Entering Link 1 = C:\G09W\l1.exe PID= 1584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\cis1opt2.chk ------------------------------------ # opt b3lyp/3-21g* geom=connectivity ------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ----------- cis 1 opt 2 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.63166 -0.04872 -0.33967 H 2.44011 0.01557 -1.04856 C 0.57415 1.022 -0.51256 H 1.07596 1.98523 -0.45468 H 0.16233 0.95813 -1.51597 C -0.57423 1.02198 0.51249 H -0.1624 0.958 1.5159 H -1.07614 1.98518 0.45475 C -1.63169 -0.04874 0.3396 H -2.44045 0.01602 1.0481 C 1.6607 -0.99593 0.5732 H 0.87939 -1.12503 1.29568 H 2.47228 -1.69707 0.62082 C -1.66056 -0.99615 -0.57306 H -0.87908 -1.12557 -1.29529 H -2.47224 -1.69717 -0.62081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 estimate D2E/DX2 ! ! R2 R(1,3) 1.5148 estimate D2E/DX2 ! ! R3 R(1,11) 1.3158 estimate D2E/DX2 ! ! R4 R(3,4) 1.0876 estimate D2E/DX2 ! ! R5 R(3,5) 1.0865 estimate D2E/DX2 ! ! R6 R(3,6) 1.5393 estimate D2E/DX2 ! ! R7 R(6,7) 1.0865 estimate D2E/DX2 ! ! R8 R(6,8) 1.0877 estimate D2E/DX2 ! ! R9 R(6,9) 1.5148 estimate D2E/DX2 ! ! R10 R(9,10) 1.0772 estimate D2E/DX2 ! ! R11 R(9,14) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.072 estimate D2E/DX2 ! ! R13 R(11,13) 1.0736 estimate D2E/DX2 ! ! R14 R(14,15) 1.0719 estimate D2E/DX2 ! ! R15 R(14,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.9954 estimate D2E/DX2 ! ! A2 A(2,1,11) 118.8805 estimate D2E/DX2 ! ! A3 A(3,1,11) 127.1145 estimate D2E/DX2 ! ! A4 A(1,3,4) 107.3267 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.1748 estimate D2E/DX2 ! ! A6 A(1,3,6) 116.4107 estimate D2E/DX2 ! ! A7 A(4,3,5) 106.0262 estimate D2E/DX2 ! ! A8 A(4,3,6) 107.9856 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4029 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4024 estimate D2E/DX2 ! ! A11 A(3,6,8) 107.9928 estimate D2E/DX2 ! ! A12 A(3,6,9) 116.4111 estimate D2E/DX2 ! ! A13 A(7,6,8) 106.0261 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.171 estimate D2E/DX2 ! ! A15 A(8,6,9) 107.3236 estimate D2E/DX2 ! ! A16 A(6,9,10) 113.9904 estimate D2E/DX2 ! ! A17 A(6,9,14) 127.1159 estimate D2E/DX2 ! ! A18 A(10,9,14) 118.8837 estimate D2E/DX2 ! ! A19 A(1,11,12) 122.561 estimate D2E/DX2 ! ! A20 A(1,11,13) 121.1711 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.2604 estimate D2E/DX2 ! ! A22 A(9,14,15) 122.5652 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.1716 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2558 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -56.1942 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 58.3047 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -177.2644 estimate D2E/DX2 ! ! D4 D(11,1,3,4) 122.6512 estimate D2E/DX2 ! ! D5 D(11,1,3,5) -122.8499 estimate D2E/DX2 ! ! D6 D(11,1,3,6) 1.581 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -178.8701 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.1 estimate D2E/DX2 ! ! D9 D(3,1,11,12) 2.3345 estimate D2E/DX2 ! ! D10 D(3,1,11,13) -178.6954 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 48.5333 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 163.5029 estimate D2E/DX2 ! ! D13 D(1,3,6,9) -75.7756 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -72.1864 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 42.7831 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 163.5047 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 172.8476 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -72.1829 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 48.5386 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -177.2236 estimate D2E/DX2 ! ! D21 D(3,6,9,14) 1.5998 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 58.3491 estimate D2E/DX2 ! ! D23 D(7,6,9,14) -122.8275 estimate D2E/DX2 ! ! D24 D(8,6,9,10) -56.1461 estimate D2E/DX2 ! ! D25 D(8,6,9,14) 122.6773 estimate D2E/DX2 ! ! D26 D(6,9,14,15) 2.3421 estimate D2E/DX2 ! ! D27 D(6,9,14,16) -178.6842 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -178.8856 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0881 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.631662 -0.048722 -0.339668 2 1 0 2.440114 0.015570 -1.048562 3 6 0 0.574153 1.022004 -0.512555 4 1 0 1.075960 1.985234 -0.454680 5 1 0 0.162334 0.958130 -1.515970 6 6 0 -0.574231 1.021979 0.512490 7 1 0 -0.162404 0.958004 1.515896 8 1 0 -1.076137 1.985179 0.454751 9 6 0 -1.631687 -0.048739 0.339597 10 1 0 -2.440450 0.016018 1.048097 11 6 0 1.660701 -0.995926 0.573203 12 1 0 0.879389 -1.125029 1.295678 13 1 0 2.472283 -1.697066 0.620822 14 6 0 -1.660559 -0.996146 -0.573057 15 1 0 -0.879084 -1.125571 -1.295287 16 1 0 -2.472237 -1.697169 -0.620805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077153 0.000000 3 C 1.514817 2.186784 0.000000 4 H 2.111636 2.468438 1.087645 0.000000 5 H 2.134563 2.509018 1.086515 1.736660 0.000000 6 C 2.595869 3.540624 1.539319 2.141590 2.158993 7 H 2.770432 3.773292 2.158988 2.543996 3.049208 8 H 3.478509 4.301549 2.141692 2.336361 2.544087 9 C 3.333294 4.302405 2.595840 3.478401 2.770456 10 H 4.302578 5.311863 3.540547 4.301312 3.773129 11 C 1.315816 2.064154 2.536040 3.207145 3.229254 12 H 2.097310 3.038469 2.823584 3.574371 3.571986 13 H 2.084759 2.391861 3.504394 4.082371 4.117257 14 C 3.433774 4.250317 3.011731 4.048601 2.833941 15 H 2.894246 3.518544 2.708624 3.769074 2.339885 16 H 4.431524 5.219928 4.084864 5.116384 3.846154 6 7 8 9 10 6 C 0.000000 7 H 1.086517 0.000000 8 H 1.087657 1.736671 0.000000 9 C 1.514775 2.134480 2.111568 0.000000 10 H 2.186688 2.509117 2.467996 1.077155 0.000000 11 C 3.011735 2.833766 4.048617 3.433883 4.250764 12 H 2.708512 2.339414 3.768903 2.894476 3.519178 13 H 4.084873 3.846054 5.116423 4.431550 5.220360 14 C 2.536010 3.229071 3.207216 1.315808 2.064182 15 H 2.823644 3.571788 3.574665 2.097338 3.038510 16 H 3.504361 4.117131 4.082353 2.084758 2.391914 11 12 13 14 15 11 C 0.000000 12 H 1.071955 0.000000 13 H 1.073559 1.822078 0.000000 14 C 3.513500 3.155966 4.358557 0.000000 15 H 3.155721 3.131346 3.902529 1.071947 0.000000 16 H 4.358736 3.903031 5.098031 1.073562 1.822029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631662 -0.048722 -0.339668 2 1 0 2.440114 0.015570 -1.048562 3 6 0 0.574153 1.022004 -0.512555 4 1 0 1.075960 1.985234 -0.454680 5 1 0 0.162334 0.958130 -1.515970 6 6 0 -0.574231 1.021979 0.512490 7 1 0 -0.162404 0.958004 1.515896 8 1 0 -1.076137 1.985179 0.454751 9 6 0 -1.631687 -0.048739 0.339597 10 1 0 -2.440450 0.016018 1.048097 11 6 0 1.660701 -0.995926 0.573203 12 1 0 0.879389 -1.125029 1.295678 13 1 0 2.472283 -1.697066 0.620822 14 6 0 -1.660559 -0.996146 -0.573057 15 1 0 -0.879084 -1.125571 -1.295287 16 1 0 -2.472237 -1.697169 -0.620805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944424 2.5964529 2.1656730 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 223.7670542195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 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= 402 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=4906462. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.330780402 A.U. after 14 cycles Convg = 0.4586D-08 -V/T = 2.0081 ********************************************************************** 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 -- -10.11976 -10.11917 -10.11736 -10.11734 -10.10130 Alpha occ. eigenvalues -- -10.10129 -0.81452 -0.76704 -0.71482 -0.65049 Alpha occ. eigenvalues -- -0.55900 -0.52314 -0.48330 -0.47595 -0.43375 Alpha occ. eigenvalues -- -0.42582 -0.39259 -0.38374 -0.35506 -0.33611 Alpha occ. eigenvalues -- -0.32440 -0.26223 -0.24455 Alpha virt. eigenvalues -- 0.03597 0.03983 0.12042 0.14546 0.16081 Alpha virt. eigenvalues -- 0.16907 0.18397 0.20030 0.20739 0.22474 Alpha virt. eigenvalues -- 0.22753 0.22806 0.23804 0.33397 0.34213 Alpha virt. eigenvalues -- 0.40973 0.45720 0.63275 0.68084 0.69594 Alpha virt. eigenvalues -- 0.70856 0.73617 0.77319 0.79738 0.80794 Alpha virt. eigenvalues -- 0.81917 0.82547 0.83519 0.85686 0.87969 Alpha virt. eigenvalues -- 0.91467 0.93849 1.03985 1.04183 1.07446 Alpha virt. eigenvalues -- 1.07999 1.09957 1.12402 1.13546 1.14622 Alpha virt. eigenvalues -- 1.15909 1.21502 1.25193 1.37938 1.39745 Alpha virt. eigenvalues -- 1.44460 1.51738 1.73074 1.78002 1.99543 Alpha virt. eigenvalues -- 2.37383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.125794 0.388004 0.303093 -0.046026 -0.045721 -0.062513 2 H 0.388004 0.532118 -0.049373 -0.000963 -0.000457 0.003122 3 C 0.303093 -0.049373 5.387609 0.366833 0.362681 0.279489 4 H -0.046026 -0.000963 0.366833 0.543664 -0.031925 -0.038812 5 H -0.045721 -0.000457 0.362681 -0.031925 0.544751 -0.041744 6 C -0.062513 0.003122 0.279489 -0.038812 -0.041744 5.387647 7 H -0.004412 0.000056 -0.041744 -0.001305 0.004246 0.362673 8 H 0.003737 -0.000055 -0.038801 -0.003778 -0.001305 0.366844 9 C 0.001569 -0.000066 -0.062522 0.003738 -0.004410 0.303074 10 H -0.000066 0.000001 0.003123 -0.000055 0.000056 -0.049386 11 C 0.580618 -0.050653 -0.069210 0.001350 0.001209 -0.006732 12 H -0.047213 0.003784 -0.008445 0.000070 0.000081 0.002098 13 H -0.046146 -0.006028 0.004005 -0.000086 -0.000078 -0.000005 14 C -0.001095 0.000003 -0.006731 0.000056 0.003956 -0.069215 15 H 0.001998 0.000035 0.002097 0.000052 0.001333 -0.008444 16 H 0.000015 0.000000 -0.000006 0.000000 -0.000068 0.004005 7 8 9 10 11 12 1 C -0.004412 0.003737 0.001569 -0.000066 0.580618 -0.047213 2 H 0.000056 -0.000055 -0.000066 0.000001 -0.050653 0.003784 3 C -0.041744 -0.038801 -0.062522 0.003123 -0.069210 -0.008445 4 H -0.001305 -0.003778 0.003738 -0.000055 0.001350 0.000070 5 H 0.004246 -0.001305 -0.004410 0.000056 0.001209 0.000081 6 C 0.362673 0.366844 0.303074 -0.049386 -0.006732 0.002098 7 H 0.544767 -0.031925 -0.045737 -0.000455 0.003955 0.001336 8 H -0.031925 0.543663 -0.046032 -0.000967 0.000056 0.000052 9 C -0.045737 -0.046032 5.125795 0.388005 -0.001093 0.001996 10 H -0.000455 -0.000967 0.388005 0.532126 0.000003 0.000035 11 C 0.003955 0.000056 -0.001093 0.000003 5.160459 0.382332 12 H 0.001336 0.000052 0.001996 0.000035 0.382332 0.503199 13 H -0.000068 0.000000 0.000015 0.000000 0.380746 -0.031190 14 C 0.001207 0.001352 0.580644 -0.050646 -0.002184 0.001541 15 H 0.000081 0.000069 -0.047207 0.003784 0.001543 0.000019 16 H -0.000078 -0.000086 -0.046145 -0.006028 0.000032 0.000017 13 14 15 16 1 C -0.046146 -0.001095 0.001998 0.000015 2 H -0.006028 0.000003 0.000035 0.000000 3 C 0.004005 -0.006731 0.002097 -0.000006 4 H -0.000086 0.000056 0.000052 0.000000 5 H -0.000078 0.003956 0.001333 -0.000068 6 C -0.000005 -0.069215 -0.008444 0.004005 7 H -0.000068 0.001207 0.000081 -0.000078 8 H 0.000000 0.001352 0.000069 -0.000086 9 C 0.000015 0.580644 -0.047207 -0.046145 10 H 0.000000 -0.050646 0.003784 -0.006028 11 C 0.380746 -0.002184 0.001543 0.000032 12 H -0.031190 0.001541 0.000019 0.000017 13 H 0.517967 0.000032 0.000017 0.000000 14 C 0.000032 5.160441 0.382330 0.380741 15 H 0.000017 0.382330 0.503196 -0.031195 16 H 0.000000 0.380741 -0.031195 0.517984 Mulliken atomic charges: 1 1 C -0.151633 2 H 0.180471 3 C -0.432097 4 H 0.207190 5 H 0.207397 6 C -0.432098 7 H 0.207404 8 H 0.207176 9 C -0.151624 10 H 0.180469 11 C -0.382431 12 H 0.190288 13 H 0.180819 14 C -0.382433 15 H 0.190292 16 H 0.180812 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028837 3 C -0.017511 6 C -0.017519 9 C 0.028845 11 C -0.011324 14 C -0.011329 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 653.2448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.5047 Z= -0.0001 Tot= 0.5047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9382 YY= -37.6028 ZZ= -37.7659 XY= -0.0014 XZ= -1.9942 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1692 YY= 0.1661 ZZ= 0.0031 XY= -0.0014 XZ= -1.9942 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0047 YYY= 2.5500 ZZZ= -0.0004 XYY= 0.0000 XXY= -4.5899 XXZ= -0.0009 XZZ= 0.0018 YZZ= -0.3112 YYZ= -0.0010 XYZ= -2.9999 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -506.9281 YYYY= -239.2709 ZZZZ= -128.9064 XXXY= -0.0093 XXXZ= -17.4061 YYYX= -0.0020 YYYZ= 0.0024 ZZZX= -4.4589 ZZZY= -0.0002 XXYY= -116.0768 XXZZ= -109.4618 YYZZ= -62.3449 XXYZ= 0.0028 YYXZ= 3.7077 ZZXY= -0.0021 N-N= 2.237670542195D+02 E-N=-9.869354678693D+02 KE= 2.314483842048D+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 -0.005364435 0.011178984 -0.007568278 2 1 0.006601859 0.000971507 -0.006211808 3 6 0.000570994 -0.005171010 0.005948410 4 1 0.003788922 0.007547521 0.000130565 5 1 -0.003511965 -0.000580990 -0.007879104 6 6 -0.000562999 -0.005175663 -0.005935034 7 1 0.003514910 -0.000572885 0.007880744 8 1 -0.003773708 0.007542974 -0.000136412 9 6 0.005338576 0.011194718 0.007552622 10 1 -0.006600984 0.000957154 0.006213018 11 6 0.000407879 -0.007215224 0.007147161 12 1 -0.006933940 -0.000893513 0.005940757 13 1 0.006412858 -0.005830298 0.000701506 14 6 -0.000419329 -0.007233993 -0.007150464 15 1 0.006945898 -0.000890946 -0.005936299 16 1 -0.006414535 -0.005828336 -0.000697384 ------------------------------------------------------------------- Cartesian Forces: Max 0.011194718 RMS 0.005648584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019583994 RMS 0.004814318 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00570 0.00571 0.01678 0.01678 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09944 0.09944 Eigenvalues --- 0.13229 0.13229 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28579 0.30871 0.30875 Eigenvalues --- 0.35085 0.35086 0.35218 0.35219 0.36340 Eigenvalues --- 0.36341 0.36784 0.36784 0.36984 0.36985 Eigenvalues --- 0.62985 0.62988 RFO step: Lambda=-3.51636235D-03 EMin= 2.45832009D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03148201 RMS(Int)= 0.00014398 Iteration 2 RMS(Cart)= 0.00049226 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03552 0.00911 0.00000 0.02482 0.02482 2.06034 R2 2.86259 0.00205 0.00000 0.00656 0.00656 2.86915 R3 2.48653 0.01958 0.00000 0.03091 0.03091 2.51744 R4 2.05535 0.00844 0.00000 0.02381 0.02381 2.07916 R5 2.05322 0.00865 0.00000 0.02431 0.02431 2.07752 R6 2.90889 0.00270 0.00000 0.00934 0.00934 2.91823 R7 2.05322 0.00865 0.00000 0.02431 0.02431 2.07753 R8 2.05537 0.00843 0.00000 0.02378 0.02378 2.07915 R9 2.86251 0.00208 0.00000 0.00665 0.00665 2.86916 R10 2.03553 0.00911 0.00000 0.02482 0.02482 2.06034 R11 2.48652 0.01958 0.00000 0.03092 0.03092 2.51744 R12 2.02570 0.00916 0.00000 0.02452 0.02452 2.05022 R13 2.02873 0.00869 0.00000 0.02340 0.02340 2.05213 R14 2.02569 0.00916 0.00000 0.02454 0.02454 2.05022 R15 2.02874 0.00869 0.00000 0.02340 0.02340 2.05214 A1 1.98959 0.00024 0.00000 0.00018 0.00018 1.98978 A2 2.07486 0.00135 0.00000 0.00697 0.00697 2.08182 A3 2.21857 -0.00159 0.00000 -0.00713 -0.00713 2.21144 A4 1.87320 0.00060 0.00000 0.00635 0.00636 1.87956 A5 1.90546 0.00037 0.00000 -0.00146 -0.00150 1.90396 A6 2.03175 -0.00128 0.00000 -0.00606 -0.00607 2.02567 A7 1.85051 -0.00020 0.00000 0.00023 0.00024 1.85074 A8 1.88470 0.00047 0.00000 0.00480 0.00482 1.88952 A9 1.90944 0.00013 0.00000 -0.00304 -0.00307 1.90637 A10 1.90943 0.00013 0.00000 -0.00304 -0.00306 1.90637 A11 1.88483 0.00046 0.00000 0.00467 0.00468 1.88951 A12 2.03176 -0.00128 0.00000 -0.00605 -0.00607 2.02569 A13 1.85050 -0.00020 0.00000 0.00021 0.00022 1.85072 A14 1.90539 0.00038 0.00000 -0.00137 -0.00141 1.90399 A15 1.87315 0.00061 0.00000 0.00640 0.00641 1.87956 A16 1.98951 0.00026 0.00000 0.00026 0.00026 1.98977 A17 2.21859 -0.00160 0.00000 -0.00714 -0.00714 2.21146 A18 2.07491 0.00134 0.00000 0.00691 0.00691 2.08182 A19 2.13909 -0.00076 0.00000 -0.00468 -0.00468 2.13441 A20 2.11483 0.00076 0.00000 0.00462 0.00462 2.11945 A21 2.02913 0.00000 0.00000 0.00002 0.00002 2.02914 A22 2.13917 -0.00077 0.00000 -0.00475 -0.00475 2.13442 A23 2.11484 0.00076 0.00000 0.00462 0.00462 2.11946 A24 2.02905 0.00001 0.00000 0.00008 0.00008 2.02913 D1 -0.98077 0.00004 0.00000 0.00833 0.00833 -0.97244 D2 1.01761 0.00031 0.00000 0.01120 0.01120 1.02881 D3 -3.09385 -0.00018 0.00000 0.00124 0.00125 -3.09260 D4 2.14067 0.00007 0.00000 0.00983 0.00982 2.15049 D5 -2.14414 0.00034 0.00000 0.01270 0.01269 -2.13145 D6 0.02759 -0.00015 0.00000 0.00273 0.00274 0.03033 D7 -3.12187 0.00013 0.00000 0.00407 0.00407 -3.11780 D8 0.00174 0.00002 0.00000 0.00114 0.00114 0.00288 D9 0.04075 0.00011 0.00000 0.00259 0.00259 0.04333 D10 -3.11882 0.00000 0.00000 -0.00034 -0.00034 -3.11916 D11 0.84707 0.00017 0.00000 0.01779 0.01779 0.86486 D12 2.85366 0.00024 0.00000 0.01897 0.01896 2.87263 D13 -1.32253 0.00053 0.00000 0.02684 0.02682 -1.29571 D14 -1.25989 -0.00012 0.00000 0.00989 0.00990 -1.24999 D15 0.74671 -0.00005 0.00000 0.01107 0.01107 0.75778 D16 2.85369 0.00024 0.00000 0.01894 0.01893 2.87263 D17 3.01676 -0.00020 0.00000 0.00861 0.00863 3.02539 D18 -1.25983 -0.00013 0.00000 0.00979 0.00980 -1.25003 D19 0.84716 0.00016 0.00000 0.01766 0.01766 0.86482 D20 -3.09313 -0.00018 0.00000 0.00090 0.00091 -3.09223 D21 0.02792 -0.00014 0.00000 0.00282 0.00283 0.03075 D22 1.01838 0.00030 0.00000 0.01078 0.01077 1.02916 D23 -2.14374 0.00034 0.00000 0.01270 0.01269 -2.13105 D24 -0.97993 0.00003 0.00000 0.00786 0.00786 -0.97207 D25 2.14112 0.00007 0.00000 0.00979 0.00978 2.15091 D26 0.04088 0.00011 0.00000 0.00244 0.00244 0.04332 D27 -3.11863 0.00000 0.00000 -0.00061 -0.00062 -3.11925 D28 -3.12214 0.00014 0.00000 0.00437 0.00437 -3.11777 D29 0.00154 0.00003 0.00000 0.00131 0.00131 0.00285 Item Value Threshold Converged? Maximum Force 0.019584 0.000450 NO RMS Force 0.004814 0.000300 NO Maximum Displacement 0.097155 0.001800 NO RMS Displacement 0.031807 0.001200 NO Predicted change in Energy=-1.778893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620239 -0.047931 -0.351382 2 1 0 2.439609 0.012301 -1.068131 3 6 0 0.573781 1.039636 -0.516680 4 1 0 1.088604 2.010356 -0.460129 5 1 0 0.149423 0.979376 -1.529063 6 6 0 -0.573846 1.039617 0.516614 7 1 0 -0.149480 0.979316 1.528997 8 1 0 -1.088638 2.010353 0.460122 9 6 0 -1.620348 -0.047907 0.351260 10 1 0 -2.439894 0.012539 1.067791 11 6 0 1.628479 -1.011852 0.568114 12 1 0 0.827977 -1.130410 1.290760 13 1 0 2.434844 -1.737283 0.620961 14 6 0 -1.628418 -1.012044 -0.568006 15 1 0 -0.827734 -1.130847 -1.290411 16 1 0 -2.434795 -1.737465 -0.620867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090286 0.000000 3 C 1.518288 2.200188 0.000000 4 H 2.128616 2.487389 1.100245 0.000000 5 H 2.146064 2.528368 1.099378 1.757157 0.000000 6 C 2.598112 3.556361 1.544261 2.158726 2.170608 7 H 2.779023 3.792568 2.170608 2.559789 3.072634 8 H 3.497583 4.333162 2.158719 2.363735 2.559798 9 C 3.315887 4.301342 2.598128 3.497602 2.779031 10 H 4.301440 5.326510 3.556362 4.333141 3.792491 11 C 1.332173 2.093829 2.549072 3.237668 3.248192 12 H 2.120394 3.076932 2.835587 3.605267 3.586507 13 H 2.112568 2.431891 3.531156 4.126247 4.150420 14 C 3.395617 4.224719 3.010267 4.065556 2.837270 15 H 2.836733 3.468678 2.697017 3.772118 2.337698 16 H 4.401187 5.198225 4.095690 5.146488 3.858008 6 7 8 9 10 6 C 0.000000 7 H 1.099383 0.000000 8 H 1.100241 1.757143 0.000000 9 C 1.518294 2.146090 2.128615 0.000000 10 H 2.200187 2.528510 2.487251 1.090287 0.000000 11 C 3.010218 2.837109 4.065478 3.395746 4.225010 12 H 2.696929 2.337332 3.771971 2.837034 3.469153 13 H 4.095641 3.857871 5.146413 4.401285 5.198519 14 C 2.549086 3.248106 3.237791 1.332170 2.093823 15 H 2.835615 3.586346 3.605492 2.120396 3.076931 16 H 3.531173 4.150359 4.126356 2.112572 2.431893 11 12 13 14 15 11 C 0.000000 12 H 1.084932 0.000000 13 H 1.085941 1.843624 0.000000 14 C 3.449369 3.082677 4.295313 0.000000 15 H 3.082410 3.066565 3.829558 1.084932 0.000000 16 H 4.295391 3.829949 5.025487 1.085943 1.843616 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623908 -0.048502 -0.334083 2 1 0 2.450872 0.011723 -1.042057 3 6 0 0.579286 1.039081 -0.510517 4 1 0 1.093491 2.009793 -0.448475 5 1 0 0.165742 0.978834 -1.527366 6 6 0 -0.579288 1.039070 0.510486 7 1 0 -0.165738 0.978755 1.527335 8 1 0 -1.093436 2.009814 0.448518 9 6 0 -1.623984 -0.048438 0.333979 10 1 0 -2.451120 0.012014 1.041735 11 6 0 1.622333 -1.012431 0.585441 12 1 0 0.814172 -1.130983 1.299513 13 1 0 2.428079 -1.737873 0.646874 14 6 0 -1.622269 -1.012568 -0.585328 15 1 0 -0.813932 -1.131377 -1.299158 16 1 0 -2.428047 -1.737977 -0.646786 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1570653 2.6459206 2.1818417 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 222.9421664650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 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= 402 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=4906462. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.332413661 A.U. after 12 cycles Convg = 0.4830D-08 -V/T = 2.0094 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 0.000052354 -0.000084582 0.000357928 2 1 0.000052841 -0.000367334 0.000459267 3 6 0.000103757 -0.000730435 0.001017882 4 1 -0.000008314 -0.000058712 -0.000111144 5 1 -0.000184831 0.000198340 -0.000175580 6 6 -0.000105245 -0.000725726 -0.001017942 7 1 0.000181628 0.000196482 0.000173950 8 1 0.000007532 -0.000057284 0.000109828 9 6 -0.000049266 -0.000081507 -0.000351129 10 1 -0.000051721 -0.000367856 -0.000458912 11 6 0.000403946 0.000352898 -0.000205268 12 1 0.000181870 0.000327516 -0.000576467 13 1 -0.000105690 0.000359172 -0.000259109 14 6 -0.000401884 0.000346461 0.000201443 15 1 -0.000181694 0.000329943 0.000576079 16 1 0.000104716 0.000362624 0.000259173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017942 RMS 0.000364427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001485740 RMS 0.000466726 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.63D-03 DEPred=-1.78D-03 R= 9.18D-01 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2662D-01 Trust test= 9.18D-01 RLast= 1.09D-01 DXMaxT set to 3.27D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00570 0.00571 0.01682 0.01683 Eigenvalues --- 0.03201 0.03202 0.03203 0.03204 0.03660 Eigenvalues --- 0.03697 0.05284 0.05286 0.09888 0.09889 Eigenvalues --- 0.13183 0.13192 0.15944 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.21920 0.21993 Eigenvalues --- 0.22000 0.22252 0.28565 0.30872 0.30877 Eigenvalues --- 0.34680 0.35086 0.35148 0.35218 0.36340 Eigenvalues --- 0.36382 0.36784 0.36816 0.36985 0.37528 Eigenvalues --- 0.62986 0.65114 RFO step: Lambda=-1.37941638D-04 EMin= 2.49697461D-03 Quartic linear search produced a step of -0.05994. Iteration 1 RMS(Cart)= 0.05702238 RMS(Int)= 0.00047828 Iteration 2 RMS(Cart)= 0.00090706 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06034 -0.00028 -0.00149 0.00191 0.00043 2.06077 R2 2.86915 -0.00004 -0.00039 0.00056 0.00017 2.86932 R3 2.51744 -0.00149 -0.00185 0.00107 -0.00078 2.51666 R4 2.07916 -0.00006 -0.00143 0.00236 0.00093 2.08009 R5 2.07752 0.00023 -0.00146 0.00318 0.00173 2.07925 R6 2.91823 0.00006 -0.00056 0.00119 0.00063 2.91886 R7 2.07753 0.00022 -0.00146 0.00318 0.00172 2.07925 R8 2.07915 -0.00006 -0.00143 0.00236 0.00093 2.08009 R9 2.86916 -0.00005 -0.00040 0.00056 0.00016 2.86932 R10 2.06034 -0.00028 -0.00149 0.00191 0.00043 2.06077 R11 2.51744 -0.00148 -0.00185 0.00108 -0.00078 2.51666 R12 2.05022 -0.00056 -0.00147 0.00117 -0.00030 2.04993 R13 2.05213 -0.00033 -0.00140 0.00164 0.00024 2.05237 R14 2.05022 -0.00056 -0.00147 0.00118 -0.00029 2.04993 R15 2.05214 -0.00033 -0.00140 0.00164 0.00024 2.05237 A1 1.98978 0.00035 -0.00001 0.00232 0.00231 1.99208 A2 2.08182 -0.00068 -0.00042 -0.00304 -0.00346 2.07836 A3 2.21144 0.00033 0.00043 0.00062 0.00105 2.21249 A4 1.87956 -0.00069 -0.00038 -0.00467 -0.00504 1.87452 A5 1.90396 -0.00009 0.00009 0.00339 0.00346 1.90743 A6 2.02567 0.00143 0.00036 0.00633 0.00668 2.03236 A7 1.85074 0.00011 -0.00001 -0.00249 -0.00251 1.84824 A8 1.88952 -0.00031 -0.00029 -0.00250 -0.00278 1.88674 A9 1.90637 -0.00055 0.00018 -0.00094 -0.00078 1.90559 A10 1.90637 -0.00055 0.00018 -0.00093 -0.00077 1.90560 A11 1.88951 -0.00031 -0.00028 -0.00250 -0.00277 1.88674 A12 2.02569 0.00143 0.00036 0.00630 0.00666 2.03235 A13 1.85072 0.00011 -0.00001 -0.00248 -0.00249 1.84823 A14 1.90399 -0.00009 0.00008 0.00338 0.00344 1.90743 A15 1.87956 -0.00069 -0.00038 -0.00465 -0.00503 1.87453 A16 1.98977 0.00035 -0.00002 0.00234 0.00232 1.99208 A17 2.21146 0.00032 0.00043 0.00061 0.00103 2.21249 A18 2.08182 -0.00068 -0.00041 -0.00303 -0.00345 2.07836 A19 2.13441 -0.00032 0.00028 -0.00240 -0.00212 2.13229 A20 2.11945 -0.00017 -0.00028 -0.00054 -0.00081 2.11864 A21 2.02914 0.00049 0.00000 0.00289 0.00289 2.03203 A22 2.13442 -0.00032 0.00028 -0.00241 -0.00213 2.13229 A23 2.11946 -0.00017 -0.00028 -0.00054 -0.00082 2.11864 A24 2.02913 0.00050 0.00000 0.00291 0.00291 2.03203 D1 -0.97244 0.00014 -0.00050 0.00112 0.00062 -0.97182 D2 1.02881 -0.00014 -0.00067 -0.00255 -0.00323 1.02558 D3 -3.09260 0.00011 -0.00007 0.00370 0.00364 -3.08896 D4 2.15049 0.00003 -0.00059 -0.00465 -0.00525 2.14525 D5 -2.13145 -0.00025 -0.00076 -0.00832 -0.00909 -2.14054 D6 0.03033 0.00000 -0.00016 -0.00207 -0.00223 0.02810 D7 -3.11780 0.00002 -0.00024 -0.00058 -0.00082 -3.11862 D8 0.00288 -0.00006 -0.00007 -0.00322 -0.00328 -0.00040 D9 0.04333 0.00012 -0.00016 0.00541 0.00525 0.04858 D10 -3.11916 0.00004 0.00002 0.00277 0.00279 -3.11638 D11 0.86486 -0.00011 -0.00107 -0.05727 -0.05834 0.80652 D12 2.87263 -0.00043 -0.00114 -0.06204 -0.06317 2.80946 D13 -1.29571 -0.00059 -0.00161 -0.06574 -0.06735 -1.36306 D14 -1.24999 0.00006 -0.00059 -0.05355 -0.05415 -1.30414 D15 0.75778 -0.00027 -0.00066 -0.05832 -0.05898 0.69880 D16 2.87263 -0.00043 -0.00113 -0.06203 -0.06316 2.80946 D17 3.02539 0.00039 -0.00052 -0.04876 -0.04928 2.97610 D18 -1.25003 0.00006 -0.00059 -0.05353 -0.05412 -1.30415 D19 0.86482 -0.00010 -0.00106 -0.05724 -0.05830 0.80652 D20 -3.09223 0.00011 -0.00005 0.00352 0.00348 -3.08875 D21 0.03075 0.00000 -0.00017 -0.00226 -0.00242 0.02833 D22 1.02916 -0.00014 -0.00065 -0.00271 -0.00336 1.02580 D23 -2.13105 -0.00025 -0.00076 -0.00849 -0.00926 -2.14031 D24 -0.97207 0.00014 -0.00047 0.00094 0.00047 -0.97160 D25 2.15091 0.00003 -0.00059 -0.00484 -0.00543 2.14548 D26 0.04332 0.00012 -0.00015 0.00539 0.00524 0.04856 D27 -3.11925 0.00005 0.00004 0.00283 0.00286 -3.11638 D28 -3.11777 0.00002 -0.00026 -0.00061 -0.00086 -3.11863 D29 0.00285 -0.00006 -0.00008 -0.00317 -0.00324 -0.00039 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.161459 0.001800 NO RMS Displacement 0.056843 0.001200 NO Predicted change in Energy=-7.389974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647739 -0.045746 -0.341355 2 1 0 2.461785 0.020845 -1.063926 3 6 0 0.571198 1.010047 -0.519782 4 1 0 1.065216 1.993084 -0.485044 5 1 0 0.141636 0.924141 -1.529107 6 6 0 -0.571276 1.010063 0.519703 7 1 0 -0.141719 0.924187 1.529034 8 1 0 -1.065289 1.993100 0.484943 9 6 0 -1.647810 -0.045739 0.341294 10 1 0 -2.461968 0.020998 1.063728 11 6 0 1.692337 -0.987730 0.598997 12 1 0 0.900207 -1.112549 1.329537 13 1 0 2.520284 -1.688017 0.659359 14 6 0 -1.692274 -0.987897 -0.598888 15 1 0 -0.900036 -1.112854 -1.329289 16 1 0 -2.520224 -1.688181 -0.659254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090512 0.000000 3 C 1.518379 2.202029 0.000000 4 H 2.125278 2.485003 1.100737 0.000000 5 H 2.149368 2.532869 1.100291 1.756618 0.000000 6 C 2.603878 3.561726 1.544596 2.157302 2.171002 7 H 2.764287 3.783874 2.171007 2.579872 3.071240 8 H 3.492875 4.327705 2.157303 2.340923 2.579871 9 C 3.365509 4.343714 2.603869 3.492870 2.764269 10 H 4.343777 5.363791 3.561716 4.327683 3.783809 11 C 1.331760 2.091552 2.549457 3.233215 3.254036 12 H 2.118667 3.074374 2.834367 3.600678 3.591014 13 H 2.111828 2.427621 3.531127 4.120362 4.155805 14 C 3.479893 4.300003 3.020156 4.062383 2.807921 15 H 2.933579 3.557742 2.706758 3.771182 2.296596 16 H 4.491165 5.282513 4.105701 5.141735 3.829670 6 7 8 9 10 6 C 0.000000 7 H 1.100293 0.000000 8 H 1.100735 1.756611 0.000000 9 C 1.518378 2.149370 2.125283 0.000000 10 H 2.202028 2.532946 2.484933 1.090512 0.000000 11 C 3.020167 2.807874 4.062370 3.479991 4.300204 12 H 2.706764 2.296454 3.771149 2.933785 3.558062 13 H 4.105714 3.829648 5.141729 4.491242 5.282716 14 C 2.549456 3.253973 3.233286 1.331759 2.091552 15 H 2.834365 3.590904 3.600790 2.118667 3.074375 16 H 3.531127 4.155762 4.120419 2.111829 2.427623 11 12 13 14 15 11 C 0.000000 12 H 1.084775 0.000000 13 H 1.086067 1.845252 0.000000 14 C 3.590337 3.233468 4.451853 0.000000 15 H 3.233317 3.210954 3.998015 1.084776 0.000000 16 H 4.451909 3.998248 5.210131 1.086068 1.845253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643918 -0.045596 -0.359363 2 1 0 2.450008 0.021003 -1.090799 3 6 0 0.565498 1.010210 -0.525978 4 1 0 1.059875 1.993242 -0.496628 5 1 0 0.124915 0.924329 -1.530542 6 6 0 -0.565532 1.010215 0.525948 7 1 0 -0.124955 0.924315 1.530516 8 1 0 -1.059886 1.993257 0.496616 9 6 0 -1.643963 -0.045574 0.359311 10 1 0 -2.450166 0.021156 1.090612 11 6 0 1.698796 -0.987599 0.580425 12 1 0 0.914707 -1.112426 1.319587 13 1 0 2.527348 -1.687894 0.631708 14 6 0 -1.698721 -0.987713 -0.580348 15 1 0 -0.914526 -1.112661 -1.319377 16 1 0 -2.527289 -1.687988 -0.631663 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2827907 2.5205391 2.1352585 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 222.0039562191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 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= 402 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=4906462. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.332318294 A.U. after 11 cycles Convg = 0.8749D-08 -V/T = 2.0094 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 -0.000283773 -0.000367481 0.000233860 2 1 -0.000315217 -0.000039703 0.000313857 3 6 0.000200142 0.000056339 -0.000080386 4 1 -0.000141601 -0.000213958 -0.000159673 5 1 0.000344020 0.000180065 0.000378241 6 6 -0.000198729 0.000055919 0.000081189 7 1 -0.000344448 0.000179934 -0.000378698 8 1 0.000141087 -0.000213694 0.000158580 9 6 0.000283157 -0.000366719 -0.000232174 10 1 0.000315815 -0.000040481 -0.000313423 11 6 -0.000339123 -0.000068735 -0.000629794 12 1 0.000062022 0.000101034 -0.000149693 13 1 -0.000396733 0.000352362 -0.000047201 14 6 0.000338435 -0.000068422 0.000626992 15 1 -0.000062181 0.000101015 0.000150633 16 1 0.000397127 0.000352525 0.000047690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629794 RMS 0.000269145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001472339 RMS 0.000511445 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 9.54D-05 DEPred=-7.39D-05 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.78D-01 DXMaxT set to 1.63D-01 ITU= -1 1 0 Eigenvalues --- 0.00438 0.00570 0.00790 0.01679 0.01783 Eigenvalues --- 0.03187 0.03202 0.03203 0.03204 0.03616 Eigenvalues --- 0.04105 0.05156 0.05280 0.09949 0.09951 Eigenvalues --- 0.13234 0.13542 0.14948 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.21691 0.21995 Eigenvalues --- 0.22001 0.25052 0.28640 0.30873 0.31578 Eigenvalues --- 0.33625 0.35086 0.35171 0.35218 0.36340 Eigenvalues --- 0.36361 0.36784 0.36922 0.36985 0.37334 Eigenvalues --- 0.62986 0.65365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63094913D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34373 0.65627 Iteration 1 RMS(Cart)= 0.04402716 RMS(Int)= 0.00031287 Iteration 2 RMS(Cart)= 0.00060121 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06077 -0.00044 -0.00028 -0.00050 -0.00078 2.05999 R2 2.86932 -0.00092 -0.00011 -0.00089 -0.00101 2.86831 R3 2.51666 -0.00090 0.00051 -0.00163 -0.00112 2.51554 R4 2.08009 -0.00026 -0.00061 0.00005 -0.00056 2.07953 R5 2.07925 -0.00049 -0.00113 0.00046 -0.00067 2.07858 R6 2.91886 -0.00050 -0.00042 -0.00022 -0.00063 2.91823 R7 2.07925 -0.00049 -0.00113 0.00046 -0.00067 2.07858 R8 2.08009 -0.00026 -0.00061 0.00006 -0.00056 2.07953 R9 2.86932 -0.00092 -0.00010 -0.00091 -0.00101 2.86831 R10 2.06077 -0.00044 -0.00028 -0.00050 -0.00078 2.05999 R11 2.51666 -0.00090 0.00051 -0.00163 -0.00112 2.51554 R12 2.04993 -0.00017 0.00019 -0.00083 -0.00063 2.04930 R13 2.05237 -0.00053 -0.00016 -0.00069 -0.00085 2.05152 R14 2.04993 -0.00017 0.00019 -0.00083 -0.00063 2.04930 R15 2.05237 -0.00053 -0.00015 -0.00069 -0.00085 2.05153 A1 1.99208 0.00037 -0.00151 0.00233 0.00082 1.99290 A2 2.07836 0.00035 0.00227 -0.00231 -0.00003 2.07833 A3 2.21249 -0.00072 -0.00069 -0.00003 -0.00071 2.21177 A4 1.87452 0.00094 0.00331 -0.00120 0.00210 1.87662 A5 1.90743 -0.00005 -0.00227 0.00091 -0.00135 1.90608 A6 2.03236 -0.00147 -0.00439 0.00319 -0.00119 2.03116 A7 1.84824 -0.00030 0.00165 -0.00211 -0.00047 1.84777 A8 1.88674 0.00028 0.00182 -0.00097 0.00085 1.88759 A9 1.90559 0.00070 0.00051 -0.00037 0.00016 1.90575 A10 1.90560 0.00070 0.00051 -0.00036 0.00016 1.90576 A11 1.88674 0.00028 0.00182 -0.00096 0.00085 1.88760 A12 2.03235 -0.00147 -0.00437 0.00317 -0.00120 2.03115 A13 1.84823 -0.00030 0.00164 -0.00210 -0.00046 1.84776 A14 1.90743 -0.00006 -0.00226 0.00090 -0.00135 1.90608 A15 1.87453 0.00094 0.00330 -0.00119 0.00210 1.87663 A16 1.99208 0.00037 -0.00152 0.00234 0.00082 1.99290 A17 2.21249 -0.00072 -0.00068 -0.00004 -0.00072 2.21177 A18 2.07836 0.00035 0.00227 -0.00230 -0.00003 2.07833 A19 2.13229 -0.00012 0.00139 -0.00179 -0.00040 2.13189 A20 2.11864 0.00002 0.00053 -0.00067 -0.00014 2.11850 A21 2.03203 0.00010 -0.00189 0.00243 0.00053 2.03256 A22 2.13229 -0.00012 0.00140 -0.00180 -0.00040 2.13189 A23 2.11864 0.00002 0.00054 -0.00068 -0.00014 2.11850 A24 2.03203 0.00010 -0.00191 0.00244 0.00053 2.03257 D1 -0.97182 0.00008 -0.00041 0.01013 0.00972 -0.96210 D2 1.02558 0.00020 0.00212 0.00748 0.00960 1.03518 D3 -3.08896 -0.00002 -0.00239 0.01018 0.00778 -3.08118 D4 2.14525 0.00032 0.00344 0.00986 0.01331 2.15855 D5 -2.14054 0.00044 0.00597 0.00721 0.01319 -2.12735 D6 0.02810 0.00022 0.00146 0.00991 0.01137 0.03947 D7 -3.11862 0.00012 0.00054 0.00158 0.00211 -3.11651 D8 -0.00040 0.00012 0.00215 -0.00039 0.00176 0.00137 D9 0.04858 -0.00013 -0.00345 0.00180 -0.00164 0.04694 D10 -3.11638 -0.00013 -0.00183 -0.00017 -0.00199 -3.11837 D11 0.80652 0.00050 0.03828 0.00528 0.04356 0.85008 D12 2.80946 0.00066 0.04146 0.00210 0.04356 2.85302 D13 -1.36306 0.00111 0.04420 0.00196 0.04616 -1.31690 D14 -1.30414 0.00006 0.03553 0.00543 0.04096 -1.26318 D15 0.69880 0.00022 0.03871 0.00225 0.04096 0.73975 D16 2.80946 0.00066 0.04145 0.00211 0.04356 2.85302 D17 2.97610 -0.00010 0.03234 0.00863 0.04097 3.01708 D18 -1.30415 0.00006 0.03552 0.00545 0.04097 -1.26318 D19 0.80652 0.00050 0.03826 0.00531 0.04357 0.85009 D20 -3.08875 -0.00002 -0.00228 0.01001 0.00771 -3.08103 D21 0.02833 0.00022 0.00159 0.00972 0.01130 0.03963 D22 1.02580 0.00020 0.00221 0.00732 0.00953 1.03533 D23 -2.14031 0.00044 0.00608 0.00703 0.01312 -2.12719 D24 -0.97160 0.00008 -0.00031 0.00996 0.00965 -0.96195 D25 2.14548 0.00032 0.00356 0.00967 0.01324 2.15871 D26 0.04856 -0.00012 -0.00344 0.00179 -0.00164 0.04692 D27 -3.11638 -0.00013 -0.00188 -0.00011 -0.00199 -3.11837 D28 -3.11863 0.00012 0.00057 0.00155 0.00211 -3.11652 D29 -0.00039 0.00012 0.00213 -0.00036 0.00176 0.00138 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.108588 0.001800 NO RMS Displacement 0.044129 0.001200 NO Predicted change in Energy=-1.055319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632005 -0.044366 -0.347965 2 1 0 2.456027 0.024698 -1.058271 3 6 0 0.574268 1.031164 -0.516144 4 1 0 1.081917 2.006131 -0.464144 5 1 0 0.150208 0.966503 -1.528989 6 6 0 -0.574346 1.031188 0.516054 7 1 0 -0.150292 0.966584 1.528906 8 1 0 -1.082003 2.006147 0.464008 9 6 0 -1.632062 -0.044366 0.347923 10 1 0 -2.456164 0.024806 1.058125 11 6 0 1.647763 -1.008782 0.569457 12 1 0 0.843349 -1.137502 1.285251 13 1 0 2.462823 -1.723811 0.624063 14 6 0 -1.647709 -1.008929 -0.569347 15 1 0 -0.843218 -1.137746 -1.285038 16 1 0 -2.462762 -1.723967 -0.623939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090099 0.000000 3 C 1.517846 2.201794 0.000000 4 H 2.126177 2.483393 1.100442 0.000000 5 H 2.147648 2.534832 1.099937 1.755791 0.000000 6 C 2.602177 3.560152 1.544262 2.157431 2.170567 7 H 2.778713 3.791244 2.170573 2.563444 3.072624 8 H 3.497105 4.331412 2.157434 2.354574 2.563443 9 C 3.337423 4.323728 2.602166 3.497095 2.778694 10 H 4.323772 5.348716 3.560140 4.331394 3.791191 11 C 1.331169 2.090662 2.548000 3.237007 3.247752 12 H 2.117621 3.073033 2.832056 3.605513 3.581512 13 H 2.110838 2.426433 3.529391 4.123537 4.149893 14 C 3.425772 4.260057 3.016950 4.068478 2.838265 15 H 2.863619 3.505384 2.702709 3.776768 2.339716 16 H 4.434449 5.238412 4.101940 5.148195 3.858155 6 7 8 9 10 6 C 0.000000 7 H 1.099938 0.000000 8 H 1.100441 1.755786 0.000000 9 C 1.517844 2.147646 2.126181 0.000000 10 H 2.201792 2.534882 2.483345 1.090100 0.000000 11 C 3.016968 2.838242 4.068482 3.425847 4.260202 12 H 2.702728 2.339629 3.776764 2.863772 3.505615 13 H 4.101961 3.858152 5.148204 4.434509 5.238560 14 C 2.547995 3.247703 3.237055 1.331168 2.090664 15 H 2.832049 3.581429 3.605585 2.117621 3.073035 16 H 3.529388 4.149858 4.123575 2.110838 2.426436 11 12 13 14 15 11 C 0.000000 12 H 1.084441 0.000000 13 H 1.085620 1.844891 0.000000 14 C 3.486690 3.108284 4.339557 0.000000 15 H 3.108178 3.074231 3.862389 1.084442 0.000000 16 H 4.339596 3.862553 5.081230 1.085620 1.844893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.634401 -0.044524 -0.336589 2 1 0 2.463351 0.024558 -1.041136 3 6 0 0.577868 1.031019 -0.512094 4 1 0 1.085150 2.005980 -0.456527 5 1 0 0.160873 0.966395 -1.527870 6 6 0 -0.577906 1.031016 0.512080 7 1 0 -0.160916 0.966375 1.527858 8 1 0 -1.085182 2.005980 0.456532 9 6 0 -1.634433 -0.044525 0.336550 10 1 0 -2.463461 0.024630 1.040999 11 6 0 1.643763 -1.008972 0.580888 12 1 0 0.834383 -1.137710 1.291059 13 1 0 2.458419 -1.724008 0.641146 14 6 0 -1.643698 -1.009057 -0.580839 15 1 0 -0.834243 -1.137856 -1.290914 16 1 0 -2.458355 -1.724088 -0.641130 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2002340 2.6074493 2.1614576 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 222.6468647619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 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= 402 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=4906462. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.332447584 A.U. after 12 cycles Convg = 0.6290D-08 -V/T = 2.0094 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 -0.000079428 0.000162415 -0.000116508 2 1 -0.000093856 0.000051950 0.000122592 3 6 0.000130674 -0.000103196 0.000002929 4 1 -0.000088292 -0.000060508 -0.000013608 5 1 -0.000009828 -0.000029391 0.000088896 6 6 -0.000129023 -0.000104348 -0.000001985 7 1 0.000009978 -0.000029243 -0.000089141 8 1 0.000088178 -0.000060428 0.000012596 9 6 0.000078451 0.000162588 0.000117524 10 1 0.000094166 0.000051185 -0.000122345 11 6 -0.000069496 -0.000247123 0.000107345 12 1 0.000028289 0.000090350 -0.000057373 13 1 -0.000106721 0.000136326 -0.000021167 14 6 0.000068406 -0.000246608 -0.000109365 15 1 -0.000028544 0.000089886 0.000058044 16 1 0.000107045 0.000136145 0.000021565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247123 RMS 0.000100229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000358777 RMS 0.000116949 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= -1.29D-04 DEPred=-1.06D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 1.34D-01 DXNew= 2.7465D-01 4.0181D-01 Trust test= 1.23D+00 RLast= 1.34D-01 DXMaxT set to 2.75D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00428 0.00570 0.00772 0.01678 0.01795 Eigenvalues --- 0.03202 0.03202 0.03204 0.03215 0.03623 Eigenvalues --- 0.04061 0.05238 0.05279 0.09940 0.09960 Eigenvalues --- 0.13227 0.13521 0.14822 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16114 0.21675 0.21993 Eigenvalues --- 0.22001 0.24913 0.28623 0.30828 0.30873 Eigenvalues --- 0.34609 0.35086 0.35163 0.35218 0.36340 Eigenvalues --- 0.36375 0.36784 0.36835 0.36985 0.37353 Eigenvalues --- 0.62986 0.66253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.91503679D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01309 -0.05792 0.04483 Iteration 1 RMS(Cart)= 0.00424545 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05999 -0.00014 -0.00003 -0.00036 -0.00039 2.05960 R2 2.86831 -0.00036 -0.00002 -0.00111 -0.00113 2.86718 R3 2.51554 0.00001 0.00002 -0.00006 -0.00004 2.51551 R4 2.07953 -0.00010 -0.00005 -0.00020 -0.00025 2.07929 R5 2.07858 -0.00007 -0.00009 -0.00002 -0.00011 2.07847 R6 2.91823 -0.00026 -0.00004 -0.00083 -0.00086 2.91737 R7 2.07858 -0.00007 -0.00009 -0.00002 -0.00011 2.07847 R8 2.07953 -0.00010 -0.00005 -0.00020 -0.00025 2.07929 R9 2.86831 -0.00036 -0.00002 -0.00110 -0.00112 2.86719 R10 2.05999 -0.00014 -0.00003 -0.00036 -0.00039 2.05960 R11 2.51554 0.00002 0.00002 -0.00006 -0.00004 2.51551 R12 2.04930 -0.00008 0.00000 -0.00027 -0.00026 2.04903 R13 2.05152 -0.00017 -0.00002 -0.00044 -0.00046 2.05106 R14 2.04930 -0.00008 0.00000 -0.00027 -0.00027 2.04903 R15 2.05153 -0.00017 -0.00002 -0.00044 -0.00046 2.05106 A1 1.99290 0.00006 -0.00009 0.00042 0.00033 1.99323 A2 2.07833 0.00014 0.00015 0.00033 0.00048 2.07881 A3 2.21177 -0.00021 -0.00006 -0.00076 -0.00082 2.21095 A4 1.87662 0.00016 0.00025 0.00053 0.00078 1.87741 A5 1.90608 0.00008 -0.00017 0.00044 0.00027 1.90635 A6 2.03116 -0.00030 -0.00032 -0.00063 -0.00094 2.03022 A7 1.84777 -0.00003 0.00011 0.00015 0.00025 1.84802 A8 1.88759 0.00004 0.00014 -0.00014 -0.00001 1.88759 A9 1.90575 0.00007 0.00004 -0.00027 -0.00023 1.90552 A10 1.90576 0.00007 0.00004 -0.00028 -0.00024 1.90552 A11 1.88760 0.00004 0.00014 -0.00015 -0.00001 1.88759 A12 2.03115 -0.00030 -0.00031 -0.00062 -0.00093 2.03022 A13 1.84776 -0.00003 0.00011 0.00015 0.00026 1.84802 A14 1.90608 0.00008 -0.00017 0.00044 0.00027 1.90635 A15 1.87663 0.00016 0.00025 0.00052 0.00078 1.87741 A16 1.99290 0.00006 -0.00009 0.00042 0.00033 1.99323 A17 2.21177 -0.00021 -0.00006 -0.00076 -0.00081 2.21095 A18 2.07833 0.00014 0.00015 0.00032 0.00048 2.07881 A19 2.13189 -0.00008 0.00009 -0.00070 -0.00061 2.13128 A20 2.11850 0.00000 0.00003 -0.00011 -0.00008 2.11842 A21 2.03256 0.00008 -0.00012 0.00083 0.00071 2.03327 A22 2.13189 -0.00008 0.00009 -0.00070 -0.00061 2.13128 A23 2.11850 0.00000 0.00003 -0.00011 -0.00008 2.11842 A24 2.03257 0.00008 -0.00012 0.00083 0.00071 2.03327 D1 -0.96210 -0.00001 0.00010 0.00470 0.00479 -0.95731 D2 1.03518 0.00008 0.00027 0.00537 0.00564 1.04082 D3 -3.08118 0.00002 -0.00006 0.00490 0.00483 -3.07635 D4 2.15855 0.00000 0.00041 0.00416 0.00457 2.16313 D5 -2.12735 0.00009 0.00058 0.00484 0.00542 -2.12193 D6 0.03947 0.00002 0.00025 0.00437 0.00461 0.04409 D7 -3.11651 -0.00002 0.00006 -0.00093 -0.00087 -3.11737 D8 0.00137 0.00001 0.00017 -0.00002 0.00015 0.00151 D9 0.04694 -0.00003 -0.00026 -0.00038 -0.00063 0.04631 D10 -3.11837 0.00000 -0.00015 0.00053 0.00038 -3.11799 D11 0.85008 0.00002 0.00319 -0.00402 -0.00083 0.84925 D12 2.85302 0.00005 0.00340 -0.00407 -0.00066 2.85235 D13 -1.31690 0.00008 0.00362 -0.00392 -0.00029 -1.31720 D14 -1.26318 -0.00002 0.00296 -0.00417 -0.00121 -1.26438 D15 0.73975 0.00001 0.00318 -0.00422 -0.00104 0.73872 D16 2.85302 0.00005 0.00340 -0.00407 -0.00067 2.85236 D17 3.01708 -0.00004 0.00275 -0.00412 -0.00138 3.01570 D18 -1.26318 -0.00002 0.00296 -0.00417 -0.00121 -1.26438 D19 0.85009 0.00002 0.00318 -0.00402 -0.00084 0.84925 D20 -3.08103 0.00002 -0.00005 0.00480 0.00475 -3.07629 D21 0.03963 0.00002 0.00026 0.00427 0.00453 0.04416 D22 1.03533 0.00008 0.00028 0.00527 0.00555 1.04088 D23 -2.12719 0.00009 0.00059 0.00474 0.00533 -2.12186 D24 -0.96195 -0.00001 0.00011 0.00460 0.00470 -0.95725 D25 2.15871 0.00000 0.00042 0.00407 0.00448 2.16320 D26 0.04692 -0.00003 -0.00026 -0.00036 -0.00062 0.04630 D27 -3.11837 0.00000 -0.00015 0.00052 0.00036 -3.11801 D28 -3.11652 -0.00002 0.00007 -0.00092 -0.00085 -3.11737 D29 0.00138 0.00001 0.00017 -0.00003 0.00014 0.00151 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.013424 0.001800 NO RMS Displacement 0.004245 0.001200 NO Predicted change in Energy=-2.652453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630424 -0.043685 -0.348585 2 1 0 2.456417 0.027097 -1.056110 3 6 0 0.573478 1.031790 -0.516693 4 1 0 1.080778 2.006845 -0.465694 5 1 0 0.148007 0.966399 -1.528837 6 6 0 -0.573545 1.031815 0.516590 7 1 0 -0.148074 0.966511 1.528741 8 1 0 -1.080868 2.006853 0.465519 9 6 0 -1.630462 -0.043703 0.348564 10 1 0 -2.456487 0.027144 1.056045 11 6 0 1.642890 -1.010092 0.566762 12 1 0 0.836245 -1.139122 1.279773 13 1 0 2.457485 -1.725193 0.622498 14 6 0 -1.642862 -1.010227 -0.566662 15 1 0 -0.836184 -1.139325 -1.279622 16 1 0 -2.457436 -1.725356 -0.622340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089893 0.000000 3 C 1.517249 2.201327 0.000000 4 H 2.126147 2.482010 1.100312 0.000000 5 H 2.147283 2.536634 1.099881 1.755809 0.000000 6 C 2.600521 3.558583 1.543805 2.156931 2.169951 7 H 2.776311 3.787787 2.169953 2.563229 3.071880 8 H 3.495509 4.329801 2.156930 2.353694 2.563228 9 C 3.334576 4.322117 2.600520 3.495509 2.776309 10 H 4.322134 5.347693 3.558581 4.329798 3.787770 11 C 1.331149 2.090766 2.546920 3.237877 3.245416 12 H 2.117133 3.072682 2.830052 3.606045 3.577035 13 H 2.110569 2.426571 3.528200 4.124026 4.148083 14 C 3.419966 4.256723 3.014049 4.065850 2.835497 15 H 2.855068 3.500246 2.698694 3.773011 2.337694 16 H 4.428720 5.234997 4.098714 5.145175 3.854298 6 7 8 9 10 6 C 0.000000 7 H 1.099882 0.000000 8 H 1.100311 1.755807 0.000000 9 C 1.517249 2.147283 2.126150 0.000000 10 H 2.201328 2.536655 2.481994 1.089893 0.000000 11 C 3.014048 2.835475 4.065842 3.419993 4.256777 12 H 2.698690 2.337640 3.772996 2.855125 3.500331 13 H 4.098714 3.854281 5.145168 4.428742 5.235052 14 C 2.546921 3.245396 3.237902 1.331150 2.090766 15 H 2.830054 3.577002 3.606082 2.117133 3.072681 16 H 3.528201 4.148066 4.124047 2.110568 2.426569 11 12 13 14 15 11 C 0.000000 12 H 1.084301 0.000000 13 H 1.085376 1.844968 0.000000 14 C 3.475747 3.093850 4.328755 0.000000 15 H 3.093807 3.057372 3.848319 1.084301 0.000000 16 H 4.328768 3.848381 5.070115 1.085376 1.844969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633354 -0.043855 -0.334647 2 1 0 2.465359 0.026944 -1.035089 3 6 0 0.577899 1.031646 -0.511727 4 1 0 1.084762 2.006690 -0.456355 5 1 0 0.161087 0.966306 -1.527471 6 6 0 -0.577906 1.031645 0.511722 7 1 0 -0.161095 0.966289 1.527467 8 1 0 -1.084758 2.006694 0.456364 9 6 0 -1.633367 -0.043848 0.334629 10 1 0 -2.465403 0.026983 1.035033 11 6 0 1.637986 -1.010303 0.580731 12 1 0 0.825279 -1.139350 1.286821 13 1 0 2.452063 -1.725419 0.643390 14 6 0 -1.637967 -1.010331 -0.580712 15 1 0 -0.825232 -1.139412 -1.286763 16 1 0 -2.452047 -1.725445 -0.643376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1987625 2.6168794 2.1660442 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 222.7800866344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4906462. SCF Done: E(RB3LYP) = -233.332450997 A.U. after 8 cycles Convg = 0.3821D-08 -V/T = 2.0093 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 0.000060938 0.000096299 -0.000049657 2 1 0.000004000 0.000002947 0.000028873 3 6 0.000091433 0.000041948 -0.000056749 4 1 -0.000004839 -0.000024213 -0.000032576 5 1 -0.000005039 -0.000000398 0.000026127 6 6 -0.000091211 0.000041812 0.000057069 7 1 0.000004934 -0.000000329 -0.000026365 8 1 0.000004459 -0.000024055 0.000032273 9 6 -0.000060683 0.000095846 0.000049714 10 1 -0.000003891 0.000003004 -0.000028697 11 6 0.000009136 -0.000112175 0.000085263 12 1 0.000004622 -0.000004154 -0.000001512 13 1 -0.000012366 -0.000000408 0.000003273 14 6 -0.000009221 -0.000111524 -0.000085056 15 1 -0.000004556 -0.000004215 0.000001463 16 1 0.000012285 -0.000000383 -0.000003443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112175 RMS 0.000046548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000139146 RMS 0.000038318 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= -3.41D-06 DEPred=-2.65D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 1.78D-02 DXNew= 4.6190D-01 5.3364D-02 Trust test= 1.29D+00 RLast= 1.78D-02 DXMaxT set to 2.75D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00306 0.00570 0.00765 0.01679 0.01781 Eigenvalues --- 0.03200 0.03202 0.03204 0.03234 0.03629 Eigenvalues --- 0.04020 0.05281 0.05302 0.09930 0.09975 Eigenvalues --- 0.13222 0.13463 0.14986 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16170 0.21700 0.21992 Eigenvalues --- 0.22001 0.26089 0.29211 0.30873 0.34147 Eigenvalues --- 0.35085 0.35103 0.35218 0.36072 0.36340 Eigenvalues --- 0.36532 0.36784 0.36985 0.37067 0.38676 Eigenvalues --- 0.62986 0.68626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.89670083D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05802 0.00920 -0.01600 -0.05122 Iteration 1 RMS(Cart)= 0.00266084 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05960 -0.00001 -0.00005 -0.00004 -0.00009 2.05951 R2 2.86718 0.00006 -0.00012 0.00005 -0.00007 2.86711 R3 2.51551 0.00013 -0.00012 0.00032 0.00020 2.51571 R4 2.07929 -0.00003 0.00000 -0.00008 -0.00008 2.07920 R5 2.07847 -0.00002 0.00004 -0.00006 -0.00002 2.07845 R6 2.91737 0.00014 -0.00006 0.00038 0.00032 2.91769 R7 2.07847 -0.00002 0.00004 -0.00006 -0.00002 2.07845 R8 2.07929 -0.00003 0.00000 -0.00008 -0.00008 2.07920 R9 2.86719 0.00006 -0.00012 0.00005 -0.00007 2.86711 R10 2.05960 -0.00001 -0.00005 -0.00004 -0.00009 2.05951 R11 2.51551 0.00013 -0.00012 0.00031 0.00020 2.51571 R12 2.04903 -0.00001 -0.00007 0.00000 -0.00007 2.04896 R13 2.05106 -0.00001 -0.00007 -0.00004 -0.00011 2.05096 R14 2.04903 -0.00001 -0.00007 0.00000 -0.00007 2.04896 R15 2.05106 -0.00001 -0.00007 -0.00004 -0.00011 2.05096 A1 1.99323 -0.00003 0.00019 -0.00012 0.00007 1.99330 A2 2.07881 -0.00003 -0.00015 0.00004 -0.00012 2.07870 A3 2.21095 0.00006 -0.00004 0.00010 0.00006 2.21101 A4 1.87741 -0.00004 -0.00007 0.00009 0.00001 1.87742 A5 1.90635 -0.00001 0.00010 0.00001 0.00011 1.90646 A6 2.03022 0.00008 0.00021 0.00009 0.00030 2.03052 A7 1.84802 0.00000 -0.00015 -0.00010 -0.00024 1.84778 A8 1.88759 0.00000 -0.00009 0.00015 0.00006 1.88765 A9 1.90552 -0.00004 -0.00004 -0.00024 -0.00029 1.90523 A10 1.90552 -0.00004 -0.00004 -0.00025 -0.00029 1.90523 A11 1.88759 0.00000 -0.00009 0.00015 0.00006 1.88765 A12 2.03022 0.00008 0.00021 0.00009 0.00030 2.03052 A13 1.84802 0.00000 -0.00014 -0.00010 -0.00024 1.84778 A14 1.90635 -0.00001 0.00010 0.00001 0.00011 1.90646 A15 1.87741 -0.00004 -0.00007 0.00008 0.00001 1.87742 A16 1.99323 -0.00003 0.00019 -0.00012 0.00007 1.99330 A17 2.21095 0.00006 -0.00004 0.00010 0.00006 2.21101 A18 2.07881 -0.00003 -0.00015 0.00004 -0.00011 2.07870 A19 2.13128 0.00001 -0.00017 0.00002 -0.00015 2.13113 A20 2.11842 -0.00001 -0.00006 -0.00003 -0.00009 2.11834 A21 2.03327 0.00000 0.00022 0.00001 0.00023 2.03350 A22 2.13128 0.00001 -0.00017 0.00002 -0.00015 2.13113 A23 2.11842 -0.00001 -0.00006 -0.00003 -0.00009 2.11833 A24 2.03327 0.00000 0.00023 0.00001 0.00023 2.03351 D1 -0.95731 0.00002 0.00096 0.00281 0.00378 -0.95353 D2 1.04082 0.00000 0.00081 0.00275 0.00356 1.04437 D3 -3.07635 0.00000 0.00099 0.00249 0.00348 -3.07286 D4 2.16313 0.00003 0.00089 0.00352 0.00441 2.16753 D5 -2.12193 0.00001 0.00074 0.00345 0.00418 -2.11775 D6 0.04409 0.00001 0.00092 0.00320 0.00411 0.04820 D7 -3.11737 0.00001 0.00005 0.00022 0.00027 -3.11710 D8 0.00151 0.00000 -0.00004 0.00011 0.00007 0.00158 D9 0.04631 0.00000 0.00012 -0.00051 -0.00039 0.04592 D10 -3.11799 -0.00001 0.00003 -0.00062 -0.00059 -3.11858 D11 0.84925 0.00000 -0.00011 -0.00167 -0.00178 0.84747 D12 2.85235 -0.00002 -0.00035 -0.00184 -0.00218 2.85017 D13 -1.31720 -0.00002 -0.00036 -0.00155 -0.00192 -1.31911 D14 -1.26438 0.00000 -0.00009 -0.00196 -0.00205 -1.26643 D15 0.73872 -0.00002 -0.00033 -0.00213 -0.00245 0.73627 D16 2.85236 -0.00002 -0.00035 -0.00184 -0.00219 2.85017 D17 3.01570 0.00002 0.00015 -0.00180 -0.00165 3.01405 D18 -1.26438 0.00000 -0.00009 -0.00196 -0.00205 -1.26643 D19 0.84925 0.00000 -0.00011 -0.00168 -0.00178 0.84747 D20 -3.07629 0.00000 0.00097 0.00246 0.00343 -3.07286 D21 0.04416 0.00001 0.00090 0.00315 0.00405 0.04821 D22 1.04088 0.00000 0.00079 0.00271 0.00350 1.04438 D23 -2.12186 0.00001 0.00072 0.00340 0.00412 -2.11774 D24 -0.95725 0.00002 0.00095 0.00278 0.00372 -0.95353 D25 2.16320 0.00003 0.00087 0.00347 0.00434 2.16754 D26 0.04630 0.00000 0.00012 -0.00050 -0.00038 0.04592 D27 -3.11801 -0.00001 0.00003 -0.00061 -0.00058 -3.11859 D28 -3.11737 0.00001 0.00005 0.00022 0.00027 -3.11710 D29 0.00151 0.00000 -0.00004 0.00011 0.00007 0.00158 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.007801 0.001800 NO RMS Displacement 0.002662 0.001200 NO Predicted change in Energy=-4.725244D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631387 -0.042507 -0.348202 2 1 0 2.458917 0.030530 -1.053623 3 6 0 0.573554 1.031977 -0.516740 4 1 0 1.080068 2.007439 -0.466682 5 1 0 0.147855 0.965711 -1.528721 6 6 0 -0.573619 1.032007 0.516632 7 1 0 -0.147918 0.965855 1.528619 8 1 0 -1.080170 2.007445 0.466477 9 6 0 -1.631410 -0.042535 0.348199 10 1 0 -2.458946 0.030541 1.053610 11 6 0 1.642641 -1.011107 0.564993 12 1 0 0.834350 -1.142509 1.275645 13 1 0 2.457759 -1.725515 0.620856 14 6 0 -1.642624 -1.011230 -0.564896 15 1 0 -0.834326 -1.142673 -1.275532 16 1 0 -2.457714 -1.725676 -0.620685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089844 0.000000 3 C 1.517212 2.201303 0.000000 4 H 2.126093 2.480704 1.100268 0.000000 5 H 2.147323 2.537969 1.099871 1.755604 0.000000 6 C 2.600878 3.558782 1.543977 2.157095 2.169882 7 H 2.775820 3.786607 2.169882 2.563996 3.071614 8 H 3.495503 4.329438 2.157094 2.353171 2.563995 9 C 3.336288 4.324491 2.600878 3.495503 2.775820 10 H 4.324492 5.350309 3.558782 4.329439 3.786606 11 C 1.331254 2.090749 2.547015 3.239207 3.244354 12 H 2.117109 3.072577 2.830027 3.608082 3.574959 13 H 2.110564 2.426433 3.528189 4.125012 4.147172 14 C 3.421188 4.259901 3.014708 4.066333 2.836031 15 H 2.854829 3.503013 2.699444 3.773904 2.339673 16 H 4.430355 5.238793 4.099273 5.145461 3.854489 6 7 8 9 10 6 C 0.000000 7 H 1.099871 0.000000 8 H 1.100267 1.755604 0.000000 9 C 1.517212 2.147322 2.126093 0.000000 10 H 2.201303 2.537971 2.480705 1.089844 0.000000 11 C 3.014708 2.836028 4.066332 3.421190 4.259905 12 H 2.699444 2.339668 3.773903 2.854833 3.503019 13 H 4.099273 3.854486 5.145460 4.430358 5.238797 14 C 2.547016 3.244352 3.239210 1.331254 2.090749 15 H 2.830027 3.574956 3.608085 2.117109 3.072576 16 H 3.528189 4.147169 4.125014 2.110563 2.426430 11 12 13 14 15 11 C 0.000000 12 H 1.084264 0.000000 13 H 1.085319 1.845021 0.000000 14 C 3.474136 3.088725 4.327742 0.000000 15 H 3.088723 3.048439 3.843672 1.084263 0.000000 16 H 4.327743 3.843675 5.069842 1.085319 1.845022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.634515 -0.042756 -0.333261 2 1 0 2.468466 0.030300 -1.031078 3 6 0 0.578289 1.031758 -0.511417 4 1 0 1.084343 2.007207 -0.456678 5 1 0 0.161866 0.965550 -1.527253 6 6 0 -0.578290 1.031758 0.511417 7 1 0 -0.161866 0.965547 1.527253 8 1 0 -1.084342 2.007208 0.456679 9 6 0 -1.634516 -0.042755 0.333260 10 1 0 -2.468470 0.030302 1.031074 11 6 0 1.637396 -1.011402 0.579950 12 1 0 0.822634 -1.142824 1.283170 13 1 0 2.451955 -1.725829 0.643232 14 6 0 -1.637395 -1.011404 -0.579949 15 1 0 -0.822631 -1.142827 -1.283167 16 1 0 -2.451954 -1.725831 -0.643229 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1993754 2.6170462 2.1646375 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 222.7687388596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4906462. SCF Done: E(RB3LYP) = -233.332451929 A.U. after 8 cycles Convg = 0.2973D-08 -V/T = 2.0093 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 0.000018600 -0.000014266 0.000025589 2 1 0.000023428 0.000013852 0.000003804 3 6 0.000024714 0.000062058 -0.000059719 4 1 0.000004229 -0.000008347 0.000001006 5 1 -0.000001350 -0.000024087 0.000000514 6 6 -0.000024662 0.000061929 0.000059824 7 1 0.000001370 -0.000024021 -0.000000589 8 1 -0.000004376 -0.000008267 -0.000001010 9 6 -0.000018563 -0.000014588 -0.000025955 10 1 -0.000023380 0.000013936 -0.000003690 11 6 -0.000013232 0.000007426 -0.000008687 12 1 -0.000010088 -0.000012552 0.000028131 13 1 0.000014239 -0.000024116 0.000018055 14 6 0.000013179 0.000007903 0.000009173 15 1 0.000010147 -0.000012668 -0.000028211 16 1 -0.000014254 -0.000024192 -0.000018237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062058 RMS 0.000023408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069214 RMS 0.000017768 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= -9.32D-07 DEPred=-4.73D-07 R= 1.97D+00 Trust test= 1.97D+00 RLast= 1.49D-02 DXMaxT set to 2.75D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00570 0.00796 0.01678 0.01838 Eigenvalues --- 0.03189 0.03202 0.03204 0.03256 0.03627 Eigenvalues --- 0.04061 0.05281 0.05624 0.09933 0.10033 Eigenvalues --- 0.13224 0.13557 0.15874 0.15989 0.15998 Eigenvalues --- 0.16000 0.16000 0.16182 0.21987 0.21992 Eigenvalues --- 0.22001 0.26477 0.29117 0.30873 0.34597 Eigenvalues --- 0.35085 0.35141 0.35218 0.35983 0.36340 Eigenvalues --- 0.36488 0.36784 0.36985 0.37680 0.39235 Eigenvalues --- 0.62986 0.67217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.60288492D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65083 -0.63246 -0.06652 0.02512 0.02302 Iteration 1 RMS(Cart)= 0.00183276 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05951 0.00002 -0.00004 0.00007 0.00003 2.05954 R2 2.86711 0.00005 -0.00002 0.00010 0.00008 2.86720 R3 2.51571 0.00003 0.00020 -0.00013 0.00007 2.51578 R4 2.07920 -0.00001 -0.00005 0.00000 -0.00006 2.07915 R5 2.07845 0.00001 -0.00002 0.00004 0.00002 2.07848 R6 2.91769 0.00007 0.00021 0.00013 0.00034 2.91803 R7 2.07845 0.00000 -0.00002 0.00004 0.00002 2.07848 R8 2.07920 -0.00001 -0.00005 0.00000 -0.00006 2.07915 R9 2.86711 0.00005 -0.00002 0.00010 0.00008 2.86720 R10 2.05951 0.00002 -0.00004 0.00007 0.00003 2.05954 R11 2.51571 0.00003 0.00020 -0.00013 0.00007 2.51578 R12 2.04896 0.00002 -0.00001 0.00006 0.00005 2.04901 R13 2.05096 0.00003 -0.00004 0.00009 0.00005 2.05101 R14 2.04896 0.00002 -0.00001 0.00006 0.00005 2.04901 R15 2.05096 0.00003 -0.00004 0.00009 0.00005 2.05101 A1 1.99330 -0.00002 -0.00004 -0.00001 -0.00006 1.99324 A2 2.07870 -0.00001 0.00001 -0.00005 -0.00004 2.07866 A3 2.21101 0.00003 0.00003 0.00006 0.00010 2.21111 A4 1.87742 -0.00001 0.00004 -0.00002 0.00002 1.87744 A5 1.90646 0.00000 0.00006 -0.00014 -0.00008 1.90638 A6 2.03052 0.00001 0.00008 -0.00009 -0.00001 2.03051 A7 1.84778 0.00001 -0.00007 0.00018 0.00011 1.84789 A8 1.88765 0.00000 0.00006 0.00004 0.00010 1.88775 A9 1.90523 -0.00001 -0.00018 0.00005 -0.00013 1.90511 A10 1.90523 -0.00001 -0.00018 0.00005 -0.00013 1.90511 A11 1.88765 0.00000 0.00006 0.00004 0.00010 1.88775 A12 2.03052 0.00001 0.00008 -0.00009 -0.00001 2.03051 A13 1.84778 0.00001 -0.00007 0.00018 0.00011 1.84789 A14 1.90646 0.00000 0.00006 -0.00014 -0.00008 1.90638 A15 1.87742 -0.00001 0.00004 -0.00002 0.00002 1.87744 A16 1.99330 -0.00002 -0.00004 -0.00001 -0.00006 1.99324 A17 2.21101 0.00003 0.00003 0.00006 0.00010 2.21111 A18 2.07870 -0.00001 0.00002 -0.00005 -0.00004 2.07866 A19 2.13113 0.00002 -0.00004 0.00009 0.00005 2.13118 A20 2.11834 0.00000 -0.00003 -0.00001 -0.00004 2.11829 A21 2.03350 -0.00002 0.00007 -0.00008 0.00000 2.03350 A22 2.13113 0.00002 -0.00004 0.00009 0.00005 2.13118 A23 2.11833 0.00000 -0.00003 -0.00001 -0.00004 2.11829 A24 2.03351 -0.00002 0.00007 -0.00008 0.00000 2.03350 D1 -0.95353 0.00001 0.00206 0.00091 0.00298 -0.95056 D2 1.04437 0.00001 0.00203 0.00104 0.00307 1.04745 D3 -3.07286 0.00000 0.00190 0.00093 0.00283 -3.07003 D4 2.16753 0.00000 0.00243 0.00076 0.00319 2.17072 D5 -2.11775 0.00000 0.00240 0.00089 0.00329 -2.11446 D6 0.04820 0.00000 0.00227 0.00078 0.00304 0.05124 D7 -3.11710 -0.00001 0.00008 -0.00028 -0.00020 -3.11730 D8 0.00158 0.00000 0.00004 -0.00005 -0.00001 0.00157 D9 0.04592 0.00000 -0.00031 -0.00012 -0.00042 0.04550 D10 -3.11858 0.00000 -0.00034 0.00011 -0.00023 -3.11882 D11 0.84747 -0.00001 -0.00193 -0.00066 -0.00259 0.84488 D12 2.85017 0.00000 -0.00208 -0.00039 -0.00247 2.84770 D13 -1.31911 -0.00001 -0.00192 -0.00045 -0.00237 -1.32148 D14 -1.26643 -0.00001 -0.00208 -0.00060 -0.00269 -1.26912 D15 0.73627 0.00000 -0.00223 -0.00034 -0.00257 0.73370 D16 2.85017 0.00000 -0.00208 -0.00039 -0.00247 2.84770 D17 3.01405 -0.00001 -0.00194 -0.00087 -0.00280 3.01125 D18 -1.26643 -0.00001 -0.00208 -0.00060 -0.00268 -1.26912 D19 0.84747 -0.00001 -0.00193 -0.00066 -0.00259 0.84488 D20 -3.07286 0.00000 0.00187 0.00094 0.00281 -3.07005 D21 0.04821 0.00000 0.00223 0.00078 0.00301 0.05122 D22 1.04438 0.00001 0.00200 0.00105 0.00305 1.04742 D23 -2.11774 0.00000 0.00236 0.00089 0.00325 -2.11449 D24 -0.95353 0.00001 0.00203 0.00092 0.00295 -0.95058 D25 2.16754 0.00000 0.00239 0.00076 0.00316 2.17069 D26 0.04592 0.00000 -0.00030 -0.00012 -0.00042 0.04550 D27 -3.11859 0.00000 -0.00034 0.00011 -0.00023 -3.11881 D28 -3.11710 -0.00001 0.00008 -0.00028 -0.00020 -3.11730 D29 0.00158 0.00000 0.00004 -0.00005 -0.00001 0.00157 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004836 0.001800 NO RMS Displacement 0.001834 0.001200 NO Predicted change in Energy=-1.781516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632219 -0.041678 -0.347828 2 1 0 2.460841 0.033089 -1.051810 3 6 0 0.573453 1.031850 -0.516989 4 1 0 1.079200 2.007736 -0.468115 5 1 0 0.147354 0.964120 -1.528717 6 6 0 -0.573517 1.031881 0.516877 7 1 0 -0.147415 0.964281 1.528612 8 1 0 -1.079308 2.007740 0.467896 9 6 0 -1.632236 -0.041711 0.347834 10 1 0 -2.460850 0.033084 1.051823 11 6 0 1.643007 -1.011463 0.564172 12 1 0 0.833798 -1.144546 1.273505 13 1 0 2.458811 -1.725099 0.620396 14 6 0 -1.642994 -1.011581 -0.564076 15 1 0 -0.833790 -1.144693 -1.273409 16 1 0 -2.458768 -1.725258 -0.620222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089860 0.000000 3 C 1.517255 2.201315 0.000000 4 H 2.126123 2.479690 1.100238 0.000000 5 H 2.147313 2.538992 1.099882 1.755662 0.000000 6 C 2.601061 3.558889 1.544156 2.157308 2.169954 7 H 2.774901 3.785326 2.169954 2.565210 3.071506 8 H 3.495411 4.329134 2.157308 2.352716 2.565210 9 C 3.337756 4.326417 2.601061 3.495411 2.774902 10 H 4.326411 5.352412 3.558890 4.329136 3.785332 11 C 1.331294 2.090775 2.547151 3.240225 3.243468 12 H 2.117195 3.072651 2.830255 3.609757 3.573531 13 H 2.110597 2.426418 3.528312 4.125802 4.146495 14 C 3.422645 4.262708 3.015040 4.066427 2.835361 15 H 2.855616 3.505834 2.699971 3.774366 2.339855 16 H 4.432247 5.242195 4.099593 5.145445 3.853569 6 7 8 9 10 6 C 0.000000 7 H 1.099882 0.000000 8 H 1.100238 1.755662 0.000000 9 C 1.517255 2.147313 2.126122 0.000000 10 H 2.201316 2.538984 2.479697 1.089860 0.000000 11 C 3.015040 2.835369 4.066430 3.422636 4.262689 12 H 2.699973 2.339873 3.774372 2.855597 3.505804 13 H 4.099594 3.853574 5.145447 4.432240 5.242175 14 C 2.547151 3.243475 3.240217 1.331294 2.090775 15 H 2.830255 3.573542 3.609744 2.117195 3.072651 16 H 3.528312 4.146500 4.125795 2.110596 2.426418 11 12 13 14 15 11 C 0.000000 12 H 1.084289 0.000000 13 H 1.085345 1.845064 0.000000 14 C 3.474298 3.086889 4.328613 0.000000 15 H 3.086904 3.044276 3.842472 1.084289 0.000000 16 H 4.328608 3.842450 5.071659 1.085345 1.845064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635396 -0.042003 0.332626 2 1 0 -2.470533 0.032784 1.028864 3 6 0 -0.578271 1.031556 0.511574 4 1 0 -1.083562 2.007429 0.457945 5 1 0 -0.161603 0.963888 1.527226 6 6 0 0.578269 1.031556 -0.511575 7 1 0 0.161600 0.963893 -1.527228 8 1 0 1.083562 2.007428 -0.457942 9 6 0 1.635391 -0.042005 -0.332632 10 1 0 2.470518 0.032770 -1.028884 11 6 0 -1.637677 -1.011836 -0.579383 12 1 0 -0.821901 -1.144940 -1.281149 13 1 0 -2.452909 -1.725492 -0.643158 14 6 0 1.637684 -1.011826 0.579390 15 1 0 0.821917 -1.144918 1.281170 16 1 0 2.452914 -1.725484 0.643162 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2008247 2.6160260 2.1634611 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 222.7523110639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4906462. SCF Done: E(RB3LYP) = -233.332452214 A.U. after 12 cycles Convg = 0.7232D-08 -V/T = 2.0093 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 0.000008158 -0.000030266 0.000037548 2 1 0.000010560 0.000003936 0.000003214 3 6 -0.000012992 0.000030420 -0.000018187 4 1 0.000004920 -0.000005099 0.000009044 5 1 0.000004651 -0.000007818 0.000002167 6 6 0.000012928 0.000030404 0.000018090 7 1 -0.000004598 -0.000007814 -0.000002100 8 1 -0.000004845 -0.000005140 -0.000008935 9 6 -0.000008205 -0.000030332 -0.000037705 10 1 -0.000010606 0.000003993 -0.000003267 11 6 -0.000008363 0.000031293 -0.000017408 12 1 -0.000008104 -0.000009517 0.000013231 13 1 0.000000650 -0.000012891 0.000017084 14 6 0.000008375 0.000031329 0.000017613 15 1 0.000008094 -0.000009545 -0.000013281 16 1 -0.000000622 -0.000012953 -0.000017108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037705 RMS 0.000016237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019162 RMS 0.000007050 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.84D-07 DEPred=-1.78D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.31D-02 DXMaxT set to 2.75D-01 ITU= 0 0 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00570 0.00783 0.01678 0.01843 Eigenvalues --- 0.03176 0.03202 0.03204 0.03272 0.03627 Eigenvalues --- 0.04065 0.05281 0.05515 0.09933 0.10036 Eigenvalues --- 0.13223 0.13568 0.15305 0.15998 0.16000 Eigenvalues --- 0.16000 0.16019 0.16205 0.21790 0.21992 Eigenvalues --- 0.22001 0.26327 0.29590 0.30873 0.34765 Eigenvalues --- 0.35085 0.35143 0.35218 0.35406 0.36340 Eigenvalues --- 0.36436 0.36784 0.36985 0.37118 0.37994 Eigenvalues --- 0.62986 0.69770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.20645140D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.31605 -0.48088 0.15235 0.02229 -0.00981 Iteration 1 RMS(Cart)= 0.00031695 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05954 0.00001 0.00002 0.00001 0.00003 2.05957 R2 2.86720 0.00002 0.00004 0.00004 0.00008 2.86728 R3 2.51578 -0.00001 -0.00002 -0.00001 -0.00003 2.51575 R4 2.07915 0.00000 -0.00001 -0.00002 -0.00002 2.07913 R5 2.07848 0.00000 0.00000 -0.00001 0.00000 2.07847 R6 2.91803 0.00000 0.00006 -0.00005 0.00001 2.91804 R7 2.07848 0.00000 0.00000 -0.00001 0.00000 2.07847 R8 2.07915 0.00000 -0.00001 -0.00002 -0.00002 2.07913 R9 2.86720 0.00002 0.00004 0.00004 0.00008 2.86728 R10 2.05954 0.00001 0.00002 0.00001 0.00003 2.05957 R11 2.51578 -0.00001 -0.00002 -0.00001 -0.00003 2.51575 R12 2.04901 0.00001 0.00002 0.00000 0.00002 2.04903 R13 2.05101 0.00001 0.00003 0.00000 0.00003 2.05104 R14 2.04901 0.00001 0.00002 0.00000 0.00002 2.04903 R15 2.05101 0.00001 0.00003 0.00000 0.00003 2.05104 A1 1.99324 -0.00001 -0.00003 -0.00002 -0.00004 1.99320 A2 2.07866 0.00000 0.00000 0.00002 0.00002 2.07868 A3 2.21111 0.00000 0.00002 0.00000 0.00002 2.21113 A4 1.87744 0.00000 0.00001 -0.00002 0.00000 1.87744 A5 1.90638 0.00000 -0.00006 0.00004 -0.00002 1.90636 A6 2.03051 -0.00002 -0.00005 -0.00005 -0.00010 2.03041 A7 1.84789 0.00000 0.00007 0.00005 0.00012 1.84800 A8 1.88775 0.00001 0.00003 0.00002 0.00005 1.88780 A9 1.90511 0.00000 0.00001 -0.00003 -0.00002 1.90508 A10 1.90511 0.00000 0.00001 -0.00003 -0.00002 1.90508 A11 1.88775 0.00001 0.00003 0.00002 0.00005 1.88780 A12 2.03051 -0.00002 -0.00005 -0.00005 -0.00010 2.03041 A13 1.84789 0.00000 0.00007 0.00005 0.00011 1.84800 A14 1.90638 0.00000 -0.00006 0.00004 -0.00002 1.90636 A15 1.87744 0.00000 0.00001 -0.00002 0.00000 1.87744 A16 1.99324 -0.00001 -0.00003 -0.00002 -0.00004 1.99320 A17 2.21111 0.00000 0.00002 0.00000 0.00002 2.21113 A18 2.07866 0.00000 0.00000 0.00002 0.00002 2.07868 A19 2.13118 0.00001 0.00004 0.00002 0.00006 2.13125 A20 2.11829 0.00000 0.00000 0.00003 0.00003 2.11832 A21 2.03350 -0.00001 -0.00004 -0.00005 -0.00009 2.03341 A22 2.13118 0.00001 0.00004 0.00002 0.00006 2.13125 A23 2.11829 0.00000 0.00000 0.00003 0.00003 2.11832 A24 2.03350 -0.00001 -0.00004 -0.00005 -0.00009 2.03341 D1 -0.95056 0.00000 0.00035 -0.00007 0.00028 -0.95028 D2 1.04745 0.00000 0.00041 -0.00001 0.00040 1.04785 D3 -3.07003 0.00000 0.00034 -0.00006 0.00028 -3.06975 D4 2.17072 0.00000 0.00035 0.00008 0.00044 2.17116 D5 -2.11446 0.00001 0.00041 0.00015 0.00056 -2.11390 D6 0.05124 0.00000 0.00034 0.00010 0.00044 0.05168 D7 -3.11730 0.00000 -0.00008 0.00016 0.00009 -3.11722 D8 0.00157 0.00000 0.00000 -0.00002 -0.00002 0.00155 D9 0.04550 0.00000 -0.00008 0.00000 -0.00007 0.04542 D10 -3.11882 0.00000 0.00000 -0.00018 -0.00018 -3.11900 D11 0.84488 0.00000 -0.00009 -0.00011 -0.00019 0.84469 D12 2.84770 0.00001 0.00002 -0.00006 -0.00004 2.84766 D13 -1.32148 0.00000 0.00002 -0.00010 -0.00007 -1.32155 D14 -1.26912 0.00000 -0.00009 -0.00007 -0.00016 -1.26928 D15 0.73370 0.00001 0.00001 -0.00002 -0.00001 0.73369 D16 2.84770 0.00001 0.00002 -0.00006 -0.00004 2.84766 D17 3.01125 -0.00001 -0.00019 -0.00012 -0.00031 3.01093 D18 -1.26912 0.00000 -0.00009 -0.00007 -0.00016 -1.26928 D19 0.84488 0.00000 -0.00009 -0.00011 -0.00019 0.84469 D20 -3.07005 0.00000 0.00034 -0.00005 0.00029 -3.06976 D21 0.05122 0.00000 0.00034 0.00011 0.00045 0.05167 D22 1.04742 0.00000 0.00041 0.00000 0.00041 1.04784 D23 -2.11449 0.00001 0.00041 0.00016 0.00057 -2.11392 D24 -0.95058 0.00000 0.00035 -0.00006 0.00029 -0.95029 D25 2.17069 0.00000 0.00036 0.00009 0.00045 2.17114 D26 0.04550 0.00000 -0.00008 0.00000 -0.00008 0.04542 D27 -3.11881 0.00000 0.00000 -0.00018 -0.00018 -3.11900 D28 -3.11730 0.00000 -0.00008 0.00016 0.00009 -3.11722 D29 0.00157 0.00000 0.00000 -0.00002 -0.00002 0.00155 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.072790D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5173 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3313 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1002 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0999 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5442 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0999 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1002 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5173 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3313 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0843 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0853 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0843 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2045 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.0984 -DE/DX = 0.0 ! ! A3 A(3,1,11) 126.6871 -DE/DX = 0.0 ! ! A4 A(1,3,4) 107.5693 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.2276 -DE/DX = 0.0 ! ! A6 A(1,3,6) 116.3397 -DE/DX = 0.0 ! ! A7 A(4,3,5) 105.8761 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.1602 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.1545 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.1545 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.1602 -DE/DX = 0.0 ! ! A12 A(3,6,9) 116.3397 -DE/DX = 0.0 ! ! A13 A(7,6,8) 105.8762 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.2277 -DE/DX = 0.0 ! ! A15 A(8,6,9) 107.5692 -DE/DX = 0.0 ! ! A16 A(6,9,10) 114.2045 -DE/DX = 0.0 ! ! A17 A(6,9,14) 126.6871 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.0985 -DE/DX = 0.0 ! ! A19 A(1,11,12) 122.1078 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.3692 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.5111 -DE/DX = 0.0 ! ! A22 A(9,14,15) 122.1078 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.3692 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5111 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -54.4628 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 60.0142 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -175.8998 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) 124.3731 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) -121.1499 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) 2.9361 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -178.6084 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 0.0898 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 2.6068 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -178.695 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 48.4083 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 163.1613 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -75.7153 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -72.7152 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 42.0378 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 163.1612 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 172.5318 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -72.7151 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 48.4083 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -175.901 -DE/DX = 0.0 ! ! D21 D(3,6,9,14) 2.9347 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 60.013 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) -121.1513 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -54.4641 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) 124.3716 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) 2.607 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) -178.6949 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -178.6084 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.0898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632219 -0.041678 -0.347828 2 1 0 2.460841 0.033089 -1.051810 3 6 0 0.573453 1.031850 -0.516989 4 1 0 1.079200 2.007736 -0.468115 5 1 0 0.147354 0.964120 -1.528717 6 6 0 -0.573517 1.031881 0.516877 7 1 0 -0.147415 0.964281 1.528612 8 1 0 -1.079308 2.007740 0.467896 9 6 0 -1.632236 -0.041711 0.347834 10 1 0 -2.460850 0.033084 1.051823 11 6 0 1.643007 -1.011463 0.564172 12 1 0 0.833798 -1.144546 1.273505 13 1 0 2.458811 -1.725099 0.620396 14 6 0 -1.642994 -1.011581 -0.564076 15 1 0 -0.833790 -1.144693 -1.273409 16 1 0 -2.458768 -1.725258 -0.620222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089860 0.000000 3 C 1.517255 2.201315 0.000000 4 H 2.126123 2.479690 1.100238 0.000000 5 H 2.147313 2.538992 1.099882 1.755662 0.000000 6 C 2.601061 3.558889 1.544156 2.157308 2.169954 7 H 2.774901 3.785326 2.169954 2.565210 3.071506 8 H 3.495411 4.329134 2.157308 2.352716 2.565210 9 C 3.337756 4.326417 2.601061 3.495411 2.774902 10 H 4.326411 5.352412 3.558890 4.329136 3.785332 11 C 1.331294 2.090775 2.547151 3.240225 3.243468 12 H 2.117195 3.072651 2.830255 3.609757 3.573531 13 H 2.110597 2.426418 3.528312 4.125802 4.146495 14 C 3.422645 4.262708 3.015040 4.066427 2.835361 15 H 2.855616 3.505834 2.699971 3.774366 2.339855 16 H 4.432247 5.242195 4.099593 5.145445 3.853569 6 7 8 9 10 6 C 0.000000 7 H 1.099882 0.000000 8 H 1.100238 1.755662 0.000000 9 C 1.517255 2.147313 2.126122 0.000000 10 H 2.201316 2.538984 2.479697 1.089860 0.000000 11 C 3.015040 2.835369 4.066430 3.422636 4.262689 12 H 2.699973 2.339873 3.774372 2.855597 3.505804 13 H 4.099594 3.853574 5.145447 4.432240 5.242175 14 C 2.547151 3.243475 3.240217 1.331294 2.090775 15 H 2.830255 3.573542 3.609744 2.117195 3.072651 16 H 3.528312 4.146500 4.125795 2.110596 2.426418 11 12 13 14 15 11 C 0.000000 12 H 1.084289 0.000000 13 H 1.085345 1.845064 0.000000 14 C 3.474298 3.086889 4.328613 0.000000 15 H 3.086904 3.044276 3.842472 1.084289 0.000000 16 H 4.328608 3.842450 5.071659 1.085345 1.845064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635396 -0.042003 0.332626 2 1 0 -2.470533 0.032784 1.028864 3 6 0 -0.578271 1.031556 0.511574 4 1 0 -1.083562 2.007429 0.457945 5 1 0 -0.161603 0.963888 1.527226 6 6 0 0.578269 1.031556 -0.511575 7 1 0 0.161600 0.963893 -1.527228 8 1 0 1.083562 2.007428 -0.457942 9 6 0 1.635391 -0.042005 -0.332632 10 1 0 2.470518 0.032770 -1.028884 11 6 0 -1.637677 -1.011836 -0.579383 12 1 0 -0.821901 -1.144940 -1.281149 13 1 0 -2.452909 -1.725492 -0.643158 14 6 0 1.637684 -1.011826 0.579390 15 1 0 0.821917 -1.144918 1.281170 16 1 0 2.452914 -1.725484 0.643162 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2008247 2.6160260 2.1634611 ********************************************************************** 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 -- -10.12374 -10.12316 -10.12151 -10.12149 -10.10608 Alpha occ. eigenvalues -- -10.10608 -0.81185 -0.76288 -0.71088 -0.64779 Alpha occ. eigenvalues -- -0.55712 -0.52054 -0.48107 -0.47221 -0.43098 Alpha occ. eigenvalues -- -0.42378 -0.39015 -0.38091 -0.35414 -0.33707 Alpha occ. eigenvalues -- -0.32455 -0.26033 -0.24223 Alpha virt. eigenvalues -- 0.03128 0.03603 0.11688 0.14258 0.15741 Alpha virt. eigenvalues -- 0.16480 0.18068 0.19584 0.20306 0.21816 Alpha virt. eigenvalues -- 0.22288 0.22422 0.23480 0.33172 0.33811 Alpha virt. eigenvalues -- 0.40298 0.45058 0.63614 0.68522 0.69984 Alpha virt. eigenvalues -- 0.70941 0.73653 0.76936 0.79799 0.80212 Alpha virt. eigenvalues -- 0.81480 0.82615 0.83339 0.84816 0.87530 Alpha virt. eigenvalues -- 0.90421 0.93409 1.02934 1.03274 1.06604 Alpha virt. eigenvalues -- 1.06989 1.09335 1.11502 1.12410 1.13472 Alpha virt. eigenvalues -- 1.14856 1.21499 1.26035 1.38343 1.39386 Alpha virt. eigenvalues -- 1.43582 1.51698 1.71966 1.77333 1.98806 Alpha virt. eigenvalues -- 2.36850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131977 0.385601 0.301759 -0.045107 -0.045281 -0.062083 2 H 0.385601 0.531752 -0.048208 -0.001096 -0.000288 0.002990 3 C 0.301759 -0.048208 5.383104 0.365666 0.360528 0.278499 4 H -0.045107 -0.001096 0.365666 0.545925 -0.031159 -0.037899 5 H -0.045281 -0.000288 0.360528 -0.031159 0.547639 -0.041492 6 C -0.062083 0.002990 0.278499 -0.037899 -0.041492 5.383104 7 H -0.004231 0.000055 -0.041492 -0.001179 0.004103 0.360529 8 H 0.003583 -0.000051 -0.037899 -0.003825 -0.001179 0.365666 9 C 0.001713 -0.000065 -0.062083 0.003583 -0.004232 0.301759 10 H -0.000065 0.000001 0.002990 -0.000051 0.000055 -0.048208 11 C 0.574529 -0.048345 -0.068252 0.001429 0.001007 -0.006759 12 H -0.046335 0.003459 -0.007908 0.000052 0.000079 0.001846 13 H -0.044616 -0.005381 0.003716 -0.000078 -0.000072 0.000001 14 C -0.001379 0.000005 -0.006759 0.000054 0.004087 -0.068252 15 H 0.002173 0.000043 0.001846 0.000063 0.001133 -0.007908 16 H 0.000018 0.000000 0.000001 0.000000 -0.000066 0.003716 7 8 9 10 11 12 1 C -0.004231 0.003583 0.001713 -0.000065 0.574529 -0.046335 2 H 0.000055 -0.000051 -0.000065 0.000001 -0.048345 0.003459 3 C -0.041492 -0.037899 -0.062083 0.002990 -0.068252 -0.007908 4 H -0.001179 -0.003825 0.003583 -0.000051 0.001429 0.000052 5 H 0.004103 -0.001179 -0.004232 0.000055 0.001007 0.000079 6 C 0.360529 0.365666 0.301759 -0.048208 -0.006759 0.001846 7 H 0.547638 -0.031159 -0.045281 -0.000288 0.004087 0.001133 8 H -0.031159 0.545925 -0.045108 -0.001096 0.000054 0.000063 9 C -0.045281 -0.045108 5.131978 0.385601 -0.001379 0.002173 10 H -0.000288 -0.001096 0.385601 0.531752 0.000005 0.000043 11 C 0.004087 0.000054 -0.001379 0.000005 5.167459 0.379901 12 H 0.001133 0.000063 0.002173 0.000043 0.379901 0.502732 13 H -0.000066 0.000000 0.000018 0.000000 0.378484 -0.030061 14 C 0.001007 0.001429 0.574529 -0.048345 -0.002838 0.001840 15 H 0.000079 0.000052 -0.046335 0.003459 0.001840 0.000002 16 H -0.000072 -0.000078 -0.044616 -0.005381 0.000039 0.000022 13 14 15 16 1 C -0.044616 -0.001379 0.002173 0.000018 2 H -0.005381 0.000005 0.000043 0.000000 3 C 0.003716 -0.006759 0.001846 0.000001 4 H -0.000078 0.000054 0.000063 0.000000 5 H -0.000072 0.004087 0.001133 -0.000066 6 C 0.000001 -0.068252 -0.007908 0.003716 7 H -0.000066 0.001007 0.000079 -0.000072 8 H 0.000000 0.001429 0.000052 -0.000078 9 C 0.000018 0.574529 -0.046335 -0.044616 10 H 0.000000 -0.048345 0.003459 -0.005381 11 C 0.378484 -0.002838 0.001840 0.000039 12 H -0.030061 0.001840 0.000002 0.000022 13 H 0.518221 0.000039 0.000022 0.000000 14 C 0.000039 5.167459 0.379901 0.378484 15 H 0.000022 0.379901 0.502732 -0.030062 16 H 0.000000 0.378484 -0.030062 0.518221 Mulliken atomic charges: 1 1 C -0.152255 2 H 0.179528 3 C -0.425508 4 H 0.203623 5 H 0.205137 6 C -0.425507 7 H 0.205137 8 H 0.203624 9 C -0.152255 10 H 0.179528 11 C -0.381261 12 H 0.190960 13 H 0.179775 14 C -0.381261 15 H 0.190960 16 H 0.179775 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027273 3 C -0.016747 6 C -0.016747 9 C 0.027273 11 C -0.010525 14 C -0.010526 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.6426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4961 Z= 0.0000 Tot= 0.4961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9638 YY= -37.6285 ZZ= -38.0295 XY= 0.0000 XZ= -2.0471 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0899 YY= 0.2455 ZZ= -0.1556 XY= 0.0000 XZ= -2.0471 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 2.4612 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.4869 XXZ= 0.0000 XZZ= 0.0001 YZZ= -0.2653 YYZ= 0.0000 XYZ= -3.1402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -502.9777 YYYY= -244.8764 ZZZZ= -130.0536 XXXY= -0.0002 XXXZ= -17.7239 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -4.6749 ZZZY= -0.0001 XXYY= -116.3374 XXZZ= -109.5039 YYZZ= -63.5141 XXYZ= 0.0000 YYXZ= 3.9389 ZZXY= -0.0001 N-N= 2.227523110639D+02 E-N=-9.846975567524D+02 KE= 2.311730096195D+02 1|1|UNPC-CHWS-LAP10|FOpt|RB3LYP|3-21G*|C6H10|CG507|14-Feb-2011|0||# op t b3lyp/3-21g* geom=connectivity||cis 1 opt 2||0,1|C,1.6322193315,-0.0 416781622,-0.3478280747|H,2.4608407772,0.0330889222,-1.0518103583|C,0. 5734530813,1.031849822,-0.5169887213|H,1.0792002679,2.0077362617,-0.46 81151067|H,0.1473541699,0.9641200119,-1.5287167171|C,-0.5735168284,1.0 31881198,0.5168770956|H,-0.1474146327,0.9642807191,1.5286120859|H,-1.0 793075552,2.0077399479,0.4678958878|C,-1.6322362409,-0.041711417,0.347 8343372|H,-2.4608501138,0.0330837129,1.0518225256|C,1.6430067448,-1.01 14627772,0.5641718518|H,0.8337980856,-1.144545569,1.2735048999|H,2.458 811373,-1.7250987367,0.6203964765|C,-1.6429942925,-1.0115808389,-0.564 0758199|H,-0.8337902809,-1.1446931334,-1.273408575|H,-2.4587680067,-1. 7252582512,-0.6202218675||Version=IA32W-G09RevB.01|State=1-A|HF=-233.3 324522|RMSD=7.232e-009|RMSF=1.624e-005|Dipole=-0.0000056,0.195182,-0.0 000102|Quadrupole=-0.095138,0.1824953,-0.0873572,-0.0000648,-1.5221496 ,-0.0000565|PG=C01 [X(C6H10)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 8 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 14 15:03:07 2011.