -0.00062 -0.00070 1.95267 A10 1.88233 0.00000 -0.00012 0.00031 0.00019 1.88252 A11 1.90605 -0.00001 0.00012 -0.00029 -0.00017 1.90588 A12 1.89268 0.00007 0.00011 0.00018 0.00029 1.89297 A13 1.90802 0.00002 0.00018 -0.00019 -0.00001 1.90801 A14 1.89626 0.00000 0.00004 -0.00009 -0.00005 1.89621 A15 1.95120 -0.00009 0.00001 -0.00012 -0.00011 1.95108 A16 1.87659 0.00000 -0.00010 0.00015 0.00005 1.87664 A17 1.91536 0.00003 0.00003 0.00000 0.00003 1.91539 A18 1.91480 0.00004 -0.00017 0.00026 0.00010 1.91490 A19 2.17354 0.00000 0.00005 0.00001 0.00006 2.17361 A20 2.01682 -0.00001 -0.00007 -0.00007 -0.00014 2.01668 A21 2.09272 0.00001 0.00002 0.00005 0.00007 2.09279 A22 2.12541 0.00000 -0.00002 0.00001 0.00000 2.12541 A23 2.12860 0.00000 0.00002 0.00000 0.00002 2.12862 A24 2.02918 0.00000 0.00000 -0.00001 -0.00002 2.02916 D1 0.00335 0.00001 -0.00011 0.00032 0.00021 0.00356 D2 3.13948 0.00000 -0.00023 0.00041 0.00018 3.13966 D3 -3.14128 0.00000 -0.00003 -0.00050 -0.00053 3.14137 D4 -0.00516 0.00000 -0.00014 -0.00042 -0.00056 -0.00572 D5 0.07515 -0.00003 0.00027 0.00246 0.00273 0.07788 D6 2.13885 0.00003 0.00011 0.00310 0.00320 2.14205 D7 -2.05015 0.00004 0.00028 0.00288 0.00315 -2.04700 D8 -3.07170 -0.00003 0.00016 0.00254 0.00270 -3.06900 D9 -1.00800 0.00003 0.00000 0.00318 0.00318 -1.00482 D10 1.08619 0.00003 0.00017 0.00296 0.00312 1.08931 D11 -2.97832 0.00000 -0.00028 0.00096 0.00068 -2.97763 D12 -0.93513 0.00001 -0.00028 0.00098 0.00070 -0.93442 D13 1.18053 0.00001 -0.00045 0.00117 0.00072 1.18125 D14 1.16910 0.00001 -0.00012 0.00090 0.00078 1.16988 D15 -3.07090 0.00001 -0.00011 0.00092 0.00081 -3.07009 D16 -0.95524 0.00001 -0.00029 0.00111 0.00082 -0.95442 D17 -0.87783 -0.00002 -0.00011 0.00059 0.00049 -0.87734 D18 1.16536 -0.00001 -0.00010 0.00061 0.00051 1.16587 D19 -3.00217 -0.00001 -0.00028 0.00080 0.00053 -3.00165 D20 2.10511 0.00001 0.00239 0.00133 0.00372 2.10883 D21 -1.02053 0.00002 0.00206 0.00224 0.00431 -1.01623 D22 -0.01500 0.00002 0.00213 0.00166 0.00379 -0.01121 D23 -3.14064 0.00004 0.00180 0.00257 0.00437 -3.13627 D24 -2.07320 -0.00002 0.00234 0.00131 0.00365 -2.06955 D25 1.08435 0.00000 0.00201 0.00222 0.00423 1.08858 D26 -3.13199 0.00002 -0.00024 0.00061 0.00037 -3.13162 D27 0.01134 0.00000 -0.00033 0.00022 -0.00011 0.01123 D28 -0.00700 0.00000 0.00010 -0.00034 -0.00024 -0.00724 D29 3.13633 -0.00001 0.00001 -0.00073 -0.00072 3.13561 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.013789 0.001800 NO RMS Displacement 0.002713 0.001200 NO Predicted change in Energy=-4.138901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858063 1.615299 2.740400 2 6 0 -0.196067 1.446396 1.615077 3 1 0 -0.524597 2.300620 3.496325 4 1 0 -1.763785 1.076724 2.950381 5 1 0 0.708523 2.004408 1.439609 6 6 0 -0.597316 0.503108 0.507365 7 1 0 -1.550724 0.040878 0.734640 8 1 0 -0.711542 1.066695 -0.414790 9 6 0 0.465836 -0.605404 0.277698 10 1 0 0.222311 -1.154561 -0.625074 11 1 0 1.432677 -0.132966 0.122713 12 6 0 0.545332 -1.555738 1.446433 13 6 0 0.334624 -2.852778 1.369310 14 1 0 0.777830 -1.105886 2.394811 15 1 0 0.394212 -3.487514 2.232975 16 1 0 0.094709 -3.335913 0.439669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316480 0.000000 3 H 1.073446 2.092062 0.000000 4 H 1.074470 2.092231 1.825256 0.000000 5 H 2.073079 1.077241 2.416280 3.042258 0.000000 6 C 2.508267 1.509245 3.488584 2.767311 2.197316 7 H 2.642282 2.141435 3.712987 2.455174 3.075163 8 H 3.205879 2.128438 4.105404 3.525860 2.516880 9 C 3.570593 2.537042 4.448089 3.865747 2.867063 10 H 4.490629 3.458077 5.429741 4.659087 3.805050 11 H 3.893098 2.715575 4.597230 4.435812 2.612850 12 C 3.701263 3.096922 4.496477 3.811002 3.563891 13 C 4.823494 4.338771 5.640918 4.726953 4.872062 14 H 3.193810 2.840881 3.809715 3.395916 3.254403 15 H 5.278672 5.007365 5.995228 5.099401 5.557826 16 H 5.542169 4.933216 6.441831 5.406389 5.467694 6 7 8 9 10 6 C 0.000000 7 H 1.083650 0.000000 8 H 1.086760 1.754342 0.000000 9 C 1.553010 2.166332 2.159091 0.000000 10 H 2.168427 2.534078 2.418736 1.084379 0.000000 11 H 2.161810 3.050469 2.515109 1.087198 1.751522 12 C 2.535023 2.729338 3.452686 1.508441 2.134579 13 C 3.587956 3.511494 4.431675 2.501903 2.621854 14 H 2.835903 3.081137 3.851259 2.197724 3.070941 15 H 4.459364 4.298528 5.382767 3.483504 3.693327 16 H 3.901483 3.767914 4.556655 2.760372 2.430691 11 12 13 14 15 11 H 0.000000 12 C 2.136327 0.000000 13 C 3.187020 1.316304 0.000000 14 H 2.556918 1.075102 2.073576 0.000000 15 H 4.096902 2.091231 1.073480 2.417749 0.000000 16 H 3.485612 2.094197 1.074808 3.043396 1.824454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276759 -0.969218 -0.133083 2 6 0 -1.696875 0.135280 0.287555 3 1 0 -3.008819 -1.485303 0.458553 4 1 0 -2.045118 -1.401116 -1.089270 5 1 0 -1.954898 0.538911 1.252416 6 6 0 -0.659530 0.916061 -0.481936 7 1 0 -0.515636 0.482425 -1.464561 8 1 0 -1.010086 1.935982 -0.615794 9 6 0 0.702912 0.958058 0.262258 10 1 0 1.362653 1.659421 -0.236449 11 1 0 0.536441 1.326215 1.271588 12 6 0 1.352935 -0.402023 0.317427 13 6 0 2.538026 -0.683569 -0.181520 14 1 0 0.773562 -1.173926 0.791071 15 1 0 2.955030 -1.671137 -0.125164 16 1 0 3.142619 0.060999 -0.666596 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0100282 1.9295498 1.6593168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6601630065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000216 0.000089 -0.000169 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692661142 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015706 0.000022935 -0.000021019 2 6 -0.000033481 0.000007217 0.000021108 3 1 0.000014480 -0.000014494 0.000010081 4 1 0.000009547 -0.000006968 0.000009935 5 1 0.000013656 -0.000005546 -0.000008071 6 6 -0.000089101 0.000077811 -0.000018755 7 1 0.000018779 -0.000012031 0.000008892 8 1 0.000020909 -0.000009228 0.000023277 9 6 0.000108239 -0.000078861 -0.000051741 10 1 -0.000003102 -0.000002528 0.000010822 11 1 -0.000016260 0.000005397 -0.000001004 12 6 -0.000033817 0.000018523 0.000044780 13 6 -0.000017806 0.000002890 -0.000012282 14 1 0.000006503 -0.000000631 -0.000014994 15 1 0.000005859 -0.000001639 -0.000000126 16 1 0.000011300 -0.000002848 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108239 RMS 0.000030724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088077 RMS 0.000016579 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -4.76D-07 DEPred=-4.14D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.26D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00208 0.00252 0.00312 0.01832 0.02113 Eigenvalues --- 0.03193 0.03283 0.03372 0.04264 0.04597 Eigenvalues --- 0.04758 0.05400 0.05499 0.09146 0.09714 Eigenvalues --- 0.12714 0.13263 0.15566 0.15964 0.16000 Eigenvalues --- 0.16004 0.16052 0.16842 0.19446 0.20968 Eigenvalues --- 0.22123 0.22853 0.29922 0.31763 0.33851 Eigenvalues --- 0.35198 0.35344 0.35648 0.35799 0.36467 Eigenvalues --- 0.36664 0.36739 0.36803 0.36934 0.37571 Eigenvalues --- 0.63098 0.64777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.62313431D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13491 -0.03165 -0.23590 0.11653 0.01610 Iteration 1 RMS(Cart)= 0.00082977 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48779 0.00000 -0.00004 0.00003 -0.00001 2.48777 R2 2.02852 0.00000 -0.00002 0.00003 0.00001 2.02853 R3 2.03045 0.00000 -0.00002 0.00001 -0.00001 2.03045 R4 2.03569 0.00001 0.00001 0.00002 0.00003 2.03572 R5 2.85206 0.00001 0.00005 -0.00002 0.00002 2.85208 R6 2.04780 -0.00001 0.00003 -0.00005 -0.00002 2.04778 R7 2.05368 -0.00003 -0.00007 -0.00003 -0.00010 2.05358 R8 2.93476 0.00009 0.00019 0.00017 0.00037 2.93513 R9 2.04918 -0.00001 -0.00004 0.00001 -0.00003 2.04915 R10 2.05451 -0.00001 0.00001 -0.00005 -0.00004 2.05447 R11 2.85054 0.00000 0.00002 0.00000 0.00002 2.85056 R12 2.48745 0.00000 0.00003 -0.00003 0.00000 2.48745 R13 2.03165 -0.00001 -0.00004 0.00000 -0.00004 2.03161 R14 2.02858 0.00000 0.00001 -0.00001 0.00000 2.02859 R15 2.03109 0.00000 -0.00001 0.00001 0.00000 2.03109 A1 2.12663 -0.00001 -0.00002 -0.00002 -0.00004 2.12659 A2 2.12542 0.00001 0.00002 0.00003 0.00005 2.12546 A3 2.03114 0.00000 0.00000 -0.00001 -0.00001 2.03113 A4 2.08867 0.00000 0.00005 -0.00001 0.00004 2.08871 A5 2.18203 0.00003 0.00013 0.00000 0.00013 2.18216 A6 2.01247 -0.00002 -0.00018 0.00001 -0.00017 2.01230 A7 1.92471 0.00001 -0.00001 0.00010 0.00009 1.92480 A8 1.90350 0.00000 0.00007 -0.00002 0.00004 1.90354 A9 1.95267 -0.00002 -0.00020 -0.00004 -0.00025 1.95242 A10 1.88252 0.00001 0.00007 0.00017 0.00024 1.88276 A11 1.90588 -0.00001 -0.00010 -0.00003 -0.00013 1.90575 A12 1.89297 0.00001 0.00018 -0.00017 0.00002 1.89299 A13 1.90801 0.00002 0.00013 -0.00009 0.00004 1.90804 A14 1.89621 0.00000 0.00000 -0.00002 -0.00002 1.89619 A15 1.95108 -0.00005 -0.00020 -0.00009 -0.00029 1.95079 A16 1.87664 0.00000 0.00000 0.00011 0.00011 1.87676 A17 1.91539 0.00001 -0.00001 0.00002 0.00002 1.91541 A18 1.91490 0.00003 0.00008 0.00008 0.00016 1.91506 A19 2.17361 -0.00002 0.00000 -0.00008 -0.00008 2.17353 A20 2.01668 0.00000 -0.00004 0.00003 -0.00001 2.01667 A21 2.09279 0.00001 0.00004 0.00005 0.00009 2.09288 A22 2.12541 0.00000 0.00002 -0.00003 -0.00001 2.12539 A23 2.12862 0.00000 0.00000 0.00002 0.00002 2.12864 A24 2.02916 0.00000 -0.00001 0.00001 -0.00001 2.02916 D1 0.00356 -0.00001 -0.00042 0.00028 -0.00014 0.00343 D2 3.13966 -0.00003 -0.00051 -0.00019 -0.00070 3.13896 D3 3.14137 0.00002 0.00019 0.00015 0.00034 -3.14148 D4 -0.00572 0.00001 0.00009 -0.00032 -0.00023 -0.00594 D5 0.07788 0.00000 0.00100 0.00008 0.00108 0.07895 D6 2.14205 0.00002 0.00112 0.00033 0.00145 2.14350 D7 -2.04700 0.00001 0.00126 0.00008 0.00134 -2.04566 D8 -3.06900 -0.00002 0.00091 -0.00037 0.00053 -3.06846 D9 -1.00482 0.00000 0.00103 -0.00012 0.00091 -1.00392 D10 1.08931 0.00000 0.00117 -0.00037 0.00080 1.09011 D11 -2.97763 -0.00001 -0.00012 0.00007 -0.00005 -2.97768 D12 -0.93442 0.00000 -0.00005 0.00014 0.00009 -0.93433 D13 1.18125 0.00000 -0.00007 0.00017 0.00010 1.18134 D14 1.16988 0.00000 0.00009 0.00000 0.00009 1.16997 D15 -3.07009 0.00001 0.00016 0.00007 0.00023 -3.06986 D16 -0.95442 0.00001 0.00014 0.00010 0.00023 -0.95419 D17 -0.87734 -0.00001 -0.00004 -0.00010 -0.00014 -0.87748 D18 1.16587 0.00000 0.00003 -0.00002 0.00001 1.16587 D19 -3.00165 0.00000 0.00001 0.00000 0.00001 -3.00164 D20 2.10883 0.00001 0.00004 0.00053 0.00057 2.10940 D21 -1.01623 0.00000 -0.00001 0.00027 0.00026 -1.01597 D22 -0.01121 0.00001 0.00002 0.00069 0.00071 -0.01051 D23 -3.13627 0.00001 -0.00004 0.00043 0.00040 -3.13587 D24 -2.06955 -0.00001 -0.00004 0.00050 0.00046 -2.06908 D25 1.08858 -0.00001 -0.00009 0.00024 0.00015 1.08873 D26 -3.13162 -0.00001 0.00007 -0.00040 -0.00032 -3.13195 D27 0.01123 0.00001 0.00000 0.00013 0.00013 0.01137 D28 -0.00724 0.00000 0.00013 -0.00013 0.00000 -0.00724 D29 3.13561 0.00001 0.00006 0.00040 0.00046 3.13607 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002660 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-7.636964D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857548 1.614646 2.740545 2 6 0 -0.196298 1.446577 1.614668 3 1 0 -0.523662 2.299571 3.496651 4 1 0 -1.762791 1.075472 2.951037 5 1 0 0.708013 2.004954 1.438832 6 6 0 -0.597506 0.503322 0.506895 7 1 0 -1.550872 0.040979 0.734065 8 1 0 -0.711409 1.066831 -0.415284 9 6 0 0.465875 -0.605332 0.277662 10 1 0 0.222642 -1.154657 -0.625070 11 1 0 1.432739 -0.132880 0.123010 12 6 0 0.544635 -1.555373 1.446696 13 6 0 0.334408 -2.852490 1.369584 14 1 0 0.776423 -1.105264 2.395102 15 1 0 0.393699 -3.487108 2.233359 16 1 0 0.095610 -3.335881 0.439789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316472 0.000000 3 H 1.073452 2.092039 0.000000 4 H 1.074467 2.092248 1.825255 0.000000 5 H 2.073109 1.077256 2.416287 3.042298 0.000000 6 C 2.508357 1.509257 3.488639 2.767503 2.197222 7 H 2.642553 2.141503 3.713257 2.455616 3.075135 8 H 3.206356 2.128439 4.105866 3.526698 2.516462 9 C 3.570091 2.537004 4.447419 3.865099 2.867149 10 H 4.490347 3.458085 5.429295 4.658751 3.805052 11 H 3.892397 2.715417 4.596279 4.435005 2.612844 12 C 3.699889 3.096595 4.494904 3.809016 3.564082 13 C 4.822406 4.338628 5.639542 4.725265 4.872283 14 H 3.191723 2.840273 3.807431 3.392975 3.254626 15 H 5.277381 5.007207 5.993589 5.097318 5.558131 16 H 5.541634 4.933301 6.440980 5.405558 5.467875 6 7 8 9 10 6 C 0.000000 7 H 1.083638 0.000000 8 H 1.086706 1.754444 0.000000 9 C 1.553204 2.166400 2.159236 0.000000 10 H 2.168613 2.534195 2.418981 1.084364 0.000000 11 H 2.161948 3.050500 2.515241 1.087177 1.751567 12 C 2.534944 2.728980 3.452618 1.508450 2.134589 13 C 3.588060 3.511457 4.431768 2.501859 2.621789 14 H 2.835587 3.080457 3.850962 2.197709 3.070921 15 H 4.459451 4.298446 5.382837 3.483475 3.693266 16 H 3.901846 3.768380 4.557006 2.760304 2.430598 11 12 13 14 15 11 H 0.000000 12 C 2.136436 0.000000 13 C 3.186936 1.316304 0.000000 14 H 2.557085 1.075080 2.073611 0.000000 15 H 4.096832 2.091225 1.073482 2.417813 0.000000 16 H 3.485324 2.094206 1.074807 3.043421 1.824451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275864 -0.969748 -0.132916 2 6 0 -1.696990 0.135459 0.287229 3 1 0 -3.007485 -1.486187 0.458961 4 1 0 -2.043514 -1.402151 -1.088699 5 1 0 -1.955482 0.539415 1.251844 6 6 0 -0.659666 0.916478 -0.482074 7 1 0 -0.515489 0.483001 -1.464715 8 1 0 -1.010162 1.936406 -0.615606 9 6 0 0.702794 0.958148 0.262512 10 1 0 1.362726 1.659565 -0.235833 11 1 0 0.536101 1.325903 1.271930 12 6 0 1.352434 -0.402152 0.317055 13 6 0 2.537796 -0.683514 -0.181349 14 1 0 0.772675 -1.174183 0.789967 15 1 0 2.954694 -1.671144 -0.125263 16 1 0 3.142908 0.061349 -0.665322 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075978 1.9302614 1.6596181 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6654741127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000031 -0.000044 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692661220 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002738 0.000008056 -0.000001116 2 6 -0.000000085 -0.000010795 0.000000596 3 1 0.000000904 -0.000001691 -0.000000166 4 1 0.000001577 -0.000000819 0.000001204 5 1 -0.000001922 0.000003483 0.000001850 6 6 -0.000018798 0.000025674 0.000001015 7 1 0.000008225 -0.000000873 -0.000000010 8 1 0.000001043 -0.000001203 -0.000003232 9 6 0.000014759 -0.000019514 -0.000001932 10 1 -0.000003432 0.000000653 0.000001807 11 1 -0.000006105 0.000001493 0.000002764 12 6 0.000010928 0.000001948 -0.000002097 13 6 0.000012923 -0.000006485 -0.000002769 14 1 -0.000004375 -0.000000633 -0.000001449 15 1 -0.000007505 -0.000000606 0.000001579 16 1 -0.000005399 0.000001314 0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025674 RMS 0.000007127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023678 RMS 0.000004312 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -7.87D-08 DEPred=-7.64D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.13D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00213 0.00242 0.00312 0.01912 0.02130 Eigenvalues --- 0.03184 0.03321 0.03494 0.04266 0.04630 Eigenvalues --- 0.04837 0.05273 0.05452 0.09042 0.09425 Eigenvalues --- 0.12709 0.13228 0.15362 0.15984 0.15999 Eigenvalues --- 0.16014 0.16044 0.16877 0.19244 0.21091 Eigenvalues --- 0.22134 0.23135 0.28756 0.31725 0.33528 Eigenvalues --- 0.35126 0.35252 0.35630 0.35883 0.36471 Eigenvalues --- 0.36664 0.36717 0.36792 0.36920 0.37116 Eigenvalues --- 0.63114 0.64852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.18347557D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87604 0.17394 -0.05062 -0.02234 0.02297 Iteration 1 RMS(Cart)= 0.00013430 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48777 0.00000 -0.00001 0.00002 0.00000 2.48777 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85208 0.00000 0.00001 -0.00002 0.00000 2.85208 R6 2.04778 -0.00001 0.00001 -0.00003 -0.00002 2.04776 R7 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R8 2.93513 0.00002 0.00000 0.00010 0.00010 2.93523 R9 2.04915 0.00000 -0.00001 0.00001 0.00000 2.04915 R10 2.05447 -0.00001 0.00000 -0.00002 -0.00002 2.05445 R11 2.85056 0.00000 0.00001 -0.00001 0.00000 2.85056 R12 2.48745 0.00001 0.00000 0.00000 0.00001 2.48746 R13 2.03161 0.00000 -0.00001 0.00000 -0.00001 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.12659 0.00000 -0.00001 0.00000 -0.00001 2.12658 A2 2.12546 0.00000 0.00001 0.00001 0.00001 2.12547 A3 2.03113 0.00000 0.00000 -0.00001 0.00000 2.03113 A4 2.08871 -0.00001 -0.00001 -0.00002 -0.00003 2.08869 A5 2.18216 0.00000 0.00002 0.00001 0.00003 2.18219 A6 2.01230 0.00000 -0.00001 0.00001 0.00000 2.01230 A7 1.92480 0.00000 0.00002 -0.00003 -0.00001 1.92479 A8 1.90354 0.00000 -0.00001 0.00004 0.00003 1.90358 A9 1.95242 0.00001 0.00000 0.00002 0.00001 1.95244 A10 1.88276 0.00000 0.00000 0.00003 0.00003 1.88279 A11 1.90575 -0.00001 -0.00002 -0.00003 -0.00005 1.90570 A12 1.89299 0.00000 0.00002 -0.00003 -0.00001 1.89298 A13 1.90804 0.00000 -0.00002 -0.00002 -0.00003 1.90801 A14 1.89619 -0.00001 -0.00001 -0.00002 -0.00003 1.89616 A15 1.95079 0.00001 0.00001 0.00001 0.00002 1.95081 A16 1.87676 0.00000 0.00000 0.00003 0.00003 1.87679 A17 1.91541 0.00000 -0.00001 0.00001 0.00000 1.91541 A18 1.91506 0.00000 0.00003 -0.00001 0.00002 1.91508 A19 2.17353 0.00000 0.00001 -0.00002 -0.00001 2.17352 A20 2.01667 0.00000 0.00000 0.00001 0.00000 2.01667 A21 2.09288 0.00000 -0.00001 0.00001 0.00000 2.09288 A22 2.12539 0.00000 0.00001 0.00000 0.00001 2.12540 A23 2.12864 0.00000 -0.00001 0.00000 0.00000 2.12863 A24 2.02916 0.00000 0.00000 0.00000 0.00000 2.02915 D1 0.00343 0.00000 -0.00005 -0.00004 -0.00010 0.00333 D2 3.13896 0.00000 0.00002 -0.00003 -0.00001 3.13896 D3 -3.14148 0.00000 0.00000 0.00000 0.00001 -3.14147 D4 -0.00594 0.00000 0.00008 0.00002 0.00010 -0.00585 D5 0.07895 0.00000 0.00010 -0.00009 0.00001 0.07896 D6 2.14350 0.00000 0.00011 -0.00005 0.00006 2.14356 D7 -2.04566 0.00000 0.00012 -0.00004 0.00007 -2.04558 D8 -3.06846 0.00000 0.00017 -0.00008 0.00010 -3.06837 D9 -1.00392 0.00000 0.00018 -0.00003 0.00015 -1.00377 D10 1.09011 0.00000 0.00019 -0.00003 0.00016 1.09027 D11 -2.97768 0.00000 0.00007 -0.00008 -0.00001 -2.97770 D12 -0.93433 0.00000 0.00006 -0.00007 -0.00001 -0.93434 D13 1.18134 0.00000 0.00009 -0.00009 0.00000 1.18135 D14 1.16997 0.00000 0.00006 -0.00003 0.00002 1.17000 D15 -3.06986 0.00000 0.00005 -0.00002 0.00003 -3.06983 D16 -0.95419 0.00000 0.00008 -0.00004 0.00004 -0.95415 D17 -0.87748 0.00000 0.00006 -0.00003 0.00002 -0.87746 D18 1.16587 0.00000 0.00005 -0.00002 0.00003 1.16590 D19 -3.00164 0.00000 0.00008 -0.00004 0.00004 -3.00160 D20 2.10940 0.00000 -0.00027 0.00004 -0.00023 2.10917 D21 -1.01597 0.00000 -0.00019 0.00012 -0.00007 -1.01603 D22 -0.01051 0.00000 -0.00024 0.00005 -0.00019 -0.01070 D23 -3.13587 0.00000 -0.00016 0.00013 -0.00003 -3.13591 D24 -2.06908 0.00000 -0.00025 0.00001 -0.00025 -2.06933 D25 1.08873 0.00000 -0.00018 0.00009 -0.00008 1.08865 D26 -3.13195 0.00001 0.00008 0.00018 0.00025 -3.13169 D27 0.01137 0.00000 0.00001 -0.00003 -0.00002 0.01135 D28 -0.00724 0.00000 0.00000 0.00009 0.00008 -0.00716 D29 3.13607 -0.00001 -0.00007 -0.00012 -0.00019 3.13588 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-5.523854D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8447 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7799 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3751 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6745 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.0286 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.2961 -DE/DX = 0.0 ! ! A7 A(2,6,7) 110.283 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.0651 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.8655 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8741 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1916 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4604 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3228 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6434 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7723 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5302 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7451 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7249 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.5338 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5466 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9131 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7761 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9618 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.262 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.1964 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.8493 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9934 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.3405 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 4.5237 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 122.8134 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -117.2075 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -175.8099 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -57.5202 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 62.4589 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -170.6086 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -53.533 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 67.6859 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0346 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8898 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6709 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.276 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.7996 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9814 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 120.8599 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -58.2106 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -0.6019 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -179.6724 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -118.5498 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 62.3798 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.4473 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.6513 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4148 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857548 1.614646 2.740545 2 6 0 -0.196298 1.446577 1.614668 3 1 0 -0.523662 2.299571 3.496651 4 1 0 -1.762791 1.075472 2.951037 5 1 0 0.708013 2.004954 1.438832 6 6 0 -0.597506 0.503322 0.506895 7 1 0 -1.550872 0.040979 0.734065 8 1 0 -0.711409 1.066831 -0.415284 9 6 0 0.465875 -0.605332 0.277662 10 1 0 0.222642 -1.154657 -0.625070 11 1 0 1.432739 -0.132880 0.123010 12 6 0 0.544635 -1.555373 1.446696 13 6 0 0.334408 -2.852490 1.369584 14 1 0 0.776423 -1.105264 2.395102 15 1 0 0.393699 -3.487108 2.233359 16 1 0 0.095610 -3.335881 0.439789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316472 0.000000 3 H 1.073452 2.092039 0.000000 4 H 1.074467 2.092248 1.825255 0.000000 5 H 2.073109 1.077256 2.416287 3.042298 0.000000 6 C 2.508357 1.509257 3.488639 2.767503 2.197222 7 H 2.642553 2.141503 3.713257 2.455616 3.075135 8 H 3.206356 2.128439 4.105866 3.526698 2.516462 9 C 3.570091 2.537004 4.447419 3.865099 2.867149 10 H 4.490347 3.458085 5.429295 4.658751 3.805052 11 H 3.892397 2.715417 4.596279 4.435005 2.612844 12 C 3.699889 3.096595 4.494904 3.809016 3.564082 13 C 4.822406 4.338628 5.639542 4.725265 4.872283 14 H 3.191723 2.840273 3.807431 3.392975 3.254626 15 H 5.277381 5.007207 5.993589 5.097318 5.558131 16 H 5.541634 4.933301 6.440980 5.405558 5.467875 6 7 8 9 10 6 C 0.000000 7 H 1.083638 0.000000 8 H 1.086706 1.754444 0.000000 9 C 1.553204 2.166400 2.159236 0.000000 10 H 2.168613 2.534195 2.418981 1.084364 0.000000 11 H 2.161948 3.050500 2.515241 1.087177 1.751567 12 C 2.534944 2.728980 3.452618 1.508450 2.134589 13 C 3.588060 3.511457 4.431768 2.501859 2.621789 14 H 2.835587 3.080457 3.850962 2.197709 3.070921 15 H 4.459451 4.298446 5.382837 3.483475 3.693266 16 H 3.901846 3.768380 4.557006 2.760304 2.430598 11 12 13 14 15 11 H 0.000000 12 C 2.136436 0.000000 13 C 3.186936 1.316304 0.000000 14 H 2.557085 1.075080 2.073611 0.000000 15 H 4.096832 2.091225 1.073482 2.417813 0.000000 16 H 3.485324 2.094206 1.074807 3.043421 1.824451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275864 -0.969748 -0.132916 2 6 0 -1.696990 0.135459 0.287229 3 1 0 -3.007485 -1.486187 0.458961 4 1 0 -2.043514 -1.402151 -1.088699 5 1 0 -1.955482 0.539415 1.251844 6 6 0 -0.659666 0.916478 -0.482074 7 1 0 -0.515489 0.483001 -1.464715 8 1 0 -1.010162 1.936406 -0.615606 9 6 0 0.702794 0.958148 0.262512 10 1 0 1.362726 1.659565 -0.235833 11 1 0 0.536101 1.325903 1.271930 12 6 0 1.352434 -0.402152 0.317055 13 6 0 2.537796 -0.683514 -0.181349 14 1 0 0.772675 -1.174183 0.789967 15 1 0 2.954694 -1.671144 -0.125263 16 1 0 3.142908 0.061349 -0.665322 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075978 1.9302614 1.6596181 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01304 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10366 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53736 1.59662 1.63880 1.66025 Alpha virt. eigenvalues -- 1.73924 1.77061 2.01323 2.08158 2.33005 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195648 0.541977 0.395993 0.399409 -0.041053 -0.078904 2 C 0.541977 5.288902 -0.051577 -0.054380 0.397755 0.270167 3 H 0.395993 -0.051577 0.466344 -0.021369 -0.002096 0.002579 4 H 0.399409 -0.054380 -0.021369 0.464953 0.002299 -0.001786 5 H -0.041053 0.397755 -0.002096 0.002299 0.460401 -0.040632 6 C -0.078904 0.270167 0.002579 -0.001786 -0.040632 5.455969 7 H 0.001850 -0.048852 0.000054 0.002247 0.002209 0.388733 8 H 0.001060 -0.048694 -0.000063 0.000055 -0.000655 0.386853 9 C 0.000615 -0.091488 -0.000071 0.000001 0.000038 0.248848 10 H -0.000048 0.003525 0.000001 0.000000 -0.000037 -0.037508 11 H 0.000180 -0.001455 0.000000 0.000006 0.001979 -0.048718 12 C 0.000109 -0.000171 0.000002 0.000066 0.000154 -0.090479 13 C 0.000054 0.000198 0.000000 0.000004 0.000000 0.000541 14 H 0.001674 0.004261 0.000035 0.000050 0.000078 -0.001728 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000012 7 8 9 10 11 12 1 C 0.001850 0.001060 0.000615 -0.000048 0.000180 0.000109 2 C -0.048852 -0.048694 -0.091488 0.003525 -0.001455 -0.000171 3 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 4 H 0.002247 0.000055 0.000001 0.000000 0.000006 0.000066 5 H 0.002209 -0.000655 0.000038 -0.000037 0.001979 0.000154 6 C 0.388733 0.386853 0.248848 -0.037508 -0.048718 -0.090479 7 H 0.489415 -0.021922 -0.041341 -0.000745 0.003157 -0.000315 8 H -0.021922 0.503828 -0.044838 -0.002192 -0.000458 0.004086 9 C -0.041341 -0.044838 5.462644 0.393967 0.383748 0.265653 10 H -0.000745 -0.002192 0.393967 0.491665 -0.023285 -0.050607 11 H 0.003157 -0.000458 0.383748 -0.023285 0.514261 -0.048373 12 C -0.000315 0.004086 0.265653 -0.050607 -0.048373 5.290725 13 C 0.000862 -0.000026 -0.080358 0.001973 0.000663 0.544571 14 H 0.000339 0.000020 -0.039532 0.002172 -0.000047 0.394985 15 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051776 16 H 0.000046 -0.000001 -0.001840 0.002396 0.000083 -0.054819 13 14 15 16 1 C 0.000054 0.001674 0.000000 0.000000 2 C 0.000198 0.004261 0.000001 -0.000001 3 H 0.000000 0.000035 0.000000 0.000000 4 H 0.000004 0.000050 0.000000 0.000000 5 H 0.000000 0.000078 0.000000 0.000000 6 C 0.000541 -0.001728 -0.000070 0.000012 7 H 0.000862 0.000339 -0.000011 0.000046 8 H -0.000026 0.000020 0.000001 -0.000001 9 C -0.080358 -0.039532 0.002671 -0.001840 10 H 0.001973 0.002172 0.000058 0.002396 11 H 0.000663 -0.000047 -0.000066 0.000083 12 C 0.544571 0.394985 -0.051776 -0.054819 13 C 5.195729 -0.038968 0.396779 0.399797 14 H -0.038968 0.441872 -0.001941 0.002189 15 H 0.396779 -0.001941 0.467845 -0.021971 16 H 0.399797 0.002189 -0.021971 0.472545 Mulliken charges: 1 1 C -0.418566 2 C -0.210168 3 H 0.210167 4 H 0.208446 5 H 0.219560 6 C -0.453878 7 H 0.224272 8 H 0.222946 9 C -0.458718 10 H 0.218665 11 H 0.218324 12 C -0.203814 13 C -0.421821 14 H 0.234540 15 H 0.208479 16 H 0.201565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000047 2 C 0.009392 6 C -0.006660 9 C -0.021729 12 C 0.030726 13 C -0.011777 Electronic spatial extent (au): = 772.0209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2969 Z= 0.0519 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0488 YY= -37.4380 ZZ= -39.2188 XY= 0.8905 XZ= -2.1000 YZ= 0.1632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1469 YY= 1.4638 ZZ= -0.3169 XY= 0.8905 XZ= -2.1000 YZ= 0.1632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7553 YYY= -0.4730 ZZZ= 0.0857 XYY= 0.1307 XXY= -4.9259 XXZ= -1.0516 XZZ= -4.0079 YZZ= 0.8155 YYZ= -0.1320 XYZ= -1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8019 YYYY= -212.9015 ZZZZ= -89.9988 XXXY= 11.2245 XXXZ= -30.2760 YYYX= -2.8054 YYYZ= -1.4235 ZZZX= -2.5766 ZZZY= 2.9705 XXYY= -148.5260 XXZZ= -145.8704 YYZZ= -50.9608 XXYZ= -1.3012 YYXZ= 0.0224 ZZXY= 3.3548 N-N= 2.176654741127D+02 E-N=-9.735477719045D+02 KE= 2.312810848272D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RHF|3-21G|C6H10|MTN113|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.85 75479799,1.6146456268,2.7405454685|C,-0.1962975576,1.4465769458,1.6146 679438|H,-0.5236615462,2.2995707715,3.4966513391|H,-1.7627914513,1.075 4721744,2.9510366138|H,0.7080130862,2.0049544101,1.438832031|C,-0.5975 063381,0.5033224885,0.5068953337|H,-1.550871552,0.0409794888,0.7340650 868|H,-0.7114086634,1.0668310465,-0.4152841953|C,0.4658752328,-0.60533 22831,0.2776616948|H,0.222642091,-1.1546565069,-0.6250703333|H,1.43273 93516,-0.1328799478,0.1230095627|C,0.5446354042,-1.5553726708,1.446696 294|C,0.3344081341,-2.8524902391,1.3695843626|H,0.776422709,-1.1052637 45,2.3951019421|H,0.3936985089,-3.4871082593,2.2333593072|H,0.09560968 09,-3.3358814805,0.4397890585||Version=EM64W-G09RevD.01|State=1-A|HF=- 231.6926612|RMSD=4.258e-009|RMSF=7.127e-006|Dipole=0.0157172,0.0933318 ,-0.0948914|Quadrupole=-0.9595711,-0.3589229,1.3184939,1.521933,-0.101 1772,0.3921643|PG=C01 [X(C6H10)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 11:11:34 2015.