Entering Link 1 = C:\G09W\l1.exe PID= 3584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\anti2_opt_aga in.chk --------------------------------- # opt hf/3-21g* geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=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=5,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- anti2 opt again --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5603 0.21215 -0.4901 C 0.5603 -0.21215 0.4901 C -1.87946 -0.44104 -0.18057 C 1.87946 0.44104 0.18057 C -2.99918 0.20317 0.15032 C 2.99918 -0.20317 -0.15033 H -0.2436 -0.05322 -1.50924 H -0.67351 1.30408 -0.47002 H 0.2436 0.05322 1.50924 H 0.67351 -1.30408 0.47002 H -1.89033 -1.53193 -0.22554 H 1.89033 1.53193 0.22554 H -3.9224 -0.32655 0.37009 H -3.03688 1.28939 0.20996 H 3.92239 0.32655 -0.3701 H 3.03687 -1.28939 -0.20997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 estimate D2E/DX2 ! ! R2 R(1,3) 1.5042 estimate D2E/DX2 ! ! R3 R(1,7) 1.0997 estimate D2E/DX2 ! ! R4 R(1,8) 1.098 estimate D2E/DX2 ! ! R5 R(2,4) 1.5042 estimate D2E/DX2 ! ! R6 R(2,9) 1.0997 estimate D2E/DX2 ! ! R7 R(2,10) 1.098 estimate D2E/DX2 ! ! R8 R(3,5) 1.3335 estimate D2E/DX2 ! ! R9 R(3,11) 1.0919 estimate D2E/DX2 ! ! R10 R(4,6) 1.3335 estimate D2E/DX2 ! ! R11 R(4,12) 1.0919 estimate D2E/DX2 ! ! R12 R(5,13) 1.0868 estimate D2E/DX2 ! ! R13 R(5,14) 1.0885 estimate D2E/DX2 ! ! R14 R(6,15) 1.0868 estimate D2E/DX2 ! ! R15 R(6,16) 1.0885 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.675 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.1906 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.6109 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.7837 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.7348 estimate D2E/DX2 ! ! A6 A(7,1,8) 106.6559 estimate D2E/DX2 ! ! A7 A(1,2,4) 112.675 estimate D2E/DX2 ! ! A8 A(1,2,9) 108.1906 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.6109 estimate D2E/DX2 ! ! A10 A(4,2,9) 109.7837 estimate D2E/DX2 ! ! A11 A(4,2,10) 109.7347 estimate D2E/DX2 ! ! A12 A(9,2,10) 106.6559 estimate D2E/DX2 ! ! A13 A(1,3,5) 125.2859 estimate D2E/DX2 ! ! A14 A(1,3,11) 115.7286 estimate D2E/DX2 ! ! A15 A(5,3,11) 118.9809 estimate D2E/DX2 ! ! A16 A(2,4,6) 125.2858 estimate D2E/DX2 ! ! A17 A(2,4,12) 115.7286 estimate D2E/DX2 ! ! A18 A(6,4,12) 118.9809 estimate D2E/DX2 ! ! A19 A(3,5,13) 121.869 estimate D2E/DX2 ! ! A20 A(3,5,14) 121.6516 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.4789 estimate D2E/DX2 ! ! A22 A(4,6,15) 121.869 estimate D2E/DX2 ! ! A23 A(4,6,16) 121.6515 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.4789 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -58.4387 estimate D2E/DX2 ! ! D3 D(3,1,2,10) 57.4969 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 58.4388 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -180.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -64.0643 estimate D2E/DX2 ! ! D7 D(8,1,2,4) -57.4968 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 64.0645 estimate D2E/DX2 ! ! D9 D(8,1,2,10) -179.9999 estimate D2E/DX2 ! ! D10 D(2,1,3,5) 118.5886 estimate D2E/DX2 ! ! D11 D(2,1,3,11) -60.6123 estimate D2E/DX2 ! ! D12 D(7,1,3,5) -120.7586 estimate D2E/DX2 ! ! D13 D(7,1,3,11) 60.0404 estimate D2E/DX2 ! ! D14 D(8,1,3,5) -3.845 estimate D2E/DX2 ! ! D15 D(8,1,3,11) 176.9541 estimate D2E/DX2 ! ! D16 D(1,2,4,6) -118.5883 estimate D2E/DX2 ! ! D17 D(1,2,4,12) 60.6126 estimate D2E/DX2 ! ! D18 D(9,2,4,6) 120.759 estimate D2E/DX2 ! ! D19 D(9,2,4,12) -60.0402 estimate D2E/DX2 ! ! D20 D(10,2,4,6) 3.8453 estimate D2E/DX2 ! ! D21 D(10,2,4,12) -176.9538 estimate D2E/DX2 ! ! D22 D(1,3,5,13) -179.5641 estimate D2E/DX2 ! ! D23 D(1,3,5,14) 0.7187 estimate D2E/DX2 ! ! D24 D(11,3,5,13) -0.387 estimate D2E/DX2 ! ! D25 D(11,3,5,14) 179.8958 estimate D2E/DX2 ! ! D26 D(2,4,6,15) 179.564 estimate D2E/DX2 ! ! D27 D(2,4,6,16) -0.7187 estimate D2E/DX2 ! ! D28 D(12,4,6,15) 0.387 estimate D2E/DX2 ! ! D29 D(12,4,6,16) -179.8958 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 -0.560299 0.212147 -0.490099 2 6 0 0.560300 -0.212147 0.490102 3 6 0 -1.879456 -0.441044 -0.180568 4 6 0 1.879457 0.441045 0.180571 5 6 0 -2.999178 0.203168 0.150323 6 6 0 2.999176 -0.203168 -0.150327 7 1 0 -0.243598 -0.053224 -1.509235 8 1 0 -0.673511 1.304077 -0.470023 9 1 0 0.243598 0.053224 1.509238 10 1 0 0.673513 -1.304077 0.470025 11 1 0 -1.890326 -1.531932 -0.225536 12 1 0 1.890328 1.531932 0.225543 13 1 0 -3.922395 -0.326553 0.370094 14 1 0 -3.036878 1.289386 0.209959 15 1 0 3.922394 0.326551 -0.370100 16 1 0 3.036873 -1.289386 -0.209968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548083 0.000000 3 C 1.504209 2.540591 0.000000 4 C 2.540591 1.504209 3.877877 0.000000 5 C 2.521577 3.599697 1.333519 4.884524 0.000000 6 C 3.599693 2.521576 4.884522 1.333519 6.019613 7 H 1.099709 2.160754 2.142847 2.758098 3.226932 8 H 1.097967 2.177858 2.140919 2.772317 2.646801 9 H 2.160753 1.099709 2.758098 2.142848 3.519194 10 H 2.177858 1.097967 2.772318 2.140919 3.982795 11 H 2.209248 2.873941 1.091868 4.274204 2.093177 12 H 2.873943 2.209249 4.274206 1.091868 5.067400 13 H 3.511954 4.485760 2.118947 5.855477 1.086846 14 H 2.789977 3.908039 2.118142 4.989078 1.088507 15 H 4.485758 3.511954 5.855475 2.118948 6.942206 16 H 3.908033 2.789974 4.989072 2.118142 6.228277 6 7 8 9 10 6 C 0.000000 7 H 3.519190 0.000000 8 H 3.982791 1.762684 0.000000 9 H 3.226934 3.059391 2.514597 0.000000 10 H 2.646799 2.514597 3.082310 1.762684 0.000000 11 H 5.067396 2.558549 3.095700 3.174238 2.666270 12 H 2.093178 3.174243 2.666271 2.558549 3.095700 13 H 6.942205 4.140065 3.730952 4.335594 4.699778 14 H 6.228280 3.544100 2.459288 3.738683 4.534390 15 H 1.086846 4.335591 4.699775 4.140068 3.730950 16 H 1.088508 3.738674 4.534383 3.544101 2.459284 11 12 13 14 15 11 H 0.000000 12 H 4.887134 0.000000 13 H 2.436600 6.104311 0.000000 14 H 3.076373 4.933197 1.849606 0.000000 15 H 6.104308 2.436602 7.906653 7.049468 0.000000 16 H 4.933190 3.076373 7.049464 6.611873 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560299 0.212147 -0.490099 2 6 0 0.560300 -0.212147 0.490102 3 6 0 -1.879456 -0.441044 -0.180568 4 6 0 1.879457 0.441045 0.180571 5 6 0 -2.999178 0.203168 0.150323 6 6 0 2.999176 -0.203168 -0.150327 7 1 0 -0.243598 -0.053224 -1.509235 8 1 0 -0.673511 1.304077 -0.470023 9 1 0 0.243598 0.053223 1.509238 10 1 0 0.673513 -1.304077 0.470025 11 1 0 -1.890326 -1.531932 -0.225536 12 1 0 1.890328 1.531932 0.225543 13 1 0 -3.922395 -0.326553 0.370094 14 1 0 -3.036878 1.289386 0.209959 15 1 0 3.922394 0.326551 -0.370100 16 1 0 3.036873 -1.289386 -0.209968 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773232 1.3347683 1.3143443 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859352149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690238793 A.U. after 11 cycles Convg = 0.4004D-08 -V/T = 2.0031 ********************************************************************** 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 -- -11.17815 -11.17795 -11.17249 -11.17227 -11.16451 Alpha occ. eigenvalues -- -11.16451 -1.09650 -1.04904 -0.97259 -0.86454 Alpha occ. eigenvalues -- -0.75864 -0.74913 -0.65316 -0.63455 -0.61037 Alpha occ. eigenvalues -- -0.56329 -0.56226 -0.52749 -0.49478 -0.47791 Alpha occ. eigenvalues -- -0.46616 -0.36866 -0.35088 Alpha virt. eigenvalues -- 0.18001 0.18952 0.28106 0.28152 0.29985 Alpha virt. eigenvalues -- 0.31888 0.32837 0.33612 0.36941 0.37012 Alpha virt. eigenvalues -- 0.37216 0.38895 0.44186 0.51460 0.52518 Alpha virt. eigenvalues -- 0.59915 0.60083 0.86537 0.90417 0.92996 Alpha virt. eigenvalues -- 0.95161 0.98856 1.00250 1.01310 1.01995 Alpha virt. eigenvalues -- 1.09375 1.10352 1.11018 1.11367 1.12536 Alpha virt. eigenvalues -- 1.18550 1.21124 1.26752 1.29545 1.31878 Alpha virt. eigenvalues -- 1.35289 1.35545 1.37878 1.38295 1.41241 Alpha virt. eigenvalues -- 1.41633 1.44692 1.61613 1.65916 1.71083 Alpha virt. eigenvalues -- 1.75441 1.80528 1.97492 2.13806 2.21511 Alpha virt. eigenvalues -- 2.53073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.461398 0.231707 0.270576 -0.078471 -0.076455 0.000907 2 C 0.231707 5.461398 -0.078471 0.270576 0.000907 -0.076455 3 C 0.270576 -0.078471 5.264030 0.004095 0.544995 -0.000048 4 C -0.078471 0.270576 0.004095 5.264030 -0.000048 0.544995 5 C -0.076455 0.000907 0.544995 -0.000048 5.195864 0.000000 6 C 0.000907 -0.076455 -0.000048 0.544995 0.000000 5.195865 7 H 0.381538 -0.049706 -0.046212 0.001034 0.000583 0.000725 8 H 0.390793 -0.043093 -0.049913 -0.000051 0.001549 0.000148 9 H -0.049706 0.381538 0.001034 -0.046212 0.000725 0.000583 10 H -0.043093 0.390793 -0.000051 -0.049913 0.000148 0.001549 11 H -0.040466 -0.000193 0.395719 -0.000029 -0.040193 0.000002 12 H -0.000193 -0.040466 -0.000029 0.395719 0.000002 -0.040193 13 H 0.002419 -0.000062 -0.049245 0.000000 0.393484 0.000000 14 H -0.001418 0.000033 -0.053512 0.000000 0.396746 0.000000 15 H -0.000062 0.002419 0.000000 -0.049245 0.000000 0.393484 16 H 0.000033 -0.001418 0.000000 -0.053512 0.000000 0.396747 7 8 9 10 11 12 1 C 0.381538 0.390793 -0.049706 -0.043093 -0.040466 -0.000193 2 C -0.049706 -0.043093 0.381538 0.390793 -0.000193 -0.040466 3 C -0.046212 -0.049913 0.001034 -0.000051 0.395719 -0.000029 4 C 0.001034 -0.000051 -0.046212 -0.049913 -0.000029 0.395719 5 C 0.000583 0.001549 0.000725 0.000148 -0.040193 0.000002 6 C 0.000725 0.000148 0.000583 0.001549 0.000002 -0.040193 7 H 0.506349 -0.023168 0.003370 -0.001198 -0.000446 0.000205 8 H -0.023168 0.503198 -0.001198 0.002746 0.002215 0.001498 9 H 0.003370 -0.001198 0.506349 -0.023168 0.000205 -0.000446 10 H -0.001198 0.002746 -0.023168 0.503198 0.001498 0.002215 11 H -0.000446 0.002215 0.000205 0.001498 0.463287 0.000000 12 H 0.000205 0.001498 -0.000446 0.002215 0.000000 0.463286 13 H -0.000056 0.000059 -0.000008 0.000000 -0.001905 0.000000 14 H 0.000053 0.002273 0.000044 0.000003 0.002168 0.000000 15 H -0.000008 0.000000 -0.000056 0.000059 0.000000 -0.001905 16 H 0.000044 0.000003 0.000053 0.002273 0.000000 0.002168 13 14 15 16 1 C 0.002419 -0.001418 -0.000062 0.000033 2 C -0.000062 0.000033 0.002419 -0.001418 3 C -0.049245 -0.053512 0.000000 0.000000 4 C 0.000000 0.000000 -0.049245 -0.053512 5 C 0.393484 0.396746 0.000000 0.000000 6 C 0.000000 0.000000 0.393484 0.396747 7 H -0.000056 0.000053 -0.000008 0.000044 8 H 0.000059 0.002273 0.000000 0.000003 9 H -0.000008 0.000044 -0.000056 0.000053 10 H 0.000000 0.000003 0.000059 0.002273 11 H -0.001905 0.002168 0.000000 0.000000 12 H 0.000000 0.000000 -0.001905 0.002168 13 H 0.466945 -0.021277 0.000000 0.000000 14 H -0.021277 0.471721 0.000000 0.000000 15 H 0.000000 0.000000 0.466945 -0.021277 16 H 0.000000 0.000000 -0.021277 0.471722 Mulliken atomic charges: 1 1 C -0.449506 2 C -0.449506 3 C -0.202969 4 C -0.202970 5 C -0.418308 6 C -0.418307 7 H 0.226893 8 H 0.212940 9 H 0.226893 10 H 0.212940 11 H 0.218138 12 H 0.218138 13 H 0.209646 14 H 0.203166 15 H 0.209646 16 H 0.203166 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009672 2 C -0.009672 3 C 0.015169 4 C 0.015168 5 C -0.005496 6 C -0.005496 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 928.3436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8014 YY= -36.3662 ZZ= -42.3364 XY= 0.0222 XZ= -1.5458 YZ= 0.4688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3666 YY= 2.8018 ZZ= -3.1684 XY= 0.0222 XZ= -1.5458 YZ= 0.4688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.6712 YYYY= -94.7332 ZZZZ= -85.0671 XXXY= 6.4313 XXXZ= -35.6019 YYYX= -1.9475 YYYZ= 1.1871 ZZZX= -0.7262 ZZZY= 1.0767 XXYY= -187.6490 XXZZ= -224.5727 YYZZ= -33.7250 XXYZ= 0.4613 YYXZ= -0.8101 ZZXY= -0.2304 N-N= 2.114859352149D+02 E-N=-9.608780225169D+02 KE= 2.309853359002D+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 0.003560067 0.010541523 -0.012782388 2 6 -0.003559972 -0.010541296 0.012782371 3 6 -0.019909189 -0.002471037 0.007320069 4 6 0.019909074 0.002470690 -0.007320249 5 6 0.011182631 -0.004567045 -0.003303206 6 6 -0.011182548 0.004567033 0.003303145 7 1 -0.002786672 0.001218332 0.008227427 8 1 0.001150515 -0.008413238 0.000829914 9 1 0.002786678 -0.001218357 -0.008227363 10 1 -0.001150592 0.008413195 -0.000829896 11 1 0.000355634 0.010407278 0.000116518 12 1 -0.000355633 -0.010407197 -0.000116525 13 1 0.008828366 0.004688130 -0.002175191 14 1 0.000362311 -0.010126580 -0.000460897 15 1 -0.008828403 -0.004688021 0.002175291 16 1 -0.000362269 0.010126590 0.000460980 ------------------------------------------------------------------- Cartesian Forces: Max 0.019909189 RMS 0.007543744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023414250 RMS 0.005526482 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. Eigenvalues --- 0.00230 0.00710 0.00710 0.01646 0.01646 Eigenvalues --- 0.02968 0.02968 0.02968 0.02968 0.04046 Eigenvalues --- 0.04046 0.05404 0.05404 0.09356 0.09356 Eigenvalues --- 0.12850 0.12850 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21944 0.21944 Eigenvalues --- 0.22000 0.22000 0.27815 0.31940 0.31940 Eigenvalues --- 0.33714 0.33714 0.33908 0.33908 0.34598 Eigenvalues --- 0.34598 0.34986 0.34986 0.35180 0.35180 Eigenvalues --- 0.58682 0.586821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.83195779D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02556662 RMS(Int)= 0.00009621 Iteration 2 RMS(Cart)= 0.00010287 RMS(Int)= 0.00002375 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92545 -0.00023 0.00000 -0.00080 -0.00080 2.92466 R2 2.84254 0.00049 0.00000 0.00150 0.00150 2.84405 R3 2.07815 -0.00872 0.00000 -0.02550 -0.02550 2.05265 R4 2.07486 -0.00847 0.00000 -0.02463 -0.02463 2.05023 R5 2.84254 0.00049 0.00000 0.00150 0.00150 2.84405 R6 2.07815 -0.00872 0.00000 -0.02550 -0.02550 2.05265 R7 2.07486 -0.00847 0.00000 -0.02463 -0.02463 2.05023 R8 2.51999 -0.02341 0.00000 -0.03957 -0.03957 2.48041 R9 2.06333 -0.01041 0.00000 -0.02966 -0.02966 2.03367 R10 2.51999 -0.02341 0.00000 -0.03957 -0.03957 2.48041 R11 2.06333 -0.01041 0.00000 -0.02966 -0.02966 2.03367 R12 2.05384 -0.01022 0.00000 -0.02867 -0.02867 2.02517 R13 2.05698 -0.01014 0.00000 -0.02860 -0.02860 2.02838 R14 2.05384 -0.01022 0.00000 -0.02867 -0.02867 2.02517 R15 2.05698 -0.01014 0.00000 -0.02860 -0.02860 2.02838 A1 1.96655 -0.00361 0.00000 -0.01924 -0.01929 1.94726 A2 1.88828 0.00128 0.00000 0.00593 0.00590 1.89418 A3 1.91307 0.00029 0.00000 -0.00258 -0.00261 1.91046 A4 1.91609 0.00067 0.00000 0.00077 0.00076 1.91685 A5 1.91523 0.00148 0.00000 0.00549 0.00540 1.92063 A6 1.86150 0.00008 0.00000 0.01129 0.01127 1.87276 A7 1.96655 -0.00361 0.00000 -0.01924 -0.01929 1.94726 A8 1.88828 0.00128 0.00000 0.00593 0.00590 1.89418 A9 1.91307 0.00029 0.00000 -0.00258 -0.00261 1.91046 A10 1.91609 0.00067 0.00000 0.00077 0.00076 1.91685 A11 1.91523 0.00148 0.00000 0.00549 0.00540 1.92063 A12 1.86150 0.00008 0.00000 0.01129 0.01127 1.87276 A13 2.18665 -0.00180 0.00000 -0.00800 -0.00800 2.17865 A14 2.01984 0.00057 0.00000 0.00201 0.00201 2.02185 A15 2.07661 0.00123 0.00000 0.00604 0.00604 2.08265 A16 2.18665 -0.00180 0.00000 -0.00800 -0.00800 2.17865 A17 2.01985 0.00057 0.00000 0.00201 0.00201 2.02185 A18 2.07661 0.00123 0.00000 0.00604 0.00604 2.08265 A19 2.12701 -0.00048 0.00000 -0.00289 -0.00289 2.12412 A20 2.12322 0.00025 0.00000 0.00154 0.00154 2.12476 A21 2.03294 0.00022 0.00000 0.00136 0.00136 2.03430 A22 2.12702 -0.00048 0.00000 -0.00289 -0.00289 2.12412 A23 2.12322 0.00025 0.00000 0.00154 0.00154 2.12476 A24 2.03294 0.00022 0.00000 0.00136 0.00136 2.03430 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.01995 -0.00059 0.00000 -0.00728 -0.00732 -1.02727 D3 1.00351 0.00037 0.00000 0.00806 0.00801 1.01152 D4 1.01995 0.00059 0.00000 0.00728 0.00732 1.02727 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.11813 0.00097 0.00000 0.01535 0.01533 -1.10280 D7 -1.00351 -0.00037 0.00000 -0.00806 -0.00801 -1.01152 D8 1.11814 -0.00097 0.00000 -0.01535 -0.01533 1.10281 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.06976 -0.00029 0.00000 -0.00862 -0.00864 2.06112 D11 -1.05788 -0.00040 0.00000 -0.01351 -0.01352 -1.07141 D12 -2.10764 -0.00061 0.00000 -0.01335 -0.01335 -2.12098 D13 1.04790 -0.00071 0.00000 -0.01824 -0.01823 1.02967 D14 -0.06711 0.00075 0.00000 0.00401 0.00403 -0.06308 D15 3.08843 0.00065 0.00000 -0.00088 -0.00086 3.08757 D16 -2.06976 0.00029 0.00000 0.00862 0.00864 -2.06112 D17 1.05789 0.00040 0.00000 0.01351 0.01353 1.07141 D18 2.10764 0.00061 0.00000 0.01335 0.01335 2.12099 D19 -1.04790 0.00071 0.00000 0.01824 0.01823 -1.02967 D20 0.06711 -0.00075 0.00000 -0.00401 -0.00403 0.06309 D21 -3.08843 -0.00065 0.00000 0.00088 0.00086 -3.08757 D22 -3.13398 -0.00010 0.00000 -0.00385 -0.00385 -3.13784 D23 0.01254 -0.00013 0.00000 -0.00488 -0.00489 0.00766 D24 -0.00675 0.00000 0.00000 0.00115 0.00116 -0.00560 D25 3.13977 -0.00003 0.00000 0.00011 0.00012 3.13989 D26 3.13398 0.00010 0.00000 0.00385 0.00385 3.13784 D27 -0.01254 0.00013 0.00000 0.00488 0.00489 -0.00766 D28 0.00675 0.00000 0.00000 -0.00115 -0.00115 0.00560 D29 -3.13977 0.00003 0.00000 -0.00012 -0.00012 -3.13989 Item Value Threshold Converged? Maximum Force 0.023414 0.000450 NO RMS Force 0.005526 0.000300 NO Maximum Displacement 0.086406 0.001800 NO RMS Displacement 0.025625 0.001200 NO Predicted change in Energy=-2.450623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552271 0.214757 -0.497684 2 6 0 0.552272 -0.214757 0.497685 3 6 0 -1.868630 -0.442371 -0.180789 4 6 0 1.868630 0.442371 0.180790 5 6 0 -2.965529 0.197868 0.150521 6 6 0 2.965528 -0.197868 -0.150524 7 1 0 -0.237160 -0.056582 -1.501148 8 1 0 -0.660251 1.294047 -0.474169 9 1 0 0.237160 0.056581 1.501149 10 1 0 0.660252 -1.294048 0.474170 11 1 0 -1.880055 -1.517380 -0.229472 12 1 0 1.880057 1.517379 0.229478 13 1 0 -3.876671 -0.321990 0.369737 14 1 0 -2.997315 1.268982 0.212463 15 1 0 3.876670 0.321989 -0.369741 16 1 0 2.997312 -1.268982 -0.212471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547662 0.000000 3 C 1.505005 2.524461 0.000000 4 C 2.524460 1.505005 3.857541 0.000000 5 C 2.498853 3.558891 1.312578 4.840433 0.000000 6 C 3.558889 2.498853 4.840432 1.312578 5.951863 7 H 1.086214 2.154891 2.133981 2.740844 3.199493 8 H 1.084934 2.165919 2.135743 2.747648 2.627956 9 H 2.154891 1.086214 2.740843 2.133982 3.478704 10 H 2.165918 1.084933 2.747648 2.135743 3.934063 11 H 2.198919 2.853384 1.076171 4.249892 2.065121 12 H 2.853386 2.198919 4.249894 1.076171 5.022653 13 H 3.477377 4.432088 2.085617 5.799003 1.071675 14 H 2.755710 3.857771 2.087416 4.935758 1.073375 15 H 4.432087 3.477377 5.799002 2.085618 6.863073 16 H 3.857768 2.755709 4.935756 2.087416 6.151332 6 7 8 9 10 6 C 0.000000 7 H 3.478700 0.000000 8 H 3.934061 1.748683 0.000000 9 H 3.199494 3.041640 2.497710 0.000000 10 H 2.627955 2.497709 3.056356 1.748683 0.000000 11 H 5.022651 2.539723 3.074397 3.155155 2.645402 12 H 2.065121 3.155159 2.645404 2.539722 3.074397 13 H 6.863073 4.100816 3.697176 4.283342 4.641064 14 H 6.151333 3.508851 2.435971 3.686795 4.473858 15 H 1.071675 4.283340 4.641063 4.100818 3.697175 16 H 1.073375 3.686789 4.473855 3.508853 2.435971 11 12 13 14 15 11 H 0.000000 12 H 4.853745 0.000000 13 H 2.403016 6.045070 0.000000 14 H 3.034368 4.883722 1.824608 0.000000 15 H 6.045068 2.403016 7.815104 6.963291 0.000000 16 H 4.883719 3.034368 6.963290 6.523602 1.824608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552001 0.218024 -0.496561 2 6 0 0.552002 -0.218024 0.496563 3 6 0 -1.869524 -0.437991 -0.182209 4 6 0 1.869524 0.437991 0.182210 5 6 0 -2.965102 0.202862 0.152268 6 6 0 2.965101 -0.202861 -0.152271 7 1 0 -0.237694 -0.049448 -1.501315 8 1 0 -0.657911 1.297404 -0.468213 9 1 0 0.237694 0.049447 1.501317 10 1 0 0.657912 -1.297404 0.468214 11 1 0 -1.883018 -1.512749 -0.235671 12 1 0 1.883019 1.512749 0.235678 13 1 0 -3.877174 -0.316224 0.369435 14 1 0 -2.994823 1.273749 0.218985 15 1 0 3.877174 0.316224 -0.369438 16 1 0 2.994820 -1.273748 -0.218992 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3342732 1.3605382 1.3407506 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3511388114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692396350 A.U. after 10 cycles Convg = 0.5226D-08 -V/T = 2.0015 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 0.000615507 0.001159481 -0.002191101 2 6 -0.000615474 -0.001159413 0.002191054 3 6 0.001354123 -0.002331928 -0.000902323 4 6 -0.001354158 0.002331830 0.000902383 5 6 -0.002675052 0.001998320 0.001010382 6 6 0.002675084 -0.001998337 -0.001010311 7 1 0.000320648 -0.000499127 0.000285606 8 1 -0.000347170 0.000029521 0.000377238 9 1 -0.000320620 0.000499129 -0.000285600 10 1 0.000347153 -0.000029540 -0.000377237 11 1 0.000889489 -0.000695583 -0.000435081 12 1 -0.000889495 0.000695607 0.000435055 13 1 -0.001309812 -0.000134788 0.000570368 14 1 -0.000559856 0.000941567 0.000089336 15 1 0.001309789 0.000134817 -0.000570398 16 1 0.000559844 -0.000941557 -0.000089370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675084 RMS 0.001158452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005587745 RMS 0.001154077 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= -2.16D-03 DEPred=-2.45D-03 R= 8.80D-01 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6027D-01 Trust test= 8.80D-01 RLast= 1.20D-01 DXMaxT set to 3.60D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00708 0.00710 0.01648 0.01650 Eigenvalues --- 0.02968 0.02968 0.02968 0.02970 0.04180 Eigenvalues --- 0.04182 0.05389 0.05440 0.09155 0.09166 Eigenvalues --- 0.12719 0.12745 0.15898 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.21945 0.21963 Eigenvalues --- 0.22000 0.22102 0.27663 0.31128 0.31940 Eigenvalues --- 0.33580 0.33714 0.33867 0.33908 0.34598 Eigenvalues --- 0.34652 0.34986 0.35047 0.35180 0.36259 Eigenvalues --- 0.58682 0.678421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.48838707D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.10659. Iteration 1 RMS(Cart)= 0.00948916 RMS(Int)= 0.00003589 Iteration 2 RMS(Cart)= 0.00004894 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92466 0.00212 0.00008 0.00669 0.00678 2.93144 R2 2.84405 0.00218 -0.00016 0.00631 0.00615 2.85019 R3 2.05265 -0.00005 0.00272 -0.00371 -0.00100 2.05165 R4 2.05023 0.00007 0.00263 -0.00328 -0.00065 2.04957 R5 2.84405 0.00218 -0.00016 0.00631 0.00615 2.85019 R6 2.05265 -0.00005 0.00272 -0.00371 -0.00100 2.05165 R7 2.05023 0.00007 0.00263 -0.00328 -0.00065 2.04957 R8 2.48041 0.00559 0.00422 0.00304 0.00726 2.48767 R9 2.03367 0.00071 0.00316 -0.00235 0.00081 2.03448 R10 2.48041 0.00559 0.00422 0.00304 0.00726 2.48767 R11 2.03367 0.00071 0.00316 -0.00235 0.00081 2.03448 R12 2.02517 0.00130 0.00306 -0.00074 0.00231 2.02749 R13 2.02838 0.00096 0.00305 -0.00157 0.00148 2.02986 R14 2.02517 0.00130 0.00306 -0.00074 0.00231 2.02749 R15 2.02838 0.00096 0.00305 -0.00157 0.00148 2.02986 A1 1.94726 0.00033 0.00206 -0.00243 -0.00037 1.94689 A2 1.89418 -0.00042 -0.00063 -0.00170 -0.00232 1.89186 A3 1.91046 -0.00003 0.00028 -0.00099 -0.00071 1.90975 A4 1.91685 0.00010 -0.00008 0.00112 0.00104 1.91789 A5 1.92063 -0.00034 -0.00058 -0.00213 -0.00270 1.91793 A6 1.87276 0.00036 -0.00120 0.00649 0.00529 1.87805 A7 1.94726 0.00033 0.00206 -0.00243 -0.00037 1.94689 A8 1.89418 -0.00042 -0.00063 -0.00170 -0.00232 1.89186 A9 1.91046 -0.00003 0.00028 -0.00099 -0.00071 1.90975 A10 1.91685 0.00010 -0.00008 0.00112 0.00104 1.91789 A11 1.92063 -0.00034 -0.00058 -0.00213 -0.00270 1.91793 A12 1.87276 0.00036 -0.00120 0.00649 0.00529 1.87805 A13 2.17865 0.00040 0.00085 0.00047 0.00132 2.17997 A14 2.02185 -0.00119 -0.00021 -0.00606 -0.00628 2.01558 A15 2.08265 0.00079 -0.00064 0.00555 0.00490 2.08755 A16 2.17865 0.00040 0.00085 0.00047 0.00132 2.17997 A17 2.02185 -0.00119 -0.00021 -0.00606 -0.00628 2.01558 A18 2.08265 0.00079 -0.00064 0.00555 0.00490 2.08755 A19 2.12412 0.00043 0.00031 0.00196 0.00227 2.12639 A20 2.12476 0.00032 -0.00016 0.00199 0.00183 2.12658 A21 2.03430 -0.00074 -0.00014 -0.00394 -0.00409 2.03021 A22 2.12412 0.00043 0.00031 0.00196 0.00227 2.12639 A23 2.12476 0.00032 -0.00016 0.00199 0.00183 2.12658 A24 2.03430 -0.00074 -0.00015 -0.00394 -0.00409 2.03021 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02727 0.00005 0.00078 -0.00126 -0.00048 -1.02775 D3 1.01152 0.00023 -0.00085 0.00499 0.00414 1.01566 D4 1.02727 -0.00005 -0.00078 0.00126 0.00048 1.02775 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.10280 0.00018 -0.00163 0.00625 0.00462 -1.09819 D7 -1.01152 -0.00023 0.00085 -0.00499 -0.00414 -1.01566 D8 1.10281 -0.00018 0.00163 -0.00625 -0.00462 1.09819 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.06112 -0.00010 0.00092 -0.02006 -0.01913 2.04199 D11 -1.07141 0.00002 0.00144 -0.01473 -0.01329 -1.08470 D12 -2.12098 -0.00035 0.00142 -0.02303 -0.02160 -2.14258 D13 1.02967 -0.00023 0.00194 -0.01769 -0.01575 1.01392 D14 -0.06308 -0.00005 -0.00043 -0.01570 -0.01613 -0.07921 D15 3.08757 0.00007 0.00009 -0.01036 -0.01028 3.07729 D16 -2.06112 0.00010 -0.00092 0.02006 0.01913 -2.04199 D17 1.07141 -0.00002 -0.00144 0.01472 0.01329 1.08470 D18 2.12099 0.00035 -0.00142 0.02302 0.02159 2.14258 D19 -1.02967 0.00023 -0.00194 0.01769 0.01575 -1.01392 D20 0.06309 0.00005 0.00043 0.01570 0.01613 0.07921 D21 -3.08757 -0.00007 -0.00009 0.01036 0.01028 -3.07729 D22 -3.13784 0.00025 0.00041 0.00807 0.00849 -3.12934 D23 0.00766 0.00016 0.00052 0.00499 0.00553 0.01318 D24 -0.00560 0.00012 -0.00012 0.00251 0.00237 -0.00323 D25 3.13989 0.00002 -0.00001 -0.00057 -0.00060 3.13930 D26 3.13784 -0.00025 -0.00041 -0.00807 -0.00849 3.12934 D27 -0.00766 -0.00016 -0.00052 -0.00499 -0.00553 -0.01318 D28 0.00560 -0.00012 0.00012 -0.00251 -0.00237 0.00323 D29 -3.13989 -0.00002 0.00001 0.00057 0.00060 -3.13930 Item Value Threshold Converged? Maximum Force 0.005588 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.027421 0.001800 NO RMS Displacement 0.009482 0.001200 NO Predicted change in Energy=-1.035999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550544 0.212142 -0.503477 2 6 0 0.550545 -0.212142 0.503478 3 6 0 -1.871724 -0.443703 -0.188531 4 6 0 1.871724 0.443703 0.188532 5 6 0 -2.968886 0.198426 0.153327 6 6 0 2.968885 -0.198426 -0.153329 7 1 0 -0.228080 -0.067517 -1.501737 8 1 0 -0.660322 1.290992 -0.484419 9 1 0 0.228081 0.067517 1.501738 10 1 0 0.660322 -1.290992 0.484420 11 1 0 -1.880043 -1.518841 -0.243983 12 1 0 1.880044 1.518840 0.243986 13 1 0 -3.881127 -0.319713 0.377966 14 1 0 -3.000397 1.269928 0.221919 15 1 0 3.881126 0.319713 -0.377970 16 1 0 3.000396 -1.269928 -0.221924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551249 0.000000 3 C 1.508257 2.529799 0.000000 4 C 2.529799 1.508257 3.865627 0.000000 5 C 2.505984 3.560557 1.316420 4.846949 0.000000 6 C 3.560555 2.505984 4.846947 1.316420 5.958914 7 H 1.085687 2.155936 2.137192 2.743635 3.212784 8 H 1.084588 2.168306 2.136402 2.753547 2.632468 9 H 2.155936 1.085687 2.743635 2.137192 3.472167 10 H 2.168306 1.084588 2.753547 2.136402 3.936895 11 H 2.198000 2.859006 1.076599 4.256102 2.071820 12 H 2.859007 2.198000 4.256103 1.076599 5.026314 13 H 3.486057 4.434754 2.091409 5.806375 1.072900 14 H 2.765301 3.858108 2.092583 4.941795 1.074158 15 H 4.434752 3.486057 5.806374 2.091409 6.871656 16 H 3.858106 2.765301 4.941792 2.092583 6.158669 6 7 8 9 10 6 C 0.000000 7 H 3.472164 0.000000 8 H 3.936893 1.751375 0.000000 9 H 3.212785 3.040917 2.496191 0.000000 10 H 2.632468 2.496191 3.057677 1.751375 0.000000 11 H 5.026312 2.533232 3.072570 3.163583 2.652534 12 H 2.071820 3.163584 2.652536 2.533231 3.072570 13 H 6.871656 4.116022 3.702927 4.277663 4.645372 14 H 6.158669 3.527817 2.444445 3.675160 4.475275 15 H 1.072900 4.277660 4.645370 4.116023 3.702927 16 H 1.074158 3.675155 4.475273 3.527818 2.444445 11 12 13 14 15 11 H 0.000000 12 H 4.858381 0.000000 13 H 2.414346 6.048911 0.000000 14 H 3.041298 4.886834 1.824005 0.000000 15 H 6.048909 2.414346 7.825144 6.972671 0.000000 16 H 4.886831 3.041298 6.972670 6.531262 1.824005 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550301 -0.203927 -0.507124 2 6 0 -0.550302 0.203927 0.507125 3 6 0 1.872696 0.443283 -0.179661 4 6 0 -1.872696 -0.443283 0.179662 5 6 0 2.968417 -0.207296 0.150644 6 6 0 -2.968417 0.207296 -0.150647 7 1 0 0.228785 0.094792 -1.500154 8 1 0 0.657872 -1.283167 -0.507971 9 1 0 -0.228786 -0.094793 1.500156 10 1 0 -0.657873 1.283166 0.507973 11 1 0 1.883227 1.519243 -0.215230 12 1 0 -1.883228 -1.519243 0.215234 13 1 0 3.881627 0.304736 0.385132 14 1 0 2.997719 -1.279945 0.199432 15 1 0 -3.881627 -0.304736 -0.385135 16 1 0 -2.997717 1.279945 -0.199437 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1833592 1.3565594 1.3378376 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9828422446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692510485 A.U. after 12 cycles Convg = 0.4815D-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 0.000000813 0.000611997 -0.000675942 2 6 -0.000000795 -0.000611974 0.000675945 3 6 -0.000511232 -0.000007163 0.000337906 4 6 0.000511211 0.000007137 -0.000337906 5 6 0.000759568 -0.000269961 0.000071258 6 6 -0.000759562 0.000269962 -0.000071279 7 1 0.000106694 -0.000188242 -0.000021848 8 1 0.000009473 0.000222498 0.000004888 9 1 -0.000106698 0.000188233 0.000021854 10 1 -0.000009475 -0.000222499 -0.000004893 11 1 -0.000007502 -0.000302169 -0.000184148 12 1 0.000007501 0.000302174 0.000184141 13 1 -0.000315249 -0.000155459 0.000033602 14 1 -0.000018002 0.000357736 -0.000060205 15 1 0.000315252 0.000155462 -0.000033586 16 1 0.000018003 -0.000357734 0.000060214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759568 RMS 0.000312296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000451129 RMS 0.000184933 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.14D-04 DEPred=-1.04D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 6.37D-02 DXNew= 6.0589D-01 1.9096D-01 Trust test= 1.10D+00 RLast= 6.37D-02 DXMaxT set to 3.60D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00578 0.00710 0.01655 0.01669 Eigenvalues --- 0.02946 0.02968 0.02968 0.03005 0.04198 Eigenvalues --- 0.04206 0.05173 0.05450 0.09065 0.09151 Eigenvalues --- 0.12708 0.12767 0.15785 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16032 0.21944 0.21957 Eigenvalues --- 0.22000 0.22534 0.27433 0.31257 0.31940 Eigenvalues --- 0.33610 0.33714 0.33903 0.33908 0.34598 Eigenvalues --- 0.34643 0.34986 0.35043 0.35180 0.35478 Eigenvalues --- 0.58682 0.758621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.37730057D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.10785. Iteration 1 RMS(Cart)= 0.00813336 RMS(Int)= 0.00002442 Iteration 2 RMS(Cart)= 0.00003394 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93144 0.00038 0.00073 0.00171 0.00244 2.93388 R2 2.85019 0.00029 0.00066 0.00120 0.00186 2.85206 R3 2.05165 0.00010 -0.00011 0.00009 -0.00002 2.05163 R4 2.04957 0.00022 -0.00007 0.00050 0.00043 2.05000 R5 2.85019 0.00029 0.00066 0.00120 0.00186 2.85206 R6 2.05165 0.00010 -0.00011 0.00009 -0.00002 2.05163 R7 2.04957 0.00022 -0.00007 0.00050 0.00043 2.05000 R8 2.48767 -0.00038 0.00078 -0.00083 -0.00005 2.48762 R9 2.03448 0.00031 0.00009 0.00078 0.00087 2.03534 R10 2.48767 -0.00038 0.00078 -0.00083 -0.00005 2.48762 R11 2.03448 0.00031 0.00009 0.00078 0.00087 2.03534 R12 2.02749 0.00035 0.00025 0.00094 0.00119 2.02868 R13 2.02986 0.00035 0.00016 0.00093 0.00109 2.03096 R14 2.02749 0.00035 0.00025 0.00094 0.00119 2.02868 R15 2.02986 0.00035 0.00016 0.00093 0.00109 2.03096 A1 1.94689 -0.00045 -0.00004 -0.00292 -0.00296 1.94393 A2 1.89186 0.00008 -0.00025 -0.00022 -0.00047 1.89139 A3 1.90975 0.00007 -0.00008 0.00001 -0.00006 1.90969 A4 1.91789 0.00013 0.00011 0.00039 0.00050 1.91838 A5 1.91793 0.00019 -0.00029 0.00116 0.00087 1.91880 A6 1.87805 0.00000 0.00057 0.00172 0.00229 1.88034 A7 1.94689 -0.00045 -0.00004 -0.00292 -0.00296 1.94393 A8 1.89186 0.00008 -0.00025 -0.00022 -0.00047 1.89139 A9 1.90975 0.00007 -0.00008 0.00001 -0.00006 1.90969 A10 1.91789 0.00013 0.00011 0.00039 0.00050 1.91838 A11 1.91793 0.00019 -0.00029 0.00116 0.00087 1.91880 A12 1.87805 0.00000 0.00057 0.00172 0.00229 1.88034 A13 2.17997 -0.00025 0.00014 -0.00131 -0.00117 2.17880 A14 2.01558 0.00009 -0.00068 0.00020 -0.00048 2.01510 A15 2.08755 0.00016 0.00053 0.00112 0.00165 2.08919 A16 2.17997 -0.00025 0.00014 -0.00131 -0.00117 2.17880 A17 2.01558 0.00009 -0.00068 0.00020 -0.00048 2.01510 A18 2.08755 0.00016 0.00053 0.00112 0.00165 2.08919 A19 2.12639 0.00003 0.00024 0.00023 0.00047 2.12686 A20 2.12658 -0.00003 0.00020 -0.00014 0.00006 2.12664 A21 2.03021 0.00000 -0.00044 -0.00010 -0.00054 2.02967 A22 2.12639 0.00003 0.00024 0.00023 0.00047 2.12686 A23 2.12658 -0.00003 0.00020 -0.00014 0.00006 2.12664 A24 2.03021 0.00000 -0.00044 -0.00010 -0.00054 2.02967 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.02775 -0.00007 -0.00005 -0.00149 -0.00154 -1.02929 D3 1.01566 0.00001 0.00045 0.00045 0.00089 1.01655 D4 1.02775 0.00007 0.00005 0.00149 0.00154 1.02929 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.09819 0.00008 0.00050 0.00194 0.00244 -1.09575 D7 -1.01566 -0.00001 -0.00045 -0.00045 -0.00089 -1.01655 D8 1.09819 -0.00008 -0.00050 -0.00194 -0.00244 1.09575 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.04199 -0.00007 -0.00206 -0.01279 -0.01485 2.02714 D11 -1.08470 -0.00008 -0.00143 -0.01341 -0.01485 -1.09954 D12 -2.14258 -0.00017 -0.00233 -0.01470 -0.01703 -2.15961 D13 1.01392 -0.00018 -0.00170 -0.01533 -0.01703 0.99689 D14 -0.07921 0.00002 -0.00174 -0.01166 -0.01340 -0.09261 D15 3.07729 0.00001 -0.00111 -0.01228 -0.01339 3.06390 D16 -2.04199 0.00007 0.00206 0.01279 0.01485 -2.02714 D17 1.08470 0.00008 0.00143 0.01341 0.01484 1.09955 D18 2.14258 0.00017 0.00233 0.01470 0.01703 2.15961 D19 -1.01392 0.00018 0.00170 0.01532 0.01702 -0.99689 D20 0.07921 -0.00002 0.00174 0.01166 0.01340 0.09261 D21 -3.07729 -0.00001 0.00111 0.01228 0.01339 -3.06390 D22 -3.12934 -0.00004 0.00092 -0.00160 -0.00068 -3.13002 D23 0.01318 0.00007 0.00060 0.00239 0.00298 0.01617 D24 -0.00323 -0.00003 0.00026 -0.00096 -0.00070 -0.00393 D25 3.13930 0.00008 -0.00006 0.00303 0.00296 -3.14093 D26 3.12934 0.00004 -0.00092 0.00160 0.00068 3.13002 D27 -0.01318 -0.00007 -0.00060 -0.00239 -0.00299 -0.01617 D28 0.00323 0.00003 -0.00026 0.00096 0.00070 0.00393 D29 -3.13930 -0.00008 0.00006 -0.00303 -0.00296 3.14093 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.022535 0.001800 NO RMS Displacement 0.008141 0.001200 NO Predicted change in Energy=-1.287032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548172 0.210023 -0.507932 2 6 0 0.548172 -0.210024 0.507932 3 6 0 -1.870488 -0.445719 -0.192822 4 6 0 1.870488 0.445718 0.192822 5 6 0 -2.964358 0.197587 0.157174 6 6 0 2.964357 -0.197587 -0.157176 7 1 0 -0.220892 -0.076754 -1.502587 8 1 0 -0.657882 1.289193 -0.494472 9 1 0 0.220892 0.076753 1.502588 10 1 0 0.657882 -1.289193 0.494472 11 1 0 -1.880742 -1.520879 -0.255908 12 1 0 1.880742 1.520878 0.255910 13 1 0 -3.878395 -0.318955 0.381197 14 1 0 -2.993011 1.269439 0.230467 15 1 0 3.878395 0.318956 -0.381199 16 1 0 2.993010 -1.269438 -0.230471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552542 0.000000 3 C 1.509243 2.529135 0.000000 4 C 2.529135 1.509243 3.865008 0.000000 5 C 2.506088 3.553455 1.316392 4.841341 0.000000 6 C 3.553454 2.506088 4.841340 1.316392 5.950180 7 H 1.085676 2.156713 2.138408 2.742492 3.218179 8 H 1.084815 2.169569 2.138065 2.752540 2.633643 9 H 2.156713 1.085676 2.742492 2.138408 3.459850 10 H 2.169569 1.084815 2.752541 2.138065 3.930001 11 H 2.198927 2.863811 1.077058 4.259177 2.073158 12 H 2.863812 2.198927 4.259177 1.077058 5.023529 13 H 3.487228 4.429721 2.092190 5.802575 1.073530 14 H 2.764929 3.847826 2.093082 4.932905 1.074737 15 H 4.429720 3.487228 5.802574 2.092190 6.864972 16 H 3.847825 2.764929 4.932904 2.093082 6.147574 6 7 8 9 10 6 C 0.000000 7 H 3.459848 0.000000 8 H 3.930000 1.753017 0.000000 9 H 3.218179 3.041351 2.496097 0.000000 10 H 2.633643 2.496097 3.058973 1.753017 0.000000 11 H 5.023528 2.528795 3.073890 3.172003 2.657322 12 H 2.073158 3.172004 2.657322 2.528795 3.073890 13 H 6.864972 4.121242 3.704679 4.268286 4.640259 14 H 6.147574 3.535584 2.445149 3.656496 4.466018 15 H 1.073530 4.268285 4.640258 4.121242 3.704679 16 H 1.074737 3.656493 4.466016 3.535585 2.445149 11 12 13 14 15 11 H 0.000000 12 H 4.864463 0.000000 13 H 2.416846 6.047177 0.000000 14 H 3.042954 4.880301 1.824725 0.000000 15 H 6.047176 2.416846 7.820229 6.963747 0.000000 16 H 4.880300 3.042954 6.963747 6.518497 1.824725 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547642 -0.192612 -0.515349 2 6 0 -0.547643 0.192612 0.515350 3 6 0 1.871724 0.447400 -0.176224 4 6 0 -1.871724 -0.447400 0.176224 5 6 0 2.963789 -0.211404 0.149752 6 6 0 -2.963788 0.211403 -0.149754 7 1 0 0.221249 0.131629 -1.498725 8 1 0 0.654388 -1.271839 -0.541784 9 1 0 -0.221249 -0.131629 1.498726 10 1 0 -0.654389 1.271839 0.541785 11 1 0 1.884935 1.524125 -0.199529 12 1 0 -1.884936 -1.524125 0.199532 13 1 0 3.879219 0.293993 0.392710 14 1 0 2.989492 -1.285307 0.183380 15 1 0 -3.879219 -0.293993 -0.392712 16 1 0 -2.989491 1.285307 -0.183384 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0600272 1.3592693 1.3411382 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9875788911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692526759 A.U. after 10 cycles Convg = 0.7099D-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 -0.000219095 -0.000101003 0.000114516 2 6 0.000219090 0.000101003 -0.000114515 3 6 -0.000101899 0.000198003 -0.000062102 4 6 0.000101901 -0.000198000 0.000062103 5 6 0.000149811 -0.000185028 -0.000074040 6 6 -0.000149803 0.000185029 0.000074068 7 1 0.000037665 0.000008596 0.000029968 8 1 0.000023400 -0.000035398 -0.000078975 9 1 -0.000037664 -0.000008598 -0.000029966 10 1 -0.000023399 0.000035400 0.000078970 11 1 -0.000091042 0.000081794 -0.000020877 12 1 0.000091039 -0.000081795 0.000020866 13 1 0.000125460 0.000027766 0.000042631 14 1 0.000062284 -0.000080331 0.000006797 15 1 -0.000125461 -0.000027768 -0.000042638 16 1 -0.000062287 0.000080330 -0.000006807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219095 RMS 0.000100307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000403147 RMS 0.000089302 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.63D-05 DEPred=-1.29D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 5.36D-02 DXNew= 6.0589D-01 1.6085D-01 Trust test= 1.26D+00 RLast= 5.36D-02 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00230 0.00301 0.00710 0.01656 0.01691 Eigenvalues --- 0.02942 0.02968 0.02968 0.03180 0.04221 Eigenvalues --- 0.04235 0.05459 0.05585 0.09048 0.09119 Eigenvalues --- 0.12687 0.12744 0.15968 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16724 0.21959 0.22000 Eigenvalues --- 0.22009 0.23244 0.27579 0.31940 0.32441 Eigenvalues --- 0.33693 0.33714 0.33908 0.34034 0.34598 Eigenvalues --- 0.34731 0.34986 0.35096 0.35180 0.39413 Eigenvalues --- 0.58682 0.755911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.29527174D-06. DIIS coeffs: 1.35274 -0.35274 Iteration 1 RMS(Cart)= 0.00940173 RMS(Int)= 0.00003002 Iteration 2 RMS(Cart)= 0.00004468 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 (DIIS) (GDIIS) (Total) R1 2.93388 0.00001 0.00086 0.00068 0.00155 2.93543 R2 2.85206 -0.00017 0.00066 -0.00013 0.00053 2.85258 R3 2.05163 -0.00002 -0.00001 -0.00026 -0.00027 2.05136 R4 2.05000 -0.00004 0.00015 -0.00031 -0.00016 2.04985 R5 2.85206 -0.00017 0.00066 -0.00013 0.00053 2.85258 R6 2.05163 -0.00002 -0.00001 -0.00026 -0.00027 2.05136 R7 2.05000 -0.00004 0.00015 -0.00031 -0.00016 2.04985 R8 2.48762 -0.00040 -0.00002 -0.00038 -0.00040 2.48722 R9 2.03534 -0.00008 0.00031 -0.00035 -0.00004 2.03530 R10 2.48762 -0.00040 -0.00002 -0.00038 -0.00040 2.48722 R11 2.03534 -0.00008 0.00031 -0.00035 -0.00004 2.03530 R12 2.02868 -0.00011 0.00042 -0.00032 0.00010 2.02878 R13 2.03096 -0.00008 0.00039 -0.00029 0.00010 2.03106 R14 2.02868 -0.00011 0.00042 -0.00032 0.00010 2.02878 R15 2.03096 -0.00008 0.00039 -0.00029 0.00010 2.03106 A1 1.94393 0.00001 -0.00104 0.00012 -0.00092 1.94301 A2 1.89139 -0.00001 -0.00017 -0.00022 -0.00039 1.89100 A3 1.90969 -0.00001 -0.00002 -0.00029 -0.00031 1.90938 A4 1.91838 0.00001 0.00018 0.00045 0.00062 1.91901 A5 1.91880 0.00001 0.00031 -0.00002 0.00028 1.91909 A6 1.88034 -0.00002 0.00081 -0.00005 0.00076 1.88110 A7 1.94393 0.00001 -0.00104 0.00012 -0.00092 1.94301 A8 1.89139 -0.00001 -0.00017 -0.00022 -0.00039 1.89100 A9 1.90969 -0.00001 -0.00002 -0.00029 -0.00031 1.90938 A10 1.91838 0.00001 0.00018 0.00045 0.00062 1.91901 A11 1.91880 0.00001 0.00031 -0.00002 0.00028 1.91909 A12 1.88034 -0.00002 0.00081 -0.00005 0.00076 1.88110 A13 2.17880 -0.00003 -0.00041 -0.00010 -0.00051 2.17828 A14 2.01510 0.00010 -0.00017 0.00020 0.00003 2.01513 A15 2.08919 -0.00007 0.00058 -0.00015 0.00043 2.08963 A16 2.17880 -0.00003 -0.00041 -0.00010 -0.00051 2.17828 A17 2.01510 0.00010 -0.00017 0.00020 0.00003 2.01513 A18 2.08919 -0.00007 0.00058 -0.00015 0.00043 2.08963 A19 2.12686 0.00000 0.00017 0.00024 0.00040 2.12727 A20 2.12664 -0.00006 0.00002 -0.00030 -0.00028 2.12636 A21 2.02967 0.00005 -0.00019 0.00007 -0.00012 2.02955 A22 2.12686 0.00000 0.00017 0.00024 0.00040 2.12727 A23 2.12664 -0.00006 0.00002 -0.00030 -0.00028 2.12636 A24 2.02967 0.00005 -0.00019 0.00007 -0.00012 2.02955 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.02929 0.00002 -0.00054 0.00049 -0.00006 -1.02935 D3 1.01655 -0.00001 0.00031 0.00014 0.00046 1.01701 D4 1.02929 -0.00002 0.00054 -0.00049 0.00006 1.02935 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.09575 -0.00004 0.00086 -0.00035 0.00051 -1.09524 D7 -1.01655 0.00001 -0.00031 -0.00014 -0.00046 -1.01701 D8 1.09575 0.00004 -0.00086 0.00035 -0.00051 1.09524 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.02714 -0.00007 -0.00524 -0.01288 -0.01812 2.00902 D11 -1.09954 -0.00003 -0.00524 -0.00916 -0.01440 -1.11394 D12 -2.15961 -0.00006 -0.00601 -0.01278 -0.01879 -2.17840 D13 0.99689 -0.00002 -0.00601 -0.00906 -0.01507 0.98182 D14 -0.09261 -0.00007 -0.00473 -0.01258 -0.01731 -0.10991 D15 3.06390 -0.00003 -0.00472 -0.00886 -0.01359 3.05031 D16 -2.02714 0.00007 0.00524 0.01288 0.01812 -2.00902 D17 1.09955 0.00003 0.00524 0.00916 0.01440 1.11394 D18 2.15961 0.00006 0.00601 0.01278 0.01879 2.17840 D19 -0.99689 0.00002 0.00601 0.00906 0.01507 -0.98182 D20 0.09261 0.00007 0.00473 0.01258 0.01731 0.10991 D21 -3.06390 0.00003 0.00472 0.00886 0.01359 -3.05031 D22 -3.13002 0.00008 -0.00024 0.00528 0.00504 -3.12498 D23 0.01617 0.00000 0.00105 0.00104 0.00210 0.01826 D24 -0.00393 0.00004 -0.00025 0.00142 0.00117 -0.00276 D25 -3.14093 -0.00004 0.00104 -0.00282 -0.00177 3.14049 D26 3.13002 -0.00008 0.00024 -0.00528 -0.00504 3.12498 D27 -0.01617 0.00000 -0.00105 -0.00104 -0.00210 -0.01826 D28 0.00393 -0.00004 0.00025 -0.00142 -0.00117 0.00276 D29 3.14093 0.00004 -0.00104 0.00282 0.00177 -3.14049 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.024437 0.001800 NO RMS Displacement 0.009409 0.001200 NO Predicted change in Energy=-5.699293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545598 0.206855 -0.512607 2 6 0 0.545598 -0.206856 0.512607 3 6 0 -1.869389 -0.447491 -0.199455 4 6 0 1.869389 0.447491 0.199455 5 6 0 -2.959549 0.196679 0.159604 6 6 0 2.959549 -0.196679 -0.159605 7 1 0 -0.212520 -0.086583 -1.503231 8 1 0 -0.655353 1.286002 -0.506217 9 1 0 0.212520 0.086582 1.503231 10 1 0 0.655353 -1.286002 0.506216 11 1 0 -1.882498 -1.522209 -0.268839 12 1 0 1.882498 1.522209 0.268840 13 1 0 -3.873850 -0.318353 0.386265 14 1 0 -2.984124 1.268121 0.240715 15 1 0 3.873850 0.318353 -0.386266 16 1 0 2.984123 -1.268122 -0.240717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553361 0.000000 3 C 1.509522 2.529249 0.000000 4 C 2.529248 1.509521 3.865046 0.000000 5 C 2.505820 3.545914 1.316180 4.835611 0.000000 6 C 3.545914 2.505820 4.835611 1.316180 5.940737 7 H 1.085533 2.157038 2.138995 2.742028 3.223574 8 H 1.084732 2.170002 2.138453 2.752343 2.634248 9 H 2.157038 1.085533 2.742028 2.138995 3.446662 10 H 2.170002 1.084732 2.752343 2.138453 3.922499 11 H 2.199179 2.869924 1.077035 4.263293 2.073205 12 H 2.869924 2.199179 4.263293 1.077035 5.021393 13 H 3.487274 4.422659 2.092274 5.797086 1.073582 14 H 2.764089 3.835156 2.092776 4.922572 1.074789 15 H 4.422659 3.487274 5.797086 2.092274 6.856247 16 H 3.835155 2.764089 4.922572 2.092776 6.134586 6 7 8 9 10 6 C 0.000000 7 H 3.446662 0.000000 8 H 3.922499 1.753319 0.000000 9 H 3.223574 3.041293 2.495935 0.000000 10 H 2.634248 2.495935 3.059113 1.753319 0.000000 11 H 5.021392 2.524594 3.073806 3.180808 2.664055 12 H 2.073205 3.180809 2.664055 2.524594 3.073806 13 H 6.856247 4.126651 3.705294 4.255586 4.632970 14 H 6.134586 3.543777 2.445690 3.634352 4.454192 15 H 1.073582 4.255585 4.632970 4.126652 3.705294 16 H 1.074789 3.634351 4.454192 3.543778 2.445690 11 12 13 14 15 11 H 0.000000 12 H 4.871629 0.000000 13 H 2.417419 6.044584 0.000000 14 H 3.042889 4.873331 1.824746 0.000000 15 H 6.044584 2.417419 7.812110 6.951760 0.000000 16 H 4.873331 3.042889 6.951760 6.502636 1.824746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544988 -0.177548 -0.524116 2 6 0 -0.544988 0.177548 0.524116 3 6 0 1.871012 0.452045 -0.172084 4 6 0 -1.871012 -0.452045 0.172084 5 6 0 2.958794 -0.216448 0.147567 6 6 0 -2.958794 0.216447 -0.147568 7 1 0 0.213196 0.176194 -1.495282 8 1 0 0.650915 -1.255504 -0.582720 9 1 0 -0.213196 -0.176194 1.495282 10 1 0 -0.650915 1.255504 0.582720 11 1 0 1.887948 1.528938 -0.176621 12 1 0 -1.887948 -1.528938 0.176622 13 1 0 3.874859 0.280748 0.404862 14 1 0 2.979550 -1.290911 0.164009 15 1 0 -3.874859 -0.280749 -0.404863 16 1 0 -2.979550 1.290911 -0.164010 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9412787 1.3621985 1.3447555 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0359223579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692533154 A.U. after 10 cycles Convg = 0.2874D-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 -0.000177907 -0.000290749 0.000321958 2 6 0.000177899 0.000290740 -0.000321947 3 6 0.000321231 0.000129873 -0.000008045 4 6 -0.000321223 -0.000129857 0.000008033 5 6 -0.000076881 -0.000030263 0.000166396 6 6 0.000076872 0.000030266 -0.000166411 7 1 0.000031329 0.000069695 -0.000017533 8 1 0.000022666 -0.000005804 -0.000096386 9 1 -0.000031331 -0.000069697 0.000017532 10 1 -0.000022664 0.000005806 0.000096384 11 1 -0.000114200 0.000084546 -0.000032871 12 1 0.000114200 -0.000084550 0.000032875 13 1 0.000131654 0.000036414 -0.000099010 14 1 0.000025110 -0.000100648 -0.000061872 15 1 -0.000131649 -0.000036419 0.000099018 16 1 -0.000025107 0.000100646 0.000061880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321958 RMS 0.000137655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000310941 RMS 0.000082579 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.40D-06 DEPred=-5.70D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 5.73D-02 DXNew= 6.0589D-01 1.7177D-01 Trust test= 1.12D+00 RLast= 5.73D-02 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00203 0.00230 0.00710 0.01656 0.01786 Eigenvalues --- 0.02940 0.02968 0.02968 0.03682 0.04228 Eigenvalues --- 0.04249 0.05463 0.05730 0.09047 0.09108 Eigenvalues --- 0.12680 0.12741 0.15998 0.16000 0.16000 Eigenvalues --- 0.16005 0.16018 0.16683 0.21960 0.22000 Eigenvalues --- 0.22031 0.23940 0.28321 0.31940 0.33589 Eigenvalues --- 0.33714 0.33778 0.33908 0.34179 0.34598 Eigenvalues --- 0.34749 0.34986 0.35119 0.35180 0.40889 Eigenvalues --- 0.58682 0.713641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.16235180D-07. DIIS coeffs: 1.06952 0.03346 -0.10298 Iteration 1 RMS(Cart)= 0.00383256 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93543 -0.00026 0.00036 -0.00058 -0.00022 2.93521 R2 2.85258 -0.00031 0.00023 -0.00077 -0.00054 2.85204 R3 2.05136 0.00001 -0.00002 -0.00006 -0.00008 2.05128 R4 2.04985 -0.00001 0.00003 -0.00010 -0.00006 2.04978 R5 2.85258 -0.00031 0.00023 -0.00077 -0.00054 2.85204 R6 2.05136 0.00001 -0.00002 -0.00006 -0.00008 2.05128 R7 2.04985 -0.00001 0.00003 -0.00010 -0.00006 2.04978 R8 2.48722 -0.00011 -0.00003 -0.00004 -0.00007 2.48715 R9 2.03530 -0.00008 0.00009 -0.00026 -0.00017 2.03513 R10 2.48722 -0.00011 -0.00003 -0.00004 -0.00007 2.48715 R11 2.03530 -0.00008 0.00009 -0.00026 -0.00017 2.03513 R12 2.02878 -0.00015 0.00013 -0.00040 -0.00027 2.02851 R13 2.03106 -0.00011 0.00012 -0.00029 -0.00017 2.03088 R14 2.02878 -0.00015 0.00013 -0.00040 -0.00027 2.02851 R15 2.03106 -0.00011 0.00012 -0.00029 -0.00017 2.03088 A1 1.94301 0.00001 -0.00037 0.00023 -0.00014 1.94286 A2 1.89100 0.00000 -0.00008 -0.00007 -0.00015 1.89085 A3 1.90938 0.00001 -0.00003 0.00002 -0.00001 1.90937 A4 1.91901 0.00002 0.00009 0.00046 0.00055 1.91956 A5 1.91909 0.00000 0.00011 0.00006 0.00017 1.91925 A6 1.88110 -0.00005 0.00029 -0.00072 -0.00043 1.88066 A7 1.94301 0.00001 -0.00037 0.00023 -0.00014 1.94286 A8 1.89100 0.00000 -0.00008 -0.00007 -0.00015 1.89085 A9 1.90938 0.00001 -0.00003 0.00002 -0.00001 1.90937 A10 1.91901 0.00002 0.00009 0.00046 0.00055 1.91956 A11 1.91909 0.00000 0.00011 0.00006 0.00017 1.91925 A12 1.88110 -0.00005 0.00029 -0.00072 -0.00043 1.88066 A13 2.17828 0.00002 -0.00016 0.00009 -0.00006 2.17822 A14 2.01513 0.00010 -0.00005 0.00044 0.00039 2.01552 A15 2.08963 -0.00011 0.00020 -0.00051 -0.00032 2.08931 A16 2.17828 0.00002 -0.00016 0.00009 -0.00006 2.17822 A17 2.01513 0.00010 -0.00005 0.00044 0.00039 2.01552 A18 2.08963 -0.00011 0.00020 -0.00051 -0.00032 2.08931 A19 2.12727 -0.00004 0.00008 -0.00012 -0.00004 2.12723 A20 2.12636 -0.00002 -0.00001 -0.00011 -0.00012 2.12624 A21 2.02955 0.00006 -0.00006 0.00022 0.00016 2.02971 A22 2.12727 -0.00004 0.00008 -0.00012 -0.00004 2.12723 A23 2.12636 -0.00002 -0.00001 -0.00011 -0.00012 2.12624 A24 2.02955 0.00006 -0.00006 0.00022 0.00016 2.02971 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.02935 0.00003 -0.00016 0.00066 0.00050 -1.02885 D3 1.01701 -0.00002 0.00012 -0.00024 -0.00011 1.01690 D4 1.02935 -0.00003 0.00016 -0.00066 -0.00050 1.02885 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.09524 -0.00005 0.00029 -0.00089 -0.00061 -1.09584 D7 -1.01701 0.00002 -0.00012 0.00024 0.00011 -1.01690 D8 1.09524 0.00005 -0.00029 0.00089 0.00061 1.09584 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00902 0.00000 -0.00279 -0.00423 -0.00702 2.00200 D11 -1.11394 -0.00003 -0.00253 -0.00528 -0.00781 -1.12175 D12 -2.17840 0.00002 -0.00306 -0.00387 -0.00693 -2.18533 D13 0.98182 -0.00001 -0.00280 -0.00493 -0.00773 0.97410 D14 -0.10991 -0.00003 -0.00258 -0.00444 -0.00703 -0.11694 D15 3.05031 -0.00006 -0.00232 -0.00550 -0.00782 3.04249 D16 -2.00902 0.00000 0.00279 0.00423 0.00701 -2.00200 D17 1.11394 0.00003 0.00253 0.00528 0.00781 1.12175 D18 2.17840 -0.00002 0.00306 0.00387 0.00693 2.18533 D19 -0.98182 0.00001 0.00280 0.00493 0.00773 -0.97410 D20 0.10991 0.00003 0.00258 0.00444 0.00703 0.11694 D21 -3.05031 0.00006 0.00232 0.00550 0.00782 -3.04249 D22 -3.12498 -0.00007 0.00028 -0.00160 -0.00132 -3.12630 D23 0.01826 0.00002 0.00045 0.00070 0.00116 0.01942 D24 -0.00276 -0.00004 0.00001 -0.00049 -0.00049 -0.00325 D25 3.14049 0.00006 0.00018 0.00181 0.00199 -3.14071 D26 3.12498 0.00007 -0.00028 0.00160 0.00132 3.12630 D27 -0.01826 -0.00002 -0.00045 -0.00070 -0.00116 -0.01942 D28 0.00276 0.00004 -0.00001 0.00049 0.00049 0.00325 D29 -3.14049 -0.00006 -0.00018 -0.00181 -0.00199 3.14071 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.010494 0.001800 NO RMS Displacement 0.003833 0.001200 NO Predicted change in Energy=-1.704703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544720 0.205243 -0.514100 2 6 0 0.544720 -0.205243 0.514100 3 6 0 -1.868637 -0.448244 -0.201070 4 6 0 1.868637 0.448244 0.201070 5 6 0 -2.957360 0.196263 0.161585 6 6 0 2.957360 -0.196263 -0.161586 7 1 0 -0.209615 -0.090751 -1.503234 8 1 0 -0.654487 1.284370 -0.511229 9 1 0 0.209615 0.090750 1.503234 10 1 0 0.654487 -1.284371 0.511228 11 1 0 -1.883842 -1.522582 -0.274392 12 1 0 1.883842 1.522582 0.274392 13 1 0 -3.872211 -0.318120 0.386829 14 1 0 -2.980534 1.267469 0.244977 15 1 0 3.872211 0.318120 -0.386830 16 1 0 2.980534 -1.267470 -0.244978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553246 0.000000 3 C 1.509235 2.528796 0.000000 4 C 2.528796 1.509235 3.864275 0.000000 5 C 2.505487 3.542603 1.316141 4.832732 0.000000 6 C 3.542603 2.505487 4.832732 1.316141 5.936533 7 H 1.085492 2.156795 2.139109 2.741222 3.225539 8 H 1.084699 2.169872 2.138297 2.751841 2.634365 9 H 2.156795 1.085492 2.741222 2.139109 3.441059 10 H 2.169872 1.084699 2.751841 2.138297 3.919179 11 H 2.199111 2.873154 1.076944 4.265128 2.072907 12 H 2.873154 2.199111 4.265128 1.076944 5.020865 13 H 3.486801 4.420205 2.092096 5.794752 1.073441 14 H 2.763642 3.829977 2.092593 4.918080 1.074697 15 H 4.420205 3.486801 5.794752 2.092096 6.852638 16 H 3.829977 2.763642 4.918080 2.092593 6.129143 6 7 8 9 10 6 C 0.000000 7 H 3.441059 0.000000 8 H 3.919179 1.752981 0.000000 9 H 3.225539 3.040978 2.495889 0.000000 10 H 2.634365 2.495889 3.058964 1.752981 0.000000 11 H 5.020865 2.522545 3.073498 3.185178 2.667782 12 H 2.072907 3.185178 2.667782 2.522544 3.073498 13 H 6.852638 4.127789 3.705163 4.251451 4.630346 14 H 6.129143 3.546688 2.445941 3.625593 4.449287 15 H 1.073441 4.251451 4.630346 4.127789 3.705163 16 H 1.074697 3.625593 4.449287 3.546688 2.445941 11 12 13 14 15 11 H 0.000000 12 H 4.875411 0.000000 13 H 2.416930 6.044251 0.000000 14 H 3.042509 4.871150 1.824638 0.000000 15 H 6.044251 2.416930 7.808931 6.946982 0.000000 16 H 4.871150 3.042509 6.946982 6.496176 1.824638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543951 -0.170674 -0.527381 2 6 0 -0.543951 0.170675 0.527381 3 6 0 1.870383 0.454005 -0.169413 4 6 0 -1.870383 -0.454005 0.169413 5 6 0 2.956561 -0.218658 0.146762 6 6 0 -2.956561 0.218658 -0.146762 7 1 0 0.210069 0.195496 -1.493164 8 1 0 0.649510 -1.247748 -0.600481 9 1 0 -0.210069 -0.195496 1.493164 10 1 0 -0.649511 1.247748 0.600481 11 1 0 1.889781 1.530772 -0.166953 12 1 0 -1.889781 -1.530772 0.166953 13 1 0 3.873395 0.275033 0.407457 14 1 0 2.975555 -1.293160 0.154559 15 1 0 -3.873395 -0.275033 -0.407457 16 1 0 -2.975555 1.293160 -0.154560 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9030783 1.3636328 1.3464077 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0777470375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692534890 A.U. after 9 cycles Convg = 0.7671D-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 -0.000091402 -0.000194660 0.000281783 2 6 0.000091393 0.000194652 -0.000281783 3 6 0.000183518 0.000087098 -0.000105435 4 6 -0.000183510 -0.000087088 0.000105438 5 6 -0.000079160 0.000006989 -0.000031980 6 6 0.000079158 -0.000006989 0.000031988 7 1 -0.000007974 0.000026747 -0.000033099 8 1 0.000012727 0.000025796 -0.000047649 9 1 0.000007975 -0.000026747 0.000033098 10 1 -0.000012725 -0.000025795 0.000047648 11 1 -0.000054104 0.000013068 0.000030123 12 1 0.000054103 -0.000013070 -0.000030126 13 1 0.000059539 -0.000006725 0.000004743 14 1 0.000026079 -0.000032028 0.000018154 15 1 -0.000059539 0.000006723 -0.000004746 16 1 -0.000026079 0.000032028 -0.000018157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281783 RMS 0.000091285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000166312 RMS 0.000042736 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.74D-06 DEPred=-1.70D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 2.60D-02 DXNew= 6.0589D-01 7.7979D-02 Trust test= 1.02D+00 RLast= 2.60D-02 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00201 0.00230 0.00710 0.01656 0.01813 Eigenvalues --- 0.02956 0.02968 0.02968 0.04217 0.04228 Eigenvalues --- 0.04411 0.05392 0.05463 0.09106 0.09121 Eigenvalues --- 0.12680 0.12843 0.15781 0.15998 0.16000 Eigenvalues --- 0.16000 0.16029 0.16044 0.21958 0.22000 Eigenvalues --- 0.22111 0.24363 0.27678 0.30989 0.31940 Eigenvalues --- 0.33693 0.33714 0.33908 0.34033 0.34598 Eigenvalues --- 0.34734 0.34986 0.35089 0.35180 0.39028 Eigenvalues --- 0.58682 0.754051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.75167570D-07. DIIS coeffs: 1.20617 -0.09837 -0.28470 0.17691 Iteration 1 RMS(Cart)= 0.00066568 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93521 -0.00013 -0.00031 -0.00028 -0.00059 2.93462 R2 2.85204 -0.00017 -0.00038 -0.00027 -0.00065 2.85139 R3 2.05128 0.00002 -0.00004 0.00014 0.00010 2.05138 R4 2.04978 0.00002 -0.00011 0.00023 0.00013 2.04991 R5 2.85204 -0.00017 -0.00038 -0.00027 -0.00065 2.85139 R6 2.05128 0.00002 -0.00004 0.00014 0.00010 2.05138 R7 2.04978 0.00002 -0.00011 0.00023 0.00013 2.04991 R8 2.48715 -0.00002 -0.00005 0.00006 0.00001 2.48716 R9 2.03513 -0.00001 -0.00019 0.00019 -0.00001 2.03512 R10 2.48715 -0.00002 -0.00005 0.00006 0.00001 2.48716 R11 2.03513 -0.00001 -0.00019 0.00019 -0.00001 2.03512 R12 2.02851 -0.00005 -0.00025 0.00013 -0.00012 2.02839 R13 2.03088 -0.00003 -0.00022 0.00016 -0.00006 2.03082 R14 2.02851 -0.00005 -0.00025 0.00013 -0.00012 2.02839 R15 2.03088 -0.00003 -0.00022 0.00016 -0.00006 2.03082 A1 1.94286 0.00006 0.00039 0.00003 0.00042 1.94329 A2 1.89085 0.00000 0.00001 0.00003 0.00004 1.89089 A3 1.90937 -0.00001 -0.00002 0.00012 0.00009 1.90947 A4 1.91956 -0.00003 0.00009 -0.00022 -0.00012 1.91943 A5 1.91925 -0.00001 -0.00009 0.00024 0.00015 1.91941 A6 1.88066 -0.00002 -0.00041 -0.00022 -0.00063 1.88003 A7 1.94286 0.00006 0.00039 0.00003 0.00042 1.94329 A8 1.89085 0.00000 0.00001 0.00003 0.00004 1.89089 A9 1.90937 -0.00001 -0.00002 0.00012 0.00009 1.90947 A10 1.91956 -0.00003 0.00009 -0.00022 -0.00012 1.91943 A11 1.91925 -0.00001 -0.00009 0.00024 0.00015 1.91941 A12 1.88066 -0.00002 -0.00041 -0.00022 -0.00063 1.88003 A13 2.17822 0.00002 0.00014 -0.00007 0.00007 2.17828 A14 2.01552 0.00005 0.00017 0.00027 0.00043 2.01595 A15 2.08931 -0.00007 -0.00031 -0.00019 -0.00050 2.08881 A16 2.17822 0.00002 0.00014 -0.00007 0.00007 2.17828 A17 2.01552 0.00005 0.00017 0.00027 0.00043 2.01595 A18 2.08931 -0.00007 -0.00031 -0.00019 -0.00050 2.08881 A19 2.12723 -0.00003 -0.00005 -0.00018 -0.00023 2.12700 A20 2.12624 0.00000 -0.00007 0.00004 -0.00002 2.12622 A21 2.02971 0.00003 0.00012 0.00014 0.00025 2.02996 A22 2.12723 -0.00003 -0.00005 -0.00018 -0.00023 2.12700 A23 2.12624 0.00000 -0.00007 0.00004 -0.00002 2.12622 A24 2.02971 0.00003 0.00012 0.00014 0.00025 2.02996 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.02885 0.00000 0.00037 -0.00023 0.00014 -1.02871 D3 1.01690 -0.00002 -0.00013 -0.00041 -0.00054 1.01636 D4 1.02885 0.00000 -0.00037 0.00023 -0.00014 1.02871 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.09584 -0.00003 -0.00050 -0.00018 -0.00068 -1.09652 D7 -1.01690 0.00002 0.00013 0.00041 0.00054 -1.01636 D8 1.09584 0.00003 0.00050 0.00018 0.00068 1.09652 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.00200 -0.00001 -0.00077 -0.00024 -0.00101 2.00099 D11 -1.12175 0.00000 -0.00054 -0.00015 -0.00068 -1.12244 D12 -2.18533 0.00002 -0.00044 -0.00032 -0.00076 -2.18609 D13 0.97410 0.00003 -0.00021 -0.00023 -0.00044 0.97366 D14 -0.11694 -0.00003 -0.00094 -0.00057 -0.00152 -0.11846 D15 3.04249 -0.00002 -0.00071 -0.00048 -0.00119 3.04130 D16 -2.00200 0.00001 0.00077 0.00024 0.00101 -2.00099 D17 1.12175 0.00000 0.00054 0.00015 0.00068 1.12244 D18 2.18533 -0.00002 0.00044 0.00032 0.00076 2.18609 D19 -0.97410 -0.00003 0.00021 0.00023 0.00044 -0.97366 D20 0.11694 0.00003 0.00094 0.00057 0.00152 0.11846 D21 -3.04249 0.00002 0.00071 0.00048 0.00119 -3.04130 D22 -3.12630 0.00002 0.00039 0.00008 0.00047 -3.12584 D23 0.01942 -0.00002 -0.00006 -0.00028 -0.00035 0.01908 D24 -0.00325 0.00001 0.00015 -0.00002 0.00014 -0.00311 D25 -3.14071 -0.00003 -0.00030 -0.00037 -0.00068 -3.14138 D26 3.12630 -0.00002 -0.00039 -0.00008 -0.00047 3.12584 D27 -0.01942 0.00002 0.00006 0.00028 0.00035 -0.01908 D28 0.00325 -0.00001 -0.00015 0.00002 -0.00014 0.00311 D29 3.14071 0.00003 0.00030 0.00037 0.00068 3.14138 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001777 0.001800 YES RMS Displacement 0.000666 0.001200 YES Predicted change in Energy=-3.457960D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5092 -DE/DX = -0.0002 ! ! R3 R(1,7) 1.0855 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0847 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5092 -DE/DX = -0.0002 ! ! R6 R(2,9) 1.0855 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0847 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3161 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0769 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0747 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.318 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 108.3375 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.399 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.9826 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.9652 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7542 -DE/DX = 0.0 ! ! A7 A(1,2,4) 111.318 -DE/DX = 0.0001 ! ! A8 A(1,2,9) 108.3375 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.399 -DE/DX = 0.0 ! ! A10 A(4,2,9) 109.9826 -DE/DX = 0.0 ! ! A11 A(4,2,10) 109.9652 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.7542 -DE/DX = 0.0 ! ! A13 A(1,3,5) 124.8028 -DE/DX = 0.0 ! ! A14 A(1,3,11) 115.4808 -DE/DX = 0.0001 ! ! A15 A(5,3,11) 119.7087 -DE/DX = -0.0001 ! ! A16 A(2,4,6) 124.8028 -DE/DX = 0.0 ! ! A17 A(2,4,12) 115.4808 -DE/DX = 0.0001 ! ! A18 A(6,4,12) 119.7087 -DE/DX = -0.0001 ! ! A19 A(3,5,13) 121.8811 -DE/DX = 0.0 ! ! A20 A(3,5,14) 121.8247 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.2938 -DE/DX = 0.0 ! ! A22 A(4,6,15) 121.8811 -DE/DX = 0.0 ! ! A23 A(4,6,16) 121.8247 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2938 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -58.9488 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 58.2639 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 58.9488 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 180.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -62.7873 -DE/DX = 0.0 ! ! D7 D(8,1,2,4) -58.2639 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 62.7873 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 114.7064 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) -64.2718 -DE/DX = 0.0 ! ! D12 D(7,1,3,5) -125.2103 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) 55.8116 -DE/DX = 0.0 ! ! D14 D(8,1,3,5) -6.7002 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) 174.3217 -DE/DX = 0.0 ! ! D16 D(1,2,4,6) -114.7064 -DE/DX = 0.0 ! ! D17 D(1,2,4,12) 64.2718 -DE/DX = 0.0 ! ! D18 D(9,2,4,6) 125.2103 -DE/DX = 0.0 ! ! D19 D(9,2,4,12) -55.8116 -DE/DX = 0.0 ! ! D20 D(10,2,4,6) 6.7002 -DE/DX = 0.0 ! ! D21 D(10,2,4,12) -174.3217 -DE/DX = 0.0 ! ! D22 D(1,3,5,13) -179.1239 -DE/DX = 0.0 ! ! D23 D(1,3,5,14) 1.1127 -DE/DX = 0.0 ! ! D24 D(11,3,5,13) -0.186 -DE/DX = 0.0 ! ! D25 D(11,3,5,14) -179.9493 -DE/DX = 0.0 ! ! D26 D(2,4,6,15) 179.1239 -DE/DX = 0.0 ! ! D27 D(2,4,6,16) -1.1127 -DE/DX = 0.0 ! ! D28 D(12,4,6,15) 0.186 -DE/DX = 0.0 ! ! D29 D(12,4,6,16) 179.9493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544720 0.205243 -0.514100 2 6 0 0.544720 -0.205243 0.514100 3 6 0 -1.868637 -0.448244 -0.201070 4 6 0 1.868637 0.448244 0.201070 5 6 0 -2.957360 0.196263 0.161585 6 6 0 2.957360 -0.196263 -0.161586 7 1 0 -0.209615 -0.090751 -1.503234 8 1 0 -0.654487 1.284370 -0.511229 9 1 0 0.209615 0.090750 1.503234 10 1 0 0.654487 -1.284371 0.511228 11 1 0 -1.883842 -1.522582 -0.274392 12 1 0 1.883842 1.522582 0.274392 13 1 0 -3.872211 -0.318120 0.386829 14 1 0 -2.980534 1.267469 0.244977 15 1 0 3.872211 0.318120 -0.386830 16 1 0 2.980534 -1.267470 -0.244978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553246 0.000000 3 C 1.509235 2.528796 0.000000 4 C 2.528796 1.509235 3.864275 0.000000 5 C 2.505487 3.542603 1.316141 4.832732 0.000000 6 C 3.542603 2.505487 4.832732 1.316141 5.936533 7 H 1.085492 2.156795 2.139109 2.741222 3.225539 8 H 1.084699 2.169872 2.138297 2.751841 2.634365 9 H 2.156795 1.085492 2.741222 2.139109 3.441059 10 H 2.169872 1.084699 2.751841 2.138297 3.919179 11 H 2.199111 2.873154 1.076944 4.265128 2.072907 12 H 2.873154 2.199111 4.265128 1.076944 5.020865 13 H 3.486801 4.420205 2.092096 5.794752 1.073441 14 H 2.763642 3.829977 2.092593 4.918080 1.074697 15 H 4.420205 3.486801 5.794752 2.092096 6.852638 16 H 3.829977 2.763642 4.918080 2.092593 6.129143 6 7 8 9 10 6 C 0.000000 7 H 3.441059 0.000000 8 H 3.919179 1.752981 0.000000 9 H 3.225539 3.040978 2.495889 0.000000 10 H 2.634365 2.495889 3.058964 1.752981 0.000000 11 H 5.020865 2.522545 3.073498 3.185178 2.667782 12 H 2.072907 3.185178 2.667782 2.522544 3.073498 13 H 6.852638 4.127789 3.705163 4.251451 4.630346 14 H 6.129143 3.546688 2.445941 3.625593 4.449287 15 H 1.073441 4.251451 4.630346 4.127789 3.705163 16 H 1.074697 3.625593 4.449287 3.546688 2.445941 11 12 13 14 15 11 H 0.000000 12 H 4.875411 0.000000 13 H 2.416930 6.044251 0.000000 14 H 3.042509 4.871150 1.824638 0.000000 15 H 6.044251 2.416930 7.808931 6.946982 0.000000 16 H 4.871150 3.042509 6.946982 6.496176 1.824638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543951 -0.170674 -0.527381 2 6 0 -0.543951 0.170675 0.527381 3 6 0 1.870383 0.454005 -0.169413 4 6 0 -1.870383 -0.454005 0.169413 5 6 0 2.956561 -0.218658 0.146762 6 6 0 -2.956561 0.218658 -0.146762 7 1 0 0.210069 0.195496 -1.493164 8 1 0 0.649510 -1.247748 -0.600481 9 1 0 -0.210069 -0.195496 1.493164 10 1 0 -0.649511 1.247748 0.600481 11 1 0 1.889781 1.530772 -0.166953 12 1 0 -1.889781 -1.530772 0.166953 13 1 0 3.873395 0.275033 0.407457 14 1 0 2.975555 -1.293160 0.154559 15 1 0 -3.873395 -0.275033 -0.407457 16 1 0 -2.975555 1.293160 -0.154560 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9030783 1.3636328 1.3464077 ********************************************************************** 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 -- -11.17280 -11.17258 -11.16821 -11.16800 -11.15788 Alpha occ. eigenvalues -- -11.15788 -1.09901 -1.05397 -0.97639 -0.86625 Alpha occ. eigenvalues -- -0.76234 -0.75260 -0.65913 -0.63802 -0.61322 Alpha occ. eigenvalues -- -0.56624 -0.56543 -0.52785 -0.49664 -0.48269 Alpha occ. eigenvalues -- -0.46356 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28201 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34215 0.37385 0.37415 Alpha virt. eigenvalues -- 0.37823 0.39225 0.43765 0.51308 0.53010 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85538 0.90357 0.92877 Alpha virt. eigenvalues -- 0.94060 0.98692 0.99987 1.01555 1.01826 Alpha virt. eigenvalues -- 1.09461 1.10487 1.11895 1.12370 1.12451 Alpha virt. eigenvalues -- 1.19312 1.21502 1.27306 1.30309 1.33132 Alpha virt. eigenvalues -- 1.36148 1.36854 1.39500 1.39607 1.42244 Alpha virt. eigenvalues -- 1.43031 1.46185 1.62105 1.66268 1.72128 Alpha virt. eigenvalues -- 1.76243 1.81109 1.98566 2.16352 2.22772 Alpha virt. eigenvalues -- 2.52931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462733 0.234684 0.273896 -0.082155 -0.080054 0.000763 2 C 0.234684 5.462733 -0.082155 0.273896 0.000763 -0.080054 3 C 0.273896 -0.082155 5.268699 0.004457 0.544606 -0.000055 4 C -0.082155 0.273896 0.004457 5.268699 -0.000055 0.544606 5 C -0.080054 0.000763 0.544606 -0.000055 5.195489 0.000000 6 C 0.000763 -0.080054 -0.000055 0.544606 0.000000 5.195489 7 H 0.382634 -0.049108 -0.045472 0.000964 0.000945 0.000916 8 H 0.391624 -0.043486 -0.049623 -0.000109 0.001792 0.000182 9 H -0.049108 0.382634 0.000964 -0.045472 0.000916 0.000945 10 H -0.043486 0.391624 -0.000109 -0.049623 0.000182 0.001792 11 H -0.040167 -0.000142 0.398207 -0.000032 -0.040935 0.000002 12 H -0.000142 -0.040167 -0.000032 0.398207 0.000002 -0.040935 13 H 0.002626 -0.000070 -0.051111 0.000001 0.395985 0.000000 14 H -0.001957 0.000056 -0.054797 -0.000001 0.399799 0.000000 15 H -0.000070 0.002626 0.000001 -0.051111 0.000000 0.395985 16 H 0.000056 -0.001957 -0.000001 -0.054797 0.000000 0.399799 7 8 9 10 11 12 1 C 0.382634 0.391624 -0.049108 -0.043486 -0.040167 -0.000142 2 C -0.049108 -0.043486 0.382634 0.391624 -0.000142 -0.040167 3 C -0.045472 -0.049623 0.000964 -0.000109 0.398207 -0.000032 4 C 0.000964 -0.000109 -0.045472 -0.049623 -0.000032 0.398207 5 C 0.000945 0.001792 0.000916 0.000182 -0.040935 0.000002 6 C 0.000916 0.000182 0.000945 0.001792 0.000002 -0.040935 7 H 0.500873 -0.022532 0.003363 -0.001039 -0.000545 0.000209 8 H -0.022532 0.499237 -0.001039 0.002811 0.002210 0.001405 9 H 0.003363 -0.001039 0.500873 -0.022532 0.000209 -0.000545 10 H -0.001039 0.002811 -0.022532 0.499237 0.001405 0.002210 11 H -0.000545 0.002210 0.000209 0.001405 0.459302 0.000000 12 H 0.000209 0.001405 -0.000545 0.002210 0.000000 0.459302 13 H -0.000059 0.000055 -0.000010 0.000000 -0.002114 0.000000 14 H 0.000058 0.002262 0.000061 0.000003 0.002308 0.000000 15 H -0.000010 0.000000 -0.000059 0.000055 0.000000 -0.002114 16 H 0.000061 0.000003 0.000058 0.002262 0.000000 0.002308 13 14 15 16 1 C 0.002626 -0.001957 -0.000070 0.000056 2 C -0.000070 0.000056 0.002626 -0.001957 3 C -0.051111 -0.054797 0.000001 -0.000001 4 C 0.000001 -0.000001 -0.051111 -0.054797 5 C 0.395985 0.399799 0.000000 0.000000 6 C 0.000000 0.000000 0.395985 0.399799 7 H -0.000059 0.000058 -0.000010 0.000061 8 H 0.000055 0.002262 0.000000 0.000003 9 H -0.000010 0.000061 -0.000059 0.000058 10 H 0.000000 0.000003 0.000055 0.002262 11 H -0.002114 0.002308 0.000000 0.000000 12 H 0.000000 0.000000 -0.002114 0.002308 13 H 0.466170 -0.021684 0.000000 0.000000 14 H -0.021684 0.469557 0.000000 0.000000 15 H 0.000000 0.000000 0.466170 -0.021684 16 H 0.000000 0.000000 -0.021684 0.469557 Mulliken atomic charges: 1 1 C -0.451877 2 C -0.451877 3 C -0.207474 4 C -0.207474 5 C -0.419435 6 C -0.419435 7 H 0.228740 8 H 0.215208 9 H 0.228740 10 H 0.215208 11 H 0.220292 12 H 0.220292 13 H 0.210211 14 H 0.204335 15 H 0.210211 16 H 0.204335 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007929 2 C -0.007929 3 C 0.012818 4 C 0.012818 5 C -0.004889 6 C -0.004889 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.3990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8990 YY= -36.1948 ZZ= -42.0935 XY= -0.0391 XZ= 1.6247 YZ= -0.2443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1634 YY= 2.8676 ZZ= -3.0310 XY= -0.0391 XZ= 1.6247 YZ= -0.2443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2300 YYYY= -93.2351 ZZZZ= -87.8100 XXXY= 3.8877 XXXZ= 36.1928 YYYX= -1.7199 YYYZ= -0.1465 ZZZX= 1.0204 ZZZY= -1.3313 XXYY= -183.2402 XXZZ= -217.9391 YYZZ= -33.4153 XXYZ= 1.2088 YYXZ= 0.6132 ZZXY= -0.2024 N-N= 2.130777470375D+02 E-N=-9.643290955050D+02 KE= 2.312809735297D+02 1|1|UNPC-CH-LAPTOP-23|FOpt|RHF|3-21G*|C6H10|LO07|16-Dec-2009|0||# opt hf/3-21g* geom=connectivity||anti2 opt again||0,1|C,-0.5447197741,0.20 52430421,-0.5141002189|C,0.5447196966,-0.2052433673,0.5140997956|C,-1. 868636897,-0.4482440187,-0.2010701193|C,1.8686367922,0.4482437098,0.20 10696959|C,-2.9573598959,0.1962630894,0.1615850846|C,2.9573597808,-0.1 962633157,-0.1615856873|H,-0.2096151721,-0.0907507218,-1.5032343627|H, -0.6544866925,1.284370446,-0.5112287262|H,0.2096150841,0.0907503811,1. 5032339418|H,0.6544866103,-1.2843707738,0.5112282958|H,-1.8838424168,- 1.5225819533,-0.2743920955|H,1.8838423266,1.5225816354,0.2743918626|H, -3.8722107413,-0.3181196587,0.3868290852|H,-2.9805339492,1.2674694507, 0.2449773753|H,3.8722105988,0.3181195093,-0.3868296223|H,2.9805338695, -1.2674696646,-0.2449781145||Version=IA32W-G09RevA.02|State=1-A|HF=-23 1.6925349|RMSD=7.671e-009|RMSF=9.128e-005|Dipole=0.,0.,0.|Quadrupole=0 .1212568,2.0851819,-2.2064387,0.0482895,-1.2086783,0.4829536|PG=C01 [X (C6H10)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 16:43:15 2009.