Entering Link 1 = C:\G09W\l1.exe PID= 5092. 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 05-Feb-2014 ****************************************** %chk=F:\CompPHYS\Aditional part1\JG_Cope_OPT_HF3-21G_Gauche1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52984 -0.60375 -1.84398 C 1.43226 -0.67817 -0.59831 H 0.60648 0.22927 -2.51114 C 1.06239 -1.92268 0.22993 H 2.45591 -0.74373 -0.90287 H 1.29263 0.20039 -0.00372 C 1.23168 -3.18468 -0.63627 H 1.70468 -1.98701 1.08329 H 0.04547 -1.84621 0.55387 H 1.14956 -4.15416 -0.19102 C -0.36137 -1.59331 -2.09517 H -0.98838 -1.5416 -2.96066 H -0.438 -2.42632 -1.428 C 1.48467 -3.06734 -1.96247 H 1.56679 -2.09785 -2.40773 H 1.60229 -3.94418 -2.56431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 176.55 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -63.45 estimate D2E/DX2 ! ! D3 D(3,1,2,6) 56.55 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -3.45 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 116.55 estimate D2E/DX2 ! ! D6 D(11,1,2,6) -123.45 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) 58.68 estimate D2E/DX2 ! ! D12 D(1,2,4,8) 178.68 estimate D2E/DX2 ! ! D13 D(1,2,4,9) -61.32 estimate D2E/DX2 ! ! D14 D(5,2,4,7) -61.32 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 58.68 estimate D2E/DX2 ! ! D16 D(5,2,4,9) 178.68 estimate D2E/DX2 ! ! D17 D(6,2,4,7) 178.68 estimate D2E/DX2 ! ! D18 D(6,2,4,8) -61.32 estimate D2E/DX2 ! ! D19 D(6,2,4,9) 58.68 estimate D2E/DX2 ! ! D20 D(2,4,7,10) 171.62 estimate D2E/DX2 ! ! D21 D(2,4,7,14) -8.38 estimate D2E/DX2 ! ! D22 D(8,4,7,10) 51.62 estimate D2E/DX2 ! ! D23 D(8,4,7,14) -128.38 estimate D2E/DX2 ! ! D24 D(9,4,7,10) -68.38 estimate D2E/DX2 ! ! D25 D(9,4,7,14) 111.62 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529837 -0.603747 -1.843975 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 0.606476 0.229267 -2.511144 4 6 0 1.062387 -1.922679 0.229928 5 1 0 2.455908 -0.743734 -0.902866 6 1 0 1.292626 0.200392 -0.003718 7 6 0 1.231679 -3.184675 -0.636275 8 1 0 1.704681 -1.987006 1.083286 9 1 0 0.045474 -1.846207 0.553874 10 1 0 1.149557 -4.154160 -0.191017 11 6 0 -0.361366 -1.593306 -2.095166 12 1 0 -0.988379 -1.541599 -2.960661 13 1 0 -0.438005 -2.426321 -1.427998 14 6 0 1.484668 -3.067337 -1.962471 15 1 0 1.566789 -2.097852 -2.407729 16 1 0 1.602294 -3.944179 -2.564313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 3.514570 0.000000 5 H 2.148263 1.070000 2.636985 2.148263 0.000000 6 H 2.148263 1.070000 2.599773 2.148263 1.747303 7 C 2.934674 2.514809 3.944745 1.540000 2.743720 8 H 3.444201 2.148263 4.363238 1.070000 2.460663 9 H 2.743720 2.148263 3.743882 1.070000 3.024521 10 H 3.965067 3.511175 4.989225 2.272510 3.720791 11 C 1.355200 2.509019 2.105120 2.746201 3.174962 12 H 2.105120 3.490808 2.425200 3.811917 4.090748 13 H 2.105120 2.691159 3.052261 2.292061 3.388450 14 C 2.644810 2.751696 3.455411 2.509019 2.732252 15 H 1.904058 2.303825 2.519600 2.691159 2.211059 16 H 3.581555 3.815878 4.290936 3.490808 3.705659 6 7 8 9 10 6 H 0.000000 7 C 3.444201 0.000000 8 H 2.477110 2.148263 0.000000 9 H 2.460663 2.148263 1.747303 0.000000 10 H 4.360926 1.070000 2.574601 2.664678 0.000000 11 C 3.213595 2.683022 3.811313 2.692005 3.530813 12 H 4.120804 3.609865 4.878982 3.676084 4.366597 13 H 3.453010 1.997441 3.330262 2.120872 2.652527 14 C 3.814662 1.355200 3.239160 3.145541 2.105120 15 H 3.337119 2.105120 3.495495 3.338984 3.052261 16 H 4.881599 2.105120 4.140771 4.067956 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.366055 3.072494 2.096004 0.000000 15 H 2.017435 2.672832 2.255430 1.070000 0.000000 16 H 3.098816 3.555427 2.785305 1.070000 1.853294 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 -1.452929 -0.083740 -0.171114 2 6 0 -0.604627 1.172836 -0.441297 3 1 0 -2.397433 -0.206618 -0.658673 4 6 0 0.654899 1.142073 0.444281 5 1 0 -0.315935 1.193568 -1.471408 6 1 0 -1.179039 2.046556 -0.214216 7 6 0 1.464705 -0.132208 0.140931 8 1 0 1.255704 2.003570 0.239940 9 1 0 0.366560 1.144577 1.474696 10 1 0 2.439588 -0.259734 0.563117 11 6 0 -1.003182 -1.033897 0.684161 12 1 0 -1.592587 -1.906972 0.871887 13 1 0 -0.058678 -0.911019 1.171720 14 6 0 0.942606 -1.092058 -0.660735 15 1 0 -0.032277 -0.964532 -1.082920 16 1 0 1.505264 -1.977434 -0.871505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7882201 3.9269902 2.7563005 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.8497997870 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.607914691 A.U. after 13 cycles Convg = 0.2154D-08 -V/T = 2.0004 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16404 -11.16386 -11.16317 -11.16300 -11.15068 Alpha occ. eigenvalues -- -11.14667 -1.11848 -1.01312 -0.98027 -0.87461 Alpha occ. eigenvalues -- -0.76330 -0.72640 -0.67804 -0.64971 -0.58495 Alpha occ. eigenvalues -- -0.58308 -0.54117 -0.53835 -0.49998 -0.47626 Alpha occ. eigenvalues -- -0.46071 -0.36792 -0.29618 Alpha virt. eigenvalues -- 0.15023 0.21556 0.28296 0.31580 0.31749 Alpha virt. eigenvalues -- 0.33322 0.35656 0.35890 0.37803 0.38576 Alpha virt. eigenvalues -- 0.39611 0.40190 0.41455 0.50414 0.51253 Alpha virt. eigenvalues -- 0.57461 0.62049 0.88088 0.94508 0.95596 Alpha virt. eigenvalues -- 0.96143 1.02043 1.03740 1.03896 1.04350 Alpha virt. eigenvalues -- 1.08271 1.08968 1.12519 1.13623 1.17112 Alpha virt. eigenvalues -- 1.22963 1.26978 1.31061 1.34948 1.35369 Alpha virt. eigenvalues -- 1.36709 1.38586 1.41419 1.43259 1.43639 Alpha virt. eigenvalues -- 1.46341 1.49989 1.59812 1.72685 1.73075 Alpha virt. eigenvalues -- 1.79455 1.98410 2.05855 2.16813 2.31039 Alpha virt. eigenvalues -- 2.83673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448511 0.271336 0.406946 -0.084901 -0.049897 -0.042205 2 C 0.271336 5.451902 -0.030471 0.260380 0.380929 0.393061 3 H 0.406946 -0.030471 0.440284 0.002066 -0.000018 -0.000885 4 C -0.084901 0.260380 0.002066 5.460134 -0.045359 -0.039939 5 H -0.049897 0.380929 -0.000018 -0.045359 0.499043 -0.022749 6 H -0.042205 0.393061 -0.000885 -0.039939 -0.022749 0.480772 7 C 0.009889 -0.086325 -0.000113 0.272613 -0.002169 0.003586 8 H 0.003499 -0.039357 -0.000022 0.393902 -0.001009 -0.002464 9 H -0.002305 -0.045392 -0.000008 0.380405 0.003296 -0.000822 10 H -0.000136 0.002073 0.000000 -0.030825 0.000000 -0.000023 11 C 0.535967 -0.085170 -0.040842 -0.015626 0.001344 0.002277 12 H -0.049388 0.002710 -0.001785 0.000044 -0.000058 -0.000057 13 H -0.056819 -0.000741 0.001732 -0.008903 0.000313 -0.000101 14 C -0.057324 -0.014136 0.000614 -0.083984 0.003857 -0.000144 15 H -0.040518 -0.009614 0.000153 -0.000524 0.001936 0.000378 16 H 0.001064 0.000029 0.000000 0.002712 -0.000082 0.000001 7 8 9 10 11 12 1 C 0.009889 0.003499 -0.002305 -0.000136 0.535967 -0.049388 2 C -0.086325 -0.039357 -0.045392 0.002073 -0.085170 0.002710 3 H -0.000113 -0.000022 -0.000008 0.000000 -0.040842 -0.001785 4 C 0.272613 0.393902 0.380405 -0.030825 -0.015626 0.000044 5 H -0.002169 -0.001009 0.003296 0.000000 0.001344 -0.000058 6 H 0.003586 -0.002464 -0.000822 -0.000023 0.002277 -0.000057 7 C 5.411134 -0.041441 -0.049799 0.407064 -0.042271 0.000807 8 H -0.041441 0.479236 -0.022881 -0.001055 -0.000065 0.000001 9 H -0.049799 -0.022881 0.500762 0.000145 0.003199 -0.000068 10 H 0.407064 -0.001055 0.000145 0.442101 0.000419 0.000000 11 C -0.042271 -0.000065 0.003199 0.000419 5.427406 0.393366 12 H 0.000807 0.000001 -0.000068 0.000000 0.393366 0.456164 13 H -0.030062 0.000366 0.001861 0.000278 0.416155 -0.016802 14 C 0.530564 0.002409 0.001048 -0.040541 -0.149331 0.003148 15 H -0.057896 -0.000124 0.000405 0.001755 -0.024936 0.000660 16 H -0.048678 -0.000055 -0.000063 -0.001879 0.003657 -0.000103 13 14 15 16 1 C -0.056819 -0.057324 -0.040518 0.001064 2 C -0.000741 -0.014136 -0.009614 0.000029 3 H 0.001732 0.000614 0.000153 0.000000 4 C -0.008903 -0.083984 -0.000524 0.002712 5 H 0.000313 0.003857 0.001936 -0.000082 6 H -0.000101 -0.000144 0.000378 0.000001 7 C -0.030062 0.530564 -0.057896 -0.048678 8 H 0.000366 0.002409 -0.000124 -0.000055 9 H 0.001861 0.001048 0.000405 -0.000063 10 H 0.000278 -0.040541 0.001755 -0.001879 11 C 0.416155 -0.149331 -0.024936 0.003657 12 H -0.016802 0.003148 0.000660 -0.000103 13 H 0.436466 -0.018638 -0.000177 0.000536 14 C -0.018638 5.439600 0.420463 0.392532 15 H -0.000177 0.420463 0.441284 -0.016977 16 H 0.000536 0.392532 -0.016977 0.459402 Mulliken atomic charges: 1 1 C -0.293720 2 C -0.451216 3 H 0.222349 4 C -0.462195 5 H 0.230623 6 H 0.229315 7 C -0.276902 8 H 0.229061 9 H 0.230216 10 H 0.220622 11 C -0.425551 12 H 0.211359 13 H 0.274536 14 C -0.430137 15 H 0.283731 16 H 0.207907 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071370 2 C 0.008722 4 C -0.002917 7 C -0.056280 11 C 0.060344 14 C 0.061500 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 546.8970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0155 Y= 0.0517 Z= 0.0115 Tot= 0.0552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1731 YY= -37.2603 ZZ= -40.1907 XY= 0.2160 XZ= 2.6634 YZ= -0.0469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2984 YY= 1.6144 ZZ= -1.3160 XY= 0.2160 XZ= 2.6634 YZ= -0.0469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6129 YYY= -0.0342 ZZZ= 0.2038 XYY= -0.1661 XXY= -1.9647 XXZ= -0.3125 XZZ= -0.2251 YZZ= 0.2824 YYZ= -0.0680 XYZ= 1.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.8304 YYYY= -273.0413 ZZZZ= -124.5180 XXXY= 0.7977 XXXZ= 16.1123 YYYX= 0.3241 YYYZ= 0.3210 ZZZX= 5.9644 ZZZY= -0.4001 XXYY= -96.8708 XXZZ= -82.6957 YYZZ= -67.7087 XXYZ= -0.1851 YYXZ= -4.0366 ZZXY= 0.2619 N-N= 2.358497997870D+02 E-N=-1.010223335935D+03 KE= 2.315158040434D+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 -0.050482907 -0.015694565 0.011488709 2 6 -0.023712471 -0.005394703 -0.011773269 3 1 0.003936040 0.002827039 -0.000748063 4 6 0.014354309 -0.012686448 -0.019922555 5 1 0.011398514 0.001496690 -0.001151556 6 1 0.000782088 0.010560811 0.004716879 7 6 0.032043405 0.006999430 -0.036741091 8 1 0.004366504 -0.001594300 0.010318104 9 1 -0.009615513 0.001212820 0.006991482 10 1 -0.003147168 -0.001057741 0.004011845 11 6 -0.016078170 0.074940390 0.010420641 12 1 -0.003063845 -0.002030385 -0.002264221 13 1 -0.022334616 0.016421713 -0.016619123 14 6 0.040484530 -0.039231231 0.049785545 15 1 0.020127506 -0.034405819 -0.004929060 16 1 0.000941792 -0.002363702 -0.003584265 ------------------------------------------------------------------- Cartesian Forces: Max 0.074940390 RMS 0.021297503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.197993712 RMS 0.060335277 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-4.23851738D-01 EMin= 2.36824043D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.31753920 RMS(Int)= 0.01506001 Iteration 2 RMS(Cart)= 0.03118724 RMS(Int)= 0.00102619 Iteration 3 RMS(Cart)= 0.00053373 RMS(Int)= 0.00100468 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00100468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.05343 0.00000 0.03262 0.03262 2.94280 R2 2.02201 0.00295 0.00000 0.00160 0.00160 2.02361 R3 2.56096 -0.03639 0.00000 -0.01635 -0.01635 2.54460 R4 2.91018 0.04646 0.00000 0.02836 0.02836 2.93854 R5 2.02201 0.01114 0.00000 0.00606 0.00606 2.02806 R6 2.02201 0.01119 0.00000 0.00608 0.00608 2.02809 R7 2.91018 0.06255 0.00000 0.03819 0.03819 2.94837 R8 2.02201 0.01095 0.00000 0.00595 0.00595 2.02796 R9 2.02201 0.01134 0.00000 0.00617 0.00617 2.02817 R10 2.02201 0.00287 0.00000 0.00156 0.00156 2.02357 R11 2.56096 -0.03548 0.00000 -0.01595 -0.01595 2.54501 R12 2.02201 0.00353 0.00000 0.00192 0.00192 2.02393 R13 2.02201 -0.02155 0.00000 -0.01172 -0.01172 2.01029 R14 2.02201 -0.02758 0.00000 -0.01499 -0.01499 2.00701 R15 2.02201 0.00406 0.00000 0.00221 0.00221 2.02421 A1 2.09440 -0.06883 0.00000 -0.04652 -0.04664 2.04776 A2 2.09440 0.13056 0.00000 0.08778 0.08766 2.18206 A3 2.09440 -0.06173 0.00000 -0.04126 -0.04138 2.05302 A4 1.91063 0.18312 0.00000 0.12472 0.12481 2.03544 A5 1.91063 0.00670 0.00000 0.01542 0.01531 1.92595 A6 1.91063 -0.11559 0.00000 -0.08702 -0.08655 1.82408 A7 1.91063 -0.07635 0.00000 -0.05117 -0.05350 1.85713 A8 1.91063 -0.02038 0.00000 -0.01189 -0.00984 1.90080 A9 1.91063 0.02250 0.00000 0.00994 0.00897 1.91961 A10 1.91063 0.19799 0.00000 0.13485 0.13501 2.04564 A11 1.91063 -0.02339 0.00000 -0.01367 -0.01145 1.89918 A12 1.91063 -0.08135 0.00000 -0.05464 -0.05710 1.85354 A13 1.91063 -0.11988 0.00000 -0.08975 -0.08931 1.82133 A14 1.91063 0.00237 0.00000 0.01252 0.01244 1.92307 A15 1.91063 0.02425 0.00000 0.01068 0.00946 1.92009 A16 2.09440 -0.08156 0.00000 -0.05509 -0.05521 2.03919 A17 2.09440 0.15572 0.00000 0.10470 0.10458 2.19898 A18 2.09440 -0.07416 0.00000 -0.04960 -0.04972 2.04468 A19 2.09440 -0.00953 0.00000 -0.00707 -0.00709 2.08731 A20 2.09440 0.02409 0.00000 0.01786 0.01784 2.11223 A21 2.09440 -0.01456 0.00000 -0.01079 -0.01081 2.08358 A22 2.09440 0.02905 0.00000 0.02154 0.02150 2.11590 A23 2.09440 -0.01283 0.00000 -0.00952 -0.00955 2.08484 A24 2.09440 -0.01622 0.00000 -0.01203 -0.01206 2.08233 D1 3.08138 0.01303 0.00000 0.01084 0.00847 3.08985 D2 -1.10741 0.03576 0.00000 0.03399 0.03508 -1.07233 D3 0.98698 -0.00336 0.00000 0.00232 0.00365 0.99064 D4 -0.06021 0.04251 0.00000 0.04011 0.03771 -0.02251 D5 2.03418 0.06524 0.00000 0.06326 0.06431 2.09849 D6 -2.15461 0.02612 0.00000 0.03159 0.03289 -2.12172 D7 3.14159 -0.01468 0.00000 -0.01457 -0.01460 3.12699 D8 0.00000 -0.00190 0.00000 -0.00230 -0.00232 -0.00232 D9 0.00000 0.01480 0.00000 0.01470 0.01472 0.01472 D10 3.14159 0.02758 0.00000 0.02697 0.02699 -3.11460 D11 1.02416 0.12234 0.00000 0.11367 0.11198 1.13614 D12 3.11855 0.08244 0.00000 0.07796 0.07728 -3.08735 D13 -1.07024 0.04800 0.00000 0.04921 0.04920 -1.02104 D14 -1.07024 0.04875 0.00000 0.04975 0.04955 -1.02069 D15 1.02416 0.00886 0.00000 0.01404 0.01484 1.03900 D16 3.11855 -0.02558 0.00000 -0.01471 -0.01323 3.10532 D17 3.11855 0.08043 0.00000 0.07619 0.07539 -3.08924 D18 -1.07024 0.04054 0.00000 0.04048 0.04069 -1.02955 D19 1.02416 0.00610 0.00000 0.01173 0.01261 1.03677 D20 2.99533 0.01528 0.00000 0.01302 0.01045 3.00578 D21 -0.14626 0.04470 0.00000 0.04222 0.03962 -0.10664 D22 0.90094 -0.00391 0.00000 0.00214 0.00365 0.90459 D23 -2.24065 0.02551 0.00000 0.03135 0.03283 -2.20783 D24 -1.19346 0.03835 0.00000 0.03634 0.03745 -1.15601 D25 1.94814 0.06776 0.00000 0.06555 0.06662 2.01476 D26 0.00000 0.00170 0.00000 0.00116 0.00113 0.00113 D27 3.14159 -0.01492 0.00000 -0.01481 -0.01483 3.12676 D28 3.14159 0.03112 0.00000 0.03037 0.03039 -3.11120 D29 0.00000 0.01449 0.00000 0.01440 0.01442 0.01442 Item Value Threshold Converged? Maximum Force 0.197994 0.000450 NO RMS Force 0.060335 0.000300 NO Maximum Displacement 1.025800 0.001800 NO RMS Displacement 0.328443 0.001200 NO Predicted change in Energy=-1.733007D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377715 -0.411261 -1.819977 2 6 0 1.337453 -0.655491 -0.618177 3 1 0 0.475845 0.515762 -2.346964 4 6 0 1.133739 -1.974798 0.179307 5 1 0 2.358116 -0.656321 -0.949863 6 1 0 1.165334 0.176982 0.036930 7 6 0 1.407660 -3.313289 -0.574123 8 1 0 1.818878 -1.989327 1.005154 9 1 0 0.123352 -1.953302 0.540624 10 1 0 1.391235 -4.209726 0.011368 11 6 0 -0.584726 -1.261240 -2.225477 12 1 0 -1.206001 -0.998769 -3.057463 13 1 0 -0.745765 -2.186124 -1.725150 14 6 0 1.693197 -3.440002 -1.884154 15 1 0 1.753747 -2.590878 -2.519216 16 1 0 1.877112 -4.413526 -2.291370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557263 0.000000 3 H 1.070849 2.258961 0.000000 4 C 2.648274 1.555008 3.608013 0.000000 5 H 2.176957 1.073205 2.620805 2.124265 0.000000 6 H 2.101066 1.073220 2.504620 2.156716 1.758091 7 C 3.321853 2.659091 4.321213 1.560208 2.846757 8 H 3.542401 2.155480 4.394987 1.073149 2.426885 9 H 2.831082 2.121597 3.815586 1.073263 2.982931 10 H 4.336978 3.609959 5.360028 2.255972 3.805983 11 C 1.346546 2.577812 2.072994 3.040604 3.263960 12 H 2.093966 3.540778 2.372176 4.111410 4.154778 13 H 2.102698 2.812121 3.029715 2.684055 3.546188 14 C 3.302709 3.079408 4.164638 2.591850 3.010630 15 H 2.670792 2.744627 3.363616 2.836546 2.563326 16 H 4.299829 4.148932 5.124893 3.550246 4.018407 6 7 8 9 10 6 H 0.000000 7 C 3.551633 0.000000 8 H 2.461193 2.101450 0.000000 9 H 2.424364 2.177538 1.758378 0.000000 10 H 4.392594 1.070826 2.469951 2.641796 0.000000 11 C 3.201512 3.302647 4.091992 2.937965 4.195410 12 H 4.071963 4.284297 5.161003 3.952789 5.145250 13 H 3.513046 2.689350 3.751091 2.437889 3.417196 14 C 4.129379 1.346762 3.235483 3.248728 2.068008 15 H 3.813287 2.103578 3.575932 3.525239 3.025878 16 H 5.196188 2.092807 4.092334 4.141083 2.362247 11 12 13 14 15 11 C 0.000000 12 H 1.071015 0.000000 13 H 1.063800 1.843010 0.000000 14 C 3.170558 3.967571 2.747004 0.000000 15 H 2.706044 3.403620 2.653664 1.062065 0.000000 16 H 4.000237 4.664017 3.487322 1.071167 1.840973 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 -1.635146 -0.067659 -0.280704 2 6 0 -0.644979 1.121212 -0.457398 3 1 0 -2.528963 -0.054802 -0.870317 4 6 0 0.612367 1.122727 0.457550 5 1 0 -0.284782 1.159903 -1.467611 6 1 0 -1.231769 1.993986 -0.243518 7 6 0 1.642928 -0.031136 0.255580 8 1 0 1.174866 2.017464 0.271294 9 1 0 0.248060 1.121364 1.467091 10 1 0 2.564764 0.044060 0.795240 11 6 0 -1.468279 -1.091237 0.578150 12 1 0 -2.213268 -1.858373 0.637890 13 1 0 -0.612304 -1.144844 1.207519 14 6 0 1.491827 -1.093906 -0.557720 15 1 0 0.615090 -1.218374 -1.144082 16 1 0 2.276001 -1.820386 -0.626262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8946345 2.8461795 2.1698017 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0269344297 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677335513 A.U. after 13 cycles Convg = 0.3968D-08 -V/T = 2.0027 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 -0.019297382 -0.037093368 0.002651626 2 6 -0.014731366 -0.012309108 -0.019420219 3 1 0.005954984 0.004078961 0.001307827 4 6 0.000647337 -0.012228337 -0.024317479 5 1 0.007423364 0.008026596 -0.005616965 6 1 0.005711411 0.005263249 0.009696542 7 6 0.004494383 0.016857814 -0.037227783 8 1 0.001208753 0.005966696 0.010675207 9 1 -0.006678172 -0.007174791 0.008192948 10 1 -0.003182840 0.000336501 0.007138501 11 6 0.027265556 0.033865994 0.013844090 12 1 -0.003331144 -0.002437151 -0.000429454 13 1 -0.002828441 -0.005084240 -0.002212671 14 6 -0.003709622 0.000524327 0.045904096 15 1 -0.000434056 0.001396251 -0.006559168 16 1 0.001487235 0.000010605 -0.003627097 ------------------------------------------------------------------- Cartesian Forces: Max 0.045904096 RMS 0.014424335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035488578 RMS 0.008180012 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.94D-02 DEPred=-1.73D-01 R= 4.01D-01 Trust test= 4.01D-01 RLast= 3.74D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00296 0.01219 0.01262 Eigenvalues --- 0.02681 0.02682 0.02682 0.02696 0.03625 Eigenvalues --- 0.03973 0.05296 0.05399 0.09730 0.09818 Eigenvalues --- 0.13135 0.13829 0.15980 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16075 0.21999 0.22045 Eigenvalues --- 0.22156 0.27982 0.28510 0.28519 0.37074 Eigenvalues --- 0.37153 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53088 Eigenvalues --- 0.53930 1.33895 RFO step: Lambda=-2.44429140D-02 EMin= 2.36821454D-03 Quartic linear search produced a step of 0.13407. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.16740935 RMS(Int)= 0.00815622 Iteration 2 RMS(Cart)= 0.01510272 RMS(Int)= 0.00060942 Iteration 3 RMS(Cart)= 0.00011729 RMS(Int)= 0.00060620 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00060620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94280 -0.01753 0.00437 -0.08855 -0.08418 2.85862 R2 2.02361 0.00343 0.00021 0.00844 0.00866 2.03227 R3 2.54460 -0.03509 -0.00219 -0.05663 -0.05882 2.48578 R4 2.93854 -0.00393 0.00380 -0.03600 -0.03219 2.90635 R5 2.02806 0.00879 0.00081 0.02009 0.02090 2.04896 R6 2.02809 0.00909 0.00082 0.02090 0.02172 2.04981 R7 2.94837 -0.01936 0.00512 -0.09945 -0.09433 2.85403 R8 2.02796 0.00891 0.00080 0.02050 0.02130 2.04925 R9 2.02817 0.00890 0.00083 0.02032 0.02114 2.04932 R10 2.02357 0.00367 0.00021 0.00915 0.00936 2.03293 R11 2.54501 -0.03549 -0.00214 -0.05775 -0.05989 2.48512 R12 2.02393 0.00167 0.00026 0.00321 0.00347 2.02739 R13 2.01029 0.00381 -0.00157 0.01998 0.01841 2.02870 R14 2.00701 0.00501 -0.00201 0.02597 0.02396 2.03097 R15 2.02421 0.00162 0.00030 0.00286 0.00315 2.02737 A1 2.04776 -0.01183 -0.00625 -0.02960 -0.03621 2.01155 A2 2.18206 0.01082 0.01175 -0.01597 -0.00462 2.17744 A3 2.05302 0.00097 -0.00555 0.04439 0.03838 2.09140 A4 2.03544 0.00356 0.01673 -0.06618 -0.04938 1.98607 A5 1.92595 -0.00320 0.00205 -0.00554 -0.00296 1.92299 A6 1.82408 0.00126 -0.01160 0.05820 0.04565 1.86974 A7 1.85713 0.00514 -0.00717 0.09722 0.09040 1.94753 A8 1.90080 -0.00456 -0.00132 -0.03480 -0.03528 1.86552 A9 1.91961 -0.00283 0.00120 -0.05620 -0.05426 1.86534 A10 2.04564 0.00098 0.01810 -0.08566 -0.06727 1.97837 A11 1.89918 -0.00385 -0.00154 -0.03068 -0.03141 1.86777 A12 1.85354 0.00619 -0.00765 0.10607 0.09897 1.95250 A13 1.82133 0.00193 -0.01197 0.06166 0.04833 1.86966 A14 1.92307 -0.00254 0.00167 -0.00016 0.00265 1.92572 A15 1.92009 -0.00337 0.00127 -0.05873 -0.05689 1.86320 A16 2.03919 -0.01099 -0.00740 -0.01987 -0.02755 2.01163 A17 2.19898 0.00844 0.01402 -0.03943 -0.02574 2.17323 A18 2.04468 0.00252 -0.00667 0.05827 0.05122 2.09590 A19 2.08731 0.00193 -0.00095 0.01681 0.01579 2.10310 A20 2.11223 0.00366 0.00239 0.00962 0.01194 2.12417 A21 2.08358 -0.00558 -0.00145 -0.02619 -0.02771 2.05588 A22 2.11590 0.00321 0.00288 0.00434 0.00715 2.12305 A23 2.08484 0.00194 -0.00128 0.01862 0.01727 2.10211 A24 2.08233 -0.00514 -0.00162 -0.02263 -0.02432 2.05801 D1 3.08985 -0.00251 0.00114 0.00489 0.00573 3.09558 D2 -1.07233 0.00442 0.00470 0.08176 0.08707 -0.98527 D3 0.99064 0.00022 0.00049 0.04557 0.04705 1.03768 D4 -0.02251 -0.00087 0.00506 0.05342 0.05731 0.03481 D5 2.09849 0.00607 0.00862 0.13029 0.13865 2.23714 D6 -2.12172 0.00187 0.00441 0.09410 0.09863 -2.02309 D7 3.12699 -0.00162 -0.00196 -0.04021 -0.04278 3.08422 D8 -0.00232 -0.00248 -0.00031 -0.06320 -0.06412 -0.06645 D9 0.01472 0.00022 0.00197 0.00959 0.01217 0.02689 D10 -3.11460 -0.00064 0.00362 -0.01341 -0.00917 -3.12377 D11 1.13614 0.00453 0.01501 0.15611 0.16949 1.30563 D12 -3.08735 0.00475 0.01036 0.15658 0.16706 -2.92029 D13 -1.02104 0.00218 0.00660 0.12953 0.13569 -0.88535 D14 -1.02069 0.00219 0.00664 0.13130 0.13695 -0.88374 D15 1.03900 0.00241 0.00199 0.13177 0.13452 1.17353 D16 3.10532 -0.00016 -0.00177 0.10471 0.10315 -3.07471 D17 -3.08924 0.00508 0.01011 0.16223 0.17201 -2.91723 D18 -1.02955 0.00530 0.00545 0.16270 0.16958 -0.85997 D19 1.03677 0.00273 0.00169 0.13564 0.13821 1.17498 D20 3.00578 -0.00236 0.00140 0.01141 0.01230 3.01808 D21 -0.10664 -0.00090 0.00531 0.05417 0.05813 -0.04850 D22 0.90459 0.00053 0.00049 0.05572 0.05733 0.96192 D23 -2.20783 0.00198 0.00440 0.09848 0.10316 -2.10467 D24 -1.15601 0.00464 0.00502 0.09047 0.09614 -1.05987 D25 2.01476 0.00609 0.00893 0.13323 0.14197 2.15673 D26 0.00113 -0.00228 0.00015 -0.05902 -0.05946 -0.05833 D27 3.12676 -0.00142 -0.00199 -0.03497 -0.03755 3.08921 D28 -3.11120 -0.00062 0.00407 -0.01498 -0.01032 -3.12152 D29 0.01442 0.00024 0.00193 0.00908 0.01160 0.02602 Item Value Threshold Converged? Maximum Force 0.035489 0.000450 NO RMS Force 0.008180 0.000300 NO Maximum Displacement 0.430844 0.001800 NO RMS Displacement 0.163985 0.001200 NO Predicted change in Energy=-1.003596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388497 -0.483951 -1.841839 2 6 0 1.367202 -0.746074 -0.718563 3 1 0 0.568039 0.413378 -2.406743 4 6 0 1.042307 -2.002395 0.106941 5 1 0 2.380336 -0.772951 -1.103873 6 1 0 1.310170 0.099360 -0.041372 7 6 0 1.376091 -3.290722 -0.607046 8 1 0 1.657078 -1.963426 0.999410 9 1 0 0.009893 -2.011940 0.438700 10 1 0 1.273441 -4.183317 -0.015409 11 6 0 -0.675258 -1.214976 -2.095528 12 1 0 -1.353237 -0.936321 -2.878918 13 1 0 -0.892347 -2.107288 -1.539521 14 6 0 1.844785 -3.363099 -1.833625 15 1 0 1.974788 -2.485484 -2.440224 16 1 0 2.105105 -4.312104 -2.260941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512719 0.000000 3 H 1.075431 2.198396 0.000000 4 C 2.555559 1.537972 3.518452 0.000000 5 H 2.143721 1.084264 2.527701 2.183558 0.000000 6 H 2.105093 1.084711 2.498870 2.123940 1.742152 7 C 3.221493 2.547106 4.196691 1.510290 2.755815 8 H 3.445408 2.125419 4.293843 1.084419 2.522723 9 H 2.771092 2.187227 3.780244 1.084451 3.087657 10 H 4.219512 3.509681 5.229310 2.196546 3.747074 11 C 1.315420 2.507497 2.072241 2.901883 3.242749 12 H 2.076972 3.479097 2.394983 3.973726 4.137275 13 H 2.089781 2.762687 3.039500 2.542582 3.560997 14 C 3.226505 2.884487 4.027446 2.502255 2.743759 15 H 2.623074 2.521671 3.222339 2.755167 2.209767 16 H 4.216295 3.954744 4.971319 3.474357 3.733652 6 7 8 9 10 6 H 0.000000 7 C 3.437584 0.000000 8 H 2.336376 2.102705 0.000000 9 H 2.525624 2.143680 1.740681 0.000000 10 H 4.282913 1.075778 2.470820 2.552968 0.000000 11 C 3.144672 3.276023 3.946974 2.743518 4.115261 12 H 4.027163 4.260732 5.015812 3.744552 5.063804 13 H 3.459021 2.723203 3.600894 2.176347 3.365034 14 C 3.935302 1.315070 3.165502 3.218061 2.074874 15 H 3.588541 2.089830 3.493503 3.517564 3.042081 16 H 5.001942 2.076066 4.043131 4.119312 2.398055 11 12 13 14 15 11 C 0.000000 12 H 1.072849 0.000000 13 H 1.073542 1.837816 0.000000 14 C 3.321692 4.148401 3.025797 0.000000 15 H 2.959011 3.697041 3.028987 1.074742 0.000000 16 H 4.165331 4.872159 3.790301 1.072836 1.840018 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 -1.561943 -0.076663 -0.362913 2 6 0 -0.536392 1.020828 -0.542018 3 1 0 -2.368845 -0.071058 -1.073849 4 6 0 0.566638 1.020234 0.529748 5 1 0 -0.120342 0.984293 -1.542616 6 1 0 -1.061197 1.965997 -0.453514 7 6 0 1.580962 -0.083272 0.344282 8 1 0 1.098131 1.961072 0.438635 9 1 0 0.155346 0.989405 1.532705 10 1 0 2.430015 -0.041890 1.003595 11 6 0 -1.567426 -0.943789 0.626224 12 1 0 -2.358752 -1.662675 0.715730 13 1 0 -0.785904 -0.965426 1.361919 14 6 0 1.520653 -1.000534 -0.596144 15 1 0 0.693177 -1.053414 -1.279925 16 1 0 2.303416 -1.727124 -0.697765 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2551676 2.7983268 2.3471809 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0533015300 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.684392042 A.U. after 13 cycles Convg = 0.2872D-08 -V/T = 2.0014 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 -0.003167890 0.002325523 0.004035324 2 6 -0.011973907 0.004380832 0.003737650 3 1 0.001013026 -0.000553553 -0.002084202 4 6 0.012672432 -0.002266746 -0.001182304 5 1 0.000279927 -0.002538113 0.002044477 6 1 0.001945584 0.003763604 -0.000022597 7 6 0.003917315 0.000374772 0.001261850 8 1 -0.000411248 -0.000931417 0.003787356 9 1 0.000062899 0.003060473 -0.001049310 10 1 -0.002154953 -0.001130078 -0.001249140 11 6 -0.000427708 0.003721414 -0.002467127 12 1 -0.001747743 -0.002106782 0.000086583 13 1 -0.001841164 0.001545842 -0.004356118 14 6 0.001307689 -0.004290568 0.000908856 15 1 -0.000232254 -0.006137617 -0.000757049 16 1 0.000757994 0.000782414 -0.002694248 ------------------------------------------------------------------- Cartesian Forces: Max 0.012672432 RMS 0.003476683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022181787 RMS 0.005992305 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.06D-03 DEPred=-1.00D-02 R= 7.03D-01 SS= 1.41D+00 RLast= 6.12D-01 DXNew= 5.0454D-01 1.8346D+00 Trust test= 7.03D-01 RLast= 6.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00531 0.01275 0.01499 Eigenvalues --- 0.02625 0.02681 0.02682 0.02687 0.03745 Eigenvalues --- 0.04847 0.05321 0.05605 0.09397 0.09464 Eigenvalues --- 0.11711 0.12923 0.14951 0.15970 0.16000 Eigenvalues --- 0.16000 0.16066 0.16191 0.20820 0.21980 Eigenvalues --- 0.22007 0.24713 0.28501 0.28531 0.35297 Eigenvalues --- 0.37073 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37293 0.46404 Eigenvalues --- 0.53930 1.36114 RFO step: Lambda=-1.16872107D-02 EMin= 2.36705952D-03 Quartic linear search produced a step of -0.21997. Iteration 1 RMS(Cart)= 0.24941036 RMS(Int)= 0.02569886 Iteration 2 RMS(Cart)= 0.07424476 RMS(Int)= 0.00172046 Iteration 3 RMS(Cart)= 0.00275255 RMS(Int)= 0.00065715 Iteration 4 RMS(Cart)= 0.00000513 RMS(Int)= 0.00065715 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85862 0.00840 0.01852 -0.04293 -0.02441 2.83422 R2 2.03227 0.00080 -0.00190 0.01340 0.01150 2.04377 R3 2.48578 0.00279 0.01294 -0.08161 -0.06867 2.41712 R4 2.90635 0.00472 0.00708 0.00260 0.00968 2.91603 R5 2.04896 -0.00040 -0.00460 0.02935 0.02476 2.07372 R6 2.04981 0.00282 -0.00478 0.03743 0.03265 2.08246 R7 2.85403 0.01086 0.02075 -0.04246 -0.02171 2.83232 R8 2.04925 0.00285 -0.00468 0.03688 0.03220 2.08145 R9 2.04932 -0.00041 -0.00465 0.02973 0.02508 2.07440 R10 2.03293 0.00046 -0.00206 0.01340 0.01135 2.04427 R11 2.48512 0.00356 0.01317 -0.08125 -0.06807 2.41705 R12 2.02739 0.00049 -0.00076 0.00701 0.00625 2.03364 R13 2.02870 -0.00317 -0.00405 0.00272 -0.00133 2.02737 R14 2.03097 -0.00461 -0.00527 0.00271 -0.00256 2.02841 R15 2.02737 0.00056 -0.00069 0.00709 0.00640 2.03377 A1 2.01155 -0.00668 0.00796 -0.10183 -0.09457 1.91698 A2 2.17744 0.01433 0.00102 0.12269 0.12301 2.30045 A3 2.09140 -0.00755 -0.00844 -0.01654 -0.02568 2.06572 A4 1.98607 0.01944 0.01086 0.11800 0.12806 2.11412 A5 1.92299 -0.00338 0.00065 -0.03211 -0.03247 1.89052 A6 1.86974 -0.00744 -0.01004 -0.01338 -0.02424 1.84549 A7 1.94753 -0.00987 -0.01989 -0.00765 -0.02849 1.91904 A8 1.86552 -0.00151 0.00776 -0.02791 -0.02116 1.84435 A9 1.86534 0.00191 0.01194 -0.04759 -0.03740 1.82794 A10 1.97837 0.02218 0.01480 0.11642 0.13032 2.10869 A11 1.86777 -0.00252 0.00691 -0.02954 -0.02370 1.84407 A12 1.95250 -0.01079 -0.02177 -0.00482 -0.02769 1.92481 A13 1.86966 -0.00775 -0.01063 -0.01146 -0.02273 1.84692 A14 1.92572 -0.00444 -0.00058 -0.03175 -0.03358 1.89214 A15 1.86320 0.00237 0.01251 -0.04939 -0.03866 1.82454 A16 2.01163 -0.00737 0.00606 -0.10114 -0.09583 1.91580 A17 2.17323 0.01668 0.00566 0.12121 0.12612 2.29936 A18 2.09590 -0.00922 -0.01127 -0.01585 -0.02787 2.06803 A19 2.10310 0.00114 -0.00347 0.01839 0.01458 2.11769 A20 2.12417 0.00316 -0.00263 0.04174 0.03879 2.16296 A21 2.05588 -0.00431 0.00609 -0.06055 -0.05478 2.00109 A22 2.12305 0.00345 -0.00157 0.04034 0.03836 2.16141 A23 2.10211 0.00116 -0.00380 0.01841 0.01420 2.11631 A24 2.05801 -0.00461 0.00535 -0.05906 -0.05412 2.00389 D1 3.09558 0.00265 -0.00126 -0.06354 -0.06524 3.03034 D2 -0.98527 0.00177 -0.01915 -0.00818 -0.02818 -1.01345 D3 1.03768 -0.00188 -0.01035 -0.08883 -0.09956 0.93812 D4 0.03481 0.00164 -0.01261 -0.12407 -0.13600 -0.10120 D5 2.23714 0.00076 -0.03050 -0.06871 -0.09894 2.13820 D6 -2.02309 -0.00289 -0.02170 -0.14936 -0.17032 -2.19341 D7 3.08422 0.00070 0.00941 0.01757 0.02776 3.11198 D8 -0.06645 -0.00033 0.01411 -0.03902 -0.02412 -0.09057 D9 0.02689 -0.00045 -0.00268 -0.04229 -0.04576 -0.01887 D10 -3.12377 -0.00148 0.00202 -0.09888 -0.09764 3.06178 D11 1.30563 0.00206 -0.03728 -0.06770 -0.10468 1.20095 D12 -2.92029 0.00362 -0.03675 -0.03414 -0.07112 -2.99141 D13 -0.88535 -0.00090 -0.02985 -0.11415 -0.14382 -1.02917 D14 -0.88374 -0.00078 -0.03013 -0.11227 -0.14203 -1.02576 D15 1.17353 0.00078 -0.02959 -0.07870 -0.10846 1.06506 D16 -3.07471 -0.00374 -0.02269 -0.15871 -0.18116 3.02731 D17 -2.91723 0.00311 -0.03784 -0.03440 -0.07223 -2.98947 D18 -0.85997 0.00468 -0.03730 -0.00083 -0.03867 -0.89864 D19 1.17498 0.00015 -0.03040 -0.08084 -0.11137 1.06361 D20 3.01808 0.00286 -0.00271 -0.05263 -0.05566 2.96242 D21 -0.04850 0.00191 -0.01279 -0.11638 -0.12839 -0.17689 D22 0.96192 -0.00177 -0.01261 -0.07584 -0.08892 0.87300 D23 -2.10467 -0.00273 -0.02269 -0.13958 -0.16164 -2.26631 D24 -1.05987 0.00208 -0.02115 0.00580 -0.01620 -1.07607 D25 2.15673 0.00112 -0.03123 -0.05794 -0.08893 2.06780 D26 -0.05833 -0.00038 0.01308 -0.04015 -0.02629 -0.08462 D27 3.08921 0.00070 0.00826 0.02206 0.03108 3.12029 D28 -3.12152 -0.00153 0.00227 -0.10377 -0.10226 3.05941 D29 0.02602 -0.00044 -0.00255 -0.04155 -0.04488 -0.01886 Item Value Threshold Converged? Maximum Force 0.022182 0.000450 NO RMS Force 0.005992 0.000300 NO Maximum Displacement 1.071025 0.001800 NO RMS Displacement 0.301379 0.001200 NO Predicted change in Energy=-8.625642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282955 -0.376732 -1.765869 2 6 0 1.252985 -0.689173 -0.665492 3 1 0 0.426384 0.640634 -2.103607 4 6 0 1.180181 -2.022797 0.107357 5 1 0 2.269805 -0.532673 -1.047324 6 1 0 1.112630 0.100753 0.089955 7 6 0 1.521857 -3.318754 -0.563576 8 1 0 1.890172 -1.921084 0.943285 9 1 0 0.200008 -2.130015 0.589814 10 1 0 1.587213 -4.106821 0.174619 11 6 0 -0.631717 -1.077816 -2.320764 12 1 0 -1.259538 -0.668501 -3.093043 13 1 0 -0.804456 -2.114705 -2.106283 14 6 0 1.735025 -3.612461 -1.790058 15 1 0 1.621981 -2.916803 -2.599651 16 1 0 1.991406 -4.614362 -2.087915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499802 0.000000 3 H 1.081514 2.125990 0.000000 4 C 2.650192 1.543097 3.542659 0.000000 5 H 2.118536 1.097365 2.427052 2.177392 0.000000 6 H 2.088165 1.101990 2.360957 2.124695 1.741747 7 C 3.411141 2.645255 4.387313 1.498799 2.925011 8 H 3.508231 2.124093 4.241300 1.101458 2.456487 9 H 2.937707 2.181875 3.870692 1.097724 3.084766 10 H 4.402288 3.535224 5.392232 2.124466 3.838439 11 C 1.279083 2.538321 2.029730 3.173599 3.215223 12 H 2.055677 3.493739 2.352691 4.246046 4.081627 13 H 2.078195 2.888094 3.017759 2.974463 3.615978 14 C 3.546693 3.169010 4.460905 2.536743 3.212903 15 H 2.990007 2.973123 3.785614 2.884844 2.917786 16 H 4.580395 4.239771 5.483112 3.491921 4.221436 6 7 8 9 10 6 H 0.000000 7 C 3.505367 0.000000 8 H 2.328211 2.088005 0.000000 9 H 2.461516 2.119125 1.739324 0.000000 10 H 4.235100 1.081782 2.336680 2.450405 0.000000 11 C 3.200521 3.570350 4.210111 3.204739 4.508376 12 H 4.043564 4.599805 5.270824 4.222527 5.532056 13 H 3.661548 3.039969 4.074110 2.877172 3.858901 14 C 4.208299 1.279048 3.218072 3.196516 2.031304 15 H 4.074194 2.077785 3.689956 3.579627 3.018928 16 H 5.267605 2.054917 4.056126 4.068330 2.353726 11 12 13 14 15 11 C 0.000000 12 H 1.076157 0.000000 13 H 1.072837 1.808950 0.000000 14 C 3.508210 4.396826 2.965170 0.000000 15 H 2.922123 3.688014 2.602762 1.073387 0.000000 16 H 4.409325 5.210445 3.750395 1.076222 1.811092 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 -1.685652 -0.002636 -0.236419 2 6 0 -0.641715 1.059282 -0.415117 3 1 0 -2.559173 0.238467 -0.826761 4 6 0 0.654995 1.052001 0.421327 5 1 0 -0.398149 1.127274 -1.482947 6 1 0 -1.141979 2.012737 -0.180505 7 6 0 1.695369 -0.007151 0.215861 8 1 0 1.154244 2.009483 0.204096 9 1 0 0.417545 1.101705 1.491909 10 1 0 2.595771 0.254942 0.755152 11 6 0 -1.703575 -1.070924 0.466782 12 1 0 -2.568439 -1.710896 0.490454 13 1 0 -0.863959 -1.432276 1.028432 14 6 0 1.681226 -1.095935 -0.455192 15 1 0 0.813736 -1.475107 -0.961009 16 1 0 2.546510 -1.734153 -0.502266 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3340324 2.5623803 1.9868307 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5134756434 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677391726 A.U. after 13 cycles Convg = 0.2631D-08 -V/T = 2.0009 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 0.036349174 0.038114684 0.016482304 2 6 0.009234074 0.003775738 0.009919337 3 1 -0.003516889 -0.000767167 -0.000388933 4 6 -0.002357347 0.008463446 0.011476712 5 1 -0.005612054 -0.004532375 0.001648268 6 1 0.001765519 -0.005652111 -0.005910426 7 6 -0.007610874 0.001119059 0.054998919 8 1 -0.005643614 -0.000640051 -0.005928718 9 1 0.003993869 0.002443711 -0.005932407 10 1 0.002288720 -0.000995234 -0.003110186 11 6 -0.037642684 -0.035231336 -0.025546804 12 1 0.001242729 0.000290722 0.000844667 13 1 -0.000871176 0.000261718 0.005035221 14 6 0.005163744 -0.010659324 -0.056413998 15 1 0.003617610 0.003044668 0.001814130 16 1 -0.000400801 0.000963852 0.001011915 ------------------------------------------------------------------- Cartesian Forces: Max 0.056413998 RMS 0.016773485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054309567 RMS 0.010617129 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 7.00D-03 DEPred=-8.63D-03 R=-8.12D-01 Trust test=-8.12D-01 RLast= 6.31D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00783 0.01295 0.01934 Eigenvalues --- 0.02681 0.02689 0.02692 0.02876 0.03021 Eigenvalues --- 0.04981 0.05134 0.05576 0.10581 0.10624 Eigenvalues --- 0.13674 0.14707 0.15284 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16132 0.21584 0.22004 Eigenvalues --- 0.22041 0.26165 0.28515 0.28559 0.36423 Eigenvalues --- 0.37108 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37267 0.53929 Eigenvalues --- 0.63255 1.19233 RFO step: Lambda=-4.10287641D-03 EMin= 2.36744202D-03 Quartic linear search produced a step of -0.70379. Iteration 1 RMS(Cart)= 0.21606089 RMS(Int)= 0.01918901 Iteration 2 RMS(Cart)= 0.03190185 RMS(Int)= 0.00123795 Iteration 3 RMS(Cart)= 0.00060771 RMS(Int)= 0.00120488 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00120488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83422 0.00605 0.01718 0.01540 0.03258 2.86680 R2 2.04377 -0.00107 -0.00809 0.00175 -0.00634 2.03743 R3 2.41712 0.05419 0.04833 0.02963 0.07796 2.49507 R4 2.91603 -0.00423 -0.00682 0.00007 -0.00675 2.90928 R5 2.07372 -0.00642 -0.01742 -0.00478 -0.02220 2.05152 R6 2.08246 -0.00833 -0.02298 0.00144 -0.02154 2.06092 R7 2.83232 0.00710 0.01528 0.02167 0.03695 2.86927 R8 2.08145 -0.00820 -0.02266 0.00160 -0.02106 2.06040 R9 2.07440 -0.00641 -0.01765 -0.00478 -0.02243 2.05197 R10 2.04427 -0.00126 -0.00798 0.00086 -0.00712 2.03715 R11 2.41705 0.05431 0.04791 0.03080 0.07871 2.49576 R12 2.03364 -0.00122 -0.00440 0.00026 -0.00414 2.02950 R13 2.02737 0.00089 0.00094 -0.00277 -0.00183 2.02554 R14 2.02841 0.00022 0.00180 -0.00556 -0.00375 2.02465 R15 2.03377 -0.00127 -0.00450 0.00030 -0.00420 2.02957 A1 1.91698 0.01054 0.06656 0.00077 0.06765 1.98463 A2 2.30045 -0.01503 -0.08657 0.00898 -0.07726 2.22319 A3 2.06572 0.00449 0.01807 -0.00906 0.00936 2.07508 A4 2.11412 -0.01479 -0.09012 0.01238 -0.07880 2.03532 A5 1.89052 0.00697 0.02285 -0.03217 -0.01312 1.87740 A6 1.84549 0.00361 0.01706 0.03895 0.05823 1.90373 A7 1.91904 0.00118 0.02005 -0.04229 -0.02520 1.89384 A8 1.84435 0.00559 0.01489 0.02890 0.04616 1.89051 A9 1.82794 -0.00094 0.02632 -0.00050 0.02709 1.85503 A10 2.10869 -0.01362 -0.09172 0.01997 -0.07290 2.03579 A11 1.84407 0.00521 0.01668 0.02472 0.04374 1.88781 A12 1.92481 0.00050 0.01949 -0.04620 -0.02959 1.89522 A13 1.84692 0.00340 0.01600 0.04175 0.05976 1.90668 A14 1.89214 0.00671 0.02363 -0.03545 -0.01561 1.87653 A15 1.82454 -0.00061 0.02721 0.00040 0.02907 1.85361 A16 1.91580 0.01077 0.06745 0.00262 0.07043 1.98623 A17 2.29936 -0.01457 -0.08876 0.01131 -0.07706 2.22229 A18 2.06803 0.00380 0.01961 -0.01378 0.00624 2.07427 A19 2.11769 0.00061 -0.01026 0.01139 0.00129 2.11897 A20 2.16296 -0.00292 -0.02730 0.00478 -0.02236 2.14060 A21 2.00109 0.00247 0.03856 -0.01675 0.02196 2.02306 A22 2.16141 -0.00266 -0.02700 0.00464 -0.02214 2.13927 A23 2.11631 0.00070 -0.01000 0.01272 0.00295 2.11926 A24 2.00389 0.00213 0.03809 -0.01822 0.02009 2.02399 D1 3.03034 0.00209 0.04592 0.11659 0.16194 -3.09090 D2 -1.01345 -0.00227 0.01983 0.03221 0.05322 -0.96023 D3 0.93812 0.00140 0.07007 0.03590 0.10666 1.04479 D4 -0.10120 0.00281 0.09572 0.03137 0.12565 0.02445 D5 2.13820 -0.00156 0.06963 -0.05301 0.01693 2.15513 D6 -2.19341 0.00211 0.11987 -0.04933 0.07037 -2.12304 D7 3.11198 -0.00019 -0.01954 0.04914 0.02899 3.14097 D8 -0.09057 0.00317 0.01698 0.03643 0.05279 -0.03778 D9 -0.01887 0.00055 0.03220 -0.04202 -0.00919 -0.02806 D10 3.06178 0.00392 0.06871 -0.05473 0.01460 3.07638 D11 1.20095 -0.00040 0.07367 -0.06417 0.01166 1.21261 D12 -2.99141 -0.00046 0.05005 0.02603 0.07722 -2.91419 D13 -1.02917 0.00174 0.10122 0.01818 0.11943 -0.90973 D14 -1.02576 0.00164 0.09996 0.01634 0.11632 -0.90944 D15 1.06506 0.00158 0.07634 0.10654 0.18188 1.24694 D16 3.02731 0.00378 0.12750 0.09869 0.22409 -3.03179 D17 -2.98947 -0.00066 0.05084 0.02141 0.07321 -2.91626 D18 -0.89864 -0.00072 0.02722 0.11161 0.13876 -0.75988 D19 1.06361 0.00148 0.07838 0.10376 0.18098 1.24458 D20 2.96242 0.00241 0.03917 0.13555 0.17415 3.13657 D21 -0.17689 0.00317 0.09036 0.05235 0.14127 -0.03562 D22 0.87300 0.00160 0.06258 0.05364 0.11692 0.98992 D23 -2.26631 0.00237 0.11376 -0.02956 0.08404 -2.18227 D24 -1.07607 -0.00224 0.01140 0.04902 0.06159 -1.01448 D25 2.06780 -0.00147 0.06259 -0.03417 0.02872 2.09652 D26 -0.08462 0.00331 0.01850 0.03004 0.04792 -0.03670 D27 3.12029 -0.00030 -0.02187 0.04805 0.02556 -3.13733 D28 3.05941 0.00413 0.07197 -0.05906 0.01352 3.07293 D29 -0.01886 0.00052 0.03159 -0.04105 -0.00884 -0.02770 Item Value Threshold Converged? Maximum Force 0.054310 0.000450 NO RMS Force 0.010617 0.000300 NO Maximum Displacement 0.797297 0.001800 NO RMS Displacement 0.230530 0.001200 NO Predicted change in Energy=-2.683106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342703 -0.438705 -1.794734 2 6 0 1.320177 -0.694323 -0.663088 3 1 0 0.551781 0.459220 -2.353704 4 6 0 1.125098 -1.995645 0.136064 5 1 0 2.319378 -0.697051 -1.087530 6 1 0 1.286105 0.144101 0.033532 7 6 0 1.437782 -3.292881 -0.588367 8 1 0 1.731657 -1.933584 1.039955 9 1 0 0.092233 -2.046965 0.467177 10 1 0 1.290351 -4.174317 0.014498 11 6 0 -0.676659 -1.194441 -2.159498 12 1 0 -1.311685 -0.919319 -2.980750 13 1 0 -0.903448 -2.128103 -1.684372 14 6 0 1.824486 -3.436376 -1.843002 15 1 0 1.929501 -2.606676 -2.512681 16 1 0 2.017430 -4.406245 -2.262052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517043 0.000000 3 H 1.078160 2.186155 0.000000 4 C 2.600805 1.539526 3.543162 0.000000 5 H 2.115212 1.085616 2.462632 2.147052 0.000000 6 H 2.138277 1.090593 2.517425 2.148243 1.741255 7 C 3.286464 2.602291 4.240245 1.518352 2.786523 8 H 3.492753 2.146029 4.316774 1.090314 2.529945 9 H 2.786661 2.148252 3.801252 1.085855 3.033077 10 H 4.257482 3.545472 5.255809 2.188309 3.790084 11 C 1.320336 2.544939 2.069148 3.026196 3.220675 12 H 2.091560 3.514097 2.401263 4.100112 4.101013 13 H 2.102175 2.836063 3.043015 2.728833 3.576413 14 C 3.344255 3.027438 4.129923 2.545889 2.884364 15 H 2.780913 2.729353 3.364982 2.834832 2.414483 16 H 4.331798 4.101368 5.082251 3.515425 3.902409 6 7 8 9 10 6 H 0.000000 7 C 3.496084 0.000000 8 H 2.351208 2.141375 0.000000 9 H 2.532617 2.115888 1.740300 0.000000 10 H 4.318461 1.078012 2.503437 2.483149 0.000000 11 C 3.233190 3.367902 4.072201 2.866603 4.180317 12 H 4.118892 4.349352 5.143612 3.889829 5.131970 13 H 3.592804 2.835364 3.795204 2.372156 3.447593 14 C 4.078118 1.320697 3.252452 3.204386 2.068855 15 H 3.803148 2.101345 3.621246 3.545191 3.041815 16 H 5.148805 2.092079 4.135091 4.089166 2.401065 11 12 13 14 15 11 C 0.000000 12 H 1.073967 0.000000 13 H 1.071869 1.818904 0.000000 14 C 3.373747 4.179188 3.029581 0.000000 15 H 2.985167 3.683959 2.990105 1.071401 0.000000 16 H 4.193366 4.874237 3.749023 1.074000 1.819064 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 -1.608238 -0.051969 -0.314239 2 6 0 -0.596668 1.065760 -0.484026 3 1 0 -2.401111 -0.033784 -1.044616 4 6 0 0.602625 1.063115 0.481286 5 1 0 -0.220497 1.015528 -1.501146 6 1 0 -1.107187 2.025252 -0.393803 7 6 0 1.620379 -0.048900 0.299652 8 1 0 1.105550 2.027185 0.401161 9 1 0 0.228024 1.000376 1.498546 10 1 0 2.442486 -0.004199 0.995535 11 6 0 -1.592521 -1.017304 0.586409 12 1 0 -2.363652 -1.764055 0.619963 13 1 0 -0.802594 -1.127189 1.302540 14 6 0 1.576195 -1.040513 -0.571550 15 1 0 0.756900 -1.177741 -1.248176 16 1 0 2.351453 -1.782501 -0.615200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1106792 2.7296771 2.1947541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1917745399 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686635109 A.U. after 12 cycles Convg = 0.9615D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003740342 -0.002107747 -0.001284438 2 6 0.003424415 -0.002826808 -0.002770737 3 1 -0.001943176 0.000619626 0.001657213 4 6 -0.004967935 0.000254366 -0.001237775 5 1 0.002035805 0.001157040 0.000796928 6 1 -0.001584279 -0.001347704 -0.002796325 7 6 0.001675378 -0.000245090 -0.004260624 8 1 -0.000296404 -0.002258509 -0.002940362 9 1 -0.000880270 0.000531012 0.002332469 10 1 0.002375825 0.000558509 0.000233109 11 6 0.003915138 0.002999436 0.001701194 12 1 0.000680643 0.000702597 0.000068015 13 1 -0.000443379 0.000968570 0.001233899 14 6 -0.001606263 0.000751975 0.005412976 15 1 0.001589355 0.000407659 0.000837121 16 1 -0.000234512 -0.000164930 0.001017339 ------------------------------------------------------------------- Cartesian Forces: Max 0.005412976 RMS 0.002111874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007085609 RMS 0.001955447 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -2.24D-03 DEPred=-2.68D-03 R= 8.36D-01 SS= 1.41D+00 RLast= 3.81D-01 DXNew= 4.2426D-01 1.1420D+00 Trust test= 8.36D-01 RLast= 3.81D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00911 0.01268 0.02051 Eigenvalues --- 0.02681 0.02686 0.02688 0.02941 0.03516 Eigenvalues --- 0.05105 0.05212 0.07444 0.09862 0.09983 Eigenvalues --- 0.13203 0.14884 0.15712 0.15996 0.16000 Eigenvalues --- 0.16001 0.16038 0.16408 0.21562 0.22007 Eigenvalues --- 0.22017 0.26060 0.28517 0.28614 0.36420 Eigenvalues --- 0.37111 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37792 0.53931 Eigenvalues --- 0.62738 1.08590 RFO step: Lambda=-1.27728263D-03 EMin= 2.36565645D-03 Quartic linear search produced a step of -0.29330. Iteration 1 RMS(Cart)= 0.06119585 RMS(Int)= 0.00254513 Iteration 2 RMS(Cart)= 0.00289397 RMS(Int)= 0.00029590 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00029590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86680 -0.00100 -0.00240 -0.00388 -0.00628 2.86052 R2 2.03743 -0.00072 -0.00151 0.00068 -0.00083 2.03659 R3 2.49507 -0.00671 -0.00272 -0.00816 -0.01088 2.48419 R4 2.90928 0.00116 -0.00086 0.00248 0.00162 2.91090 R5 2.05152 0.00156 -0.00075 0.00504 0.00429 2.05581 R6 2.06092 -0.00277 -0.00326 -0.00107 -0.00433 2.05659 R7 2.86927 -0.00188 -0.00447 -0.00448 -0.00895 2.86032 R8 2.06040 -0.00273 -0.00327 -0.00101 -0.00428 2.05612 R9 2.05197 0.00152 -0.00078 0.00502 0.00425 2.05621 R10 2.03715 -0.00065 -0.00124 0.00059 -0.00064 2.03650 R11 2.49576 -0.00709 -0.00312 -0.00834 -0.01146 2.48430 R12 2.02950 -0.00027 -0.00062 0.00032 -0.00030 2.02920 R13 2.02554 -0.00020 0.00093 -0.00054 0.00039 2.02593 R14 2.02465 -0.00005 0.00185 -0.00096 0.00089 2.02554 R15 2.02957 -0.00029 -0.00065 0.00030 -0.00034 2.02923 A1 1.98463 0.00038 0.00790 -0.00901 -0.00141 1.98322 A2 2.22319 0.00011 -0.01342 0.01507 0.00136 2.22455 A3 2.07508 -0.00045 0.00479 -0.00512 -0.00062 2.07446 A4 2.03532 0.00201 -0.01445 0.02152 0.00688 2.04220 A5 1.87740 0.00180 0.01337 0.01624 0.02890 1.90630 A6 1.90373 -0.00379 -0.00997 -0.02793 -0.03722 1.86651 A7 1.89384 -0.00048 0.01575 0.00401 0.01897 1.91280 A8 1.89051 0.00035 -0.00733 -0.00754 -0.01434 1.87617 A9 1.85503 -0.00003 0.00303 -0.00855 -0.00533 1.84969 A10 2.03579 0.00175 -0.01684 0.02216 0.00515 2.04094 A11 1.88781 0.00086 -0.00588 -0.00585 -0.01111 1.87670 A12 1.89522 -0.00055 0.01680 0.00289 0.01889 1.91412 A13 1.90668 -0.00409 -0.01086 -0.02918 -0.03930 1.86738 A14 1.87653 0.00198 0.01443 0.01586 0.02954 1.90608 A15 1.85361 -0.00008 0.00281 -0.00822 -0.00521 1.84841 A16 1.98623 -0.00010 0.00745 -0.01019 -0.00308 1.98316 A17 2.22229 0.00051 -0.01439 0.01676 0.00203 2.22433 A18 2.07427 -0.00036 0.00634 -0.00542 0.00058 2.07485 A19 2.11897 -0.00091 -0.00466 0.00145 -0.00330 2.11567 A20 2.14060 -0.00006 -0.00482 0.00551 0.00059 2.14119 A21 2.02306 0.00101 0.00963 -0.00627 0.00325 2.02631 A22 2.13927 0.00015 -0.00476 0.00632 0.00141 2.14068 A23 2.11926 -0.00108 -0.00503 0.00111 -0.00408 2.11519 A24 2.02399 0.00098 0.00998 -0.00650 0.00333 2.02732 D1 -3.09090 -0.00162 -0.02836 -0.12178 -0.15040 3.04188 D2 -0.96023 0.00055 -0.00734 -0.08890 -0.09596 -1.05619 D3 1.04479 -0.00046 -0.00208 -0.10459 -0.10662 0.93816 D4 0.02445 -0.00003 0.00304 -0.07896 -0.07623 -0.05178 D5 2.15513 0.00214 0.02405 -0.04608 -0.02179 2.13334 D6 -2.12304 0.00113 0.02932 -0.06177 -0.03246 -2.15550 D7 3.14097 -0.00081 -0.01664 -0.02277 -0.03945 3.10152 D8 -0.03778 0.00045 -0.00841 0.00055 -0.00789 -0.04567 D9 -0.02806 0.00086 0.01612 0.02198 0.03813 0.01006 D10 3.07638 0.00213 0.02435 0.04530 0.06968 -3.13712 D11 1.21261 0.00548 0.02728 0.02802 0.05578 1.26839 D12 -2.91419 0.00200 -0.00179 0.00040 -0.00127 -2.91547 D13 -0.90973 0.00207 0.00715 -0.01083 -0.00357 -0.91331 D14 -0.90944 0.00207 0.00754 -0.01168 -0.00402 -0.91346 D15 1.24694 -0.00141 -0.02153 -0.03931 -0.06107 1.18587 D16 -3.03179 -0.00134 -0.01259 -0.05053 -0.06337 -3.09516 D17 -2.91626 0.00217 -0.00029 0.00023 0.00007 -2.91618 D18 -0.75988 -0.00131 -0.02936 -0.02739 -0.05698 -0.81685 D19 1.24458 -0.00124 -0.02042 -0.03862 -0.05928 1.18531 D20 3.13657 -0.00134 -0.03475 -0.08801 -0.12304 3.01353 D21 -0.03562 0.00029 -0.00378 -0.04303 -0.04714 -0.08277 D22 0.98992 -0.00043 -0.00821 -0.07252 -0.08066 0.90927 D23 -2.18227 0.00121 0.02276 -0.02755 -0.00476 -2.18703 D24 -1.01448 0.00070 -0.01331 -0.05641 -0.06945 -1.08393 D25 2.09652 0.00234 0.01766 -0.01144 0.00645 2.10296 D26 -0.03670 0.00066 -0.00634 0.00327 -0.00311 -0.03981 D27 -3.13733 -0.00089 -0.01661 -0.02497 -0.04161 3.10424 D28 3.07293 0.00237 0.02603 0.05020 0.07625 -3.13401 D29 -0.02770 0.00082 0.01576 0.02196 0.03775 0.01005 Item Value Threshold Converged? Maximum Force 0.007086 0.000450 NO RMS Force 0.001955 0.000300 NO Maximum Displacement 0.176776 0.001800 NO RMS Displacement 0.060305 0.001200 NO Predicted change in Energy=-9.791712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338288 -0.417543 -1.798558 2 6 0 1.324704 -0.708791 -0.687924 3 1 0 0.481453 0.544797 -2.262116 4 6 0 1.107879 -2.003064 0.118686 5 1 0 2.334249 -0.696187 -1.093082 6 1 0 1.271563 0.124518 0.010056 7 6 0 1.434259 -3.307234 -0.576760 8 1 0 1.739211 -1.947625 1.003106 9 1 0 0.083933 -2.039144 0.485018 10 1 0 1.383897 -4.166729 0.071398 11 6 0 -0.662246 -1.171271 -2.197231 12 1 0 -1.326255 -0.848186 -2.976828 13 1 0 -0.863622 -2.136362 -1.776053 14 6 0 1.803780 -3.475668 -1.827098 15 1 0 1.881116 -2.663038 -2.521762 16 1 0 2.044682 -4.449782 -2.209404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513721 0.000000 3 H 1.077719 2.181888 0.000000 4 C 2.604222 1.540381 3.542911 0.000000 5 H 2.135229 1.087886 2.517843 2.163399 0.000000 6 H 2.106161 1.088303 2.442063 2.136632 1.737749 7 C 3.323290 2.603126 4.311195 1.513615 2.809651 8 H 3.486124 2.136845 4.296021 1.088050 2.512802 9 H 2.812296 2.164519 3.792297 1.088102 3.059062 10 H 4.318151 3.540819 5.334619 2.181712 3.782042 11 C 1.314578 2.537689 2.063285 3.031285 3.228596 12 H 2.084341 3.505153 2.391448 4.103774 4.119575 13 H 2.097482 2.830327 3.038765 2.737630 3.573085 14 C 3.391256 3.030320 4.254636 2.537502 2.923302 15 H 2.818792 2.737085 3.509511 2.829386 2.472845 16 H 4.397673 4.102229 5.233763 3.504858 3.926768 6 7 8 9 10 6 H 0.000000 7 C 3.485361 0.000000 8 H 2.344913 2.106540 0.000000 9 H 2.513461 2.135136 1.736875 0.000000 10 H 4.293154 1.077671 2.432848 2.527371 0.000000 11 C 3.207928 3.403468 4.075767 2.916238 4.278568 12 H 4.076308 4.407684 5.142541 3.923187 5.258263 13 H 3.586192 2.844205 3.812359 2.453519 3.547789 14 C 4.076730 1.314633 3.217008 3.219838 2.063529 15 H 3.814724 2.097070 3.599534 3.558067 3.038551 16 H 5.142755 2.084120 4.083420 4.112861 2.391403 11 12 13 14 15 11 C 0.000000 12 H 1.073809 0.000000 13 H 1.072074 1.820793 0.000000 14 C 3.395369 4.245311 2.985194 0.000000 15 H 2.966374 3.713220 2.892586 1.071871 0.000000 16 H 4.251616 4.992359 3.741381 1.073820 1.821202 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 -1.631216 -0.039214 -0.305882 2 6 0 -0.594105 1.048381 -0.487230 3 1 0 -2.488464 0.069619 -0.949901 4 6 0 0.599239 1.046477 0.486782 5 1 0 -0.228866 1.027774 -1.511764 6 1 0 -1.109118 2.000143 -0.371840 7 6 0 1.636764 -0.039296 0.297912 8 1 0 1.112788 1.999479 0.377660 9 1 0 0.235311 1.019504 1.511864 10 1 0 2.506865 0.081461 0.922185 11 6 0 -1.609222 -1.028642 0.559372 12 1 0 -2.421378 -1.727954 0.625934 13 1 0 -0.790107 -1.191758 1.231522 14 6 0 1.599138 -1.041679 -0.551836 15 1 0 0.767601 -1.214623 -1.205705 16 1 0 2.411789 -1.739807 -0.624667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120926 2.6842284 2.1614995 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0523630425 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687261474 A.U. after 11 cycles Convg = 0.4522D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496792 0.002712888 0.001618089 2 6 0.000234784 -0.000056023 0.000214948 3 1 0.000535731 -0.000850548 -0.000966120 4 6 -0.000316876 0.000209927 0.000150921 5 1 -0.000711359 -0.001036181 0.000078334 6 1 0.000480030 -0.000094848 -0.000211881 7 6 0.001931587 -0.000407774 0.002354061 8 1 -0.000351935 0.000121938 0.000061085 9 1 0.000372729 0.000492786 -0.001171599 10 1 -0.001333479 -0.000212763 -0.000798406 11 6 -0.002502904 -0.000940825 0.000145361 12 1 0.000336838 0.000154100 -0.000150414 13 1 0.000622826 0.000060813 -0.000038571 14 6 0.002088984 -0.000128979 -0.001717024 15 1 -0.000591948 0.000065634 0.000239774 16 1 -0.000298216 -0.000090142 0.000191442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712888 RMS 0.000954217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001604011 RMS 0.000677711 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 Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -6.26D-04 DEPred=-9.79D-04 R= 6.40D-01 SS= 1.41D+00 RLast= 3.47D-01 DXNew= 7.1352D-01 1.0400D+00 Trust test= 6.40D-01 RLast= 3.47D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.01271 0.01357 0.02209 Eigenvalues --- 0.02681 0.02681 0.02684 0.02984 0.03452 Eigenvalues --- 0.05177 0.05204 0.07063 0.09942 0.10139 Eigenvalues --- 0.13254 0.14099 0.15778 0.15992 0.15996 Eigenvalues --- 0.16000 0.16027 0.16336 0.21625 0.22007 Eigenvalues --- 0.22017 0.25630 0.28519 0.28717 0.36504 Eigenvalues --- 0.37139 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37259 0.37487 0.53930 Eigenvalues --- 0.64147 0.86609 RFO step: Lambda=-3.77864903D-04 EMin= 2.30448704D-03 Quartic linear search produced a step of -0.27232. Iteration 1 RMS(Cart)= 0.03192289 RMS(Int)= 0.00054054 Iteration 2 RMS(Cart)= 0.00065519 RMS(Int)= 0.00005400 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00005400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86052 0.00075 0.00171 -0.00319 -0.00148 2.85904 R2 2.03659 -0.00027 0.00023 -0.00084 -0.00062 2.03598 R3 2.48419 0.00160 0.00296 -0.00221 0.00075 2.48494 R4 2.91090 -0.00061 -0.00044 -0.00286 -0.00330 2.90760 R5 2.05581 -0.00070 -0.00117 0.00032 -0.00085 2.05496 R6 2.05659 -0.00023 0.00118 -0.00256 -0.00138 2.05522 R7 2.86032 0.00093 0.00244 -0.00384 -0.00141 2.85891 R8 2.05612 -0.00015 0.00117 -0.00232 -0.00116 2.05496 R9 2.05621 -0.00076 -0.00116 0.00015 -0.00100 2.05521 R10 2.03650 -0.00025 0.00018 -0.00087 -0.00069 2.03581 R11 2.48430 0.00158 0.00312 -0.00238 0.00074 2.48503 R12 2.02920 -0.00005 0.00008 -0.00034 -0.00026 2.02895 R13 2.02593 -0.00019 -0.00011 0.00033 0.00023 2.02616 R14 2.02554 -0.00015 -0.00024 0.00054 0.00030 2.02584 R15 2.02923 -0.00005 0.00009 -0.00038 -0.00029 2.02894 A1 1.98322 0.00062 0.00038 0.00614 0.00647 1.98969 A2 2.22455 -0.00057 -0.00037 -0.00675 -0.00718 2.21737 A3 2.07446 -0.00004 0.00017 0.00153 0.00165 2.07611 A4 2.04220 -0.00033 -0.00187 -0.00687 -0.00860 2.03361 A5 1.90630 0.00118 -0.00787 0.00900 0.00121 1.90750 A6 1.86651 -0.00067 0.01014 -0.00443 0.00574 1.87225 A7 1.91280 -0.00110 -0.00517 0.00067 -0.00435 1.90845 A8 1.87617 0.00084 0.00391 0.00353 0.00752 1.88369 A9 1.84969 0.00012 0.00145 -0.00183 -0.00048 1.84921 A10 2.04094 0.00000 -0.00140 -0.00670 -0.00797 2.03298 A11 1.87670 0.00072 0.00303 0.00425 0.00738 1.88408 A12 1.91412 -0.00128 -0.00515 -0.00043 -0.00545 1.90867 A13 1.86738 -0.00074 0.01070 -0.00490 0.00584 1.87322 A14 1.90608 0.00113 -0.00805 0.00908 0.00110 1.90717 A15 1.84841 0.00022 0.00142 -0.00111 0.00020 1.84861 A16 1.98316 0.00058 0.00084 0.00643 0.00725 1.99041 A17 2.22433 -0.00036 -0.00055 -0.00744 -0.00800 2.21632 A18 2.07485 -0.00020 -0.00016 0.00177 0.00160 2.07645 A19 2.11567 -0.00011 0.00090 0.00073 0.00162 2.11729 A20 2.14119 -0.00042 -0.00016 -0.00211 -0.00228 2.13891 A21 2.02631 0.00053 -0.00089 0.00135 0.00045 2.02676 A22 2.14068 -0.00034 -0.00038 -0.00187 -0.00227 2.13842 A23 2.11519 -0.00010 0.00111 0.00095 0.00205 2.11724 A24 2.02732 0.00044 -0.00091 0.00089 -0.00003 2.02729 D1 3.04188 0.00102 0.04096 -0.03296 0.00803 3.04991 D2 -1.05619 0.00029 0.02613 -0.02961 -0.00355 -1.05974 D3 0.93816 0.00066 0.02904 -0.02963 -0.00051 0.93765 D4 -0.05178 0.00068 0.02076 -0.05601 -0.03525 -0.08703 D5 2.13334 -0.00005 0.00594 -0.05266 -0.04683 2.08651 D6 -2.15550 0.00032 0.00884 -0.05268 -0.04379 -2.19929 D7 3.10152 0.00039 0.01074 0.01836 0.02908 3.13060 D8 -0.04567 -0.00013 0.00215 0.00860 0.01073 -0.03494 D9 0.01006 0.00002 -0.01038 -0.00584 -0.01620 -0.00614 D10 -3.13712 -0.00050 -0.01898 -0.01560 -0.03456 3.11151 D11 1.26839 0.00142 -0.01519 0.06126 0.04606 1.31445 D12 -2.91547 0.00100 0.00035 0.05372 0.05405 -2.86141 D13 -0.91331 0.00098 0.00097 0.05447 0.05545 -0.85786 D14 -0.91346 0.00101 0.00110 0.05375 0.05486 -0.85860 D15 1.18587 0.00059 0.01663 0.04621 0.06285 1.24872 D16 -3.09516 0.00057 0.01726 0.04697 0.06425 -3.03091 D17 -2.91618 0.00098 -0.00002 0.05366 0.05363 -2.86255 D18 -0.81685 0.00056 0.01552 0.04613 0.06162 -0.75523 D19 1.18531 0.00054 0.01614 0.04688 0.06302 1.24833 D20 3.01353 0.00111 0.03351 0.01148 0.04501 3.05854 D21 -0.08277 0.00079 0.01284 -0.00886 0.00397 -0.07880 D22 0.90927 0.00076 0.02196 0.01412 0.03618 0.94544 D23 -2.18703 0.00044 0.00130 -0.00622 -0.00486 -2.19189 D24 -1.08393 0.00034 0.01891 0.01351 0.03235 -1.05158 D25 2.10296 0.00001 -0.00176 -0.00684 -0.00869 2.09428 D26 -0.03981 -0.00024 0.00085 0.00489 0.00572 -0.03409 D27 3.10424 0.00039 0.01133 0.01644 0.02776 3.13200 D28 -3.13401 -0.00060 -0.02077 -0.01649 -0.03723 3.11195 D29 0.01005 0.00004 -0.01028 -0.00493 -0.01519 -0.00514 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.097431 0.001800 NO RMS Displacement 0.031846 0.001200 NO Predicted change in Energy=-2.988662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324882 -0.411220 -1.785497 2 6 0 1.331920 -0.715279 -0.698111 3 1 0 0.474678 0.540447 -2.267853 4 6 0 1.099009 -2.001371 0.113753 5 1 0 2.330191 -0.736970 -1.128812 6 1 0 1.323121 0.123674 -0.006088 7 6 0 1.439767 -3.304723 -0.574676 8 1 0 1.704738 -1.943093 1.014984 9 1 0 0.065397 -2.032848 0.450600 10 1 0 1.338935 -4.173083 0.054902 11 6 0 -0.676124 -1.170766 -2.173100 12 1 0 -1.344761 -0.857758 -2.952666 13 1 0 -0.862251 -2.139091 -1.752023 14 6 0 1.835431 -3.462453 -1.818805 15 1 0 1.929491 -2.641800 -2.502126 16 1 0 2.062464 -4.434977 -2.213032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512940 0.000000 3 H 1.077393 2.185361 0.000000 4 C 2.595189 1.538636 3.538739 0.000000 5 H 2.135090 1.087437 2.524309 2.158353 0.000000 6 H 2.109239 1.087573 2.451354 2.140187 1.736493 7 C 3.328877 2.594627 4.310868 1.512871 2.773676 8 H 3.477547 2.140377 4.296282 1.087438 2.538068 9 H 2.774372 2.158611 3.765547 1.087570 3.050104 10 H 4.308943 3.538853 5.325364 2.185718 3.767046 11 C 1.314975 2.532844 2.064358 3.011760 3.211953 12 H 2.085519 3.502562 2.394641 4.084457 4.104425 13 H 2.096651 2.819992 3.038648 2.710466 3.542036 14 C 3.404833 3.009393 4.251647 2.532166 2.854669 15 H 2.839686 2.706113 3.506859 2.818275 2.382211 16 H 4.403703 4.082258 5.222922 3.502088 3.862961 6 7 8 9 10 6 H 0.000000 7 C 3.477183 0.000000 8 H 2.336610 2.109802 0.000000 9 H 2.537916 2.134889 1.736095 0.000000 10 H 4.297218 1.077304 2.455285 2.521722 0.000000 11 C 3.220015 3.403781 4.053255 2.859517 4.247159 12 H 4.094280 4.404097 5.120512 3.866730 5.219106 13 H 3.597811 2.836218 3.779441 2.392355 3.499617 14 C 4.050767 1.315023 3.218058 3.213563 2.064529 15 H 3.774352 2.096273 3.592878 3.544610 3.038417 16 H 5.118449 2.085530 4.093598 4.105294 2.394913 11 12 13 14 15 11 C 0.000000 12 H 1.073673 0.000000 13 H 1.072195 1.821036 0.000000 14 C 3.418371 4.264234 3.005533 0.000000 15 H 3.010221 3.755865 2.934143 1.072029 0.000000 16 H 4.261048 4.995271 3.746676 1.073667 1.821192 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 1.636042 -0.035307 0.307440 2 6 0 0.584591 1.035494 0.499332 3 1 0 2.480165 0.055512 0.970753 4 6 0 -0.585752 1.035888 -0.499517 5 1 0 0.193573 0.977611 1.512384 6 1 0 1.086586 1.997583 0.427215 7 6 0 -1.635166 -0.037146 -0.309499 8 1 0 -1.088602 1.997286 -0.426192 9 1 0 -0.194854 0.980260 -1.512885 10 1 0 -2.475978 0.048041 -0.977604 11 6 0 1.613523 -1.020776 -0.562906 12 1 0 2.419210 -1.727602 -0.626462 13 1 0 0.790739 -1.181386 -1.231362 14 6 0 -1.613403 -1.019002 0.565013 15 1 0 -0.793528 -1.173072 1.238298 16 1 0 -2.416322 -1.729128 0.626678 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2545722 2.6676580 2.1752392 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2932323050 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687562599 A.U. after 13 cycles Convg = 0.1905D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000989523 0.000467539 -0.001188486 2 6 0.000834500 0.000740739 0.000730469 3 1 -0.000326226 -0.000006226 0.000276677 4 6 -0.000364512 0.000327467 0.001206289 5 1 -0.000495830 -0.000135936 -0.000175743 6 1 0.000052909 -0.000056991 0.000165639 7 6 -0.001233708 -0.000834205 0.000319194 8 1 0.000166963 0.000145371 0.000084282 9 1 0.000314132 -0.000154756 -0.000546122 10 1 0.000408142 0.000090284 -0.000023136 11 6 -0.001695433 -0.000888503 -0.000431135 12 1 0.000035969 0.000413800 0.000135489 13 1 -0.000079996 0.000509241 0.000293991 14 6 0.000813698 -0.000472422 -0.001523633 15 1 0.000355866 -0.000056264 0.000308790 16 1 0.000224000 -0.000089137 0.000367434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695433 RMS 0.000605286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001551983 RMS 0.000604821 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 4 3 5 6 7 DE= -3.01D-04 DEPred=-2.99D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.2000D+00 6.3807D-01 Trust test= 1.01D+00 RLast= 2.13D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 0 0 Eigenvalues --- 0.00231 0.00245 0.01262 0.01381 0.02124 Eigenvalues --- 0.02680 0.02683 0.02740 0.03424 0.03508 Eigenvalues --- 0.05200 0.05217 0.06489 0.09865 0.10052 Eigenvalues --- 0.13195 0.14162 0.15311 0.15994 0.16001 Eigenvalues --- 0.16002 0.16027 0.16108 0.21911 0.21995 Eigenvalues --- 0.22005 0.26109 0.28516 0.28742 0.36610 Eigenvalues --- 0.37104 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37267 0.37591 0.53929 Eigenvalues --- 0.68309 0.79236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.29138368D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02672 -0.02672 Iteration 1 RMS(Cart)= 0.01959679 RMS(Int)= 0.00011188 Iteration 2 RMS(Cart)= 0.00016682 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85904 0.00147 -0.00004 0.00165 0.00161 2.86066 R2 2.03598 -0.00017 -0.00002 -0.00052 -0.00053 2.03544 R3 2.48494 0.00130 0.00002 0.00084 0.00086 2.48580 R4 2.90760 0.00087 -0.00009 0.00054 0.00045 2.90806 R5 2.05496 -0.00038 -0.00002 -0.00062 -0.00064 2.05432 R6 2.05522 0.00006 -0.00004 -0.00018 -0.00022 2.05499 R7 2.85891 0.00155 -0.00004 0.00167 0.00163 2.86054 R8 2.05496 0.00017 -0.00003 0.00023 0.00020 2.05516 R9 2.05521 -0.00046 -0.00003 -0.00092 -0.00094 2.05427 R10 2.03581 -0.00012 -0.00002 -0.00046 -0.00048 2.03533 R11 2.48503 0.00130 0.00002 0.00082 0.00084 2.48587 R12 2.02895 0.00000 -0.00001 -0.00006 -0.00006 2.02888 R13 2.02616 -0.00033 0.00001 -0.00032 -0.00031 2.02584 R14 2.02584 -0.00021 0.00001 0.00010 0.00011 2.02595 R15 2.02894 -0.00001 -0.00001 -0.00010 -0.00011 2.02882 A1 1.98969 -0.00038 0.00017 0.00156 0.00171 1.99140 A2 2.21737 0.00097 -0.00019 -0.00072 -0.00094 2.21644 A3 2.07611 -0.00058 0.00004 -0.00089 -0.00087 2.07523 A4 2.03361 0.00099 -0.00023 -0.00356 -0.00380 2.02981 A5 1.90750 0.00001 0.00003 -0.00271 -0.00270 1.90481 A6 1.87225 -0.00069 0.00015 0.00453 0.00468 1.87694 A7 1.90845 -0.00052 -0.00012 -0.00229 -0.00242 1.90603 A8 1.88369 -0.00008 0.00020 0.00400 0.00421 1.88790 A9 1.84921 0.00022 -0.00001 0.00066 0.00065 1.84987 A10 2.03298 0.00125 -0.00021 -0.00277 -0.00299 2.02999 A11 1.88408 -0.00015 0.00020 0.00347 0.00367 1.88775 A12 1.90867 -0.00064 -0.00015 -0.00303 -0.00319 1.90548 A13 1.87322 -0.00081 0.00016 0.00356 0.00372 1.87694 A14 1.90717 -0.00003 0.00003 -0.00252 -0.00251 1.90466 A15 1.84861 0.00031 0.00001 0.00199 0.00201 1.85061 A16 1.99041 -0.00051 0.00019 0.00188 0.00204 1.99245 A17 2.21632 0.00118 -0.00021 -0.00115 -0.00140 2.21492 A18 2.07645 -0.00068 0.00004 -0.00078 -0.00077 2.07567 A19 2.11729 -0.00037 0.00004 -0.00011 -0.00008 2.11721 A20 2.13891 0.00002 -0.00006 -0.00069 -0.00077 2.13814 A21 2.02676 0.00036 0.00001 0.00101 0.00101 2.02777 A22 2.13842 0.00011 -0.00006 -0.00042 -0.00049 2.13793 A23 2.11724 -0.00036 0.00005 0.00033 0.00037 2.11761 A24 2.02729 0.00027 0.00000 0.00027 0.00025 2.02755 D1 3.04991 0.00004 0.00021 -0.00350 -0.00330 3.04661 D2 -1.05974 0.00011 -0.00009 -0.01163 -0.01172 -1.07146 D3 0.93765 0.00001 -0.00001 -0.00983 -0.00985 0.92780 D4 -0.08703 0.00067 -0.00094 0.00939 0.00844 -0.07859 D5 2.08651 0.00073 -0.00125 0.00126 0.00002 2.08653 D6 -2.19929 0.00064 -0.00117 0.00306 0.00189 -2.19740 D7 3.13060 -0.00054 0.00078 -0.01255 -0.01177 3.11883 D8 -0.03494 0.00007 0.00029 -0.00141 -0.00112 -0.03606 D9 -0.00614 0.00011 -0.00043 0.00091 0.00047 -0.00567 D10 3.11151 0.00072 -0.00092 0.01204 0.01111 3.12262 D11 1.31445 0.00094 0.00123 0.01292 0.01416 1.32861 D12 -2.86141 0.00061 0.00144 0.01838 0.01983 -2.84158 D13 -0.85786 0.00057 0.00148 0.02102 0.02250 -0.83535 D14 -0.85860 0.00060 0.00147 0.02127 0.02273 -0.83587 D15 1.24872 0.00027 0.00168 0.02672 0.02840 1.27712 D16 -3.03091 0.00023 0.00172 0.02937 0.03107 -2.99984 D17 -2.86255 0.00065 0.00143 0.01953 0.02096 -2.84159 D18 -0.75523 0.00032 0.00165 0.02498 0.02663 -0.72860 D19 1.24833 0.00028 0.00168 0.02763 0.02931 1.27763 D20 3.05854 0.00000 0.00120 -0.00619 -0.00499 3.05355 D21 -0.07880 0.00064 0.00011 0.00915 0.00925 -0.06954 D22 0.94544 -0.00001 0.00097 -0.01159 -0.01063 0.93481 D23 -2.19189 0.00063 -0.00013 0.00374 0.00361 -2.18827 D24 -1.05158 0.00007 0.00086 -0.01454 -0.01367 -1.06525 D25 2.09428 0.00070 -0.00023 0.00080 0.00057 2.09485 D26 -0.03409 0.00002 0.00015 -0.00683 -0.00668 -0.04077 D27 3.13200 -0.00060 0.00074 -0.01600 -0.01525 3.11675 D28 3.11195 0.00069 -0.00099 0.00917 0.00817 3.12011 D29 -0.00514 0.00007 -0.00041 0.00000 -0.00041 -0.00555 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.063749 0.001800 NO RMS Displacement 0.019606 0.001200 NO Predicted change in Energy=-6.682903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324168 -0.411523 -1.788757 2 6 0 1.334667 -0.719743 -0.704569 3 1 0 0.474906 0.538611 -2.273205 4 6 0 1.091760 -2.003232 0.108938 5 1 0 2.328359 -0.757406 -1.143821 6 1 0 1.343313 0.121738 -0.015804 7 6 0 1.437758 -3.307692 -0.576672 8 1 0 1.683530 -1.944499 1.019494 9 1 0 0.052825 -2.032838 0.427468 10 1 0 1.335838 -4.176500 0.051679 11 6 0 -0.689095 -1.162286 -2.162934 12 1 0 -1.365300 -0.843148 -2.933388 13 1 0 -0.883013 -2.124637 -1.732211 14 6 0 1.853738 -3.463220 -1.814907 15 1 0 1.957238 -2.641158 -2.495255 16 1 0 2.096199 -4.433776 -2.204608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513794 0.000000 3 H 1.077110 2.187067 0.000000 4 C 2.593064 1.538877 3.537807 0.000000 5 H 2.133626 1.087098 2.527935 2.156540 0.000000 6 H 2.113382 1.087456 2.454338 2.143441 1.736557 7 C 3.331219 2.593157 4.312696 1.513734 2.760215 8 H 3.476227 2.143392 4.297497 1.087545 2.550476 9 H 2.759337 2.156118 3.752884 1.087070 3.045279 10 H 4.311117 3.538514 5.327153 2.187680 3.755599 11 C 1.315429 2.533434 2.064002 3.006665 3.210536 12 H 2.085853 3.503239 2.394046 4.079054 4.105242 13 H 2.096483 2.819198 3.038010 2.702646 3.539552 14 C 3.413667 3.004822 4.257448 2.532460 2.827906 15 H 2.852601 2.699257 3.515330 2.817415 2.347899 16 H 4.414923 4.077265 5.230481 3.502705 3.833389 6 7 8 9 10 6 H 0.000000 7 C 3.476274 0.000000 8 H 2.336007 2.113397 0.000000 9 H 2.550303 2.133445 1.737094 0.000000 10 H 4.298774 1.077052 2.457515 2.526385 0.000000 11 C 3.223285 3.412110 4.045869 2.831694 4.253275 12 H 4.096325 4.414206 5.112105 3.836899 5.226663 13 H 3.598441 2.849713 3.767157 2.355511 3.509373 14 C 4.043418 1.315467 3.220142 3.212090 2.064251 15 H 3.762735 2.096446 3.593566 3.541066 3.038139 16 H 5.109835 2.086093 4.094097 4.107031 2.394822 11 12 13 14 15 11 C 0.000000 12 H 1.073639 0.000000 13 H 1.072030 1.821440 0.000000 14 C 3.446943 4.298602 3.047695 0.000000 15 H 3.049685 3.803164 2.985976 1.072088 0.000000 16 H 4.296772 5.040407 3.798813 1.073608 1.821336 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 1.635088 -0.038165 0.318647 2 6 0 0.578334 1.029268 0.506874 3 1 0 2.473920 0.050455 0.988479 4 6 0 -0.579086 1.029190 -0.507286 5 1 0 0.172528 0.955580 1.512695 6 1 0 1.075157 1.995170 0.454327 7 6 0 -1.634103 -0.040251 -0.321205 8 1 0 -1.077492 1.994273 -0.452882 9 1 0 -0.172640 0.957464 -1.512959 10 1 0 -2.470210 0.043414 -0.994975 11 6 0 1.627499 -1.012292 -0.565305 12 1 0 2.439775 -1.711161 -0.632323 13 1 0 0.815011 -1.164498 -1.247906 14 6 0 -1.627875 -1.009820 0.567811 15 1 0 -0.816607 -1.157884 1.252861 16 1 0 -2.438587 -1.710394 0.635464 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2769708 2.6446069 2.1756774 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2004078216 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687635719 A.U. after 10 cycles Convg = 0.4723D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062908 0.000695700 -0.000167757 2 6 0.001346029 -0.000075233 -0.000238740 3 1 0.000095945 -0.000016849 -0.000019784 4 6 -0.001361277 0.000232859 0.000621849 5 1 -0.000121419 0.000259380 0.000036812 6 1 -0.000402833 -0.000115707 0.000020743 7 6 0.000461717 -0.000373477 0.000235665 8 1 0.000216213 -0.000078506 -0.000289158 9 1 0.000196324 -0.000127546 0.000218543 10 1 -0.000050014 0.000044319 0.000087887 11 6 -0.001296312 -0.000248662 0.000160653 12 1 0.000280045 0.000154296 -0.000144589 13 1 -0.000008166 0.000170202 -0.000037203 14 6 0.000809734 -0.000213414 -0.000874939 15 1 0.000174932 -0.000153683 0.000175623 16 1 -0.000278010 -0.000153680 0.000214395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361277 RMS 0.000438598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001333380 RMS 0.000506686 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 DE= -7.31D-05 DEPred=-6.68D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 8.30D-02 DXNew= 1.2000D+00 2.4910D-01 Trust test= 1.09D+00 RLast= 8.30D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00240 0.00305 0.01130 0.01267 0.02057 Eigenvalues --- 0.02681 0.02683 0.02851 0.03530 0.04121 Eigenvalues --- 0.05194 0.05207 0.05418 0.09832 0.10036 Eigenvalues --- 0.13165 0.14375 0.15065 0.15998 0.15999 Eigenvalues --- 0.16002 0.16052 0.16380 0.21941 0.21995 Eigenvalues --- 0.22149 0.26102 0.28519 0.28839 0.36669 Eigenvalues --- 0.37014 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37271 0.37752 0.53918 Eigenvalues --- 0.59174 0.74094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.85983429D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09453 -0.01737 -0.07717 Iteration 1 RMS(Cart)= 0.01438068 RMS(Int)= 0.00006542 Iteration 2 RMS(Cart)= 0.00009527 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86066 0.00096 0.00004 0.00103 0.00107 2.86172 R2 2.03544 0.00001 -0.00010 -0.00005 -0.00015 2.03529 R3 2.48580 0.00075 0.00014 0.00073 0.00087 2.48667 R4 2.90806 0.00087 -0.00021 0.00161 0.00140 2.90945 R5 2.05432 -0.00013 -0.00013 -0.00003 -0.00016 2.05416 R6 2.05499 -0.00008 -0.00013 -0.00032 -0.00045 2.05455 R7 2.86054 0.00106 0.00005 0.00102 0.00106 2.86160 R8 2.05516 -0.00013 -0.00007 -0.00024 -0.00031 2.05485 R9 2.05427 -0.00012 -0.00017 -0.00014 -0.00031 2.05396 R10 2.03533 0.00002 -0.00010 0.00000 -0.00010 2.03523 R11 2.48587 0.00074 0.00014 0.00066 0.00079 2.48666 R12 2.02888 -0.00003 -0.00003 -0.00008 -0.00010 2.02878 R13 2.02584 -0.00017 -0.00001 0.00004 0.00003 2.02587 R14 2.02595 -0.00021 0.00003 0.00024 0.00027 2.02622 R15 2.02882 0.00000 -0.00003 -0.00005 -0.00008 2.02874 A1 1.99140 -0.00056 0.00066 -0.00107 -0.00042 1.99098 A2 2.21644 0.00100 -0.00064 0.00141 0.00075 2.21719 A3 2.07523 -0.00044 0.00004 -0.00035 -0.00032 2.07492 A4 2.02981 0.00133 -0.00102 -0.00041 -0.00144 2.02837 A5 1.90481 -0.00014 -0.00016 0.00061 0.00044 1.90525 A6 1.87694 -0.00086 0.00089 -0.00217 -0.00128 1.87565 A7 1.90603 -0.00032 -0.00056 0.00350 0.00293 1.90896 A8 1.88790 -0.00033 0.00098 -0.00170 -0.00072 1.88718 A9 1.84987 0.00022 0.00002 0.00007 0.00009 1.84996 A10 2.02999 0.00132 -0.00090 -0.00057 -0.00148 2.02851 A11 1.88775 -0.00029 0.00092 -0.00157 -0.00066 1.88709 A12 1.90548 -0.00031 -0.00072 0.00350 0.00277 1.90826 A13 1.87694 -0.00088 0.00080 -0.00291 -0.00211 1.87483 A14 1.90466 -0.00010 -0.00015 0.00133 0.00117 1.90583 A15 1.85061 0.00018 0.00021 0.00013 0.00033 1.85095 A16 1.99245 -0.00077 0.00075 -0.00151 -0.00076 1.99168 A17 2.21492 0.00133 -0.00075 0.00181 0.00105 2.21597 A18 2.07567 -0.00056 0.00005 -0.00030 -0.00025 2.07542 A19 2.11721 -0.00040 0.00012 -0.00156 -0.00144 2.11576 A20 2.13814 0.00021 -0.00025 0.00063 0.00038 2.13852 A21 2.02777 0.00019 0.00013 0.00088 0.00101 2.02878 A22 2.13793 0.00025 -0.00022 0.00081 0.00058 2.13851 A23 2.11761 -0.00045 0.00019 -0.00147 -0.00127 2.11634 A24 2.02755 0.00020 0.00002 0.00064 0.00066 2.02820 D1 3.04661 -0.00004 0.00031 0.01264 0.01295 3.05957 D2 -1.07146 0.00042 -0.00138 0.01756 0.01618 -1.05528 D3 0.92780 0.00016 -0.00097 0.01681 0.01584 0.94364 D4 -0.07859 0.00011 -0.00192 0.01400 0.01208 -0.06651 D5 2.08653 0.00057 -0.00361 0.01892 0.01530 2.10183 D6 -2.19740 0.00031 -0.00320 0.01816 0.01496 -2.18244 D7 3.11883 0.00009 0.00113 0.00393 0.00506 3.12389 D8 -0.03606 -0.00004 0.00072 0.00000 0.00072 -0.03535 D9 -0.00567 0.00025 -0.00121 0.00535 0.00414 -0.00152 D10 3.12262 0.00012 -0.00162 0.00142 -0.00020 3.12242 D11 1.32861 0.00095 0.00489 0.00414 0.00904 1.33765 D12 -2.84158 0.00047 0.00605 -0.00127 0.00478 -2.83681 D13 -0.83535 0.00036 0.00641 -0.00014 0.00627 -0.82908 D14 -0.83587 0.00040 0.00638 0.00071 0.00709 -0.82878 D15 1.27712 -0.00008 0.00753 -0.00470 0.00283 1.27995 D16 -2.99984 -0.00019 0.00790 -0.00356 0.00432 -2.99551 D17 -2.84159 0.00048 0.00612 -0.00029 0.00583 -2.83575 D18 -0.72860 0.00000 0.00727 -0.00570 0.00157 -0.72703 D19 1.27763 -0.00011 0.00763 -0.00456 0.00307 1.28070 D20 3.05355 -0.00004 0.00300 0.00772 0.01073 3.06427 D21 -0.06954 0.00007 0.00118 0.00736 0.00854 -0.06100 D22 0.93481 0.00013 0.00179 0.01241 0.01419 0.94901 D23 -2.18827 0.00025 -0.00003 0.01205 0.01201 -2.17626 D24 -1.06525 0.00044 0.00120 0.01311 0.01432 -1.05093 D25 2.09485 0.00055 -0.00062 0.01275 0.01214 2.10698 D26 -0.04077 0.00011 -0.00019 0.00294 0.00275 -0.03802 D27 3.11675 0.00013 0.00070 0.00461 0.00531 3.12205 D28 3.12011 0.00023 -0.00210 0.00258 0.00048 3.12059 D29 -0.00555 0.00025 -0.00121 0.00424 0.00303 -0.00252 Item Value Threshold Converged? Maximum Force 0.001333 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.059009 0.001800 NO RMS Displacement 0.014370 0.001200 NO Predicted change in Energy=-3.655538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321341 -0.411580 -1.790637 2 6 0 1.334513 -0.722132 -0.708822 3 1 0 0.481164 0.532153 -2.284419 4 6 0 1.088411 -2.005459 0.105381 5 1 0 2.327296 -0.759730 -1.149925 6 1 0 1.344447 0.118885 -0.019881 7 6 0 1.440157 -3.309786 -0.578797 8 1 0 1.678773 -1.946306 1.016625 9 1 0 0.049150 -2.036950 0.422105 10 1 0 1.326022 -4.179335 0.046330 11 6 0 -0.703081 -1.153430 -2.153650 12 1 0 -1.375840 -0.833342 -2.926646 13 1 0 -0.906993 -2.109588 -1.713802 14 6 0 1.871585 -3.465139 -1.812203 15 1 0 1.988464 -2.642597 -2.490023 16 1 0 2.111481 -4.436973 -2.200186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514359 0.000000 3 H 1.077031 2.187222 0.000000 4 C 2.593015 1.539617 3.538271 0.000000 5 H 2.134379 1.087016 2.522744 2.159275 0.000000 6 H 2.112751 1.087220 2.458491 2.143380 1.736363 7 C 3.334652 2.593071 4.311532 1.514296 2.759708 8 H 3.475446 2.143429 4.298130 1.087379 2.553916 9 H 2.759011 2.158680 3.756620 1.086909 3.048364 10 H 4.310431 3.538726 5.323936 2.187621 3.758627 11 C 1.315888 2.534824 2.064152 3.006429 3.216465 12 H 2.085383 3.503872 2.392801 4.079163 4.107964 13 H 2.097126 2.821235 3.038318 2.702204 3.549746 14 C 3.424609 3.004993 4.258474 2.534000 2.822326 15 H 2.871563 2.699725 3.520406 2.819958 2.335777 16 H 4.424491 4.077731 5.230415 3.503509 3.830371 6 7 8 9 10 6 H 0.000000 7 C 3.475245 0.000000 8 H 2.334766 2.112199 0.000000 9 H 2.553580 2.134669 1.737050 0.000000 10 H 4.298770 1.076999 2.460147 2.522186 0.000000 11 C 3.219336 3.423960 4.043826 2.825061 4.255969 12 H 4.093407 4.424365 5.110649 3.833197 5.228223 13 H 3.592275 2.870161 3.764051 2.341278 3.516856 14 C 4.041723 1.315886 3.216567 3.217627 2.064427 15 H 3.760604 2.097277 3.588497 3.550808 3.038664 16 H 5.108612 2.085697 4.091276 4.109711 2.393774 11 12 13 14 15 11 C 0.000000 12 H 1.073584 0.000000 13 H 1.072047 1.821980 0.000000 14 C 3.476994 4.325980 3.093169 0.000000 15 H 3.094378 3.844812 3.044715 1.072230 0.000000 16 H 4.324994 5.067080 3.842457 1.073565 1.821792 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 1.635025 -0.040641 0.327081 2 6 0 0.574492 1.024460 0.511770 3 1 0 2.462538 0.039943 1.011714 4 6 0 -0.575265 1.024245 -0.512184 5 1 0 0.163674 0.948707 1.515310 6 1 0 1.070490 1.990731 0.463253 7 6 0 -1.634501 -0.042271 -0.328739 8 1 0 -1.073175 1.989619 -0.461858 9 1 0 -0.163670 0.950322 -1.515426 10 1 0 -2.460122 0.034724 -1.016015 11 6 0 1.642677 -1.004588 -0.568637 12 1 0 2.455115 -1.703992 -0.626617 13 1 0 0.841933 -1.149304 -1.266597 14 6 0 -1.642521 -1.003205 0.570205 15 1 0 -0.842414 -1.144941 1.269787 16 1 0 -2.453810 -1.703805 0.629474 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2902832 2.6212477 2.1717164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0124168040 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687683544 A.U. after 10 cycles Convg = 0.3545D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116684 0.000148830 -0.000323080 2 6 0.000254183 -0.000126978 0.000024729 3 1 0.000085733 0.000033926 -0.000069905 4 6 -0.000110915 0.000185251 0.000128225 5 1 -0.000221898 0.000037968 0.000144119 6 1 -0.000274269 0.000076062 0.000153463 7 6 0.000008884 -0.000255500 -0.000268247 8 1 0.000164430 0.000032860 -0.000036576 9 1 0.000235152 -0.000027710 0.000050774 10 1 -0.000030587 -0.000031843 0.000075294 11 6 -0.000313633 0.000018027 0.000095090 12 1 0.000026020 0.000126503 0.000039407 13 1 -0.000009098 0.000125924 -0.000083147 14 6 0.000264331 -0.000040717 -0.000281239 15 1 0.000056104 -0.000221515 0.000193552 16 1 -0.000017753 -0.000081087 0.000157540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323080 RMS 0.000153284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001228940 RMS 0.000343005 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 DE= -4.78D-05 DEPred=-3.66D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 5.07D-02 DXNew= 1.2000D+00 1.5206D-01 Trust test= 1.31D+00 RLast= 5.07D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00238 0.00294 0.01155 0.01267 0.02025 Eigenvalues --- 0.02683 0.02697 0.02847 0.03541 0.04201 Eigenvalues --- 0.05187 0.05234 0.05290 0.09823 0.10072 Eigenvalues --- 0.13196 0.14461 0.15022 0.15997 0.16000 Eigenvalues --- 0.16007 0.16063 0.16234 0.21843 0.21996 Eigenvalues --- 0.22045 0.26541 0.28518 0.28935 0.36491 Eigenvalues --- 0.36879 0.37227 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37380 0.37890 0.45351 Eigenvalues --- 0.53941 0.73525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.43401148D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70749 -0.63074 -0.17039 0.09364 Iteration 1 RMS(Cart)= 0.01696885 RMS(Int)= 0.00011038 Iteration 2 RMS(Cart)= 0.00016824 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86172 0.00056 0.00102 -0.00026 0.00076 2.86248 R2 2.03529 0.00007 -0.00009 0.00031 0.00022 2.03552 R3 2.48667 0.00006 0.00061 -0.00066 -0.00005 2.48661 R4 2.90945 0.00029 0.00133 -0.00114 0.00019 2.90964 R5 2.05416 -0.00026 -0.00008 -0.00069 -0.00077 2.05339 R6 2.05455 0.00015 -0.00020 0.00049 0.00029 2.05483 R7 2.86160 0.00066 0.00101 0.00000 0.00101 2.86261 R8 2.05485 0.00006 -0.00010 0.00021 0.00011 2.05496 R9 2.05396 -0.00021 -0.00019 -0.00053 -0.00072 2.05324 R10 2.03523 0.00007 -0.00004 0.00029 0.00024 2.03548 R11 2.48666 0.00007 0.00056 -0.00067 -0.00011 2.48656 R12 2.02878 -0.00001 -0.00005 -0.00001 -0.00007 2.02871 R13 2.02587 -0.00014 -0.00002 -0.00005 -0.00007 2.02580 R14 2.02622 -0.00029 0.00017 -0.00050 -0.00033 2.02589 R15 2.02874 0.00001 -0.00004 0.00003 -0.00001 2.02873 A1 1.99098 -0.00034 -0.00077 -0.00024 -0.00101 1.98997 A2 2.21719 0.00061 0.00113 0.00010 0.00124 2.21843 A3 2.07492 -0.00027 -0.00045 0.00016 -0.00027 2.07464 A4 2.02837 0.00123 -0.00050 0.00251 0.00201 2.03038 A5 1.90525 -0.00022 -0.00001 -0.00012 -0.00012 1.90513 A6 1.87565 -0.00058 -0.00108 -0.00074 -0.00183 1.87383 A7 1.90896 -0.00042 0.00230 -0.00182 0.00048 1.90944 A8 1.88718 -0.00031 -0.00089 -0.00050 -0.00139 1.88579 A9 1.84996 0.00022 0.00016 0.00055 0.00071 1.85067 A10 2.02851 0.00122 -0.00053 0.00250 0.00197 2.03048 A11 1.88709 -0.00033 -0.00088 -0.00032 -0.00120 1.88589 A12 1.90826 -0.00036 0.00223 -0.00150 0.00073 1.90899 A13 1.87483 -0.00051 -0.00175 0.00055 -0.00121 1.87362 A14 1.90583 -0.00027 0.00053 -0.00097 -0.00043 1.90540 A15 1.85095 0.00016 0.00037 -0.00045 -0.00008 1.85087 A16 1.99168 -0.00050 -0.00106 -0.00066 -0.00172 1.98996 A17 2.21597 0.00090 0.00138 0.00098 0.00237 2.21835 A18 2.07542 -0.00040 -0.00039 -0.00031 -0.00070 2.07472 A19 2.11576 -0.00019 -0.00118 -0.00006 -0.00123 2.11453 A20 2.13852 0.00014 0.00042 0.00025 0.00067 2.13919 A21 2.02878 0.00005 0.00075 -0.00016 0.00059 2.02937 A22 2.13851 0.00015 0.00059 0.00019 0.00077 2.13929 A23 2.11634 -0.00025 -0.00107 -0.00045 -0.00152 2.11482 A24 2.02820 0.00011 0.00049 0.00029 0.00078 2.02898 D1 3.05957 0.00001 0.00816 0.01398 0.02214 3.08170 D2 -1.05528 0.00018 0.01088 0.01332 0.02420 -1.03108 D3 0.94364 0.00004 0.01050 0.01352 0.02401 0.96765 D4 -0.06651 0.00012 0.01249 0.01254 0.02504 -0.04147 D5 2.10183 0.00030 0.01521 0.01189 0.02710 2.12893 D6 -2.18244 0.00015 0.01483 0.01208 0.02691 -2.15552 D7 3.12389 -0.00012 -0.00005 -0.00411 -0.00416 3.11973 D8 -0.03535 -0.00006 -0.00058 -0.00167 -0.00225 -0.03759 D9 -0.00152 0.00000 0.00448 -0.00560 -0.00112 -0.00265 D10 3.12242 0.00006 0.00395 -0.00316 0.00078 3.12321 D11 1.33765 0.00036 0.00317 -0.01049 -0.00733 1.33032 D12 -2.83681 0.00026 -0.00016 -0.00833 -0.00850 -2.84530 D13 -0.82908 0.00009 0.00097 -0.00983 -0.00886 -0.83794 D14 -0.82878 0.00007 0.00162 -0.01072 -0.00909 -0.83787 D15 1.27995 -0.00002 -0.00170 -0.00856 -0.01026 1.26969 D16 -2.99551 -0.00020 -0.00057 -0.01005 -0.01062 -3.00613 D17 -2.83575 0.00020 0.00071 -0.01014 -0.00943 -2.84518 D18 -0.72703 0.00010 -0.00261 -0.00798 -0.01060 -0.73762 D19 1.28070 -0.00007 -0.00148 -0.00947 -0.01095 1.26975 D20 3.06427 -0.00001 0.00299 0.01833 0.02133 3.08560 D21 -0.06100 0.00010 0.00638 0.01781 0.02420 -0.03680 D22 0.94901 0.00000 0.00584 0.01667 0.02250 0.97151 D23 -2.17626 0.00011 0.00923 0.01615 0.02538 -2.15089 D24 -1.05093 0.00021 0.00605 0.01739 0.02344 -1.02749 D25 2.10698 0.00032 0.00944 0.01687 0.02632 2.13330 D26 -0.03802 0.00001 0.00090 -0.00095 -0.00005 -0.03807 D27 3.12205 -0.00008 -0.00002 -0.00261 -0.00263 3.11943 D28 3.12059 0.00013 0.00445 -0.00149 0.00296 3.12355 D29 -0.00252 0.00004 0.00354 -0.00316 0.00038 -0.00214 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.072533 0.001800 NO RMS Displacement 0.016970 0.001200 NO Predicted change in Energy=-2.335849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319484 -0.413644 -1.795489 2 6 0 1.331031 -0.722642 -0.711148 3 1 0 0.490943 0.521774 -2.301299 4 6 0 1.089655 -2.007707 0.101916 5 1 0 2.324944 -0.753964 -1.149177 6 1 0 1.333413 0.117390 -0.020701 7 6 0 1.438780 -3.312479 -0.583932 8 1 0 1.685397 -1.948996 1.009752 9 1 0 0.052717 -2.040608 0.424743 10 1 0 1.307064 -4.182923 0.036700 11 6 0 -0.716827 -1.144824 -2.146090 12 1 0 -1.387493 -0.822681 -2.920000 13 1 0 -0.933930 -2.092324 -1.694078 14 6 0 1.888953 -3.468862 -1.810429 15 1 0 2.026847 -2.646223 -2.483895 16 1 0 2.125914 -4.442595 -2.195425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514761 0.000000 3 H 1.077149 2.186984 0.000000 4 C 2.595061 1.539716 3.540081 0.000000 5 H 2.134339 1.086607 2.513653 2.159408 0.000000 6 H 2.111852 1.087371 2.464632 2.142542 1.736620 7 C 3.335257 2.595197 4.306883 1.514829 2.766006 8 H 3.477412 2.142665 4.300521 1.087437 2.549136 9 H 2.765431 2.159021 3.766849 1.086527 3.048884 10 H 4.305774 3.540253 5.316622 2.187027 3.768308 11 C 1.315860 2.535945 2.064061 3.010229 3.224745 12 H 2.084612 3.504198 2.391416 4.083201 4.113724 13 H 2.097451 2.823513 3.038501 2.706964 3.564883 14 C 3.434794 3.010219 4.256826 2.535925 2.828076 15 H 2.893683 2.706835 3.525415 2.823553 2.334733 16 H 4.433461 4.083254 5.227743 3.504324 3.839303 6 7 8 9 10 6 H 0.000000 7 C 3.477403 0.000000 8 H 2.335739 2.111808 0.000000 9 H 2.548638 2.134538 1.736742 0.000000 10 H 4.300776 1.077128 2.465846 2.512663 0.000000 11 C 3.211533 3.433032 4.046815 2.829101 4.253322 12 H 4.085706 4.432170 5.114116 3.839904 5.224360 13 H 3.581043 2.889802 3.767242 2.337852 3.519695 14 C 4.046350 1.315829 3.210116 3.226092 2.064065 15 H 3.766395 2.097517 3.578866 3.567091 3.038574 16 H 5.113799 2.084760 4.084758 4.114969 2.391720 11 12 13 14 15 11 C 0.000000 12 H 1.073548 0.000000 13 H 1.072010 1.822251 0.000000 14 C 3.507693 4.355287 3.142780 0.000000 15 H 3.145800 3.895280 3.113971 1.072057 0.000000 16 H 4.354182 5.096353 3.890728 1.073558 1.822081 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 1.633624 -0.046222 0.336489 2 6 0 0.573977 1.021685 0.513190 3 1 0 2.447793 0.023683 1.038267 4 6 0 -0.573445 1.021795 -0.513527 5 1 0 0.161142 0.951883 1.515890 6 1 0 1.073332 1.986173 0.460427 7 6 0 -1.632796 -0.046635 -0.337630 8 1 0 -1.073353 1.986036 -0.460127 9 1 0 -0.160158 0.952864 -1.516017 10 1 0 -2.445030 0.021212 -1.041816 11 6 0 1.657342 -0.998535 -0.571269 12 1 0 2.470628 -1.697472 -0.621845 13 1 0 0.871022 -1.132793 -1.287426 14 6 0 -1.658630 -0.996572 0.572512 15 1 0 -0.874370 -1.128574 1.291412 16 1 0 -2.471442 -1.696109 0.622647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2969170 2.5991103 2.1659342 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7992972229 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687712924 A.U. after 10 cycles Convg = 0.4435D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032269 -0.000011304 -0.000140416 2 6 -0.000067265 -0.000209912 -0.000003436 3 1 0.000035193 -0.000009021 -0.000002538 4 6 0.000073372 0.000091164 -0.000228386 5 1 -0.000022612 0.000033322 0.000081836 6 1 -0.000059616 0.000073883 0.000118197 7 6 -0.000084494 -0.000048215 0.000002261 8 1 0.000095598 0.000040129 0.000049967 9 1 0.000029766 -0.000004225 0.000057786 10 1 -0.000041602 -0.000001373 0.000011449 11 6 -0.000111157 0.000116645 0.000157000 12 1 -0.000008384 -0.000042227 -0.000029285 13 1 0.000034882 0.000029134 -0.000090384 14 6 0.000199450 0.000032777 -0.000010230 15 1 -0.000084508 -0.000082006 0.000034481 16 1 -0.000020893 -0.000008771 -0.000008304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228386 RMS 0.000081259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000323615 RMS 0.000081525 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 DE= -2.94D-05 DEPred=-2.34D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 8.99D-02 DXNew= 1.2000D+00 2.6959D-01 Trust test= 1.26D+00 RLast= 8.99D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00214 0.00247 0.01176 0.01267 0.01942 Eigenvalues --- 0.02682 0.02693 0.02858 0.03530 0.04461 Eigenvalues --- 0.05092 0.05217 0.05264 0.09841 0.10098 Eigenvalues --- 0.13196 0.14202 0.15230 0.15976 0.15999 Eigenvalues --- 0.16004 0.16035 0.16140 0.22002 0.22035 Eigenvalues --- 0.22203 0.26227 0.28515 0.28989 0.36583 Eigenvalues --- 0.36986 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37242 0.37357 0.37898 0.42115 Eigenvalues --- 0.53935 0.74639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.04989785D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34976 -0.41237 -0.01235 0.06779 0.00717 Iteration 1 RMS(Cart)= 0.00579491 RMS(Int)= 0.00001717 Iteration 2 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86248 0.00010 0.00009 0.00011 0.00019 2.86268 R2 2.03552 0.00000 0.00013 -0.00012 0.00001 2.03552 R3 2.48661 0.00000 -0.00014 0.00017 0.00003 2.48664 R4 2.90964 -0.00009 -0.00003 -0.00060 -0.00063 2.90901 R5 2.05339 -0.00005 -0.00021 0.00000 -0.00021 2.05318 R6 2.05483 0.00013 0.00015 0.00028 0.00043 2.05527 R7 2.86261 0.00007 0.00017 -0.00017 0.00000 2.86262 R8 2.05496 0.00010 0.00005 0.00027 0.00032 2.05528 R9 2.05324 -0.00001 -0.00015 0.00008 -0.00008 2.05316 R10 2.03548 0.00001 0.00013 -0.00007 0.00007 2.03555 R11 2.48656 0.00002 -0.00016 0.00022 0.00006 2.48662 R12 2.02871 0.00001 -0.00001 0.00005 0.00004 2.02875 R13 2.02580 -0.00007 0.00000 -0.00017 -0.00017 2.02563 R14 2.02589 -0.00010 -0.00014 -0.00008 -0.00023 2.02567 R15 2.02873 0.00001 0.00001 0.00000 0.00001 2.02874 A1 1.98997 -0.00008 -0.00050 0.00002 -0.00048 1.98949 A2 2.21843 0.00011 0.00051 -0.00016 0.00035 2.21878 A3 2.07464 -0.00003 -0.00002 0.00011 0.00008 2.07473 A4 2.03038 0.00032 0.00114 0.00016 0.00130 2.03168 A5 1.90513 -0.00006 0.00012 0.00018 0.00030 1.90543 A6 1.87383 -0.00010 -0.00095 0.00045 -0.00050 1.87333 A7 1.90944 -0.00011 0.00020 -0.00028 -0.00008 1.90936 A8 1.88579 -0.00011 -0.00081 -0.00014 -0.00095 1.88483 A9 1.85067 0.00004 0.00020 -0.00041 -0.00022 1.85045 A10 2.03048 0.00032 0.00106 0.00024 0.00130 2.03178 A11 1.88589 -0.00013 -0.00071 -0.00036 -0.00107 1.88482 A12 1.90899 -0.00007 0.00036 -0.00002 0.00034 1.90933 A13 1.87362 -0.00008 -0.00061 0.00022 -0.00039 1.87323 A14 1.90540 -0.00010 -0.00004 -0.00003 -0.00007 1.90532 A15 1.85087 0.00004 -0.00020 -0.00008 -0.00028 1.85059 A16 1.98996 -0.00008 -0.00076 0.00026 -0.00050 1.98946 A17 2.21835 0.00012 0.00093 -0.00050 0.00043 2.21878 A18 2.07472 -0.00004 -0.00018 0.00022 0.00004 2.07476 A19 2.11453 0.00003 -0.00035 0.00055 0.00020 2.11473 A20 2.13919 0.00001 0.00029 -0.00030 -0.00001 2.13918 A21 2.02937 -0.00004 0.00006 -0.00030 -0.00024 2.02913 A22 2.13929 0.00000 0.00029 -0.00031 -0.00002 2.13926 A23 2.11482 0.00000 -0.00049 0.00041 -0.00008 2.11473 A24 2.02898 0.00000 0.00021 -0.00015 0.00006 2.02904 D1 3.08170 0.00000 0.00712 0.00374 0.01086 3.09256 D2 -1.03108 0.00004 0.00836 0.00363 0.01199 -1.01909 D3 0.96765 0.00001 0.00815 0.00347 0.01162 0.97927 D4 -0.04147 0.00002 0.00762 0.00613 0.01376 -0.02772 D5 2.12893 0.00007 0.00886 0.00603 0.01489 2.14382 D6 -2.15552 0.00003 0.00865 0.00587 0.01452 -2.14100 D7 3.11973 0.00002 -0.00110 0.00061 -0.00049 3.11924 D8 -0.03759 -0.00007 -0.00082 -0.00298 -0.00381 -0.04140 D9 -0.00265 0.00004 -0.00057 0.00311 0.00253 -0.00011 D10 3.12321 -0.00005 -0.00030 -0.00048 -0.00078 3.12243 D11 1.33032 0.00003 -0.00452 -0.00235 -0.00687 1.32345 D12 -2.84530 0.00004 -0.00515 -0.00218 -0.00732 -2.85263 D13 -0.83794 -0.00002 -0.00557 -0.00247 -0.00805 -0.84599 D14 -0.83787 -0.00004 -0.00572 -0.00248 -0.00820 -0.84607 D15 1.26969 -0.00003 -0.00635 -0.00231 -0.00866 1.26103 D16 -3.00613 -0.00009 -0.00678 -0.00260 -0.00938 -3.01551 D17 -2.84518 0.00003 -0.00562 -0.00176 -0.00738 -2.85256 D18 -0.73762 0.00004 -0.00624 -0.00160 -0.00784 -0.74546 D19 1.26975 -0.00003 -0.00667 -0.00189 -0.00856 1.26118 D20 3.08560 -0.00002 0.00684 0.00007 0.00691 3.09250 D21 -0.03680 -0.00001 0.00721 0.00143 0.00864 -0.02816 D22 0.97151 0.00000 0.00752 0.00021 0.00773 0.97924 D23 -2.15089 0.00001 0.00789 0.00157 0.00946 -2.14143 D24 -1.02749 0.00005 0.00810 0.00020 0.00830 -1.01919 D25 2.13330 0.00006 0.00846 0.00157 0.01003 2.14333 D26 -0.03807 -0.00007 0.00027 -0.00391 -0.00364 -0.04171 D27 3.11943 0.00001 -0.00031 -0.00007 -0.00038 3.11905 D28 3.12355 -0.00006 0.00066 -0.00249 -0.00183 3.12172 D29 -0.00214 0.00003 0.00008 0.00135 0.00143 -0.00071 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.016627 0.001800 NO RMS Displacement 0.005795 0.001200 NO Predicted change in Energy=-2.975689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320387 -0.415616 -1.798211 2 6 0 1.329305 -0.722459 -0.710671 3 1 0 0.497146 0.515901 -2.309376 4 6 0 1.090976 -2.008425 0.101235 5 1 0 2.324938 -0.749110 -1.144810 6 1 0 1.325714 0.116974 -0.019141 7 6 0 1.438018 -3.313135 -0.585794 8 1 0 1.690279 -1.949826 1.006937 9 1 0 0.055433 -2.041936 0.428317 10 1 0 1.301500 -4.183925 0.033375 11 6 0 -0.720697 -1.142427 -2.143771 12 1 0 -1.388940 -0.821836 -2.920446 13 1 0 -0.942729 -2.086279 -1.686762 14 6 0 1.893112 -3.469303 -1.810536 15 1 0 2.034329 -2.646544 -2.482975 16 1 0 2.128119 -4.443362 -2.195924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514864 0.000000 3 H 1.077153 2.186752 0.000000 4 C 2.595909 1.539382 3.540607 0.000000 5 H 2.134567 1.086496 2.509440 2.158973 0.000000 6 H 2.111735 1.087600 2.467963 2.141708 1.736572 7 C 3.333867 2.595961 4.303196 1.514832 2.770082 8 H 3.478399 2.141706 4.301314 1.087609 2.544509 9 H 2.769936 2.158949 3.772612 1.086488 3.049063 10 H 4.303190 3.540639 5.312611 2.186716 3.772732 11 C 1.315873 2.536269 2.064127 3.012004 3.229322 12 H 2.084759 3.504545 2.391708 4.085160 4.117167 13 H 2.097379 2.823986 3.038459 2.709050 3.572028 14 C 3.434912 3.012098 4.251990 2.536229 2.833570 15 H 2.895434 2.709285 3.520529 2.824049 2.339956 16 H 4.432697 4.085241 5.221804 3.504500 3.845917 6 7 8 9 10 6 H 0.000000 7 C 3.478413 0.000000 8 H 2.336109 2.111643 0.000000 9 H 2.544548 2.134458 1.736665 0.000000 10 H 4.301288 1.077164 2.467827 2.509339 0.000000 11 C 3.207482 3.435014 4.048661 2.833220 4.252054 12 H 4.082680 4.432703 5.116471 3.845656 5.221797 13 H 3.575069 2.895732 3.769265 2.339199 3.520732 14 C 4.048756 1.315863 3.207508 3.229073 2.064146 15 H 3.769568 2.097434 3.575370 3.571723 3.038520 16 H 5.116532 2.084747 4.082614 4.116979 2.391732 11 12 13 14 15 11 C 0.000000 12 H 1.073569 0.000000 13 H 1.071920 1.822058 0.000000 14 C 3.515309 4.360372 3.157542 0.000000 15 H 3.157150 3.903807 3.132209 1.071938 0.000000 16 H 4.360579 5.100008 3.904510 1.073565 1.822019 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 -1.631887 -0.048667 -0.339897 2 6 0 -0.574044 1.021801 -0.512752 3 1 0 -2.440679 0.016457 -1.048327 4 6 0 0.574013 1.021721 0.512755 5 1 0 -0.161806 0.957397 -1.515939 6 1 0 -1.075545 1.985180 -0.455551 7 6 0 1.631957 -0.048586 0.339800 8 1 0 1.075507 1.985122 0.455701 9 1 0 0.161760 0.957000 1.515906 10 1 0 2.440726 0.016567 1.048271 11 6 0 -1.661618 -0.995822 0.573085 12 1 0 -2.473345 -1.696846 0.620142 13 1 0 -0.880407 -1.125585 1.295499 14 6 0 1.661603 -0.995867 -0.573038 15 1 0 0.880129 -1.126111 -1.295108 16 1 0 2.473510 -1.696663 -0.620306 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2954443 2.5949033 2.1648808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7494987460 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=4687201. SCF Done: E(RHF) = -231.687715948 A.U. after 14 cycles Convg = 0.9038D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071341 0.000042976 0.000054970 2 6 -0.000036496 -0.000076001 -0.000026936 3 1 0.000027145 -0.000020994 -0.000028624 4 6 -0.000000688 0.000013753 -0.000073396 5 1 0.000009004 0.000002364 -0.000013220 6 1 -0.000016522 0.000025901 0.000016529 7 6 0.000070671 -0.000007093 -0.000003646 8 1 0.000011400 -0.000000839 0.000020370 9 1 -0.000011930 0.000000276 0.000024514 10 1 -0.000009785 0.000005706 -0.000009886 11 6 0.000151263 -0.000012104 -0.000062029 12 1 -0.000031531 0.000012732 0.000042218 13 1 -0.000016969 -0.000014147 0.000021439 14 6 -0.000148516 -0.000002355 0.000015688 15 1 0.000038412 0.000021753 0.000015689 16 1 0.000035881 0.000008073 0.000006318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151263 RMS 0.000043319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000074264 RMS 0.000027659 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 DE= -3.02D-06 DEPred=-2.98D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 4.57D-02 DXNew= 1.2000D+00 1.3724D-01 Trust test= 1.02D+00 RLast= 4.57D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00177 0.00247 0.01080 0.01271 0.02232 Eigenvalues --- 0.02682 0.02737 0.02842 0.03523 0.04478 Eigenvalues --- 0.05145 0.05216 0.05252 0.09856 0.10105 Eigenvalues --- 0.13194 0.14221 0.15174 0.15954 0.15999 Eigenvalues --- 0.16004 0.16035 0.16223 0.21993 0.22036 Eigenvalues --- 0.22359 0.25975 0.28548 0.28950 0.36586 Eigenvalues --- 0.36970 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37240 0.37386 0.37797 0.42684 Eigenvalues --- 0.53931 0.75538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.25716523D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.76063 0.36933 -0.20358 0.04254 0.03109 Iteration 1 RMS(Cart)= 0.00076021 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86268 -0.00006 -0.00008 -0.00004 -0.00011 2.86256 R2 2.03552 0.00000 0.00005 -0.00006 0.00000 2.03552 R3 2.48664 -0.00007 -0.00010 -0.00001 -0.00011 2.48653 R4 2.90901 -0.00003 0.00006 -0.00014 -0.00008 2.90893 R5 2.05318 0.00001 -0.00002 0.00006 0.00004 2.05322 R6 2.05527 0.00003 -0.00003 0.00012 0.00010 2.05536 R7 2.86262 -0.00004 0.00000 -0.00007 -0.00007 2.86254 R8 2.05528 0.00002 -0.00005 0.00013 0.00008 2.05536 R9 2.05316 0.00002 -0.00002 0.00008 0.00006 2.05322 R10 2.03555 -0.00001 0.00004 -0.00005 -0.00002 2.03553 R11 2.48662 -0.00006 -0.00011 0.00002 -0.00009 2.48653 R12 2.02875 -0.00001 -0.00001 0.00000 -0.00001 2.02874 R13 2.02563 0.00003 0.00004 -0.00001 0.00003 2.02567 R14 2.02567 0.00001 -0.00001 0.00002 0.00001 2.02568 R15 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 A1 1.98949 0.00003 -0.00004 0.00007 0.00003 1.98952 A2 2.21878 -0.00007 0.00005 -0.00018 -0.00013 2.21865 A3 2.07473 0.00004 -0.00001 0.00012 0.00011 2.07484 A4 2.03168 -0.00002 0.00017 -0.00006 0.00012 2.03180 A5 1.90543 -0.00001 -0.00004 0.00000 -0.00004 1.90539 A6 1.87333 0.00001 -0.00017 0.00008 -0.00009 1.87324 A7 1.90936 0.00001 -0.00006 0.00011 0.00005 1.90940 A8 1.88483 0.00000 -0.00003 -0.00003 -0.00006 1.88477 A9 1.85045 0.00000 0.00012 -0.00011 0.00001 1.85046 A10 2.03178 -0.00005 0.00015 -0.00013 0.00002 2.03180 A11 1.88482 0.00001 0.00003 -0.00010 -0.00007 1.88475 A12 1.90933 0.00002 -0.00009 0.00020 0.00010 1.90944 A13 1.87323 0.00002 -0.00002 -0.00001 -0.00003 1.87320 A14 1.90532 0.00001 -0.00005 0.00012 0.00008 1.90540 A15 1.85059 -0.00001 -0.00003 -0.00009 -0.00012 1.85047 A16 1.98946 0.00004 -0.00011 0.00016 0.00005 1.98952 A17 2.21878 -0.00007 0.00017 -0.00031 -0.00013 2.21865 A18 2.07476 0.00003 -0.00006 0.00015 0.00009 2.07485 A19 2.11473 0.00002 -0.00010 0.00020 0.00010 2.11483 A20 2.13918 0.00000 0.00009 -0.00009 0.00000 2.13917 A21 2.02913 -0.00001 0.00003 -0.00010 -0.00007 2.02906 A22 2.13926 -0.00002 0.00008 -0.00016 -0.00008 2.13918 A23 2.11473 0.00002 -0.00010 0.00020 0.00010 2.11484 A24 2.02904 0.00000 0.00003 -0.00003 0.00000 2.02904 D1 3.09256 0.00001 -0.00057 0.00191 0.00133 3.09390 D2 -1.01909 0.00001 -0.00055 0.00200 0.00145 -1.01763 D3 0.97927 0.00001 -0.00052 0.00192 0.00140 0.98067 D4 -0.02772 -0.00001 -0.00119 0.00151 0.00032 -0.02739 D5 2.14382 -0.00002 -0.00117 0.00161 0.00044 2.14426 D6 -2.14100 -0.00001 -0.00114 0.00153 0.00039 -2.14061 D7 3.11924 -0.00003 -0.00043 -0.00016 -0.00059 3.11866 D8 -0.04140 0.00003 0.00060 0.00026 0.00086 -0.04054 D9 -0.00011 -0.00006 -0.00107 -0.00057 -0.00164 -0.00175 D10 3.12243 0.00000 -0.00004 -0.00015 -0.00019 3.12224 D11 1.32345 -0.00002 -0.00041 -0.00058 -0.00100 1.32246 D12 -2.85263 -0.00002 -0.00032 -0.00076 -0.00108 -2.85371 D13 -0.84599 -0.00001 -0.00039 -0.00082 -0.00120 -0.84719 D14 -0.84607 -0.00001 -0.00045 -0.00063 -0.00107 -0.84715 D15 1.26103 0.00000 -0.00035 -0.00080 -0.00115 1.25988 D16 -3.01551 0.00000 -0.00042 -0.00086 -0.00128 -3.01679 D17 -2.85256 -0.00002 -0.00054 -0.00054 -0.00108 -2.85364 D18 -0.74546 -0.00001 -0.00044 -0.00071 -0.00116 -0.74662 D19 1.26118 -0.00001 -0.00051 -0.00077 -0.00128 1.25990 D20 3.09250 0.00000 0.00048 0.00066 0.00115 3.09365 D21 -0.02816 -0.00001 0.00016 0.00050 0.00066 -0.02750 D22 0.97924 0.00001 0.00036 0.00089 0.00125 0.98049 D23 -2.14143 -0.00001 0.00004 0.00073 0.00076 -2.14066 D24 -1.01919 0.00000 0.00043 0.00093 0.00137 -1.01783 D25 2.14333 -0.00001 0.00011 0.00077 0.00088 2.14421 D26 -0.04171 0.00004 0.00087 0.00030 0.00117 -0.04054 D27 3.11905 -0.00002 -0.00017 -0.00037 -0.00054 3.11851 D28 3.12172 0.00003 0.00053 0.00013 0.00066 3.12238 D29 -0.00071 -0.00004 -0.00050 -0.00054 -0.00105 -0.00175 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002321 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-2.640230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320524 -0.415876 -1.798340 2 6 0 1.329162 -0.722407 -0.710537 3 1 0 0.497868 0.515076 -2.310329 4 6 0 1.091145 -2.008392 0.101345 5 1 0 2.324953 -0.748605 -1.144394 6 1 0 1.324975 0.117064 -0.018975 7 6 0 1.437596 -3.313053 -0.585990 8 1 0 1.691097 -1.949938 1.006676 9 1 0 0.055832 -2.041801 0.429264 10 1 0 1.300272 -4.183999 0.032766 11 6 0 -0.720328 -1.142928 -2.143876 12 1 0 -1.388842 -0.822493 -2.920375 13 1 0 -0.942711 -2.086349 -1.686106 14 6 0 1.892584 -3.468940 -1.810757 15 1 0 2.035069 -2.645811 -2.482485 16 1 0 2.127693 -4.442858 -2.196439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514803 0.000000 3 H 1.077152 2.186720 0.000000 4 C 2.595914 1.539338 3.540627 0.000000 5 H 2.134500 1.086516 2.508891 2.158984 0.000000 6 H 2.111656 1.087652 2.468364 2.141662 1.736636 7 C 3.333358 2.595904 4.302441 1.514793 2.770489 8 H 3.478496 2.141647 4.301466 1.087651 2.544027 9 H 2.770544 2.159009 3.773379 1.086518 3.049207 10 H 4.302511 3.540615 5.311803 2.186710 3.773276 11 C 1.315816 2.536081 2.064143 3.011890 3.229271 12 H 2.084761 3.504418 2.391844 4.085032 4.117261 13 H 2.097340 2.823735 3.038475 2.708806 3.572204 14 C 3.434054 3.011872 4.250552 2.536068 2.833938 15 H 2.894880 2.708798 3.519067 2.823734 2.339639 16 H 4.431808 4.085011 5.220192 3.504407 3.846195 6 7 8 9 10 6 H 0.000000 7 C 3.478490 0.000000 8 H 2.336344 2.111618 0.000000 9 H 2.544080 2.134501 1.736645 0.000000 10 H 4.301445 1.077155 2.468253 2.508955 0.000000 11 C 3.207187 3.434106 4.048730 2.833981 4.250730 12 H 4.082364 4.431816 5.116531 3.846282 5.220354 13 H 3.574459 2.894982 3.769168 2.339629 3.519322 14 C 4.048715 1.315815 3.207163 3.229254 2.064151 15 H 3.769163 2.097350 3.574465 3.572183 3.038492 16 H 5.116502 2.084764 4.082305 4.117281 2.391859 11 12 13 14 15 11 C 0.000000 12 H 1.073565 0.000000 13 H 1.071938 1.822028 0.000000 14 C 3.514059 4.359208 3.156897 0.000000 15 H 3.156823 3.903768 3.132794 1.071943 0.000000 16 H 4.359303 5.098740 3.903967 1.073566 1.822026 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 -1.631674 -0.048773 -0.339774 2 6 0 -0.574166 1.021953 -0.512551 3 1 0 -2.440026 0.015584 -1.048774 4 6 0 0.574204 1.021943 0.512538 5 1 0 -0.162284 0.958018 -1.515936 6 1 0 -1.075971 1.985201 -0.454816 7 6 0 1.631684 -0.048796 0.339762 8 1 0 1.076053 1.985162 0.454741 9 1 0 0.162351 0.958060 1.515941 10 1 0 2.440159 0.015694 1.048616 11 6 0 -1.660968 -0.995930 0.573136 12 1 0 -2.472662 -1.696953 0.620678 13 1 0 -0.879983 -1.124969 1.295952 14 6 0 1.660897 -0.996016 -0.573085 15 1 0 0.879855 -1.125108 -1.295836 16 1 0 2.472645 -1.696972 -0.620728 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945390 2.5959948 2.1654781 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7614946613 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=4687201. SCF Done: E(RHF) = -231.687716153 A.U. after 8 cycles Convg = 0.2198D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021951 0.000002619 -0.000019745 2 6 -0.000009506 -0.000015948 0.000007146 3 1 -0.000006050 0.000002797 0.000005303 4 6 0.000004749 0.000015175 -0.000010725 5 1 -0.000000594 -0.000001292 -0.000001356 6 1 -0.000000800 0.000001133 0.000000965 7 6 -0.000018148 -0.000013650 0.000006305 8 1 -0.000000777 0.000001207 0.000004081 9 1 0.000000678 0.000001615 -0.000001905 10 1 0.000003345 0.000001800 -0.000003787 11 6 -0.000002452 0.000008726 0.000014119 12 1 0.000001758 -0.000005808 -0.000000531 13 1 0.000001763 -0.000009875 0.000000042 14 6 0.000022092 0.000005227 0.000008818 15 1 -0.000009897 0.000003345 -0.000004410 16 1 -0.000008113 0.000002929 -0.000004321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022092 RMS 0.000008618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030531 RMS 0.000008382 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 DE= -2.05D-07 DEPred=-2.64D-07 R= 7.76D-01 Trust test= 7.76D-01 RLast= 5.65D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00192 0.00249 0.01095 0.01280 0.02458 Eigenvalues --- 0.02682 0.02846 0.02944 0.03530 0.05066 Eigenvalues --- 0.05207 0.05220 0.05398 0.09856 0.10133 Eigenvalues --- 0.13197 0.14359 0.15137 0.15957 0.15998 Eigenvalues --- 0.16003 0.16043 0.16225 0.21625 0.22017 Eigenvalues --- 0.22137 0.26128 0.28528 0.28922 0.36559 Eigenvalues --- 0.36911 0.37169 0.37229 0.37230 0.37230 Eigenvalues --- 0.37232 0.37235 0.37406 0.37713 0.41794 Eigenvalues --- 0.53931 0.75341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.01443042D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93565 0.08519 -0.04378 0.01758 0.00536 Iteration 1 RMS(Cart)= 0.00034798 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86256 -0.00001 -0.00001 0.00000 -0.00002 2.86255 R2 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R3 2.48653 0.00000 0.00000 0.00000 0.00000 2.48653 R4 2.90893 -0.00002 -0.00002 -0.00001 -0.00003 2.90890 R5 2.05322 0.00000 0.00001 -0.00001 0.00000 2.05322 R6 2.05536 0.00000 0.00000 0.00001 0.00000 2.05537 R7 2.86254 0.00000 -0.00002 0.00004 0.00002 2.86256 R8 2.05536 0.00000 0.00000 0.00001 0.00001 2.05537 R9 2.05322 0.00000 0.00001 -0.00001 0.00000 2.05322 R10 2.03553 0.00000 0.00000 -0.00001 -0.00001 2.03551 R11 2.48653 0.00000 0.00001 0.00000 0.00000 2.48653 R12 2.02874 0.00000 0.00000 -0.00001 -0.00001 2.02874 R13 2.02567 0.00001 0.00000 0.00002 0.00002 2.02569 R14 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 R15 2.02874 0.00000 0.00000 -0.00001 -0.00001 2.02874 A1 1.98952 0.00002 0.00001 0.00006 0.00007 1.98959 A2 2.21865 -0.00003 -0.00002 -0.00010 -0.00012 2.21854 A3 2.07484 0.00001 0.00000 0.00004 0.00004 2.07488 A4 2.03180 -0.00002 -0.00002 -0.00001 -0.00002 2.03177 A5 1.90539 0.00000 0.00001 -0.00001 0.00000 1.90539 A6 1.87324 0.00001 0.00004 -0.00005 -0.00001 1.87323 A7 1.90940 0.00001 -0.00003 0.00004 0.00001 1.90941 A8 1.88477 0.00000 0.00002 -0.00002 0.00000 1.88478 A9 1.85046 0.00000 -0.00002 0.00005 0.00002 1.85048 A10 2.03180 -0.00002 -0.00001 -0.00001 -0.00002 2.03177 A11 1.88475 0.00000 0.00001 0.00001 0.00003 1.88478 A12 1.90944 0.00000 -0.00003 0.00000 -0.00003 1.90940 A13 1.87320 0.00001 0.00003 0.00000 0.00004 1.87324 A14 1.90540 0.00000 0.00000 0.00001 0.00001 1.90541 A15 1.85047 0.00000 0.00000 -0.00001 -0.00001 1.85046 A16 1.98952 0.00002 0.00003 0.00004 0.00007 1.98959 A17 2.21865 -0.00003 -0.00004 -0.00005 -0.00009 2.21855 A18 2.07485 0.00001 0.00001 0.00001 0.00002 2.07487 A19 2.11483 0.00001 0.00003 0.00000 0.00003 2.11486 A20 2.13917 0.00000 -0.00002 0.00000 -0.00002 2.13916 A21 2.02906 0.00000 -0.00002 0.00000 -0.00001 2.02904 A22 2.13918 0.00000 -0.00002 -0.00002 -0.00003 2.13915 A23 2.11484 0.00001 0.00003 0.00000 0.00003 2.11487 A24 2.02904 0.00000 -0.00002 0.00002 0.00000 2.02904 D1 3.09390 0.00000 -0.00044 -0.00017 -0.00061 3.09329 D2 -1.01763 -0.00001 -0.00049 -0.00013 -0.00062 -1.01825 D3 0.98067 0.00000 -0.00048 -0.00011 -0.00059 0.98008 D4 -0.02739 0.00000 -0.00037 0.00002 -0.00036 -0.02775 D5 2.14426 0.00000 -0.00042 0.00005 -0.00037 2.14389 D6 -2.14061 0.00000 -0.00042 0.00008 -0.00034 -2.14096 D7 3.11866 0.00000 0.00010 -0.00020 -0.00010 3.11856 D8 -0.04054 -0.00001 -0.00009 -0.00013 -0.00022 -0.04076 D9 -0.00175 0.00001 0.00016 0.00000 0.00016 -0.00159 D10 3.12224 0.00000 -0.00002 0.00006 0.00004 3.12228 D11 1.32246 -0.00001 0.00004 -0.00005 -0.00001 1.32244 D12 -2.85371 0.00000 0.00009 -0.00004 0.00004 -2.85367 D13 -0.84719 0.00000 0.00008 -0.00005 0.00003 -0.84716 D14 -0.84715 0.00000 0.00007 -0.00007 0.00000 -0.84714 D15 1.25988 0.00000 0.00011 -0.00006 0.00005 1.25993 D16 -3.01679 0.00000 0.00011 -0.00007 0.00004 -3.01675 D17 -2.85364 -0.00001 0.00010 -0.00013 -0.00003 -2.85367 D18 -0.74662 0.00000 0.00015 -0.00013 0.00002 -0.74660 D19 1.25990 0.00000 0.00014 -0.00013 0.00001 1.25991 D20 3.09365 0.00000 -0.00048 0.00025 -0.00022 3.09343 D21 -0.02750 0.00000 -0.00046 0.00025 -0.00022 -0.02771 D22 0.98049 0.00000 -0.00051 0.00024 -0.00027 0.98022 D23 -2.14066 0.00000 -0.00050 0.00023 -0.00026 -2.14093 D24 -1.01783 0.00000 -0.00053 0.00025 -0.00028 -1.01811 D25 2.14421 -0.00001 -0.00052 0.00024 -0.00028 2.14394 D26 -0.04054 -0.00001 -0.00016 -0.00001 -0.00017 -0.04071 D27 3.11851 0.00001 0.00006 0.00014 0.00020 3.11871 D28 3.12238 -0.00001 -0.00015 -0.00001 -0.00016 3.12221 D29 -0.00175 0.00001 0.00007 0.00014 0.00021 -0.00154 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.632025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0772 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3158 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5393 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0865 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5148 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0865 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0772 -DE/DX = 0.0 ! ! R11 R(7,14) 1.3158 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0736 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0719 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.9912 -DE/DX = 0.0 ! ! A2 A(2,1,11) 127.1194 -DE/DX = 0.0 ! ! A3 A(3,1,11) 118.8796 -DE/DX = 0.0 ! ! A4 A(1,2,4) 116.4135 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.1707 -DE/DX = 0.0 ! ! A6 A(1,2,6) 107.3287 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.4007 -DE/DX = 0.0 ! ! A8 A(4,2,6) 107.9895 -DE/DX = 0.0 ! ! A9 A(5,2,6) 106.0235 -DE/DX = 0.0 ! ! A10 A(2,4,7) 116.4134 -DE/DX = 0.0 ! ! A11 A(2,4,8) 107.9884 -DE/DX = 0.0 ! ! A12 A(2,4,9) 109.4026 -DE/DX = 0.0 ! ! A13 A(7,4,8) 107.3266 -DE/DX = 0.0 ! ! A14 A(7,4,9) 109.1714 -DE/DX = 0.0 ! ! A15 A(8,4,9) 106.0243 -DE/DX = 0.0 ! ! A16 A(4,7,10) 113.9908 -DE/DX = 0.0 ! ! A17 A(4,7,14) 127.1191 -DE/DX = 0.0 ! ! A18 A(10,7,14) 118.8801 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.1709 -DE/DX = 0.0 ! ! A20 A(1,11,13) 122.5656 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2563 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.5662 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.1712 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2556 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 177.2672 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -58.3062 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) 56.1885 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -1.5695 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 122.8571 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -122.6482 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 178.6858 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -2.3228 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -0.1004 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 178.8909 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) 75.7711 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -163.5054 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) -48.5403 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) -48.5378 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) 72.1857 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) -172.8492 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) -163.5017 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) -42.7781 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) 72.187 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) 177.2533 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) -1.5754 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) 56.1777 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) -122.6509 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) -58.3171 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) 122.8542 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) -2.323 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) 178.6775 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) 178.8991 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) -0.1004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320524 -0.415876 -1.798340 2 6 0 1.329162 -0.722407 -0.710537 3 1 0 0.497868 0.515076 -2.310329 4 6 0 1.091145 -2.008392 0.101345 5 1 0 2.324953 -0.748605 -1.144394 6 1 0 1.324975 0.117064 -0.018975 7 6 0 1.437596 -3.313053 -0.585990 8 1 0 1.691097 -1.949938 1.006676 9 1 0 0.055832 -2.041801 0.429264 10 1 0 1.300272 -4.183999 0.032766 11 6 0 -0.720328 -1.142928 -2.143876 12 1 0 -1.388842 -0.822493 -2.920375 13 1 0 -0.942711 -2.086349 -1.686106 14 6 0 1.892584 -3.468940 -1.810757 15 1 0 2.035069 -2.645811 -2.482485 16 1 0 2.127693 -4.442858 -2.196439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514803 0.000000 3 H 1.077152 2.186720 0.000000 4 C 2.595914 1.539338 3.540627 0.000000 5 H 2.134500 1.086516 2.508891 2.158984 0.000000 6 H 2.111656 1.087652 2.468364 2.141662 1.736636 7 C 3.333358 2.595904 4.302441 1.514793 2.770489 8 H 3.478496 2.141647 4.301466 1.087651 2.544027 9 H 2.770544 2.159009 3.773379 1.086518 3.049207 10 H 4.302511 3.540615 5.311803 2.186710 3.773276 11 C 1.315816 2.536081 2.064143 3.011890 3.229271 12 H 2.084761 3.504418 2.391844 4.085032 4.117261 13 H 2.097340 2.823735 3.038475 2.708806 3.572204 14 C 3.434054 3.011872 4.250552 2.536068 2.833938 15 H 2.894880 2.708798 3.519067 2.823734 2.339639 16 H 4.431808 4.085011 5.220192 3.504407 3.846195 6 7 8 9 10 6 H 0.000000 7 C 3.478490 0.000000 8 H 2.336344 2.111618 0.000000 9 H 2.544080 2.134501 1.736645 0.000000 10 H 4.301445 1.077155 2.468253 2.508955 0.000000 11 C 3.207187 3.434106 4.048730 2.833981 4.250730 12 H 4.082364 4.431816 5.116531 3.846282 5.220354 13 H 3.574459 2.894982 3.769168 2.339629 3.519322 14 C 4.048715 1.315815 3.207163 3.229254 2.064151 15 H 3.769163 2.097350 3.574465 3.572183 3.038492 16 H 5.116502 2.084764 4.082305 4.117281 2.391859 11 12 13 14 15 11 C 0.000000 12 H 1.073565 0.000000 13 H 1.071938 1.822028 0.000000 14 C 3.514059 4.359208 3.156897 0.000000 15 H 3.156823 3.903768 3.132794 1.071943 0.000000 16 H 4.359303 5.098740 3.903967 1.073566 1.822026 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 -1.631674 -0.048773 -0.339774 2 6 0 -0.574166 1.021953 -0.512551 3 1 0 -2.440026 0.015584 -1.048774 4 6 0 0.574204 1.021943 0.512538 5 1 0 -0.162284 0.958018 -1.515936 6 1 0 -1.075971 1.985201 -0.454816 7 6 0 1.631684 -0.048796 0.339762 8 1 0 1.076053 1.985162 0.454741 9 1 0 0.162351 0.958060 1.515941 10 1 0 2.440159 0.015694 1.048616 11 6 0 -1.660968 -0.995930 0.573136 12 1 0 -2.472662 -1.696953 0.620678 13 1 0 -0.879983 -1.124969 1.295952 14 6 0 1.660897 -0.996016 -0.573085 15 1 0 0.879855 -1.125108 -1.295836 16 1 0 2.472645 -1.696972 -0.620728 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945390 2.5959948 2.1654781 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97395 -0.88534 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65807 -0.64876 -0.59783 Alpha occ. eigenvalues -- -0.58970 -0.54561 -0.53766 -0.49747 -0.47442 Alpha occ. eigenvalues -- -0.45866 -0.36993 -0.34767 Alpha virt. eigenvalues -- 0.19446 0.19971 0.26774 0.29713 0.31368 Alpha virt. eigenvalues -- 0.32282 0.34368 0.36163 0.36919 0.38837 Alpha virt. eigenvalues -- 0.39061 0.39236 0.40767 0.51503 0.52368 Alpha virt. eigenvalues -- 0.58874 0.64709 0.85308 0.90942 0.91950 Alpha virt. eigenvalues -- 0.94940 0.99226 1.03980 1.05957 1.07814 Alpha virt. eigenvalues -- 1.09172 1.09409 1.11293 1.11755 1.15046 Alpha virt. eigenvalues -- 1.19447 1.21599 1.33702 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37471 1.38147 1.40897 1.42918 1.43966 Alpha virt. eigenvalues -- 1.44883 1.48455 1.51468 1.63179 1.65932 Alpha virt. eigenvalues -- 1.70906 1.78129 1.99485 2.04423 2.26755 Alpha virt. eigenvalues -- 2.65517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255857 0.268252 0.403811 -0.072122 -0.048611 -0.050670 2 C 0.268252 5.429599 -0.042432 0.257387 0.382915 0.390261 3 H 0.403811 -0.042432 0.465916 0.002273 -0.000361 -0.000820 4 C -0.072122 0.257387 0.002273 5.429609 -0.042170 -0.041960 5 H -0.048611 0.382915 -0.000361 -0.042170 0.509668 -0.028480 6 H -0.050670 0.390261 -0.000820 -0.041960 -0.028480 0.506699 7 C 0.003946 -0.072122 -0.000068 0.268247 -0.002278 0.003273 8 H 0.003273 -0.041962 -0.000028 0.390263 -0.001063 -0.003291 9 H -0.002278 -0.042165 0.000023 0.382915 0.003378 -0.001063 10 H -0.000068 0.002273 0.000000 -0.042433 0.000023 -0.000028 11 C 0.548290 -0.069795 -0.044982 -0.003158 0.000875 0.001054 12 H -0.052365 0.002537 -0.002729 0.000014 -0.000053 -0.000058 13 H -0.049625 -0.002900 0.002265 -0.001314 0.000042 0.000025 14 C -0.001529 -0.003159 0.000024 -0.069798 0.002149 -0.000034 15 H 0.001305 -0.001314 0.000027 -0.002900 0.000038 0.000093 16 H 0.000007 0.000014 0.000000 0.002537 -0.000044 0.000000 7 8 9 10 11 12 1 C 0.003946 0.003273 -0.002278 -0.000068 0.548290 -0.052365 2 C -0.072122 -0.041962 -0.042165 0.002273 -0.069795 0.002537 3 H -0.000068 -0.000028 0.000023 0.000000 -0.044982 -0.002729 4 C 0.268247 0.390263 0.382915 -0.042433 -0.003158 0.000014 5 H -0.002278 -0.001063 0.003378 0.000023 0.000875 -0.000053 6 H 0.003273 -0.003291 -0.001063 -0.000028 0.001054 -0.000058 7 C 5.255863 -0.050675 -0.048611 0.403812 -0.001528 0.000007 8 H -0.050675 0.506704 -0.028479 -0.000821 -0.000034 0.000000 9 H -0.048611 -0.028479 0.509663 -0.000361 0.002148 -0.000044 10 H 0.403812 -0.000821 -0.000361 0.465915 0.000024 0.000000 11 C -0.001528 -0.000034 0.002148 0.000024 5.202818 0.397009 12 H 0.000007 0.000000 -0.000044 0.000000 0.397009 0.468722 13 H 0.001305 0.000093 0.000038 0.000027 0.396642 -0.021468 14 C 0.548293 0.001054 0.000875 -0.044981 -0.002589 0.000034 15 H -0.049624 0.000025 0.000042 0.002265 0.001268 0.000010 16 H -0.052365 -0.000058 -0.000053 -0.002729 0.000034 0.000000 13 14 15 16 1 C -0.049625 -0.001529 0.001305 0.000007 2 C -0.002900 -0.003159 -0.001314 0.000014 3 H 0.002265 0.000024 0.000027 0.000000 4 C -0.001314 -0.069798 -0.002900 0.002537 5 H 0.000042 0.002149 0.000038 -0.000044 6 H 0.000025 -0.000034 0.000093 0.000000 7 C 0.001305 0.548293 -0.049624 -0.052365 8 H 0.000093 0.001054 0.000025 -0.000058 9 H 0.000038 0.000875 0.000042 -0.000053 10 H 0.000027 -0.044981 0.002265 -0.002729 11 C 0.396642 -0.002589 0.001268 0.000034 12 H -0.021468 0.000034 0.000010 0.000000 13 H 0.455069 0.001267 0.000022 0.000010 14 C 0.001267 5.202818 0.396641 0.397008 15 H 0.000022 0.396641 0.455069 -0.021469 16 H 0.000010 0.397008 -0.021469 0.468725 Mulliken atomic charges: 1 1 C -0.207473 2 C -0.457389 3 H 0.217081 4 C -0.457392 5 H 0.223973 6 H 0.225000 7 C -0.207472 8 H 0.225000 9 H 0.223973 10 H 0.217082 11 C -0.428076 12 H 0.208382 13 H 0.218502 14 C -0.428074 15 H 0.218502 16 H 0.208380 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009608 2 C -0.008416 4 C -0.008419 7 C 0.009610 11 C -0.001192 14 C -0.001192 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 655.0388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.4558 Z= -0.0001 Tot= 0.4558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6962 YY= -38.4512 ZZ= -38.4955 XY= 0.0005 XZ= 2.1554 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1486 YY= 0.0965 ZZ= 0.0521 XY= 0.0005 XZ= 2.1554 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0029 YYY= 2.3641 ZZZ= -0.0002 XYY= -0.0003 XXY= -5.0045 XXZ= -0.0008 XZZ= -0.0005 YZZ= -0.5503 YYZ= -0.0006 XYZ= 3.3116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.8040 YYYY= -243.1994 ZZZZ= -130.5721 XXXY= 0.0029 XXXZ= 19.6749 YYYX= 0.0011 YYYZ= 0.0002 ZZZX= 5.0549 ZZZY= 0.0003 XXYY= -117.4633 XXZZ= -111.0576 YYZZ= -63.4217 XXYZ= 0.0012 YYXZ= -4.3237 ZZXY= 0.0005 N-N= 2.237614946613D+02 E-N=-9.857807252169D+02 KE= 2.312700270711D+02 1|1|UNPC-JAKE-PC|FOpt|RHF|3-21G|C6H10|JAKE|05-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,0.3205236131,-0.41587 64067,-1.7983401669|C,1.3291620564,-0.722406758,-0.7105370914|H,0.4978 682932,0.5150757544,-2.3103289393|C,1.0911451038,-2.0083920622,0.10134 51188|H,2.3249528758,-0.7486050453,-1.1443938488|H,1.3249754862,0.1170 642747,-0.0189751266|C,1.4375957297,-3.3130530778,-0.5859900335|H,1.69 10974336,-1.9499379732,1.0066759627|H,0.0558318911,-2.0418008991,0.429 2644512|H,1.3002716089,-4.1839990573,0.0327659389|C,-0.7203280964,-1.1 429279413,-2.1438758881|H,-1.3888416512,-0.8224925012,-2.9203754819|H, -0.9427113306,-2.0863486719,-1.6861057472|C,1.8925843883,-3.4689401893 ,-1.8107569402|H,2.0350693806,-2.6458111237,-2.4824846431|H,2.12769330 74,-4.442857952,-2.1964394545||Version=IA32W-G09RevB.01|State=1-A|HF=- 231.6877162|RMSD=2.198e-009|RMSF=8.618e-006|Dipole=0.0555197,0.0835669 ,0.1486327|Quadrupole=-1.3080658,0.8339274,0.4741385,0.8415177,0.04160 57,-0.7429187|PG=C01 [X(C6H10)]||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 22:35:33 2014.