Entering Link 1 = C:\G09W\l1.exe PID= 2776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\chairirc50opt .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; --------------- chair irc50 opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C(Iso=12) -1.48565 0.01018 -0.31339 H(Iso=1) -1.9141 -0.11163 -1.29321 C(Iso=12) -1.56722 1.17339 0.29623 H(Iso=1) -1.13784 1.33448 1.26618 C(Iso=12) -0.74377 -1.18108 0.23943 H(Iso=1) -1.21548 -2.1011 -0.08903 H(Iso=1) -2.06119 2.01547 -0.15054 H(Iso=1) -0.76384 -1.16758 1.32333 C(Iso=12) 1.48563 0.0102 0.31335 H(Iso=1) 1.91474 -0.11157 1.29297 C(Iso=12) 0.74376 -1.18117 -0.23938 H(Iso=1) 0.76322 -1.16773 -1.3231 C(Iso=12) 1.56713 1.17342 -0.29619 H(Iso=1) 2.06127 2.01551 0.15055 H(Iso=1) 1.21734 -2.10118 0.08851 H(Iso=1) 1.13772 1.33447 -1.26613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0763 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,5) 1.5083 estimate D2E/DX2 ! ! R4 R(3,4) 1.0729 estimate D2E/DX2 ! ! R5 R(3,7) 1.0736 estimate D2E/DX2 ! ! R6 R(5,6) 1.0848 estimate D2E/DX2 ! ! R7 R(5,8) 1.0842 estimate D2E/DX2 ! ! R8 R(5,11) 1.5627 estimate D2E/DX2 ! ! R9 R(9,10) 1.0764 estimate D2E/DX2 ! ! R10 R(9,11) 1.5084 estimate D2E/DX2 ! ! R11 R(9,13) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.084 estimate D2E/DX2 ! ! R13 R(11,15) 1.0855 estimate D2E/DX2 ! ! R14 R(13,14) 1.0737 estimate D2E/DX2 ! ! R15 R(13,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8111 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.1074 estimate D2E/DX2 ! ! A3 A(3,1,5) 123.9782 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.7877 estimate D2E/DX2 ! ! A5 A(1,3,7) 121.9441 estimate D2E/DX2 ! ! A6 A(4,3,7) 116.2672 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.1796 estimate D2E/DX2 ! ! A8 A(1,5,8) 110.3323 estimate D2E/DX2 ! ! A9 A(1,5,11) 110.851 estimate D2E/DX2 ! ! A10 A(6,5,8) 107.7712 estimate D2E/DX2 ! ! A11 A(6,5,11) 108.7293 estimate D2E/DX2 ! ! A12 A(8,5,11) 108.9021 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.1177 estimate D2E/DX2 ! ! A14 A(10,9,13) 119.7967 estimate D2E/DX2 ! ! A15 A(11,9,13) 123.9841 estimate D2E/DX2 ! ! A16 A(5,11,9) 110.8452 estimate D2E/DX2 ! ! A17 A(5,11,12) 108.8694 estimate D2E/DX2 ! ! A18 A(5,11,15) 108.832 estimate D2E/DX2 ! ! A19 A(9,11,12) 110.3486 estimate D2E/DX2 ! ! A20 A(9,11,15) 110.1312 estimate D2E/DX2 ! ! A21 A(12,11,15) 107.7399 estimate D2E/DX2 ! ! A22 A(9,13,14) 121.9451 estimate D2E/DX2 ! ! A23 A(9,13,16) 121.7834 estimate D2E/DX2 ! ! A24 A(14,13,16) 116.2706 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.0082 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 0.6126 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -2.8538 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 176.7669 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -34.2718 estimate D2E/DX2 ! ! D6 D(2,1,5,8) -153.1514 estimate D2E/DX2 ! ! D7 D(2,1,5,11) 86.1297 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 149.4439 estimate D2E/DX2 ! ! D9 D(3,1,5,8) 30.5643 estimate D2E/DX2 ! ! D10 D(3,1,5,11) -90.1546 estimate D2E/DX2 ! ! D11 D(1,5,11,9) 64.6261 estimate D2E/DX2 ! ! D12 D(1,5,11,12) -56.9316 estimate D2E/DX2 ! ! D13 D(1,5,11,15) -174.1109 estimate D2E/DX2 ! ! D14 D(6,5,11,9) -174.1141 estimate D2E/DX2 ! ! D15 D(6,5,11,12) 64.3282 estimate D2E/DX2 ! ! D16 D(6,5,11,15) -52.8512 estimate D2E/DX2 ! ! D17 D(8,5,11,9) -56.9365 estimate D2E/DX2 ! ! D18 D(8,5,11,12) -178.4942 estimate D2E/DX2 ! ! D19 D(8,5,11,15) 64.3264 estimate D2E/DX2 ! ! D20 D(10,9,11,5) 86.173 estimate D2E/DX2 ! ! D21 D(10,9,11,12) -153.1422 estimate D2E/DX2 ! ! D22 D(10,9,11,15) -34.3214 estimate D2E/DX2 ! ! D23 D(13,9,11,5) -90.1445 estimate D2E/DX2 ! ! D24 D(13,9,11,12) 30.5403 estimate D2E/DX2 ! ! D25 D(13,9,11,15) 149.3611 estimate D2E/DX2 ! ! D26 D(10,9,13,14) 0.5869 estimate D2E/DX2 ! ! D27 D(10,9,13,16) -179.047 estimate D2E/DX2 ! ! D28 D(11,9,13,14) 176.7765 estimate D2E/DX2 ! ! D29 D(11,9,13,16) -2.8574 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 -1.485647 0.010185 -0.313392 2 1 0 -1.914100 -0.111627 -1.293211 3 6 0 -1.567216 1.173393 0.296230 4 1 0 -1.137841 1.334484 1.266180 5 6 0 -0.743767 -1.181084 0.239426 6 1 0 -1.215476 -2.101095 -0.089029 7 1 0 -2.061189 2.015474 -0.150536 8 1 0 -0.763844 -1.167575 1.323330 9 6 0 1.485626 0.010198 0.313354 10 1 0 1.914743 -0.111573 1.292969 11 6 0 0.743765 -1.181172 -0.239385 12 1 0 0.763220 -1.167725 -1.323100 13 6 0 1.567132 1.173424 -0.296190 14 1 0 2.061269 2.015512 0.150550 15 1 0 1.217337 -2.101182 0.088513 16 1 0 1.137725 1.334471 -1.266131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076316 0.000000 3 C 1.315805 2.073144 0.000000 4 H 2.090403 3.040444 1.072901 0.000000 5 C 1.508348 2.205083 2.494966 2.745470 0.000000 6 H 2.140289 2.428191 3.315783 3.694026 1.084810 7 H 2.092595 2.419070 1.073643 1.823020 3.479318 8 H 2.141723 3.047031 2.679640 2.530502 1.084174 9 C 3.036655 3.762184 3.266980 3.089368 2.528797 10 H 3.762695 4.620429 3.843002 3.377880 3.053111 11 C 2.528851 3.052658 3.342378 3.483633 1.562694 12 H 2.732103 2.878242 3.678858 4.071788 2.170870 13 C 3.266938 3.842445 3.189844 3.127911 3.342283 14 H 4.100877 4.734208 3.727773 3.455826 4.253746 15 H 3.453335 3.958962 4.303455 4.328691 2.171471 16 H 3.089259 3.377213 3.127878 3.404527 3.483494 6 7 8 9 10 6 H 0.000000 7 H 4.202993 0.000000 8 H 1.752195 3.739944 0.000000 9 C 3.451872 4.100759 2.732639 0.000000 10 H 3.958079 4.734561 2.879391 1.076389 0.000000 11 C 2.169675 4.253728 2.171439 1.508390 2.205298 12 H 2.511841 4.414176 3.055407 2.141811 3.047175 13 C 4.302128 3.727597 3.679208 1.315783 2.073036 14 H 5.266964 4.133438 4.414603 2.092643 2.418901 15 H 2.439283 5.268086 2.514254 2.140200 2.428092 16 H 4.327383 3.455628 4.072039 2.090337 3.040361 11 12 13 14 15 11 C 0.000000 12 H 1.083973 0.000000 13 C 2.495052 2.679888 0.000000 14 H 3.479462 3.740264 1.073713 0.000000 15 H 1.085452 1.752202 3.315630 4.202766 0.000000 16 H 2.745519 2.530709 1.072899 1.823112 3.693929 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 1.480092 -0.010653 -0.338773 2 1 0 1.891693 0.111243 -1.325780 3 6 0 1.572243 -1.173865 0.269330 4 1 0 1.159556 -1.335040 1.246483 5 6 0 0.747623 1.180501 0.226697 6 1 0 1.213516 2.100585 -0.109759 7 1 0 2.058609 -2.015867 -0.185850 8 1 0 0.786253 1.166967 1.310098 9 6 0 -1.480017 -0.011085 0.338743 10 1 0 -1.892319 0.110602 1.325563 11 6 0 -0.747887 1.180400 -0.226581 12 1 0 -0.785889 1.166978 -1.309804 13 6 0 -1.571788 -1.174307 -0.269350 14 1 0 -2.058090 -2.016474 0.185759 15 1 0 -1.215902 2.100336 0.109401 16 1 0 -1.159024 -1.335271 -1.246504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7711258 3.0826902 2.1236735 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 224.7784333715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687043038 A.U. after 11 cycles Convg = 0.4172D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.16676 -11.16665 -11.16462 -11.16447 -11.15267 Alpha occ. eigenvalues -- -11.15238 -1.09865 -1.04163 -0.97385 -0.86522 Alpha occ. eigenvalues -- -0.75528 -0.74840 -0.65501 -0.63522 -0.60059 Alpha occ. eigenvalues -- -0.57648 -0.55653 -0.51578 -0.51177 -0.46636 Alpha occ. eigenvalues -- -0.46397 -0.36069 -0.34824 Alpha virt. eigenvalues -- 0.18872 0.19196 0.29192 0.29351 0.31028 Alpha virt. eigenvalues -- 0.33097 0.33186 0.35905 0.36532 0.37726 Alpha virt. eigenvalues -- 0.38565 0.38808 0.44461 0.50573 0.52701 Alpha virt. eigenvalues -- 0.58950 0.60232 0.86247 0.87165 0.92842 Alpha virt. eigenvalues -- 0.92868 0.96515 1.02601 1.04780 1.04882 Alpha virt. eigenvalues -- 1.07361 1.09018 1.11939 1.13142 1.18351 Alpha virt. eigenvalues -- 1.20126 1.21995 1.29733 1.31266 1.34749 Alpha virt. eigenvalues -- 1.34911 1.37301 1.39565 1.40733 1.45026 Alpha virt. eigenvalues -- 1.45437 1.55549 1.55594 1.62307 1.68297 Alpha virt. eigenvalues -- 1.75545 1.80206 1.97710 2.13960 2.35421 Alpha virt. eigenvalues -- 2.52216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.296598 0.401862 0.538617 -0.053575 0.280109 -0.043763 2 H 0.401862 0.460299 -0.042238 0.002293 -0.038672 -0.001874 3 C 0.538617 -0.042238 5.191493 0.399688 -0.086987 0.002573 4 H -0.053575 0.002293 0.399688 0.464029 -0.002198 0.000040 5 C 0.280109 -0.038672 -0.086987 -0.002198 5.450386 0.387608 6 H -0.043763 -0.001874 0.002573 0.000040 0.387608 0.502555 7 H -0.051027 -0.002190 0.395632 -0.021860 0.002575 -0.000054 8 H -0.047833 0.002110 0.000565 0.001886 0.391647 -0.023628 9 C -0.008303 0.000074 -0.002301 0.000951 -0.093523 0.003878 10 H 0.000075 0.000003 -0.000021 0.000067 0.000996 -0.000042 11 C -0.093499 0.001004 -0.000253 -0.000043 0.242268 -0.041435 12 H -0.001722 0.000831 0.000323 0.000023 -0.042400 -0.001048 13 C -0.002310 -0.000021 -0.002813 0.000744 -0.000243 -0.000045 14 H 0.000041 0.000000 0.000242 0.000026 -0.000060 0.000001 15 H 0.003861 -0.000042 -0.000044 0.000000 -0.041230 -0.001352 16 H 0.000950 0.000067 0.000743 0.000040 -0.000043 0.000000 7 8 9 10 11 12 1 C -0.051027 -0.047833 -0.008303 0.000075 -0.093499 -0.001722 2 H -0.002190 0.002110 0.000074 0.000003 0.001004 0.000831 3 C 0.395632 0.000565 -0.002301 -0.000021 -0.000253 0.000323 4 H -0.021860 0.001886 0.000951 0.000067 -0.000043 0.000023 5 C 0.002575 0.391647 -0.093523 0.000996 0.242268 -0.042400 6 H -0.000054 -0.023628 0.003878 -0.000042 -0.041435 -0.001048 7 H 0.471319 0.000026 0.000041 0.000000 -0.000059 0.000000 8 H 0.000026 0.496950 -0.001723 0.000829 -0.042302 0.002880 9 C 0.000041 -0.001723 5.296728 0.401874 0.280019 -0.047811 10 H 0.000000 0.000829 0.401874 0.460338 -0.038654 0.002109 11 C -0.000059 -0.042302 0.280019 -0.038654 5.450389 0.391642 12 H 0.000000 0.002880 -0.047811 0.002109 0.391642 0.497005 13 C 0.000242 0.000322 0.538571 -0.042271 -0.086958 0.000565 14 H -0.000002 0.000000 -0.051028 -0.002190 0.002575 0.000026 15 H 0.000001 -0.001047 -0.043830 -0.001879 0.387623 -0.023673 16 H 0.000026 0.000023 -0.053585 0.002294 -0.002199 0.001885 13 14 15 16 1 C -0.002310 0.000041 0.003861 0.000950 2 H -0.000021 0.000000 -0.000042 0.000067 3 C -0.002813 0.000242 -0.000044 0.000743 4 H 0.000744 0.000026 0.000000 0.000040 5 C -0.000243 -0.000060 -0.041230 -0.000043 6 H -0.000045 0.000001 -0.001352 0.000000 7 H 0.000242 -0.000002 0.000001 0.000026 8 H 0.000322 0.000000 -0.001047 0.000023 9 C 0.538571 -0.051028 -0.043830 -0.053585 10 H -0.042271 -0.002190 -0.001879 0.002294 11 C -0.086958 0.002575 0.387623 -0.002199 12 H 0.000565 0.000026 -0.023673 0.001885 13 C 5.191577 0.395631 0.002575 0.399692 14 H 0.395631 0.471352 -0.000055 -0.021857 15 H 0.002575 -0.000055 0.502700 0.000040 16 H 0.399692 -0.021857 0.000040 0.464069 Mulliken atomic charges: 1 1 C -0.220081 2 H 0.216495 3 C -0.395220 4 H 0.207890 5 C -0.450233 6 H 0.216586 7 H 0.205331 8 H 0.219296 9 C -0.220032 10 H 0.216472 11 C -0.450119 12 H 0.219367 13 C -0.395257 14 H 0.205298 15 H 0.216353 16 H 0.207856 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003586 3 C 0.018001 5 C -0.014351 9 C -0.003560 11 C -0.014399 13 C 0.017896 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 638.9913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.2290 Z= -0.0005 Tot= 0.2290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3111 YY= -36.8444 ZZ= -37.2433 XY= -0.0032 XZ= -2.2109 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5115 YY= 1.9552 ZZ= 1.5563 XY= -0.0032 XZ= -2.2109 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0077 YYY= -2.1315 ZZZ= -0.0014 XYY= -0.0020 XXY= -1.9390 XXZ= 0.0033 XZZ= 0.0030 YZZ= -0.3009 YYZ= -0.0036 XYZ= -0.2105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.0093 YYYY= -302.7448 ZZZZ= -89.5142 XXXY= -0.0248 XXXZ= -18.1887 YYYX= -0.0081 YYYZ= -0.0112 ZZZX= -3.7543 ZZZY= -0.0032 XXYY= -120.0694 XXZZ= -91.8559 YYZZ= -67.8532 XXYZ= -0.0022 YYXZ= -2.9472 ZZXY= 0.0017 N-N= 2.247784333715D+02 E-N=-9.879493924910D+02 KE= 2.313008382646D+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 -0.000877048 -0.000825552 0.000000677 2 1 -0.000004945 -0.000112506 -0.000024249 3 6 -0.004518159 -0.000223686 0.000092712 4 1 -0.000421207 0.000044321 0.000088650 5 6 0.000061479 0.000876455 0.001305097 6 1 0.000001308 0.000006423 0.000243533 7 1 -0.000544087 -0.000096128 -0.000076288 8 1 0.000194788 0.000188739 -0.000028625 9 6 0.000968743 -0.000812151 -0.000003605 10 1 -0.000056768 -0.000133421 -0.000009793 11 6 0.000280134 0.000772504 -0.001028274 12 1 -0.000152216 0.000242082 -0.000122171 13 6 0.004537243 -0.000166770 -0.000105551 14 1 0.000519687 -0.000135095 0.000051178 15 1 -0.000397886 0.000311497 -0.000299624 16 1 0.000408935 0.000063290 -0.000083666 ------------------------------------------------------------------- Cartesian Forces: Max 0.004537243 RMS 0.001019926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016446979 RMS 0.003937951 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00655 0.00656 0.01722 0.01723 Eigenvalues --- 0.03202 0.03203 0.03203 0.03203 0.04262 Eigenvalues --- 0.04263 0.05468 0.05471 0.09004 0.09006 Eigenvalues --- 0.12620 0.12620 0.15980 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21947 0.21948 Eigenvalues --- 0.22005 0.22005 0.26600 0.31513 0.31517 Eigenvalues --- 0.35344 0.35419 0.35495 0.35519 0.36434 Eigenvalues --- 0.36443 0.36765 0.36773 0.36866 0.36866 Eigenvalues --- 0.62988 0.629941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.70581858D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.15045877 RMS(Int)= 0.00302395 Iteration 2 RMS(Cart)= 0.00602935 RMS(Int)= 0.00023514 Iteration 3 RMS(Cart)= 0.00001412 RMS(Int)= 0.00023501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03394 0.00004 0.00000 0.00005 0.00005 2.03400 R2 2.48651 0.00015 0.00000 0.00012 0.00012 2.48664 R3 2.85037 0.00214 0.00000 0.00360 0.00360 2.85396 R4 2.02749 -0.00008 0.00000 -0.00012 -0.00012 2.02737 R5 2.02889 0.00021 0.00000 0.00030 0.00030 2.02919 R6 2.04999 -0.00008 0.00000 -0.00012 -0.00012 2.04987 R7 2.04879 -0.00003 0.00000 -0.00004 -0.00004 2.04875 R8 2.95306 0.00630 0.00000 0.01248 0.01248 2.96554 R9 2.03408 -0.00002 0.00000 -0.00002 -0.00002 2.03406 R10 2.85044 0.00215 0.00000 0.00361 0.00361 2.85405 R11 2.48647 0.00019 0.00000 0.00016 0.00016 2.48663 R12 2.04841 0.00012 0.00000 0.00018 0.00018 2.04859 R13 2.05121 -0.00053 0.00000 -0.00079 -0.00079 2.05041 R14 2.02902 0.00015 0.00000 0.00022 0.00022 2.02925 R15 2.02749 -0.00008 0.00000 -0.00011 -0.00011 2.02737 A1 2.09110 -0.00246 0.00000 -0.00477 -0.00503 2.08607 A2 2.02646 -0.00282 0.00000 -0.00619 -0.00645 2.02000 A3 2.16383 0.00541 0.00000 0.01333 0.01307 2.17690 A4 2.12560 0.00040 0.00000 0.00128 0.00127 2.12687 A5 2.12833 -0.00043 0.00000 -0.00137 -0.00138 2.12694 A6 2.02925 0.00004 0.00000 0.00014 0.00012 2.02937 A7 1.92300 -0.00617 0.00000 -0.02541 -0.02505 1.89795 A8 1.92566 -0.00345 0.00000 0.00664 0.00591 1.93158 A9 1.93471 0.01633 0.00000 0.04211 0.04185 1.97657 A10 1.88096 0.00216 0.00000 -0.00575 -0.00578 1.87519 A11 1.89768 -0.00632 0.00000 -0.02521 -0.02487 1.87281 A12 1.90070 -0.00298 0.00000 0.00611 0.00543 1.90613 A13 2.02664 -0.00286 0.00000 -0.00634 -0.00659 2.02004 A14 2.09085 -0.00243 0.00000 -0.00467 -0.00492 2.08592 A15 2.16393 0.00541 0.00000 0.01333 0.01307 2.17701 A16 1.93461 0.01645 0.00000 0.04236 0.04209 1.97671 A17 1.90013 -0.00292 0.00000 0.00641 0.00572 1.90585 A18 1.89948 -0.00656 0.00000 -0.02628 -0.02595 1.87353 A19 1.92595 -0.00355 0.00000 0.00649 0.00574 1.93169 A20 1.92215 -0.00608 0.00000 -0.02497 -0.02459 1.89756 A21 1.88042 0.00222 0.00000 -0.00551 -0.00553 1.87489 A22 2.12834 -0.00043 0.00000 -0.00138 -0.00140 2.12695 A23 2.12552 0.00041 0.00000 0.00134 0.00132 2.12684 A24 2.02931 0.00003 0.00000 0.00010 0.00009 2.02939 D1 -3.12428 -0.00142 0.00000 -0.02621 -0.02622 3.13269 D2 0.01069 -0.00069 0.00000 -0.01664 -0.01664 -0.00595 D3 -0.04981 0.00075 0.00000 0.01750 0.01750 -0.03231 D4 3.08516 0.00149 0.00000 0.02707 0.02708 3.11224 D5 -0.59816 -0.00132 0.00000 -0.03561 -0.03553 -0.63369 D6 -2.67300 0.00202 0.00000 -0.01674 -0.01660 -2.68960 D7 1.50325 -0.00268 0.00000 -0.05651 -0.05673 1.44651 D8 2.60829 -0.00342 0.00000 -0.07786 -0.07778 2.53051 D9 0.53345 -0.00008 0.00000 -0.05899 -0.05885 0.47460 D10 -1.57350 -0.00478 0.00000 -0.09876 -0.09898 -1.67248 D11 1.12794 0.00493 0.00000 0.09444 0.09485 1.22279 D12 -0.99364 0.00082 0.00000 0.05527 0.05534 -0.93830 D13 -3.03881 0.00347 0.00000 0.07297 0.07310 -2.96571 D14 -3.03886 0.00341 0.00000 0.07293 0.07307 -2.96580 D15 1.12274 -0.00070 0.00000 0.03376 0.03356 1.15629 D16 -0.92243 0.00195 0.00000 0.05146 0.05131 -0.87112 D17 -0.99373 0.00080 0.00000 0.05537 0.05545 -0.93827 D18 -3.11531 -0.00331 0.00000 0.01620 0.01594 -3.09937 D19 1.12271 -0.00066 0.00000 0.03390 0.03370 1.15641 D20 1.50400 -0.00277 0.00000 -0.05713 -0.05735 1.44665 D21 -2.67284 0.00202 0.00000 -0.01695 -0.01681 -2.68965 D22 -0.59902 -0.00125 0.00000 -0.03532 -0.03525 -0.63427 D23 -1.57332 -0.00486 0.00000 -0.09906 -0.09928 -1.67259 D24 0.53303 -0.00007 0.00000 -0.05888 -0.05874 0.47429 D25 2.60684 -0.00333 0.00000 -0.07725 -0.07717 2.52967 D26 0.01024 -0.00068 0.00000 -0.01646 -0.01646 -0.00622 D27 -3.12496 -0.00140 0.00000 -0.02584 -0.02584 3.13238 D28 3.08533 0.00148 0.00000 0.02691 0.02691 3.11224 D29 -0.04987 0.00076 0.00000 0.01753 0.01753 -0.03234 Item Value Threshold Converged? Maximum Force 0.016447 0.000450 NO RMS Force 0.003938 0.000300 NO Maximum Displacement 0.539219 0.001800 NO RMS Displacement 0.150168 0.001200 NO Predicted change in Energy=-4.301075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565418 0.004335 -0.301050 2 1 0 -1.982603 -0.157433 -1.279980 3 6 0 -1.773463 1.150375 0.311179 4 1 0 -1.382292 1.348543 1.290311 5 6 0 -0.741453 -1.131850 0.256649 6 1 0 -1.189213 -2.070821 -0.050789 7 1 0 -2.346451 1.938390 -0.140226 8 1 0 -0.743838 -1.110236 1.340582 9 6 0 1.565495 0.004556 0.301003 10 1 0 1.982909 -0.157191 1.279874 11 6 0 0.741530 -1.131720 -0.256632 12 1 0 0.743600 -1.110108 -1.340484 13 6 0 1.773606 1.150596 -0.311202 14 1 0 2.346611 1.938612 0.140253 15 1 0 1.190209 -2.070696 0.050456 16 1 0 1.382507 1.348753 -1.290364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076344 0.000000 3 C 1.315871 2.070240 0.000000 4 H 2.091138 3.038871 1.072839 0.000000 5 C 1.510253 2.202538 2.505308 2.762513 0.000000 6 H 2.123778 2.408616 3.293702 3.678026 1.084746 7 H 2.091995 2.413276 1.073801 1.823172 3.487105 8 H 2.147608 3.051183 2.688896 2.540816 1.084150 9 C 3.188273 3.887770 3.530105 3.387400 2.572041 10 H 3.887935 4.719973 4.093706 3.686723 3.069055 11 C 2.571887 3.068774 3.443190 3.613219 1.569298 12 H 2.766581 2.888500 3.764755 4.181562 2.180984 13 C 3.530312 4.093725 3.601258 3.544534 3.443477 14 H 4.386359 5.015233 4.198278 3.946585 4.356308 15 H 3.467390 3.936671 4.384818 4.454907 2.157606 16 H 3.387693 3.686824 3.544635 3.782062 3.613564 6 7 8 9 10 6 H 0.000000 7 H 4.173843 0.000000 8 H 1.748427 3.749037 0.000000 9 C 3.466896 4.386082 2.767039 0.000000 10 H 3.936370 5.015127 2.889140 1.076376 0.000000 11 C 2.156861 4.356001 2.181254 1.510298 2.202631 12 H 2.514368 4.503596 3.066037 2.147666 3.051266 13 C 4.384477 4.198181 3.765272 1.315869 2.070178 14 H 5.349215 4.701436 4.504124 2.092021 2.413173 15 H 2.381575 5.349495 2.515441 2.123744 2.408599 16 H 4.454635 3.946595 4.182086 2.091124 3.038828 11 12 13 14 15 11 C 0.000000 12 H 1.084070 0.000000 13 C 2.505419 2.689075 0.000000 14 H 3.487225 3.749256 1.073831 0.000000 15 H 1.085032 1.748401 3.293611 4.173713 0.000000 16 H 2.762643 2.541007 1.072839 1.823210 3.677963 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 1.554379 -0.000707 -0.353951 2 1 0 1.938147 0.161019 -1.346465 3 6 0 1.782925 -1.146778 0.250866 4 1 0 1.425160 -1.344907 1.242699 5 6 0 0.749939 1.135574 0.231376 6 1 0 1.187131 2.074493 -0.091066 7 1 0 2.340180 -1.934859 -0.219715 8 1 0 0.789078 1.113950 1.314604 9 6 0 -1.554317 -0.000551 0.353931 10 1 0 -1.938276 0.161238 1.346396 11 6 0 -0.749596 1.135629 -0.231320 12 1 0 -0.788423 1.114028 -1.314479 13 6 0 -1.783209 -1.146560 -0.250870 14 1 0 -2.340672 -1.934509 0.219753 15 1 0 -1.187489 2.074658 0.090812 16 1 0 -1.425564 -1.344756 -1.242732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9994823 2.6494497 1.9474153 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 221.0038448180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689398301 A.U. after 12 cycles Convg = 0.3065D-08 -V/T = 2.0019 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 0.003037643 0.000364036 -0.000082417 2 1 0.001162828 0.000209976 -0.000664940 3 6 -0.001795657 -0.000224795 0.000076362 4 1 0.000822456 0.000255300 0.000442999 5 6 0.002303478 -0.000620204 -0.000408166 6 1 -0.000232897 -0.001031501 0.001024048 7 1 -0.000264322 -0.000310794 0.000063717 8 1 0.000724963 0.001315102 -0.000066513 9 6 -0.003018530 0.000365300 0.000089493 10 1 -0.001191216 0.000202791 0.000651827 11 6 -0.002134402 -0.000699935 0.000510257 12 1 -0.000707435 0.001342380 0.000004091 13 6 0.001794265 -0.000212534 -0.000082244 14 1 0.000257180 -0.000329534 -0.000076299 15 1 0.000070135 -0.000888971 -0.001042058 16 1 -0.000828489 0.000263382 -0.000440157 ------------------------------------------------------------------- Cartesian Forces: Max 0.003037643 RMS 0.001029832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005315804 RMS 0.001097028 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.36D-03 DEPred=-4.30D-03 R= 5.48D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9994D-01 Trust test= 5.48D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00655 0.00731 0.01717 0.01816 Eigenvalues --- 0.03194 0.03203 0.03203 0.03212 0.03996 Eigenvalues --- 0.04712 0.05441 0.05768 0.09376 0.09399 Eigenvalues --- 0.12876 0.12887 0.15986 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.21845 0.21992 Eigenvalues --- 0.22001 0.25354 0.31071 0.31515 0.35221 Eigenvalues --- 0.35388 0.35495 0.35518 0.36426 0.36440 Eigenvalues --- 0.36585 0.36767 0.36779 0.36866 0.38755 Eigenvalues --- 0.62989 0.629941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.32212178D-03 EMin= 2.57414461D-03 Quartic linear search produced a step of 0.00921. Iteration 1 RMS(Cart)= 0.05288775 RMS(Int)= 0.00093337 Iteration 2 RMS(Cart)= 0.00182066 RMS(Int)= 0.00004520 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00004520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03400 0.00012 0.00000 0.00033 0.00033 2.03432 R2 2.48664 0.00022 0.00000 0.00034 0.00034 2.48698 R3 2.85396 -0.00133 0.00003 -0.00443 -0.00440 2.84957 R4 2.02737 0.00075 0.00000 0.00201 0.00201 2.02938 R5 2.02919 -0.00011 0.00000 -0.00033 -0.00032 2.02887 R6 2.04987 0.00070 0.00000 0.00195 0.00195 2.05182 R7 2.04875 -0.00004 0.00000 -0.00011 -0.00011 2.04863 R8 2.96554 -0.00532 0.00011 -0.02054 -0.02043 2.94511 R9 2.03406 0.00010 0.00000 0.00027 0.00027 2.03433 R10 2.85405 -0.00136 0.00003 -0.00451 -0.00447 2.84958 R11 2.48663 0.00023 0.00000 0.00035 0.00035 2.48698 R12 2.04859 0.00002 0.00000 0.00005 0.00005 2.04864 R13 2.05041 0.00050 -0.00001 0.00146 0.00145 2.05186 R14 2.02925 -0.00014 0.00000 -0.00038 -0.00038 2.02887 R15 2.02737 0.00075 0.00000 0.00201 0.00201 2.02938 A1 2.08607 0.00005 -0.00005 0.00124 0.00118 2.08725 A2 2.02000 -0.00057 -0.00006 -0.00250 -0.00257 2.01743 A3 2.17690 0.00052 0.00012 0.00141 0.00152 2.17841 A4 2.12687 -0.00005 0.00001 -0.00037 -0.00036 2.12651 A5 2.12694 -0.00014 -0.00001 -0.00077 -0.00079 2.12616 A6 2.02937 0.00019 0.00000 0.00115 0.00115 2.03052 A7 1.89795 0.00151 -0.00023 0.01324 0.01306 1.91101 A8 1.93158 0.00081 0.00005 -0.00196 -0.00205 1.92952 A9 1.97657 -0.00359 0.00039 -0.02079 -0.02045 1.95612 A10 1.87519 -0.00038 -0.00005 0.00449 0.00441 1.87960 A11 1.87281 0.00084 -0.00023 0.00731 0.00716 1.87997 A12 1.90613 0.00095 0.00005 -0.00063 -0.00072 1.90541 A13 2.02004 -0.00058 -0.00006 -0.00257 -0.00264 2.01740 A14 2.08592 0.00008 -0.00005 0.00137 0.00132 2.08724 A15 2.17701 0.00051 0.00012 0.00134 0.00145 2.17845 A16 1.97671 -0.00357 0.00039 -0.02079 -0.02045 1.95626 A17 1.90585 0.00098 0.00005 -0.00038 -0.00046 1.90538 A18 1.87353 0.00075 -0.00024 0.00657 0.00641 1.87994 A19 1.93169 0.00078 0.00005 -0.00206 -0.00215 1.92954 A20 1.89756 0.00157 -0.00023 0.01357 0.01340 1.91096 A21 1.87489 -0.00036 -0.00005 0.00473 0.00466 1.87955 A22 2.12695 -0.00015 -0.00001 -0.00078 -0.00080 2.12614 A23 2.12684 -0.00004 0.00001 -0.00033 -0.00032 2.12652 A24 2.02939 0.00019 0.00000 0.00113 0.00113 2.03052 D1 3.13269 0.00042 -0.00024 0.01149 0.01125 -3.13925 D2 -0.00595 0.00022 -0.00015 0.00486 0.00470 -0.00125 D3 -0.03231 0.00061 0.00016 0.01957 0.01974 -0.01257 D4 3.11224 0.00041 0.00025 0.01294 0.01319 3.12544 D5 -0.63369 -0.00022 -0.00033 -0.07766 -0.07796 -0.71164 D6 -2.68960 -0.00114 -0.00015 -0.08999 -0.09012 -2.77972 D7 1.44651 -0.00039 -0.00052 -0.07252 -0.07310 1.37341 D8 2.53051 -0.00040 -0.00072 -0.08551 -0.08619 2.44433 D9 0.47460 -0.00133 -0.00054 -0.09784 -0.09835 0.37625 D10 -1.67248 -0.00058 -0.00091 -0.08037 -0.08133 -1.75381 D11 1.22279 -0.00044 0.00087 0.05711 0.05805 1.28084 D12 -0.93830 0.00034 0.00051 0.07476 0.07528 -0.86302 D13 -2.96571 -0.00015 0.00067 0.06582 0.06652 -2.89919 D14 -2.96580 -0.00017 0.00067 0.06591 0.06661 -2.89919 D15 1.15629 0.00061 0.00031 0.08357 0.08384 1.24014 D16 -0.87112 0.00012 0.00047 0.07463 0.07508 -0.79603 D17 -0.93827 0.00033 0.00051 0.07483 0.07535 -0.86293 D18 -3.09937 0.00110 0.00015 0.09248 0.09258 -3.00678 D19 1.15641 0.00061 0.00031 0.08354 0.08382 1.24023 D20 1.44665 -0.00042 -0.00053 -0.07300 -0.07359 1.37306 D21 -2.68965 -0.00115 -0.00015 -0.09021 -0.09035 -2.78000 D22 -0.63427 -0.00018 -0.00032 -0.07744 -0.07773 -0.71200 D23 -1.67259 -0.00060 -0.00091 -0.08054 -0.08151 -1.75411 D24 0.47429 -0.00133 -0.00054 -0.09776 -0.09827 0.37602 D25 2.52967 -0.00037 -0.00071 -0.08498 -0.08566 2.44401 D26 -0.00622 0.00023 -0.00015 0.00518 0.00502 -0.00120 D27 3.13238 0.00043 -0.00024 0.01187 0.01163 -3.13917 D28 3.11224 0.00041 0.00025 0.01294 0.01319 3.12543 D29 -0.03234 0.00061 0.00016 0.01964 0.01980 -0.01254 Item Value Threshold Converged? Maximum Force 0.005316 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.142408 0.001800 NO RMS Displacement 0.053787 0.001200 NO Predicted change in Energy=-7.368952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555421 0.000534 -0.299319 2 1 0 -1.933598 -0.165441 -1.293463 3 6 0 -1.818161 1.134333 0.315055 4 1 0 -1.457500 1.338697 1.305725 5 6 0 -0.727761 -1.119874 0.278181 6 1 0 -1.179375 -2.073356 0.021615 7 1 0 -2.402198 1.907030 -0.148109 8 1 0 -0.695562 -1.050929 1.359598 9 6 0 1.555561 0.000809 0.299280 10 1 0 1.933550 -0.165098 1.293511 11 6 0 0.728005 -1.119662 -0.278261 12 1 0 0.695757 -1.050672 -1.359677 13 6 0 1.818391 1.134591 -0.315092 14 1 0 2.402348 1.907302 0.148150 15 1 0 1.179832 -2.073098 -0.021799 16 1 0 1.457866 1.338942 -1.305816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076517 0.000000 3 C 1.316051 2.071249 0.000000 4 H 2.091993 3.040540 1.073903 0.000000 5 C 1.507926 2.198876 2.504353 2.762777 0.000000 6 H 2.132001 2.436888 3.283813 3.656282 1.085776 7 H 2.091560 2.413826 1.073630 1.824580 3.485342 8 H 2.144046 3.058685 2.669582 2.508737 1.084091 9 C 3.168049 3.839102 3.559091 3.446943 2.543607 10 H 3.838940 4.652662 4.089160 3.709550 3.004174 11 C 2.543485 3.004215 3.451880 3.650886 1.558487 12 H 2.701332 2.775163 3.728104 4.177316 2.171122 13 C 3.559345 4.089586 3.690744 3.660623 3.452170 14 H 4.415872 5.017464 4.293953 4.069608 4.356407 15 H 3.443628 3.866489 4.403300 4.512005 2.153494 16 H 3.447357 3.710168 3.660797 3.914013 3.651272 6 7 8 9 10 6 H 0.000000 7 H 4.167442 0.000000 8 H 1.752036 3.733002 0.000000 9 C 3.443709 4.415619 2.701478 0.000000 10 H 3.866454 5.017040 2.775120 1.076520 0.000000 11 C 2.153499 4.356142 2.171141 1.507931 2.198862 12 H 2.543614 4.451205 3.054542 2.144064 3.058722 13 C 4.403510 4.293939 3.728411 1.316053 2.071246 14 H 5.356341 4.813671 4.451492 2.091555 2.413807 15 H 2.359607 5.356147 2.543658 2.131984 2.436923 16 H 4.512304 4.069779 4.177699 2.092003 3.040545 11 12 13 14 15 11 C 0.000000 12 H 1.084094 0.000000 13 C 2.504387 2.669614 0.000000 14 H 3.485363 3.733042 1.073630 0.000000 15 H 1.085800 1.752028 3.283755 4.167375 0.000000 16 H 2.762842 2.508778 1.073904 1.824581 3.656230 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 1.541453 0.001350 -0.364910 2 1 0 1.877209 0.167284 -1.374178 3 6 0 1.829798 -1.132503 0.237770 4 1 0 1.511389 -1.336829 1.242824 5 6 0 0.739175 1.121878 0.247143 6 1 0 1.179669 2.075293 -0.028310 7 1 0 2.393570 -1.905284 -0.249727 8 1 0 0.752799 1.052917 1.328952 9 6 0 -1.541383 0.001558 0.364920 10 1 0 -1.876894 0.167506 1.374271 11 6 0 -0.738853 1.121908 -0.247140 12 1 0 -0.752450 1.052935 -1.328952 13 6 0 -1.830180 -1.132171 -0.237783 14 1 0 -2.394116 -1.904797 0.249768 15 1 0 -1.179260 2.075412 0.028242 16 1 0 -1.511975 -1.336559 -1.242890 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0795677 2.6005732 1.9394421 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 221.1140798794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690324349 A.U. after 11 cycles Convg = 0.3945D-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 -0.000379756 0.000089305 0.000893923 2 1 0.000813746 0.000204431 -0.000501348 3 6 -0.000637362 -0.000352886 -0.000140278 4 1 -0.000066710 -0.000105381 0.000083777 5 6 0.000596706 -0.000663526 0.000078727 6 1 -0.001173567 0.000404243 0.000777792 7 1 0.000159430 0.000032192 -0.000042700 8 1 -0.000062907 0.000404588 0.000057331 9 6 0.000360343 0.000092175 -0.000884163 10 1 -0.000810387 0.000203188 0.000497965 11 6 -0.000575960 -0.000701638 -0.000083434 12 1 0.000064169 0.000408820 -0.000054966 13 6 0.000632987 -0.000355837 0.000139932 14 1 -0.000158423 0.000031647 0.000041608 15 1 0.001169719 0.000415870 -0.000780699 16 1 0.000067972 -0.000107191 -0.000083467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173567 RMS 0.000484054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001131984 RMS 0.000395516 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -9.26D-04 DEPred=-7.37D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 3.76D-01 DXNew= 8.4853D-01 1.1290D+00 Trust test= 1.26D+00 RLast= 3.76D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00326 0.00655 0.01719 0.01917 Eigenvalues --- 0.03203 0.03203 0.03209 0.03328 0.04131 Eigenvalues --- 0.04774 0.05463 0.05822 0.09185 0.09756 Eigenvalues --- 0.12754 0.12930 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.21678 0.21975 Eigenvalues --- 0.22000 0.25968 0.31158 0.31515 0.35240 Eigenvalues --- 0.35388 0.35494 0.35518 0.36434 0.36442 Eigenvalues --- 0.36679 0.36767 0.36778 0.36866 0.41721 Eigenvalues --- 0.62991 0.630821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.91765667D-04 EMin= 3.03006926D-03 Quartic linear search produced a step of 0.62865. Iteration 1 RMS(Cart)= 0.10009909 RMS(Int)= 0.00433833 Iteration 2 RMS(Cart)= 0.00582087 RMS(Int)= 0.00007193 Iteration 3 RMS(Cart)= 0.00001172 RMS(Int)= 0.00007118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00015 0.00021 0.00062 0.00082 2.03515 R2 2.48698 -0.00030 0.00021 -0.00077 -0.00055 2.48642 R3 2.84957 -0.00015 -0.00276 -0.00087 -0.00363 2.84593 R4 2.02938 0.00003 0.00126 0.00013 0.00140 2.03078 R5 2.02887 -0.00005 -0.00020 -0.00020 -0.00041 2.02846 R6 2.05182 -0.00005 0.00122 -0.00024 0.00098 2.05280 R7 2.04863 0.00008 -0.00007 0.00036 0.00029 2.04892 R8 2.94511 0.00113 -0.01284 0.00628 -0.00656 2.93855 R9 2.03433 0.00014 0.00017 0.00062 0.00079 2.03512 R10 2.84958 -0.00016 -0.00281 -0.00092 -0.00374 2.84584 R11 2.48698 -0.00031 0.00022 -0.00078 -0.00056 2.48642 R12 2.04864 0.00008 0.00003 0.00034 0.00037 2.04901 R13 2.05186 -0.00006 0.00091 -0.00026 0.00066 2.05252 R14 2.02887 -0.00005 -0.00024 -0.00020 -0.00044 2.02843 R15 2.02938 0.00003 0.00127 0.00013 0.00139 2.03078 A1 2.08725 -0.00003 0.00074 0.00050 0.00121 2.08847 A2 2.01743 -0.00040 -0.00162 -0.00304 -0.00469 2.01274 A3 2.17841 0.00043 0.00095 0.00231 0.00323 2.18164 A4 2.12651 -0.00009 -0.00023 -0.00094 -0.00118 2.12533 A5 2.12616 0.00004 -0.00050 0.00052 0.00001 2.12617 A6 2.03052 0.00005 0.00072 0.00042 0.00113 2.03165 A7 1.91101 -0.00047 0.00821 -0.00668 0.00168 1.91269 A8 1.92952 -0.00010 -0.00129 -0.00553 -0.00696 1.92256 A9 1.95612 -0.00047 -0.01286 -0.00488 -0.01778 1.93834 A10 1.87960 -0.00027 0.00277 -0.00263 0.00003 1.87963 A11 1.87997 0.00093 0.00450 0.01510 0.01964 1.89961 A12 1.90541 0.00041 -0.00045 0.00521 0.00450 1.90991 A13 2.01740 -0.00040 -0.00166 -0.00300 -0.00469 2.01271 A14 2.08724 -0.00002 0.00083 0.00052 0.00132 2.08856 A15 2.17845 0.00042 0.00091 0.00225 0.00313 2.18158 A16 1.95626 -0.00050 -0.01286 -0.00511 -0.01800 1.93825 A17 1.90538 0.00042 -0.00029 0.00522 0.00467 1.91005 A18 1.87994 0.00094 0.00403 0.01529 0.01935 1.89929 A19 1.92954 -0.00009 -0.00135 -0.00556 -0.00704 1.92249 A20 1.91096 -0.00047 0.00842 -0.00665 0.00192 1.91288 A21 1.87955 -0.00027 0.00293 -0.00258 0.00023 1.87978 A22 2.12614 0.00005 -0.00051 0.00053 0.00002 2.12616 A23 2.12652 -0.00009 -0.00020 -0.00096 -0.00117 2.12534 A24 2.03052 0.00005 0.00071 0.00042 0.00112 2.03164 D1 -3.13925 -0.00003 0.00707 0.00423 0.01131 -3.12795 D2 -0.00125 -0.00006 0.00296 0.00239 0.00535 0.00411 D3 -0.01257 -0.00019 0.01241 -0.01545 -0.00305 -0.01561 D4 3.12544 -0.00022 0.00829 -0.01729 -0.00900 3.11644 D5 -0.71164 -0.00102 -0.04901 -0.10837 -0.15736 -0.86900 D6 -2.77972 -0.00034 -0.05665 -0.09765 -0.15423 -2.93394 D7 1.37341 -0.00047 -0.04596 -0.09700 -0.14303 1.23038 D8 2.44433 -0.00086 -0.05418 -0.08942 -0.14360 2.30072 D9 0.37625 -0.00018 -0.06183 -0.07871 -0.14047 0.23578 D10 -1.75381 -0.00031 -0.05113 -0.07806 -0.12927 -1.88308 D11 1.28084 0.00009 0.03649 -0.03956 -0.00298 1.27786 D12 -0.86302 0.00025 0.04733 -0.03273 0.01467 -0.84835 D13 -2.89919 -0.00017 0.04182 -0.04084 0.00096 -2.89824 D14 -2.89919 -0.00017 0.04187 -0.04087 0.00098 -2.89821 D15 1.24014 -0.00001 0.05271 -0.03403 0.01863 1.25877 D16 -0.79603 -0.00043 0.04720 -0.04215 0.00491 -0.79112 D17 -0.86293 0.00025 0.04737 -0.03291 0.01453 -0.84840 D18 -3.00678 0.00040 0.05820 -0.02607 0.03218 -2.97461 D19 1.24023 -0.00002 0.05269 -0.03419 0.01846 1.25869 D20 1.37306 -0.00047 -0.04626 -0.09671 -0.14305 1.23001 D21 -2.78000 -0.00034 -0.05680 -0.09753 -0.15424 -2.93424 D22 -0.71200 -0.00102 -0.04887 -0.10818 -0.15703 -0.86904 D23 -1.75411 -0.00031 -0.05124 -0.07804 -0.12937 -1.88348 D24 0.37602 -0.00019 -0.06178 -0.07886 -0.14057 0.23546 D25 2.44401 -0.00086 -0.05385 -0.08951 -0.14336 2.30066 D26 -0.00120 -0.00006 0.00316 0.00230 0.00547 0.00427 D27 -3.13917 -0.00003 0.00731 0.00399 0.01131 -3.12786 D28 3.12543 -0.00022 0.00829 -0.01709 -0.00881 3.11663 D29 -0.01254 -0.00019 0.01245 -0.01540 -0.00296 -0.01550 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.337922 0.001800 NO RMS Displacement 0.099353 0.001200 NO Predicted change in Energy=-5.899058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536200 0.018696 -0.284651 2 1 0 -1.805435 -0.089673 -1.321762 3 6 0 -1.897215 1.100101 0.372198 4 1 0 -1.636287 1.248966 1.403997 5 6 0 -0.720965 -1.109438 0.290458 6 1 0 -1.194282 -2.058186 0.054045 7 1 0 -2.460609 1.884861 -0.095730 8 1 0 -0.674768 -1.024249 1.370362 9 6 0 1.536289 0.018957 0.284666 10 1 0 1.805177 -0.089347 1.321857 11 6 0 0.721399 -1.109270 -0.290623 12 1 0 0.675337 -1.023918 -1.370565 13 6 0 1.897385 1.100321 -0.372201 14 1 0 2.460671 1.885114 0.095763 15 1 0 1.194551 -2.057917 -0.054162 16 1 0 1.636686 1.249088 -1.404073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076953 0.000000 3 C 1.315758 2.072072 0.000000 4 H 2.091678 3.041435 1.074641 0.000000 5 C 1.506003 2.194367 2.504458 2.764029 0.000000 6 H 2.131915 2.478184 3.251171 3.599305 1.086297 7 H 2.091123 2.414786 1.073414 1.825665 3.484441 8 H 2.137491 3.065839 2.646426 2.468432 1.084244 9 C 3.124789 3.709384 3.600761 3.582047 2.523590 10 H 3.709089 4.474956 4.003041 3.693440 2.913034 11 C 2.523707 2.913369 3.489669 3.740548 1.555014 12 H 2.675284 2.651306 3.763868 4.267060 2.171628 13 C 3.600983 4.003576 3.866925 3.957753 3.489686 14 H 4.427551 4.910073 4.436646 4.347554 4.373564 15 H 3.438379 3.805353 4.440031 4.590790 2.165082 16 H 3.582481 3.694219 3.958003 4.312495 3.740668 6 7 8 9 10 6 H 0.000000 7 H 4.144109 0.000000 8 H 1.752601 3.715047 0.000000 9 C 3.438564 4.427357 2.675030 0.000000 10 H 3.805316 4.909580 2.650759 1.076937 0.000000 11 C 2.165427 4.373555 2.171493 1.505954 2.194290 12 H 2.568015 4.463223 3.055399 2.137432 3.065795 13 C 4.440299 4.436671 3.763814 1.315756 2.072111 14 H 5.376806 4.925004 4.463180 2.091103 2.414845 15 H 2.391283 5.376562 2.567507 2.131899 2.478217 16 H 4.591138 4.347850 4.267126 2.091684 3.041461 11 12 13 14 15 11 C 0.000000 12 H 1.084289 0.000000 13 C 2.504374 2.646228 0.000000 14 H 3.484351 3.714836 1.073398 0.000000 15 H 1.086148 1.752613 3.251091 4.144036 0.000000 16 H 2.763942 2.468171 1.074641 1.825647 3.599169 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 1.509705 -0.017932 -0.402561 2 1 0 1.697955 0.090460 -1.457379 3 6 0 1.920325 -1.099399 0.224367 4 1 0 1.739942 -1.248288 1.273247 5 6 0 0.741484 1.110250 0.233903 6 1 0 1.195193 2.058965 -0.038361 7 1 0 2.445779 -1.884190 -0.285751 8 1 0 0.778914 1.025016 1.314143 9 6 0 -1.509567 -0.017941 0.402615 10 1 0 -1.697445 0.090340 1.457495 11 6 0 -0.741492 1.110239 -0.233915 12 1 0 -0.779075 1.024931 -1.314189 13 6 0 -1.920471 -1.099243 -0.224408 14 1 0 -2.445962 -1.884006 0.285678 15 1 0 -1.194855 2.058917 0.038458 16 1 0 -1.740351 -1.247986 -1.273353 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2005075 2.5008368 1.9139961 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 220.7788891481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690976517 A.U. after 12 cycles Convg = 0.4433D-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 -0.001051911 0.001025920 -0.000000368 2 1 -0.000018529 0.000014751 -0.000012540 3 6 -0.000077805 -0.000463908 -0.000036659 4 1 -0.000360318 -0.000061619 -0.000215786 5 6 -0.000480216 -0.000424582 0.000005662 6 1 0.000000930 0.000279645 -0.000001243 7 1 -0.000080312 0.000023511 0.000143808 8 1 0.000210623 -0.000378145 0.000190362 9 6 0.001063908 0.001024371 -0.000006819 10 1 0.000031390 0.000021311 0.000021616 11 6 0.000377277 -0.000374489 -0.000057782 12 1 -0.000218657 -0.000395247 -0.000156565 13 6 0.000082623 -0.000467326 0.000041032 14 1 0.000079763 0.000037297 -0.000136461 15 1 0.000078885 0.000204079 0.000006465 16 1 0.000362349 -0.000065569 0.000215277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063908 RMS 0.000367529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002638920 RMS 0.000667428 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.52D-04 DEPred=-5.90D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 5.06D-01 DXNew= 1.4270D+00 1.5191D+00 Trust test= 1.11D+00 RLast= 5.06D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00187 0.00379 0.00655 0.01724 0.01952 Eigenvalues --- 0.03203 0.03203 0.03225 0.03328 0.04233 Eigenvalues --- 0.04800 0.05440 0.05920 0.09068 0.09873 Eigenvalues --- 0.12648 0.12867 0.15965 0.15996 0.16000 Eigenvalues --- 0.16000 0.16006 0.16010 0.21766 0.21950 Eigenvalues --- 0.22001 0.26655 0.31253 0.31515 0.35292 Eigenvalues --- 0.35391 0.35494 0.35517 0.36433 0.36442 Eigenvalues --- 0.36707 0.36768 0.36779 0.36866 0.44942 Eigenvalues --- 0.62991 0.630641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.32290107D-05. DIIS coeffs: 1.38615 -0.38615 Iteration 1 RMS(Cart)= 0.11851577 RMS(Int)= 0.00549597 Iteration 2 RMS(Cart)= 0.00763688 RMS(Int)= 0.00002827 Iteration 3 RMS(Cart)= 0.00002054 RMS(Int)= 0.00002217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03515 0.00002 0.00032 0.00018 0.00050 2.03564 R2 2.48642 -0.00032 -0.00021 -0.00051 -0.00073 2.48569 R3 2.84593 0.00131 -0.00140 0.00350 0.00210 2.84803 R4 2.03078 -0.00030 0.00054 -0.00018 0.00036 2.03114 R5 2.02846 0.00000 -0.00016 -0.00017 -0.00033 2.02813 R6 2.05280 -0.00024 0.00038 0.00000 0.00038 2.05318 R7 2.04892 0.00017 0.00011 0.00059 0.00070 2.04962 R8 2.93855 0.00175 -0.00253 -0.00176 -0.00429 2.93426 R9 2.03512 0.00003 0.00030 0.00020 0.00050 2.03562 R10 2.84584 0.00134 -0.00144 0.00360 0.00216 2.84800 R11 2.48642 -0.00032 -0.00022 -0.00051 -0.00073 2.48569 R12 2.04901 0.00013 0.00014 0.00052 0.00066 2.04967 R13 2.05252 -0.00014 0.00025 0.00020 0.00045 2.05297 R14 2.02843 0.00001 -0.00017 -0.00015 -0.00032 2.02811 R15 2.03078 -0.00030 0.00054 -0.00018 0.00036 2.03114 A1 2.08847 -0.00013 0.00047 0.00022 0.00065 2.08912 A2 2.01274 -0.00010 -0.00181 -0.00115 -0.00300 2.00975 A3 2.18164 0.00024 0.00125 0.00137 0.00259 2.18422 A4 2.12533 0.00007 -0.00045 0.00041 -0.00005 2.12528 A5 2.12617 0.00010 0.00001 0.00060 0.00060 2.12677 A6 2.03165 -0.00017 0.00044 -0.00094 -0.00051 2.03114 A7 1.91269 -0.00091 0.00065 0.00005 0.00074 1.91343 A8 1.92256 -0.00051 -0.00269 0.00176 -0.00094 1.92163 A9 1.93834 0.00263 -0.00686 0.00630 -0.00057 1.93778 A10 1.87963 0.00030 0.00001 -0.00153 -0.00155 1.87807 A11 1.89961 -0.00095 0.00758 -0.00531 0.00227 1.90188 A12 1.90991 -0.00065 0.00174 -0.00161 0.00006 1.90997 A13 2.01271 -0.00009 -0.00181 -0.00111 -0.00296 2.00976 A14 2.08856 -0.00015 0.00051 0.00014 0.00061 2.08917 A15 2.18158 0.00025 0.00121 0.00141 0.00258 2.18416 A16 1.93825 0.00264 -0.00695 0.00637 -0.00059 1.93767 A17 1.91005 -0.00067 0.00180 -0.00174 0.00000 1.91005 A18 1.89929 -0.00091 0.00747 -0.00510 0.00237 1.90166 A19 1.92249 -0.00049 -0.00272 0.00182 -0.00092 1.92158 A20 1.91288 -0.00094 0.00074 -0.00007 0.00071 1.91359 A21 1.87978 0.00029 0.00009 -0.00162 -0.00157 1.87821 A22 2.12616 0.00011 0.00001 0.00062 0.00062 2.12678 A23 2.12534 0.00006 -0.00045 0.00039 -0.00007 2.12527 A24 2.03164 -0.00017 0.00043 -0.00094 -0.00051 2.03113 D1 -3.12795 -0.00039 0.00437 -0.01125 -0.00689 -3.13483 D2 0.00411 -0.00007 0.00207 -0.00187 0.00020 0.00430 D3 -0.01561 -0.00009 -0.00118 0.00782 0.00664 -0.00897 D4 3.11644 0.00023 -0.00348 0.01720 0.01373 3.13017 D5 -0.86900 -0.00029 -0.06076 -0.05440 -0.11517 -0.98417 D6 -2.93394 0.00021 -0.05955 -0.05362 -0.11316 -3.04710 D7 1.23038 -0.00038 -0.05523 -0.05697 -0.11222 1.11816 D8 2.30072 -0.00057 -0.05545 -0.07275 -0.12821 2.17251 D9 0.23578 -0.00008 -0.05424 -0.07197 -0.12619 0.10959 D10 -1.88308 -0.00067 -0.04992 -0.07532 -0.12525 -2.00834 D11 1.27786 0.00046 -0.00115 -0.05948 -0.06061 1.21725 D12 -0.84835 -0.00020 0.00567 -0.06476 -0.05907 -0.90742 D13 -2.89824 0.00035 0.00037 -0.05890 -0.05855 -2.95678 D14 -2.89821 0.00036 0.00038 -0.05893 -0.05856 -2.95677 D15 1.25877 -0.00030 0.00719 -0.06421 -0.05703 1.20174 D16 -0.79112 0.00025 0.00190 -0.05835 -0.05650 -0.84762 D17 -0.84840 -0.00019 0.00561 -0.06473 -0.05910 -0.90750 D18 -2.97461 -0.00085 0.01242 -0.07001 -0.05756 -3.03217 D19 1.25869 -0.00030 0.00713 -0.06415 -0.05704 1.20165 D20 1.23001 -0.00037 -0.05524 -0.05686 -0.11212 1.11790 D21 -2.93424 0.00021 -0.05956 -0.05359 -0.11313 -3.04737 D22 -0.86904 -0.00030 -0.06064 -0.05452 -0.11516 -0.98420 D23 -1.88348 -0.00066 -0.04996 -0.07504 -0.12501 -2.00849 D24 0.23546 -0.00007 -0.05428 -0.07177 -0.12602 0.10943 D25 2.30066 -0.00059 -0.05536 -0.07270 -0.12806 2.17260 D26 0.00427 -0.00007 0.00211 -0.00203 0.00008 0.00434 D27 -3.12786 -0.00039 0.00437 -0.01122 -0.00685 -3.13471 D28 3.11663 0.00023 -0.00340 0.01686 0.01346 3.13009 D29 -0.01550 -0.00009 -0.00114 0.00767 0.00653 -0.00896 Item Value Threshold Converged? Maximum Force 0.002639 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.379635 0.001800 NO RMS Displacement 0.117333 0.001200 NO Predicted change in Energy=-2.316288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519966 0.058514 -0.266355 2 1 0 -1.687239 0.033299 -1.330206 3 6 0 -1.989808 1.061215 0.443606 4 1 0 -1.837181 1.123053 1.505749 5 6 0 -0.722258 -1.095618 0.284130 6 1 0 -1.205561 -2.032223 0.020191 7 1 0 -2.544139 1.862784 -0.005891 8 1 0 -0.684200 -1.039751 1.366636 9 6 0 1.520154 0.058687 0.266337 10 1 0 1.687148 0.033553 1.330221 11 6 0 0.722702 -1.095530 -0.284292 12 1 0 0.684727 -1.039532 -1.366817 13 6 0 1.989966 1.061420 -0.443598 14 1 0 2.544055 1.863119 0.005943 15 1 0 1.205854 -2.032072 -0.020309 16 1 0 1.837480 1.123189 -1.505764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077215 0.000000 3 C 1.315373 2.072334 0.000000 4 H 2.091464 3.041823 1.074833 0.000000 5 C 1.507114 2.193564 2.506799 2.767292 0.000000 6 H 2.133574 2.514351 3.219266 3.544233 1.086497 7 H 2.090972 2.415596 1.073240 1.825390 3.486474 8 H 2.138072 3.070908 2.640199 2.454881 1.084614 9 C 3.086437 3.582871 3.654630 3.733727 2.522132 10 H 3.582633 4.297017 3.919462 3.693064 2.859120 11 C 2.522241 2.859372 3.541059 3.831366 1.552744 12 H 2.697664 2.603561 3.852779 4.391860 2.169881 13 C 3.654703 3.919814 4.077466 4.295440 3.540983 14 H 4.454999 4.799728 4.624988 4.689600 4.415916 15 H 3.444007 3.788347 4.471677 4.641523 2.165005 16 H 3.733913 3.693552 4.295581 4.751036 3.831329 6 7 8 9 10 6 H 0.000000 7 H 4.118682 0.000000 8 H 1.752065 3.710514 0.000000 9 C 3.444128 4.455037 2.697481 0.000000 10 H 3.788321 4.799487 2.603191 1.077203 0.000000 11 C 2.165249 4.416037 2.169804 1.507097 2.193544 12 H 2.546059 4.549850 3.057079 2.138040 3.070891 13 C 4.471814 4.625135 3.852665 1.315372 2.072352 14 H 5.406803 5.088208 4.549701 2.090969 2.415640 15 H 2.411756 5.406714 2.545707 2.133595 2.514434 16 H 4.641687 4.689904 4.391795 2.091459 3.041828 11 12 13 14 15 11 C 0.000000 12 H 1.084638 0.000000 13 C 2.506745 2.640072 0.000000 14 H 3.486426 3.710384 1.073230 0.000000 15 H 1.086385 1.752083 3.219270 4.118736 0.000000 16 H 2.767208 2.454690 1.074832 1.825377 3.544178 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 -1.479310 -0.054494 0.439590 2 1 0 -1.522974 -0.029235 1.515624 3 6 0 -2.027724 -1.057251 -0.211506 4 1 0 -1.998410 -1.119134 -1.284156 5 6 0 -0.750353 1.099648 -0.199137 6 1 0 -1.200098 2.036243 0.118658 7 1 0 -2.526569 -1.858824 0.298865 8 1 0 -0.837191 1.043730 -1.278822 9 6 0 1.479252 -0.054553 -0.439616 10 1 0 1.522633 -0.029463 -1.515653 11 6 0 0.750448 1.099655 0.199125 12 1 0 0.837376 1.043707 1.278825 13 6 0 2.027736 -1.057230 0.211544 14 1 0 2.526419 -1.858925 -0.298773 15 1 0 1.199941 2.036206 -0.118776 16 1 0 1.998572 -1.118954 1.284206 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3717385 2.3755420 1.8677148 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 220.0239475083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691347123 A.U. after 13 cycles Convg = 0.2194D-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 -0.001267224 -0.000052682 -0.000240423 2 1 -0.000033178 0.000131686 0.000145689 3 6 -0.000303834 -0.000515664 0.000453851 4 1 -0.000141315 0.000102142 -0.000269159 5 6 -0.000097813 0.000287700 0.000031130 6 1 0.000069971 0.000222908 -0.000347781 7 1 0.000065772 0.000124271 0.000025719 8 1 -0.000040186 -0.000292422 0.000115426 9 6 0.001271307 -0.000053303 0.000231156 10 1 0.000041782 0.000132111 -0.000138889 11 6 0.000025960 0.000335270 -0.000058082 12 1 0.000037592 -0.000305010 -0.000096655 13 6 0.000299109 -0.000513771 -0.000450503 14 1 -0.000061246 0.000128868 -0.000022142 15 1 -0.000011407 0.000168231 0.000352840 16 1 0.000144710 0.000099664 0.000267823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271307 RMS 0.000339327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003356536 RMS 0.000753883 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.71D-04 DEPred=-2.32D-04 R= 1.60D+00 SS= 1.41D+00 RLast= 4.52D-01 DXNew= 2.4000D+00 1.3563D+00 Trust test= 1.60D+00 RLast= 4.52D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00072 0.00400 0.00655 0.01725 0.01988 Eigenvalues --- 0.03203 0.03203 0.03326 0.03384 0.04233 Eigenvalues --- 0.04782 0.05434 0.05821 0.09069 0.09890 Eigenvalues --- 0.12647 0.12930 0.15979 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16038 0.21945 0.22000 Eigenvalues --- 0.22169 0.26858 0.31515 0.31810 0.35214 Eigenvalues --- 0.35389 0.35495 0.35517 0.36438 0.36452 Eigenvalues --- 0.36598 0.36768 0.36784 0.36866 0.39528 Eigenvalues --- 0.62991 0.631351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.25715947D-05. DIIS coeffs: 2.86099 -2.05099 0.19000 Iteration 1 RMS(Cart)= 0.22806406 RMS(Int)= 0.03346232 Iteration 2 RMS(Cart)= 0.06162661 RMS(Int)= 0.00108327 Iteration 3 RMS(Cart)= 0.00213493 RMS(Int)= 0.00004205 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00004204 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03564 -0.00014 0.00076 -0.00088 -0.00011 2.03553 R2 2.48569 0.00003 -0.00125 0.00086 -0.00039 2.48531 R3 2.84803 0.00069 0.00460 -0.00210 0.00249 2.85053 R4 2.03114 -0.00028 0.00041 0.00006 0.00047 2.03161 R5 2.02813 0.00005 -0.00054 0.00016 -0.00038 2.02775 R6 2.05318 -0.00014 0.00052 0.00083 0.00135 2.05453 R7 2.04962 0.00010 0.00125 0.00016 0.00141 2.05103 R8 2.93426 0.00160 -0.00674 -0.00232 -0.00906 2.92520 R9 2.03562 -0.00013 0.00078 -0.00089 -0.00010 2.03552 R10 2.84800 0.00070 0.00473 -0.00217 0.00256 2.85056 R11 2.48569 0.00003 -0.00124 0.00086 -0.00038 2.48531 R12 2.04967 0.00008 0.00116 0.00021 0.00137 2.05104 R13 2.05297 -0.00006 0.00071 0.00080 0.00151 2.05449 R14 2.02811 0.00006 -0.00051 0.00014 -0.00036 2.02775 R15 2.03114 -0.00028 0.00041 0.00007 0.00048 2.03161 A1 2.08912 -0.00003 0.00098 0.00079 0.00166 2.09078 A2 2.00975 0.00025 -0.00468 0.00279 -0.00200 2.00775 A3 2.18422 -0.00021 0.00420 -0.00366 0.00043 2.18465 A4 2.12528 0.00016 0.00013 0.00184 0.00194 2.12722 A5 2.12677 -0.00001 0.00111 -0.00130 -0.00022 2.12654 A6 2.03114 -0.00015 -0.00117 -0.00059 -0.00178 2.02935 A7 1.91343 -0.00113 0.00106 -0.00677 -0.00571 1.90772 A8 1.92163 -0.00086 -0.00042 -0.00402 -0.00453 1.91710 A9 1.93778 0.00335 0.00233 0.01500 0.01731 1.95508 A10 1.87807 0.00048 -0.00290 0.00046 -0.00244 1.87563 A11 1.90188 -0.00128 0.00049 -0.00873 -0.00821 1.89367 A12 1.90997 -0.00066 -0.00075 0.00356 0.00281 1.91278 A13 2.00976 0.00025 -0.00461 0.00272 -0.00200 2.00776 A14 2.08917 -0.00004 0.00088 0.00085 0.00162 2.09079 A15 2.18416 -0.00020 0.00422 -0.00364 0.00046 2.18462 A16 1.93767 0.00336 0.00233 0.01507 0.01738 1.95505 A17 1.91005 -0.00067 -0.00089 0.00363 0.00274 1.91279 A18 1.90166 -0.00125 0.00073 -0.00881 -0.00805 1.89361 A19 1.92158 -0.00086 -0.00037 -0.00406 -0.00451 1.91707 A20 1.91359 -0.00115 0.00096 -0.00676 -0.00580 1.90779 A21 1.87821 0.00047 -0.00296 0.00042 -0.00254 1.87567 A22 2.12678 -0.00001 0.00114 -0.00134 -0.00023 2.12655 A23 2.12527 0.00016 0.00009 0.00188 0.00195 2.12722 A24 2.03113 -0.00015 -0.00117 -0.00059 -0.00179 2.02934 D1 -3.13483 -0.00010 -0.01497 0.01917 0.00417 -3.13066 D2 0.00430 -0.00018 -0.00065 -0.00638 -0.00706 -0.00276 D3 -0.00897 0.00006 0.01294 0.01309 0.02606 0.01709 D4 3.13017 -0.00002 0.02726 -0.01246 0.01483 -3.13819 D5 -0.98417 -0.00025 -0.18443 -0.06047 -0.24490 -1.22908 D6 -3.04710 0.00037 -0.18128 -0.05450 -0.23582 3.00026 D7 1.11816 -0.00044 -0.18166 -0.06621 -0.24788 0.87029 D8 2.17251 -0.00041 -0.21131 -0.05462 -0.26590 1.90662 D9 0.10959 0.00021 -0.20815 -0.04866 -0.25682 -0.14723 D10 -2.00834 -0.00060 -0.20854 -0.06037 -0.26887 -2.27721 D11 1.21725 0.00048 -0.11222 -0.05714 -0.16931 1.04794 D12 -0.90742 -0.00019 -0.11272 -0.06431 -0.17703 -1.08445 D13 -2.95678 0.00034 -0.10913 -0.06181 -0.17091 -3.12769 D14 -2.95677 0.00035 -0.10917 -0.06181 -0.17095 -3.12773 D15 1.20174 -0.00032 -0.10967 -0.06898 -0.17867 1.02307 D16 -0.84762 0.00022 -0.10608 -0.06648 -0.17255 -1.02017 D17 -0.90750 -0.00018 -0.11274 -0.06426 -0.17701 -1.08450 D18 -3.03217 -0.00085 -0.11323 -0.07143 -0.18472 3.06629 D19 1.20165 -0.00032 -0.10965 -0.06893 -0.17861 1.02305 D20 1.11790 -0.00043 -0.18147 -0.06588 -0.24736 0.87054 D21 -3.04737 0.00037 -0.18123 -0.05406 -0.23533 3.00049 D22 -0.98420 -0.00026 -0.18448 -0.06009 -0.24458 -1.22878 D23 -2.00849 -0.00059 -0.20807 -0.06048 -0.26852 -2.27701 D24 0.10943 0.00022 -0.20782 -0.04866 -0.25650 -0.14706 D25 2.17260 -0.00042 -0.21108 -0.05469 -0.26574 1.90686 D26 0.00434 -0.00018 -0.00090 -0.00612 -0.00704 -0.00270 D27 -3.13471 -0.00011 -0.01490 0.01881 0.00388 -3.13083 D28 3.13009 -0.00002 0.02673 -0.01173 0.01502 -3.13808 D29 -0.00896 0.00005 0.01272 0.01320 0.02595 0.01699 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.813463 0.001800 NO RMS Displacement 0.268180 0.001200 NO Predicted change in Energy=-3.877639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498713 0.160608 -0.192850 2 1 0 -1.449477 0.357407 -1.250729 3 6 0 -2.203399 0.951311 0.586812 4 1 0 -2.267647 0.792020 1.648085 5 6 0 -0.725953 -1.050168 0.267840 6 1 0 -1.223800 -1.949961 -0.085075 7 1 0 -2.736335 1.798793 0.200587 8 1 0 -0.713801 -1.088686 1.352447 9 6 0 1.498959 0.160753 0.192822 10 1 0 1.449886 0.357398 1.250733 11 6 0 0.726328 -1.050111 -0.267906 12 1 0 0.714192 -1.088569 -1.352518 13 6 0 2.203400 0.951649 -0.586873 14 1 0 2.736337 1.799121 -0.200637 15 1 0 1.224168 -1.949881 0.085001 16 1 0 2.267590 0.792420 -1.648160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077155 0.000000 3 C 1.315168 2.073084 0.000000 4 H 2.092602 3.043257 1.075082 0.000000 5 C 1.508434 2.193355 2.508089 2.770479 0.000000 6 H 2.131125 2.594924 3.135032 3.407627 1.087210 7 H 2.090490 2.416592 1.073040 1.824420 3.487511 8 H 2.136532 3.067399 2.639449 2.457416 1.085359 9 C 3.022380 3.288736 3.806267 4.087005 2.534205 10 H 3.288906 3.829311 3.760322 3.763886 2.771570 11 C 2.534222 2.771493 3.649594 4.003543 1.547949 12 H 2.793246 2.604356 4.053943 4.629427 2.168192 13 C 3.806132 3.759965 4.560418 5.001077 3.649509 14 H 4.540973 4.549975 5.073446 5.428802 4.508367 15 H 3.456219 3.775730 4.518512 4.706807 2.155432 16 H 4.086827 3.763479 5.001009 5.606568 4.003435 6 7 8 9 10 6 H 0.000000 7 H 4.052471 0.000000 8 H 1.751674 3.708768 0.000000 9 C 3.456263 4.541029 2.793231 0.000000 10 H 3.775829 4.550261 2.604429 1.077150 0.000000 11 C 2.155495 4.508411 2.168181 1.508450 2.193372 12 H 2.470672 4.759741 3.058759 2.136526 3.067407 13 C 4.518499 5.073334 4.053886 1.315172 2.073092 14 H 5.454508 5.487360 4.759722 2.090494 2.416609 15 H 2.453869 5.454494 2.470588 2.131177 2.594883 16 H 4.706771 5.428620 4.629352 2.092609 3.043265 11 12 13 14 15 11 C 0.000000 12 H 1.085361 0.000000 13 C 2.508091 2.639401 0.000000 14 H 3.487518 3.708727 1.073038 0.000000 15 H 1.087187 1.751684 3.135153 4.052562 0.000000 16 H 2.770470 2.457350 1.075083 1.824415 3.407755 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 1.436825 -0.148439 -0.468126 2 1 0 1.191749 -0.345259 -1.498399 3 6 0 2.274138 -0.939170 0.166949 4 1 0 2.534592 -0.779860 1.197766 5 6 0 0.763264 1.062396 0.128167 6 1 0 1.186866 1.962149 -0.311186 7 1 0 2.725922 -1.786694 -0.311600 8 1 0 0.952982 1.100938 1.196121 9 6 0 -1.436873 -0.148386 0.468166 10 1 0 -1.191974 -0.345011 1.498514 11 6 0 -0.763305 1.062418 -0.128221 12 1 0 -0.953035 1.100852 -1.196179 13 6 0 -2.274042 -0.939254 -0.166934 14 1 0 -2.725925 -1.786684 0.311682 15 1 0 -1.186797 1.962228 0.311064 16 1 0 -2.534424 -0.780045 -1.197787 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0249428 2.1046823 1.7425447 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 218.3878929718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691469378 A.U. after 13 cycles Convg = 0.2103D-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 0.000101187 -0.000580777 -0.002021971 2 1 -0.000550273 0.000229013 0.000265593 3 6 0.000770247 0.000807948 0.001131873 4 1 -0.000174910 -0.000122942 -0.000287055 5 6 -0.000466611 -0.000012440 0.001027605 6 1 0.000178845 0.000021605 0.000068807 7 1 -0.000366103 -0.000114278 -0.000156685 8 1 -0.000067843 -0.000226558 -0.000179883 9 6 -0.000095184 -0.000593652 0.002013817 10 1 0.000546595 0.000232447 -0.000263683 11 6 0.000448514 0.000008259 -0.001031017 12 1 0.000067092 -0.000230372 0.000182172 13 6 -0.000759616 0.000795746 -0.001127264 14 1 0.000361544 -0.000109064 0.000156994 15 1 -0.000162317 0.000014715 -0.000066671 16 1 0.000168833 -0.000119650 0.000287368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021971 RMS 0.000613848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000944922 RMS 0.000319571 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.22D-04 DEPred=-3.88D-04 R= 3.15D-01 Trust test= 3.15D-01 RLast= 1.03D+00 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00151 0.00398 0.00655 0.01727 0.01991 Eigenvalues --- 0.03203 0.03203 0.03331 0.03420 0.04126 Eigenvalues --- 0.04708 0.05414 0.05727 0.09226 0.10040 Eigenvalues --- 0.12756 0.13047 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16058 0.21956 0.21963 Eigenvalues --- 0.22000 0.26470 0.31515 0.31854 0.34932 Eigenvalues --- 0.35384 0.35497 0.35520 0.36267 0.36438 Eigenvalues --- 0.36467 0.36767 0.36780 0.36866 0.37479 Eigenvalues --- 0.62991 0.631771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.33534432D-05. DIIS coeffs: 0.54577 0.38449 -0.15055 0.22029 EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -231.690976517365 Crem=-0.678D-02 En-DIIS coeffs: 0.60784 0.01731 -0.00678 0.38163 Iteration 1 RMS(Cart)= 0.16206055 RMS(Int)= 0.01081253 Iteration 2 RMS(Cart)= 0.01580026 RMS(Int)= 0.00008651 Iteration 3 RMS(Cart)= 0.00013422 RMS(Int)= 0.00001024 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03553 -0.00024 -0.00046 -0.00028 -0.00074 2.03479 R2 2.48531 0.00063 0.00064 0.00042 0.00106 2.48637 R3 2.85053 0.00061 -0.00038 0.00091 0.00054 2.85106 R4 2.03161 -0.00025 -0.00085 -0.00032 -0.00117 2.03044 R5 2.02775 0.00015 0.00043 0.00016 0.00059 2.02834 R6 2.05453 -0.00012 -0.00105 -0.00013 -0.00117 2.05336 R7 2.05103 -0.00017 -0.00092 -0.00012 -0.00104 2.04999 R8 2.92520 0.00049 0.00767 0.00116 0.00882 2.93402 R9 2.03552 -0.00024 -0.00045 -0.00027 -0.00072 2.03480 R10 2.85056 0.00060 -0.00039 0.00088 0.00050 2.85105 R11 2.48531 0.00062 0.00063 0.00041 0.00105 2.48636 R12 2.05104 -0.00017 -0.00092 -0.00013 -0.00106 2.04998 R13 2.05449 -0.00011 -0.00101 -0.00008 -0.00109 2.05339 R14 2.02775 0.00015 0.00043 0.00017 0.00060 2.02834 R15 2.03161 -0.00026 -0.00085 -0.00032 -0.00118 2.03044 A1 2.09078 -0.00015 -0.00136 -0.00049 -0.00185 2.08893 A2 2.00775 0.00094 0.00370 0.00268 0.00637 2.01412 A3 2.18465 -0.00079 -0.00237 -0.00216 -0.00453 2.18012 A4 2.12722 0.00001 -0.00029 -0.00007 -0.00038 2.12684 A5 2.12654 -0.00005 -0.00014 -0.00005 -0.00021 2.12633 A6 2.02935 0.00005 0.00046 0.00022 0.00066 2.03001 A7 1.90772 -0.00009 0.00132 -0.00163 -0.00030 1.90742 A8 1.91710 0.00026 0.00478 -0.00011 0.00467 1.92177 A9 1.95508 -0.00004 0.00021 -0.00191 -0.00171 1.95338 A10 1.87563 -0.00008 0.00153 -0.00143 0.00014 1.87577 A11 1.89367 0.00008 -0.00513 0.00419 -0.00093 1.89274 A12 1.91278 -0.00014 -0.00284 0.00094 -0.00189 1.91089 A13 2.00776 0.00094 0.00368 0.00269 0.00637 2.01412 A14 2.09079 -0.00015 -0.00137 -0.00049 -0.00186 2.08893 A15 2.18462 -0.00079 -0.00234 -0.00217 -0.00451 2.18011 A16 1.95505 -0.00003 0.00027 -0.00196 -0.00169 1.95336 A17 1.91279 -0.00014 -0.00286 0.00093 -0.00191 1.91088 A18 1.89361 0.00009 -0.00512 0.00432 -0.00079 1.89282 A19 1.91707 0.00026 0.00480 -0.00009 0.00471 1.92177 A20 1.90779 -0.00010 0.00127 -0.00169 -0.00041 1.90738 A21 1.87567 -0.00008 0.00149 -0.00145 0.00009 1.87576 A22 2.12655 -0.00005 -0.00015 -0.00005 -0.00022 2.12633 A23 2.12722 0.00001 -0.00029 -0.00008 -0.00039 2.12683 A24 2.02934 0.00005 0.00046 0.00023 0.00067 2.03002 D1 -3.13066 -0.00021 -0.00337 -0.00113 -0.00450 -3.13516 D2 -0.00276 0.00034 0.00065 0.00757 0.00822 0.00546 D3 0.01709 -0.00022 -0.01155 -0.00668 -0.01823 -0.00114 D4 -3.13819 0.00032 -0.00753 0.00201 -0.00551 3.13948 D5 -1.22908 0.00021 0.19927 -0.02892 0.17034 -1.05874 D6 3.00026 0.00021 0.19375 -0.02616 0.16760 -3.11532 D7 0.87029 0.00023 0.19386 -0.02598 0.16788 1.03817 D8 1.90662 0.00023 0.20714 -0.02361 0.18352 2.09013 D9 -0.14723 0.00022 0.20162 -0.02085 0.18078 0.03355 D10 -2.27721 0.00024 0.20173 -0.02067 0.18106 -2.09614 D11 1.04794 0.00032 0.09025 0.01767 0.10793 1.15587 D12 -1.08445 0.00011 0.08597 0.01846 0.10442 -0.98003 D13 -3.12769 0.00024 0.08861 0.01721 0.10583 -3.02187 D14 -3.12773 0.00024 0.08862 0.01724 0.10587 -3.02186 D15 1.02307 0.00003 0.08433 0.01803 0.10236 1.12543 D16 -1.02017 0.00016 0.08697 0.01678 0.10377 -0.91641 D17 -1.08450 0.00011 0.08602 0.01844 0.10446 -0.98004 D18 3.06629 -0.00009 0.08174 0.01923 0.10095 -3.11594 D19 1.02305 0.00003 0.08438 0.01799 0.10236 1.12541 D20 0.87054 0.00023 0.19362 -0.02593 0.16770 1.03824 D21 3.00049 0.00021 0.19356 -0.02614 0.16742 -3.11528 D22 -1.22878 0.00021 0.19901 -0.02895 0.17005 -1.05873 D23 -2.27701 0.00025 0.20154 -0.02061 0.18093 -2.09608 D24 -0.14706 0.00022 0.20147 -0.02082 0.18065 0.03359 D25 1.90686 0.00022 0.20692 -0.02363 0.18328 2.09014 D26 -0.00270 0.00033 0.00065 0.00749 0.00814 0.00543 D27 -3.13083 -0.00020 -0.00327 -0.00105 -0.00432 -3.13515 D28 -3.13808 0.00031 -0.00758 0.00193 -0.00565 3.13946 D29 0.01699 -0.00022 -0.01150 -0.00661 -0.01811 -0.00112 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.508110 0.001800 NO RMS Displacement 0.166998 0.001200 NO Predicted change in Energy=-2.400724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522382 0.096122 -0.246968 2 1 0 -1.617835 0.151701 -1.318054 3 6 0 -2.077049 1.021948 0.505582 4 1 0 -1.998767 1.003896 1.577035 5 6 0 -0.726945 -1.076177 0.271897 6 1 0 -1.208646 -2.000635 -0.034728 7 1 0 -2.632088 1.837578 0.082780 8 1 0 -0.707678 -1.063077 1.356455 9 6 0 1.522603 0.096262 0.246920 10 1 0 1.618099 0.151794 1.318006 11 6 0 0.727298 -1.076106 -0.271978 12 1 0 0.708017 -1.062972 -1.356529 13 6 0 2.077118 1.022198 -0.505605 14 1 0 2.632053 1.837890 -0.082781 15 1 0 1.209163 -2.000514 0.034604 16 1 0 1.998775 1.004200 -1.577054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076766 0.000000 3 C 1.315728 2.072162 0.000000 4 H 2.092364 3.041856 1.074461 0.000000 5 C 1.508717 2.197570 2.505897 2.765434 0.000000 6 H 2.130696 2.539077 3.190935 3.499897 1.086590 7 H 2.091136 2.415207 1.073351 1.824533 3.486446 8 H 2.139731 3.075234 2.635620 2.447028 1.084808 9 C 3.084778 3.509211 3.725761 3.872086 2.536868 10 H 3.509254 4.173737 3.882181 3.724902 2.846311 11 C 2.536889 2.846301 3.587589 3.895727 1.552618 12 H 2.747600 2.624214 3.946004 4.494933 2.170498 13 C 3.725709 3.882076 4.275465 4.577178 3.587541 14 H 4.507775 4.736103 4.815348 4.989491 4.460991 15 H 3.454925 3.801793 4.489576 4.657939 2.158523 16 H 3.871986 3.724742 4.577120 5.092015 3.895656 6 7 8 9 10 6 H 0.000000 7 H 4.095348 0.000000 8 H 1.750820 3.706670 0.000000 9 C 3.454855 4.507835 2.747597 0.000000 10 H 3.801753 4.736216 2.624239 1.076768 0.000000 11 C 2.158454 4.461040 2.170512 1.508712 2.197570 12 H 2.509974 4.652000 3.060143 2.139725 3.075231 13 C 4.489486 4.815356 3.945976 1.315726 2.072162 14 H 5.430244 5.266743 4.651969 2.091136 2.415207 15 H 2.418803 5.430330 2.510052 2.130679 2.539051 16 H 4.657827 4.989434 4.494886 2.092360 3.041855 11 12 13 14 15 11 C 0.000000 12 H 1.084802 0.000000 13 C 2.505887 2.635611 0.000000 14 H 3.486439 3.706663 1.073353 0.000000 15 H 1.086608 1.750824 3.190918 4.095331 0.000000 16 H 2.765420 2.447016 1.074461 1.824536 3.499891 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 1.471516 -0.088248 -0.462152 2 1 0 1.412796 -0.143825 -1.535879 3 6 0 2.128069 -1.014103 0.203333 4 1 0 2.203833 -0.996053 1.274968 5 6 0 0.758518 1.084085 0.165142 6 1 0 1.191456 2.008522 -0.207226 7 1 0 2.616895 -1.829756 -0.294504 8 1 0 0.894564 1.070981 1.241305 9 6 0 -1.471529 -0.088252 0.462156 10 1 0 -1.412858 -0.143785 1.535889 11 6 0 -0.758560 1.084083 -0.165155 12 1 0 -0.894592 1.070954 -1.241313 13 6 0 -2.128012 -1.014159 -0.203323 14 1 0 -2.616807 -1.829828 0.294522 15 1 0 -1.191582 2.008511 0.207191 16 1 0 -2.203714 -0.996159 -1.274963 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5862182 2.2488743 1.8122131 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 219.0614675126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691616270 A.U. after 12 cycles Convg = 0.6746D-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 0.000415042 0.000210131 0.000794569 2 1 0.000043017 -0.000177936 -0.000053181 3 6 -0.000368640 -0.000280804 -0.000256103 4 1 0.000002985 -0.000002019 0.000035826 5 6 0.000142848 0.000169901 -0.000394322 6 1 -0.000005804 -0.000153334 -0.000069957 7 1 0.000086756 0.000052455 0.000036649 8 1 -0.000075963 0.000174411 0.000014766 9 6 -0.000411301 0.000212039 -0.000794073 10 1 -0.000043730 -0.000178209 0.000051672 11 6 -0.000132855 0.000170501 0.000401867 12 1 0.000076552 0.000175071 -0.000019240 13 6 0.000368131 -0.000275040 0.000256576 14 1 -0.000086382 0.000050842 -0.000037746 15 1 -0.000008919 -0.000145688 0.000068773 16 1 -0.000001738 -0.000002323 -0.000036077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794569 RMS 0.000245327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000440262 RMS 0.000166510 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.47D-04 DEPred=-2.40D-04 R= 6.12D-01 SS= 1.41D+00 RLast= 6.84D-01 DXNew= 2.4000D+00 2.0511D+00 Trust test= 6.12D-01 RLast= 6.84D-01 DXMaxT set to 2.05D+00 Eigenvalues --- 0.00173 0.00395 0.00655 0.01722 0.02012 Eigenvalues --- 0.03203 0.03203 0.03336 0.03409 0.04136 Eigenvalues --- 0.04673 0.05424 0.05672 0.09203 0.10040 Eigenvalues --- 0.12745 0.12983 0.15891 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16033 0.20736 0.21961 Eigenvalues --- 0.22000 0.25425 0.31515 0.31642 0.34188 Eigenvalues --- 0.35380 0.35492 0.35516 0.36120 0.36439 Eigenvalues --- 0.36498 0.36761 0.36771 0.36866 0.37107 Eigenvalues --- 0.62991 0.630561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.96079054D-06. DIIS coeffs: 0.73507 0.28447 0.07063 -0.12821 0.03805 Iteration 1 RMS(Cart)= 0.05802502 RMS(Int)= 0.00128670 Iteration 2 RMS(Cart)= 0.00179394 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03479 0.00004 0.00021 -0.00014 0.00006 2.03486 R2 2.48637 -0.00015 -0.00033 0.00017 -0.00016 2.48620 R3 2.85106 -0.00044 0.00023 -0.00088 -0.00064 2.85042 R4 2.03044 0.00004 0.00030 -0.00009 0.00021 2.03065 R5 2.02834 -0.00002 -0.00018 0.00008 -0.00009 2.02825 R6 2.05336 0.00015 0.00033 0.00027 0.00061 2.05396 R7 2.04999 0.00002 0.00036 -0.00014 0.00022 2.05021 R8 2.93402 -0.00019 -0.00265 -0.00030 -0.00295 2.93107 R9 2.03480 0.00004 0.00020 -0.00014 0.00006 2.03486 R10 2.85105 -0.00043 0.00026 -0.00088 -0.00063 2.85042 R11 2.48636 -0.00015 -0.00033 0.00017 -0.00016 2.48621 R12 2.04998 0.00002 0.00035 -0.00012 0.00023 2.05021 R13 2.05339 0.00014 0.00033 0.00025 0.00058 2.05397 R14 2.02834 -0.00002 -0.00018 0.00008 -0.00010 2.02825 R15 2.03044 0.00004 0.00030 -0.00009 0.00021 2.03065 A1 2.08893 0.00003 0.00053 -0.00001 0.00052 2.08945 A2 2.01412 -0.00033 -0.00182 0.00040 -0.00143 2.01269 A3 2.18012 0.00030 0.00132 -0.00038 0.00093 2.18105 A4 2.12684 -0.00003 0.00018 -0.00012 0.00007 2.12690 A5 2.12633 0.00005 0.00010 0.00007 0.00018 2.12652 A6 2.03001 -0.00002 -0.00030 0.00004 -0.00025 2.02976 A7 1.90742 0.00000 -0.00003 0.00015 0.00012 1.90754 A8 1.92177 -0.00030 -0.00115 -0.00115 -0.00230 1.91947 A9 1.95338 0.00038 0.00142 0.00032 0.00174 1.95511 A10 1.87577 0.00009 -0.00023 0.00015 -0.00007 1.87571 A11 1.89274 -0.00027 -0.00046 -0.00031 -0.00077 1.89198 A12 1.91089 0.00008 0.00039 0.00084 0.00123 1.91213 A13 2.01412 -0.00033 -0.00181 0.00039 -0.00143 2.01269 A14 2.08893 0.00003 0.00053 0.00000 0.00052 2.08945 A15 2.18011 0.00031 0.00132 -0.00038 0.00093 2.18105 A16 1.95336 0.00038 0.00142 0.00034 0.00176 1.95512 A17 1.91088 0.00009 0.00038 0.00086 0.00124 1.91212 A18 1.89282 -0.00028 -0.00047 -0.00037 -0.00084 1.89198 A19 1.92177 -0.00030 -0.00115 -0.00115 -0.00230 1.91947 A20 1.90738 0.00001 -0.00001 0.00016 0.00015 1.90753 A21 1.87576 0.00009 -0.00022 0.00016 -0.00006 1.87570 A22 2.12633 0.00005 0.00011 0.00007 0.00018 2.12652 A23 2.12683 -0.00003 0.00018 -0.00011 0.00007 2.12690 A24 2.03002 -0.00002 -0.00030 0.00004 -0.00025 2.02976 D1 -3.13516 -0.00007 0.00022 -0.00235 -0.00213 -3.13729 D2 0.00546 -0.00015 -0.00250 -0.00098 -0.00347 0.00199 D3 -0.00114 0.00006 0.00605 -0.00001 0.00604 0.00490 D4 3.13948 -0.00002 0.00333 0.00137 0.00470 -3.13901 D5 -1.05874 -0.00003 -0.05431 0.00040 -0.05390 -1.11264 D6 -3.11532 0.00003 -0.05334 0.00080 -0.05254 3.11532 D7 1.03817 -0.00012 -0.05400 0.00032 -0.05368 0.98449 D8 2.09013 -0.00016 -0.05991 -0.00185 -0.06176 2.02837 D9 0.03355 -0.00009 -0.05895 -0.00145 -0.06040 -0.02684 D10 -2.09614 -0.00025 -0.05960 -0.00194 -0.06153 -2.15768 D11 1.15587 -0.00011 -0.03725 0.00358 -0.03367 1.12220 D12 -0.98003 -0.00005 -0.03701 0.00421 -0.03280 -1.01283 D13 -3.02187 -0.00005 -0.03669 0.00375 -0.03294 -3.05481 D14 -3.02186 -0.00005 -0.03671 0.00376 -0.03295 -3.05480 D15 1.12543 0.00002 -0.03646 0.00438 -0.03208 1.09335 D16 -0.91641 0.00002 -0.03614 0.00393 -0.03222 -0.94862 D17 -0.98004 -0.00004 -0.03701 0.00423 -0.03278 -1.01282 D18 -3.11594 0.00002 -0.03677 0.00486 -0.03191 3.13533 D19 1.12541 0.00002 -0.03645 0.00440 -0.03205 1.09336 D20 1.03824 -0.00013 -0.05393 0.00025 -0.05367 0.98456 D21 -3.11528 0.00003 -0.05328 0.00078 -0.05251 3.11540 D22 -1.05873 -0.00003 -0.05424 0.00039 -0.05385 -1.11258 D23 -2.09608 -0.00025 -0.05953 -0.00198 -0.06152 -2.15759 D24 0.03359 -0.00009 -0.05889 -0.00146 -0.06035 -0.02676 D25 2.09014 -0.00015 -0.05984 -0.00185 -0.06169 2.02845 D26 0.00543 -0.00015 -0.00249 -0.00096 -0.00345 0.00198 D27 -3.13515 -0.00007 0.00017 -0.00232 -0.00214 -3.13729 D28 3.13946 -0.00002 0.00334 0.00137 0.00470 -3.13902 D29 -0.00112 0.00006 0.00601 0.00001 0.00601 0.00489 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.180138 0.001800 NO RMS Displacement 0.057607 0.001200 NO Predicted change in Energy=-3.996636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515999 0.118012 -0.231311 2 1 0 -1.564862 0.218987 -1.302251 3 6 0 -2.123624 0.997948 0.535122 4 1 0 -2.094085 0.932597 1.607300 5 6 0 -0.726949 -1.065896 0.269653 6 1 0 -1.212414 -1.983395 -0.052672 7 1 0 -2.674631 1.822163 0.123981 8 1 0 -0.711932 -1.069107 1.354469 9 6 0 1.516233 0.118159 0.231261 10 1 0 1.565148 0.219071 1.302206 11 6 0 0.727297 -1.065815 -0.269732 12 1 0 0.712277 -1.069004 -1.354546 13 6 0 2.123696 0.998227 -0.535150 14 1 0 2.674614 1.822492 -0.123989 15 1 0 1.212865 -1.983274 0.052569 16 1 0 2.094100 0.932943 -1.607331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076799 0.000000 3 C 1.315643 2.072423 0.000000 4 H 2.092421 3.042171 1.074574 0.000000 5 C 1.508378 2.196339 2.506118 2.766285 0.000000 6 H 2.130724 2.556590 3.172415 3.469274 1.086910 7 H 2.091122 2.415761 1.073301 1.824444 3.486484 8 H 2.137867 3.073246 2.633804 2.445627 1.084924 9 C 3.067313 3.443105 3.756983 3.948568 2.536795 10 H 3.443161 4.071874 3.847351 3.740613 2.823299 11 C 2.536790 2.823262 3.610355 3.934094 1.551054 12 H 2.763309 2.616681 3.985658 4.544734 2.170116 13 C 3.756924 3.847222 4.380092 4.731181 3.610331 14 H 4.525264 4.683235 4.912982 5.150705 4.479774 15 H 3.455820 3.794899 4.500301 4.674978 2.156754 16 H 3.948462 3.740428 4.731122 5.279653 3.934049 6 7 8 9 10 6 H 0.000000 7 H 4.080632 0.000000 8 H 1.751128 3.704825 0.000000 9 C 3.455817 4.525316 2.763316 0.000000 10 H 3.794918 4.683358 2.616721 1.076800 0.000000 11 C 2.156745 4.479793 2.170120 1.508380 2.196341 12 H 2.497083 4.692125 3.060577 2.137870 3.073248 13 C 4.500276 4.912969 3.985639 1.315643 2.072423 14 H 5.440483 5.354990 4.692108 2.091124 2.415762 15 H 2.427562 5.440504 2.497096 2.130725 2.556564 16 H 4.674936 5.150626 4.544697 2.092420 3.042171 11 12 13 14 15 11 C 0.000000 12 H 1.084923 0.000000 13 C 2.506122 2.633811 0.000000 14 H 3.486488 3.704833 1.073302 0.000000 15 H 1.086915 1.751128 3.172440 4.080654 0.000000 16 H 2.766289 2.445634 1.074574 1.824444 3.469317 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 1.460400 -0.108373 -0.468283 2 1 0 1.339173 -0.209349 -1.533461 3 6 0 2.181602 -0.988346 0.192347 4 1 0 2.322103 -0.922996 1.255690 5 6 0 0.760632 1.075578 0.151223 6 1 0 1.189027 1.993050 -0.243869 7 1 0 2.660560 -1.812591 -0.300801 8 1 0 0.917469 1.078788 1.224746 9 6 0 -1.460428 -0.108351 0.468290 10 1 0 -1.339263 -0.209262 1.533481 11 6 0 -0.760645 1.075580 -0.151242 12 1 0 -0.917478 1.078771 -1.224765 13 6 0 -2.181565 -0.988383 -0.192333 14 1 0 -2.660526 -1.812617 0.300833 15 1 0 -1.189041 1.993066 0.243828 16 1 0 -2.322003 -0.923098 -1.255688 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7300044 2.1921758 1.7865395 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 218.7687018408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666564 A.U. after 10 cycles Convg = 0.9117D-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 0.000011084 -0.000062938 0.000072085 2 1 0.000016740 0.000023824 -0.000015252 3 6 -0.000081518 -0.000009606 -0.000029870 4 1 0.000025574 0.000011305 0.000007457 5 6 0.000034387 0.000072461 -0.000080243 6 1 0.000001653 -0.000023336 -0.000005459 7 1 0.000018030 0.000001354 0.000001452 8 1 0.000027416 -0.000013051 0.000003325 9 6 -0.000012594 -0.000062979 -0.000072021 10 1 -0.000017032 0.000023821 0.000015046 11 6 -0.000030088 0.000069920 0.000082454 12 1 -0.000027393 -0.000012392 -0.000004334 13 6 0.000081236 -0.000009522 0.000029787 14 1 -0.000017926 0.000000669 -0.000001562 15 1 -0.000004084 -0.000020863 0.000004667 16 1 -0.000025485 0.000011333 -0.000007532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082454 RMS 0.000037266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077428 RMS 0.000023870 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.03D-05 DEPred=-4.00D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 2.22D-01 DXNew= 3.4495D+00 6.6625D-01 Trust test= 1.26D+00 RLast= 2.22D-01 DXMaxT set to 2.05D+00 Eigenvalues --- 0.00144 0.00395 0.00655 0.01723 0.02039 Eigenvalues --- 0.03203 0.03203 0.03338 0.03414 0.04126 Eigenvalues --- 0.04650 0.05420 0.05649 0.09221 0.10068 Eigenvalues --- 0.12755 0.12920 0.15872 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16039 0.20455 0.21963 Eigenvalues --- 0.22000 0.24709 0.31348 0.31515 0.34287 Eigenvalues --- 0.35379 0.35490 0.35515 0.36229 0.36439 Eigenvalues --- 0.36527 0.36760 0.36771 0.36866 0.37212 Eigenvalues --- 0.62991 0.630281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.21317241D-07. DIIS coeffs: 0.92077 0.04992 0.04664 -0.02370 0.00637 Iteration 1 RMS(Cart)= 0.00418142 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03486 0.00002 0.00001 0.00003 0.00004 2.03489 R2 2.48620 0.00001 -0.00002 0.00004 0.00002 2.48622 R3 2.85042 -0.00003 0.00006 -0.00011 -0.00004 2.85038 R4 2.03065 0.00001 0.00002 0.00000 0.00002 2.03068 R5 2.02825 -0.00001 -0.00001 -0.00001 -0.00002 2.02822 R6 2.05396 0.00002 0.00001 0.00006 0.00007 2.05403 R7 2.05021 0.00000 0.00003 -0.00001 0.00002 2.05023 R8 2.93107 -0.00007 -0.00015 -0.00026 -0.00041 2.93066 R9 2.03486 0.00002 0.00001 0.00003 0.00004 2.03489 R10 2.85042 -0.00004 0.00007 -0.00011 -0.00005 2.85038 R11 2.48621 0.00001 -0.00002 0.00004 0.00002 2.48622 R12 2.05021 0.00000 0.00003 -0.00001 0.00002 2.05023 R13 2.05397 0.00002 0.00001 0.00005 0.00006 2.05403 R14 2.02825 -0.00001 -0.00001 -0.00001 -0.00003 2.02822 R15 2.03065 0.00001 0.00002 0.00000 0.00002 2.03068 A1 2.08945 -0.00003 0.00004 -0.00017 -0.00014 2.08931 A2 2.01269 -0.00001 -0.00009 0.00009 0.00000 2.01270 A3 2.18105 0.00004 0.00005 0.00008 0.00013 2.18118 A4 2.12690 0.00000 0.00004 -0.00006 -0.00002 2.12689 A5 2.12652 0.00000 -0.00002 0.00001 0.00000 2.12651 A6 2.02976 0.00000 -0.00003 0.00005 0.00002 2.02978 A7 1.90754 -0.00002 -0.00010 0.00009 -0.00001 1.90753 A8 1.91947 0.00000 -0.00003 0.00015 0.00012 1.91959 A9 1.95511 0.00008 0.00022 0.00008 0.00029 1.95540 A10 1.87571 0.00001 -0.00003 -0.00007 -0.00010 1.87560 A11 1.89198 -0.00004 -0.00007 -0.00009 -0.00016 1.89182 A12 1.91213 -0.00004 0.00001 -0.00017 -0.00017 1.91196 A13 2.01269 -0.00001 -0.00009 0.00009 0.00000 2.01270 A14 2.08945 -0.00003 0.00004 -0.00017 -0.00013 2.08931 A15 2.18105 0.00004 0.00005 0.00008 0.00013 2.18118 A16 1.95512 0.00008 0.00022 0.00007 0.00029 1.95540 A17 1.91212 -0.00003 0.00001 -0.00017 -0.00016 1.91196 A18 1.89198 -0.00004 -0.00007 -0.00010 -0.00016 1.89182 A19 1.91947 0.00000 -0.00003 0.00015 0.00012 1.91959 A20 1.90753 -0.00001 -0.00010 0.00010 0.00000 1.90753 A21 1.87570 0.00001 -0.00003 -0.00007 -0.00010 1.87560 A22 2.12652 0.00000 -0.00002 0.00001 0.00000 2.12651 A23 2.12690 0.00000 0.00004 -0.00006 -0.00002 2.12689 A24 2.02976 0.00000 -0.00003 0.00005 0.00002 2.02978 D1 -3.13729 0.00003 0.00042 0.00039 0.00081 -3.13648 D2 0.00199 -0.00001 -0.00009 0.00008 0.00000 0.00198 D3 0.00490 0.00002 0.00046 0.00022 0.00069 0.00559 D4 -3.13901 -0.00002 -0.00004 -0.00008 -0.00012 -3.13913 D5 -1.11264 -0.00001 -0.00423 -0.00037 -0.00460 -1.11724 D6 3.11532 -0.00001 -0.00411 -0.00043 -0.00454 3.11078 D7 0.98449 -0.00002 -0.00425 -0.00037 -0.00462 0.97987 D8 2.02837 -0.00001 -0.00428 -0.00021 -0.00449 2.02389 D9 -0.02684 -0.00001 -0.00416 -0.00027 -0.00443 -0.03127 D10 -2.15768 -0.00001 -0.00429 -0.00021 -0.00450 -2.16218 D11 1.12220 0.00001 -0.00304 0.00106 -0.00198 1.12021 D12 -1.01283 -0.00001 -0.00315 0.00094 -0.00222 -1.01505 D13 -3.05481 0.00002 -0.00308 0.00116 -0.00192 -3.05672 D14 -3.05480 0.00002 -0.00308 0.00116 -0.00192 -3.05672 D15 1.09335 -0.00001 -0.00319 0.00104 -0.00215 1.09120 D16 -0.94862 0.00002 -0.00312 0.00127 -0.00185 -0.95048 D17 -1.01282 -0.00001 -0.00315 0.00093 -0.00222 -1.01505 D18 3.13533 -0.00003 -0.00326 0.00081 -0.00245 3.13288 D19 1.09336 -0.00001 -0.00319 0.00104 -0.00215 1.09120 D20 0.98456 -0.00002 -0.00423 -0.00040 -0.00463 0.97993 D21 3.11540 -0.00001 -0.00410 -0.00046 -0.00456 3.11084 D22 -1.11258 -0.00001 -0.00422 -0.00039 -0.00461 -1.11719 D23 -2.15759 -0.00001 -0.00429 -0.00024 -0.00453 -2.16212 D24 -0.02676 -0.00001 -0.00415 -0.00030 -0.00446 -0.03121 D25 2.02845 -0.00001 -0.00427 -0.00023 -0.00451 2.02394 D26 0.00198 -0.00001 -0.00009 0.00009 0.00000 0.00198 D27 -3.13729 0.00003 0.00041 0.00039 0.00080 -3.13649 D28 -3.13902 -0.00001 -0.00003 -0.00008 -0.00011 -3.13913 D29 0.00489 0.00002 0.00046 0.00023 0.00069 0.00558 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.012990 0.001800 NO RMS Displacement 0.004179 0.001200 NO Predicted change in Energy=-4.969985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515819 0.119451 -0.230086 2 1 0 -1.561068 0.224039 -1.300858 3 6 0 -2.127344 0.996050 0.537086 4 1 0 -2.100934 0.927576 1.609164 5 6 0 -0.726858 -1.065035 0.269581 6 1 0 -1.212476 -1.982177 -0.053653 7 1 0 -2.677953 1.820896 0.126711 8 1 0 -0.711712 -1.069504 1.354401 9 6 0 1.516043 0.119606 0.230037 10 1 0 1.561324 0.224138 1.300814 11 6 0 0.727209 -1.064951 -0.269662 12 1 0 0.712062 -1.069392 -1.354482 13 6 0 2.127420 0.996328 -0.537111 14 1 0 2.677939 1.821222 -0.126714 15 1 0 1.212928 -1.982049 0.053546 16 1 0 2.100974 0.927909 -1.609192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076819 0.000000 3 C 1.315652 2.072368 0.000000 4 H 2.092430 3.042145 1.074587 0.000000 5 C 1.508355 2.196337 2.506191 2.766417 0.000000 6 H 2.130724 2.558207 3.171087 3.467128 1.086947 7 H 2.091118 2.415645 1.073288 1.824455 3.486514 8 H 2.137943 3.073282 2.634110 2.446052 1.084935 9 C 3.066578 3.438481 3.759880 3.954406 2.536837 10 H 3.438521 4.064238 3.845179 3.741930 2.821557 11 C 2.536838 2.821537 3.612069 3.936819 1.550836 12 H 2.764249 2.615905 3.988271 4.547969 2.169814 13 C 3.759836 3.845085 4.388270 4.742383 3.612045 14 H 4.527065 4.679614 4.920598 5.162315 4.481090 15 H 3.455837 3.794244 4.501145 4.676275 2.156468 16 H 3.954330 3.741797 4.742343 5.292810 3.936781 6 7 8 9 10 6 H 0.000000 7 H 4.079646 0.000000 8 H 1.751101 3.705096 0.000000 9 C 3.455833 4.527103 2.764248 0.000000 10 H 3.794255 4.679704 2.615927 1.076819 0.000000 11 C 2.156465 4.481110 2.169814 1.508354 2.196336 12 H 2.495832 4.694667 3.060258 2.137943 3.073282 13 C 4.501125 4.920587 3.988251 1.315652 2.072368 14 H 5.441186 5.361884 4.694649 2.091118 2.415645 15 H 2.427772 5.441204 2.495837 2.130723 2.558187 16 H 4.676243 5.162259 4.547938 2.092430 3.042145 11 12 13 14 15 11 C 0.000000 12 H 1.084935 0.000000 13 C 2.506190 2.634109 0.000000 14 H 3.486514 3.705096 1.073288 0.000000 15 H 1.086948 1.751101 3.171104 4.079660 0.000000 16 H 2.766416 2.446051 1.074587 1.824456 3.467157 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 1.459944 -0.109723 -0.468517 2 1 0 1.334102 -0.214308 -1.532832 3 6 0 2.185779 -0.986362 0.191490 4 1 0 2.330426 -0.917892 1.254094 5 6 0 0.760683 1.074804 0.150403 6 1 0 1.188686 1.991920 -0.246039 7 1 0 2.663968 -1.811237 -0.301323 8 1 0 0.918475 1.079268 1.223793 9 6 0 -1.459963 -0.109709 0.468522 10 1 0 -1.334164 -0.214245 1.532847 11 6 0 -0.760698 1.074806 -0.150417 12 1 0 -0.918489 1.079252 -1.223807 13 6 0 -2.185748 -0.986392 -0.191480 14 1 0 -2.663938 -1.811258 0.301347 15 1 0 -1.188700 1.991930 0.246009 16 1 0 -2.330351 -0.917969 -1.254093 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7418258 2.1876711 1.7844022 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 218.7437905011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691667002 A.U. after 9 cycles Convg = 0.3409D-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 0.000025166 -0.000016031 0.000026295 2 1 -0.000005356 -0.000003660 -0.000003433 3 6 -0.000003761 0.000009274 -0.000001145 4 1 -0.000002980 -0.000002843 0.000001610 5 6 -0.000005995 0.000022695 -0.000016906 6 1 0.000000067 -0.000006007 -0.000000610 7 1 -0.000002252 -0.000005298 -0.000002193 8 1 -0.000008749 0.000001505 0.000004197 9 6 -0.000025132 -0.000016098 -0.000026187 10 1 0.000005160 -0.000003489 0.000003323 11 6 0.000006742 0.000022505 0.000017348 12 1 0.000008663 0.000001659 -0.000004396 13 6 0.000004026 0.000009419 0.000001123 14 1 0.000002261 -0.000005342 0.000002143 15 1 -0.000000828 -0.000005473 0.000000436 16 1 0.000002968 -0.000002816 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026295 RMS 0.000010739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027234 RMS 0.000007709 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.38D-07 DEPred=-4.97D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 1.70D-02 DXMaxT set to 2.05D+00 Eigenvalues --- 0.00156 0.00397 0.00655 0.01723 0.02086 Eigenvalues --- 0.03203 0.03203 0.03330 0.03736 0.04124 Eigenvalues --- 0.04633 0.05420 0.05587 0.09224 0.10179 Eigenvalues --- 0.12756 0.12884 0.15859 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.20264 0.21963 Eigenvalues --- 0.22000 0.24136 0.31143 0.31515 0.34281 Eigenvalues --- 0.35379 0.35483 0.35512 0.36201 0.36439 Eigenvalues --- 0.36548 0.36757 0.36771 0.36866 0.37211 Eigenvalues --- 0.62990 0.629991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.05183844D-08. DIIS coeffs: 1.00331 0.06188 -0.05021 -0.01348 -0.00150 Iteration 1 RMS(Cart)= 0.00162249 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03489 0.00000 -0.00001 0.00002 0.00001 2.03490 R2 2.48622 0.00000 0.00000 0.00001 0.00001 2.48623 R3 2.85038 -0.00003 -0.00003 -0.00005 -0.00008 2.85029 R4 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R5 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R6 2.05403 0.00001 0.00002 0.00000 0.00003 2.05406 R7 2.05023 0.00000 0.00000 0.00002 0.00002 2.05025 R8 2.93066 0.00001 -0.00008 0.00001 -0.00007 2.93059 R9 2.03489 0.00000 -0.00001 0.00002 0.00001 2.03490 R10 2.85038 -0.00003 -0.00003 -0.00005 -0.00008 2.85029 R11 2.48622 0.00000 0.00000 0.00001 0.00001 2.48623 R12 2.05023 0.00000 0.00000 0.00002 0.00002 2.05025 R13 2.05403 0.00000 0.00002 0.00000 0.00002 2.05406 R14 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R15 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.08931 -0.00001 0.00001 -0.00004 -0.00003 2.08928 A2 2.01270 -0.00001 0.00000 -0.00001 -0.00001 2.01268 A3 2.18118 0.00001 -0.00001 0.00005 0.00004 2.18122 A4 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A5 2.12651 0.00000 0.00001 -0.00004 -0.00003 2.12648 A6 2.02978 0.00000 -0.00001 0.00002 0.00001 2.02980 A7 1.90753 0.00000 -0.00001 -0.00001 -0.00002 1.90751 A8 1.91959 -0.00001 -0.00009 0.00002 -0.00007 1.91952 A9 1.95540 0.00002 0.00011 0.00002 0.00013 1.95553 A10 1.87560 0.00000 -0.00001 -0.00004 -0.00005 1.87556 A11 1.89182 -0.00001 -0.00008 0.00001 -0.00007 1.89175 A12 1.91196 0.00000 0.00006 0.00001 0.00007 1.91203 A13 2.01270 -0.00001 0.00000 -0.00001 -0.00001 2.01268 A14 2.08931 -0.00001 0.00001 -0.00004 -0.00003 2.08928 A15 2.18118 0.00001 -0.00001 0.00005 0.00004 2.18122 A16 1.95540 0.00002 0.00012 0.00001 0.00013 1.95553 A17 1.91196 0.00000 0.00006 0.00001 0.00007 1.91203 A18 1.89182 -0.00001 -0.00008 0.00000 -0.00008 1.89175 A19 1.91959 -0.00001 -0.00009 0.00002 -0.00007 1.91952 A20 1.90753 0.00000 -0.00001 -0.00001 -0.00002 1.90751 A21 1.87560 0.00000 -0.00001 -0.00004 -0.00005 1.87556 A22 2.12651 0.00000 0.00001 -0.00004 -0.00003 2.12649 A23 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A24 2.02978 0.00000 -0.00001 0.00002 0.00001 2.02980 D1 -3.13648 -0.00001 -0.00020 0.00003 -0.00016 -3.13665 D2 0.00198 0.00000 -0.00011 0.00010 -0.00001 0.00197 D3 0.00559 0.00000 0.00016 0.00004 0.00020 0.00579 D4 -3.13913 0.00001 0.00025 0.00011 0.00035 -3.13877 D5 -1.11724 0.00000 -0.00135 0.00004 -0.00130 -1.11855 D6 3.11078 0.00001 -0.00128 0.00009 -0.00119 3.10959 D7 0.97987 0.00000 -0.00137 0.00005 -0.00132 0.97855 D8 2.02389 -0.00001 -0.00169 0.00004 -0.00166 2.02223 D9 -0.03127 0.00000 -0.00163 0.00008 -0.00155 -0.03282 D10 -2.16218 -0.00001 -0.00172 0.00004 -0.00167 -2.16386 D11 1.12021 0.00000 -0.00084 -0.00006 -0.00090 1.11931 D12 -1.01505 0.00000 -0.00085 -0.00010 -0.00095 -1.01600 D13 -3.05672 0.00000 -0.00083 -0.00007 -0.00089 -3.05761 D14 -3.05672 0.00000 -0.00083 -0.00007 -0.00089 -3.05762 D15 1.09120 0.00000 -0.00083 -0.00011 -0.00094 1.09026 D16 -0.95048 0.00000 -0.00081 -0.00007 -0.00088 -0.95136 D17 -1.01505 0.00000 -0.00085 -0.00010 -0.00095 -1.01600 D18 3.13288 0.00000 -0.00085 -0.00014 -0.00100 3.13188 D19 1.09120 0.00000 -0.00083 -0.00011 -0.00094 1.09026 D20 0.97993 0.00000 -0.00137 0.00003 -0.00134 0.97859 D21 3.11084 0.00001 -0.00128 0.00007 -0.00121 3.10962 D22 -1.11719 0.00000 -0.00135 0.00003 -0.00132 -1.11851 D23 -2.16212 -0.00001 -0.00172 0.00002 -0.00169 -2.16382 D24 -0.03121 0.00000 -0.00163 0.00006 -0.00157 -0.03278 D25 2.02394 -0.00001 -0.00169 0.00002 -0.00167 2.02227 D26 0.00198 0.00000 -0.00011 0.00010 -0.00001 0.00197 D27 -3.13649 -0.00001 -0.00020 0.00003 -0.00016 -3.13665 D28 -3.13913 0.00001 0.00024 0.00011 0.00036 -3.13878 D29 0.00558 0.00000 0.00016 0.00004 0.00020 0.00579 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005088 0.001800 NO RMS Displacement 0.001622 0.001200 NO Predicted change in Energy=-2.117435D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515735 0.120069 -0.229604 2 1 0 -1.559888 0.225863 -1.300309 3 6 0 -2.128741 0.995363 0.537884 4 1 0 -2.103603 0.925619 1.609916 5 6 0 -0.726865 -1.064653 0.269511 6 1 0 -1.212534 -1.981621 -0.054185 7 1 0 -2.679467 1.820274 0.127809 8 1 0 -0.711886 -1.069633 1.354341 9 6 0 1.515951 0.120230 0.229556 10 1 0 1.560121 0.225978 1.300264 11 6 0 0.727214 -1.064565 -0.269596 12 1 0 0.712236 -1.069514 -1.354425 13 6 0 2.128824 0.995640 -0.537908 14 1 0 2.679457 1.820601 -0.127807 15 1 0 1.212985 -1.981489 0.054073 16 1 0 2.103666 0.925945 -1.609942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.315658 2.072361 0.000000 4 H 2.092447 3.042153 1.074592 0.000000 5 C 1.508310 2.196291 2.506182 2.766456 0.000000 6 H 2.130681 2.558607 3.170555 3.466307 1.086961 7 H 2.091103 2.415600 1.073284 1.824464 3.486479 8 H 2.137860 3.073204 2.634064 2.446064 1.084944 9 C 3.066260 3.436921 3.760945 3.956668 2.536882 10 H 3.436947 4.061704 3.844591 3.742761 2.821078 11 C 2.536883 2.821065 3.612728 3.937883 1.550800 12 H 2.764812 2.616004 3.989449 4.549376 2.169839 13 C 3.760916 3.844530 4.391377 4.746735 3.612713 14 H 4.527892 4.678674 4.923711 5.167043 4.481694 15 H 3.455854 3.794150 4.501428 4.676717 2.156390 16 H 3.956619 3.742675 4.746709 5.297981 3.937858 6 7 8 9 10 6 H 0.000000 7 H 4.079144 0.000000 8 H 1.751089 3.705040 0.000000 9 C 3.455854 4.527917 2.764810 0.000000 10 H 3.794159 4.678733 2.616018 1.076824 0.000000 11 C 2.156390 4.481707 2.169839 1.508310 2.196291 12 H 2.495457 4.695907 3.060316 2.137860 3.073204 13 C 4.501417 4.923704 3.989435 1.315658 2.072361 14 H 5.441499 5.365017 4.695894 2.091103 2.415600 15 H 2.427934 5.441509 2.495456 2.130682 2.558594 16 H 4.676698 5.167007 4.549355 2.092447 3.042153 11 12 13 14 15 11 C 0.000000 12 H 1.084944 0.000000 13 C 2.506182 2.634063 0.000000 14 H 3.486479 3.705040 1.073284 0.000000 15 H 1.086961 1.751089 3.170568 4.079155 0.000000 16 H 2.766455 2.446063 1.074592 1.824464 3.466328 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 1.459754 -0.110273 -0.468599 2 1 0 1.332425 -0.216060 -1.532623 3 6 0 2.187358 -0.985611 0.191198 4 1 0 2.333669 -0.915876 1.253497 5 6 0 0.760739 1.074489 0.150040 6 1 0 1.188566 1.991433 -0.247030 7 1 0 2.665517 -1.810549 -0.301529 8 1 0 0.919117 1.079460 1.223350 9 6 0 -1.459767 -0.110264 0.468602 10 1 0 -1.332466 -0.216019 1.532633 11 6 0 -0.760749 1.074491 -0.150049 12 1 0 -0.919127 1.079450 -1.223360 13 6 0 -2.187338 -0.985631 -0.191192 14 1 0 -2.665497 -1.810563 0.301544 15 1 0 -1.188572 1.991440 0.247010 16 1 0 -2.333621 -0.915926 -1.253496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465341 2.1859110 1.7835730 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 218.7339871573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691667015 A.U. after 8 cycles Convg = 0.8437D-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 -0.000001642 -0.000004406 -0.000002285 2 1 -0.000001589 0.000001219 -0.000000189 3 6 -0.000000445 0.000001213 0.000000481 4 1 0.000000796 -0.000000136 -0.000000727 5 6 -0.000002599 0.000002464 0.000000242 6 1 -0.000000100 0.000000359 0.000001541 7 1 0.000000991 0.000000717 -0.000000988 8 1 0.000001230 -0.000001448 0.000000426 9 6 0.000001650 -0.000004367 0.000002324 10 1 0.000001487 0.000001331 0.000000183 11 6 0.000002496 0.000002434 -0.000000305 12 1 -0.000001298 -0.000001395 -0.000000367 13 6 0.000000629 0.000001064 -0.000000476 14 1 -0.000000995 0.000000739 0.000000996 15 1 0.000000240 0.000000314 -0.000001583 16 1 -0.000000850 -0.000000103 0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004406 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003542 RMS 0.000001461 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.30D-08 DEPred=-2.12D-08 R= 6.14D-01 Trust test= 6.14D-01 RLast= 5.85D-03 DXMaxT set to 2.05D+00 Eigenvalues --- 0.00169 0.00397 0.00655 0.01723 0.02139 Eigenvalues --- 0.03203 0.03203 0.03333 0.03906 0.04123 Eigenvalues --- 0.04629 0.05420 0.05554 0.09225 0.10224 Eigenvalues --- 0.12758 0.13242 0.15865 0.15959 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.20110 0.21963 Eigenvalues --- 0.22000 0.23212 0.31224 0.31515 0.34231 Eigenvalues --- 0.35379 0.35468 0.35510 0.36174 0.36439 Eigenvalues --- 0.36550 0.36756 0.36771 0.36866 0.37233 Eigenvalues --- 0.62967 0.629911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.72618 0.30774 -0.01747 -0.00975 -0.00670 Iteration 1 RMS(Cart)= 0.00055894 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03490 0.00000 -0.00001 0.00001 0.00000 2.03490 R2 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85029 0.00000 0.00001 -0.00002 -0.00001 2.85028 R4 2.03068 0.00000 -0.00001 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R7 2.05025 0.00000 -0.00001 0.00001 0.00000 2.05025 R8 2.93059 0.00000 0.00002 0.00001 0.00002 2.93061 R9 2.03490 0.00000 -0.00001 0.00001 0.00000 2.03490 R10 2.85029 0.00000 0.00001 -0.00002 -0.00001 2.85028 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05025 0.00000 -0.00001 0.00001 0.00000 2.05025 R13 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 -0.00001 0.00000 0.00000 2.03068 A1 2.08928 0.00000 0.00000 -0.00001 -0.00001 2.08927 A2 2.01268 0.00000 0.00002 -0.00002 0.00000 2.01268 A3 2.18122 0.00000 -0.00002 0.00003 0.00001 2.18123 A4 2.12690 0.00000 -0.00001 0.00000 0.00000 2.12690 A5 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A6 2.02980 0.00000 0.00000 0.00001 0.00001 2.02980 A7 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A8 1.91952 0.00000 0.00002 0.00000 0.00002 1.91954 A9 1.95553 0.00000 -0.00001 -0.00001 -0.00002 1.95552 A10 1.87556 0.00000 0.00001 -0.00001 0.00000 1.87555 A11 1.89175 0.00000 0.00000 0.00002 0.00001 1.89176 A12 1.91203 0.00000 -0.00002 0.00001 -0.00001 1.91202 A13 2.01268 0.00000 0.00002 -0.00002 0.00000 2.01268 A14 2.08928 0.00000 0.00000 -0.00001 -0.00001 2.08927 A15 2.18122 0.00000 -0.00002 0.00003 0.00001 2.18123 A16 1.95553 0.00000 -0.00001 -0.00001 -0.00002 1.95551 A17 1.91203 0.00000 -0.00002 0.00001 -0.00001 1.91202 A18 1.89175 0.00000 0.00000 0.00002 0.00001 1.89176 A19 1.91952 0.00000 0.00002 0.00000 0.00002 1.91954 A20 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A21 1.87556 0.00000 0.00001 -0.00001 0.00000 1.87555 A22 2.12649 0.00000 0.00001 -0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00000 0.00000 2.12690 A24 2.02980 0.00000 0.00000 0.00001 0.00001 2.02980 D1 -3.13665 0.00000 0.00001 0.00001 0.00002 -3.13663 D2 0.00197 0.00000 0.00000 -0.00002 -0.00002 0.00195 D3 0.00579 0.00000 -0.00005 0.00002 -0.00004 0.00575 D4 -3.13877 0.00000 -0.00006 -0.00002 -0.00008 -3.13885 D5 -1.11855 0.00000 0.00046 0.00001 0.00047 -1.11808 D6 3.10959 0.00000 0.00043 0.00003 0.00046 3.11005 D7 0.97855 0.00000 0.00045 0.00002 0.00047 0.97902 D8 2.02223 0.00000 0.00052 0.00001 0.00053 2.02276 D9 -0.03282 0.00000 0.00049 0.00003 0.00052 -0.03230 D10 -2.16386 0.00000 0.00051 0.00002 0.00053 -2.16333 D11 1.11931 0.00000 0.00035 0.00010 0.00045 1.11976 D12 -1.01600 0.00000 0.00035 0.00010 0.00044 -1.01555 D13 -3.05761 0.00000 0.00035 0.00010 0.00045 -3.05717 D14 -3.05762 0.00000 0.00035 0.00010 0.00045 -3.05717 D15 1.09026 0.00000 0.00034 0.00010 0.00044 1.09070 D16 -0.95136 0.00000 0.00034 0.00010 0.00044 -0.95092 D17 -1.01600 0.00000 0.00035 0.00010 0.00044 -1.01555 D18 3.13188 0.00000 0.00034 0.00010 0.00044 3.13232 D19 1.09026 0.00000 0.00034 0.00010 0.00044 1.09070 D20 0.97859 0.00000 0.00045 0.00001 0.00046 0.97905 D21 3.10962 0.00000 0.00044 0.00001 0.00045 3.11007 D22 -1.11851 0.00000 0.00046 0.00000 0.00046 -1.11805 D23 -2.16382 0.00000 0.00051 0.00001 0.00052 -2.16330 D24 -0.03278 0.00000 0.00050 0.00001 0.00051 -0.03227 D25 2.02227 0.00000 0.00052 0.00000 0.00052 2.02279 D26 0.00197 0.00000 0.00000 -0.00002 -0.00002 0.00195 D27 -3.13665 0.00000 0.00001 0.00001 0.00002 -3.13663 D28 -3.13878 0.00000 -0.00006 -0.00002 -0.00008 -3.13886 D29 0.00579 0.00000 -0.00005 0.00002 -0.00004 0.00575 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001594 0.001800 YES RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-7.266368D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0733 -DE/DX = 0.0 ! ! R6 R(5,6) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(5,11) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0849 -DE/DX = 0.0 ! ! R13 R(11,15) 1.087 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7072 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.3182 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.9747 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8624 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.8386 -DE/DX = 0.0 ! ! A6 A(4,3,7) 116.2988 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.2922 -DE/DX = 0.0 ! ! A8 A(1,5,8) 109.9806 -DE/DX = 0.0 ! ! A9 A(1,5,11) 112.0439 -DE/DX = 0.0 ! ! A10 A(6,5,8) 107.4614 -DE/DX = 0.0 ! ! A11 A(6,5,11) 108.3892 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.5513 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3181 -DE/DX = 0.0 ! ! A14 A(10,9,13) 119.7072 -DE/DX = 0.0 ! ! A15 A(11,9,13) 124.9747 -DE/DX = 0.0 ! ! A16 A(5,11,9) 112.0438 -DE/DX = 0.0 ! ! A17 A(5,11,12) 109.5513 -DE/DX = 0.0 ! ! A18 A(5,11,15) 108.3892 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.9806 -DE/DX = 0.0 ! ! A20 A(9,11,15) 109.2923 -DE/DX = 0.0 ! ! A21 A(12,11,15) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,13,14) 121.8386 -DE/DX = 0.0 ! ! A23 A(9,13,16) 121.8624 -DE/DX = 0.0 ! ! A24 A(14,13,16) 116.2988 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.7167 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 0.1129 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 0.3319 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -179.8385 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -64.0881 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 178.1662 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 56.0668 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 115.8653 -DE/DX = 0.0 ! ! D9 D(3,1,5,8) -1.8805 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -123.9798 -DE/DX = 0.0 ! ! D11 D(1,5,11,9) 64.1319 -DE/DX = 0.0 ! ! D12 D(1,5,11,12) -58.2123 -DE/DX = 0.0 ! ! D13 D(1,5,11,15) -175.1884 -DE/DX = 0.0 ! ! D14 D(6,5,11,9) -175.1884 -DE/DX = 0.0 ! ! D15 D(6,5,11,12) 62.4674 -DE/DX = 0.0 ! ! D16 D(6,5,11,15) -54.5087 -DE/DX = 0.0 ! ! D17 D(8,5,11,9) -58.2123 -DE/DX = 0.0 ! ! D18 D(8,5,11,12) 179.4435 -DE/DX = 0.0 ! ! D19 D(8,5,11,15) 62.4674 -DE/DX = 0.0 ! ! D20 D(10,9,11,5) 56.0689 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 178.1683 -DE/DX = 0.0 ! ! D22 D(10,9,11,15) -64.0859 -DE/DX = 0.0 ! ! D23 D(13,9,11,5) -123.9775 -DE/DX = 0.0 ! ! D24 D(13,9,11,12) -1.8782 -DE/DX = 0.0 ! ! D25 D(13,9,11,15) 115.8676 -DE/DX = 0.0 ! ! D26 D(10,9,13,14) 0.1129 -DE/DX = 0.0 ! ! D27 D(10,9,13,16) -179.7168 -DE/DX = 0.0 ! ! D28 D(11,9,13,14) -179.8387 -DE/DX = 0.0 ! ! D29 D(11,9,13,16) 0.3316 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515735 0.120069 -0.229604 2 1 0 -1.559888 0.225863 -1.300309 3 6 0 -2.128741 0.995363 0.537884 4 1 0 -2.103603 0.925619 1.609916 5 6 0 -0.726865 -1.064653 0.269511 6 1 0 -1.212534 -1.981621 -0.054185 7 1 0 -2.679467 1.820274 0.127809 8 1 0 -0.711886 -1.069633 1.354341 9 6 0 1.515951 0.120230 0.229556 10 1 0 1.560121 0.225978 1.300264 11 6 0 0.727214 -1.064565 -0.269596 12 1 0 0.712236 -1.069514 -1.354425 13 6 0 2.128824 0.995640 -0.537908 14 1 0 2.679457 1.820601 -0.127807 15 1 0 1.212985 -1.981489 0.054073 16 1 0 2.103666 0.925945 -1.609942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.315658 2.072361 0.000000 4 H 2.092447 3.042153 1.074592 0.000000 5 C 1.508310 2.196291 2.506182 2.766456 0.000000 6 H 2.130681 2.558607 3.170555 3.466307 1.086961 7 H 2.091103 2.415600 1.073284 1.824464 3.486479 8 H 2.137860 3.073204 2.634064 2.446064 1.084944 9 C 3.066260 3.436921 3.760945 3.956668 2.536882 10 H 3.436947 4.061704 3.844591 3.742761 2.821078 11 C 2.536883 2.821065 3.612728 3.937883 1.550800 12 H 2.764812 2.616004 3.989449 4.549376 2.169839 13 C 3.760916 3.844530 4.391377 4.746735 3.612713 14 H 4.527892 4.678674 4.923711 5.167043 4.481694 15 H 3.455854 3.794150 4.501428 4.676717 2.156390 16 H 3.956619 3.742675 4.746709 5.297981 3.937858 6 7 8 9 10 6 H 0.000000 7 H 4.079144 0.000000 8 H 1.751089 3.705040 0.000000 9 C 3.455854 4.527917 2.764810 0.000000 10 H 3.794159 4.678733 2.616018 1.076824 0.000000 11 C 2.156390 4.481707 2.169839 1.508310 2.196291 12 H 2.495457 4.695907 3.060316 2.137860 3.073204 13 C 4.501417 4.923704 3.989435 1.315658 2.072361 14 H 5.441499 5.365017 4.695894 2.091103 2.415600 15 H 2.427934 5.441509 2.495456 2.130682 2.558594 16 H 4.676698 5.167007 4.549355 2.092447 3.042153 11 12 13 14 15 11 C 0.000000 12 H 1.084944 0.000000 13 C 2.506182 2.634063 0.000000 14 H 3.486479 3.705040 1.073284 0.000000 15 H 1.086961 1.751089 3.170568 4.079155 0.000000 16 H 2.766455 2.446063 1.074592 1.824464 3.466328 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 1.459754 -0.110273 -0.468599 2 1 0 1.332425 -0.216060 -1.532623 3 6 0 2.187358 -0.985611 0.191198 4 1 0 2.333669 -0.915876 1.253497 5 6 0 0.760739 1.074489 0.150040 6 1 0 1.188566 1.991433 -0.247030 7 1 0 2.665517 -1.810549 -0.301529 8 1 0 0.919117 1.079460 1.223350 9 6 0 -1.459767 -0.110264 0.468602 10 1 0 -1.332466 -0.216019 1.532633 11 6 0 -0.760749 1.074491 -0.150049 12 1 0 -0.919127 1.079450 -1.223360 13 6 0 -2.187338 -0.985631 -0.191192 14 1 0 -2.665497 -1.810563 0.301544 15 1 0 -1.188572 1.991440 0.247010 16 1 0 -2.333621 -0.915926 -1.253496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465341 2.1859110 1.7835730 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75870 -0.75497 -0.64664 -0.63627 -0.59998 Alpha occ. eigenvalues -- -0.59901 -0.55350 -0.52386 -0.49997 -0.47375 Alpha occ. eigenvalues -- -0.46621 -0.36010 -0.35783 Alpha virt. eigenvalues -- 0.19000 0.19680 0.28445 0.28761 0.30652 Alpha virt. eigenvalues -- 0.32440 0.33117 0.35703 0.36490 0.37662 Alpha virt. eigenvalues -- 0.38331 0.38908 0.44023 0.50060 0.52805 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84678 0.90499 0.93241 Alpha virt. eigenvalues -- 0.94757 0.94787 1.01700 1.02380 1.05183 Alpha virt. eigenvalues -- 1.08796 1.09198 1.12182 1.12277 1.15002 Alpha virt. eigenvalues -- 1.19761 1.23007 1.27924 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35058 1.37259 1.40326 1.40432 1.44115 Alpha virt. eigenvalues -- 1.46234 1.48701 1.62131 1.62818 1.65832 Alpha virt. eigenvalues -- 1.72981 1.76951 1.97849 2.18688 2.25539 Alpha virt. eigenvalues -- 2.49066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266733 0.398150 0.549019 -0.055070 0.267064 -0.048817 2 H 0.398150 0.461006 -0.040200 0.002328 -0.041264 -0.000151 3 C 0.549019 -0.040200 5.187670 0.399979 -0.078346 0.000530 4 H -0.055070 0.002328 0.399979 0.472007 -0.001964 0.000080 5 C 0.267064 -0.041264 -0.078346 -0.001964 5.458633 0.387702 6 H -0.048817 -0.000151 0.000530 0.000080 0.387702 0.503801 7 H -0.051145 -0.002165 0.396373 -0.021818 0.002631 -0.000064 8 H -0.050536 0.002268 0.001955 0.002358 0.391222 -0.023222 9 C 0.001763 0.000186 0.000695 0.000027 -0.090286 0.003923 10 H 0.000186 0.000019 0.000060 0.000028 -0.000405 -0.000024 11 C -0.090286 -0.000405 0.000848 0.000001 0.248432 -0.045027 12 H -0.001255 0.001945 0.000080 0.000004 -0.041198 -0.001298 13 C 0.000695 0.000060 -0.000064 0.000000 0.000848 -0.000049 14 H 0.000006 0.000001 0.000004 0.000000 -0.000071 0.000001 15 H 0.003923 -0.000024 -0.000049 0.000000 -0.045027 -0.001407 16 H 0.000027 0.000028 0.000000 0.000000 0.000001 0.000000 7 8 9 10 11 12 1 C -0.051145 -0.050536 0.001763 0.000186 -0.090286 -0.001255 2 H -0.002165 0.002268 0.000186 0.000019 -0.000405 0.001945 3 C 0.396373 0.001955 0.000695 0.000060 0.000848 0.000080 4 H -0.021818 0.002358 0.000027 0.000028 0.000001 0.000004 5 C 0.002631 0.391222 -0.090286 -0.000405 0.248432 -0.041198 6 H -0.000064 -0.023222 0.003923 -0.000024 -0.045027 -0.001298 7 H 0.467183 0.000056 0.000006 0.000001 -0.000071 0.000001 8 H 0.000056 0.501015 -0.001255 0.001945 -0.041198 0.002908 9 C 0.000006 -0.001255 5.266734 0.398150 0.267065 -0.050536 10 H 0.000001 0.001945 0.398150 0.461006 -0.041264 0.002268 11 C -0.000071 -0.041198 0.267065 -0.041264 5.458632 0.391222 12 H 0.000001 0.002908 -0.050536 0.002268 0.391222 0.501015 13 C 0.000004 0.000080 0.549018 -0.040200 -0.078346 0.001955 14 H 0.000000 0.000001 -0.051145 -0.002165 0.002631 0.000056 15 H 0.000001 -0.001298 -0.048817 -0.000152 0.387702 -0.023222 16 H 0.000000 0.000004 -0.055070 0.002328 -0.001964 0.002358 13 14 15 16 1 C 0.000695 0.000006 0.003923 0.000027 2 H 0.000060 0.000001 -0.000024 0.000028 3 C -0.000064 0.000004 -0.000049 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000848 -0.000071 -0.045027 0.000001 6 H -0.000049 0.000001 -0.001407 0.000000 7 H 0.000004 0.000000 0.000001 0.000000 8 H 0.000080 0.000001 -0.001298 0.000004 9 C 0.549018 -0.051145 -0.048817 -0.055070 10 H -0.040200 -0.002165 -0.000152 0.002328 11 C -0.078346 0.002631 0.387702 -0.001964 12 H 0.001955 0.000056 -0.023222 0.002358 13 C 5.187669 0.396373 0.000530 0.399979 14 H 0.396373 0.467183 -0.000064 -0.021818 15 H 0.000530 -0.000064 0.503801 0.000080 16 H 0.399979 -0.021818 0.000080 0.472007 Mulliken atomic charges: 1 1 C -0.190457 2 H 0.218219 3 C -0.418553 4 H 0.202040 5 C -0.457973 6 H 0.224022 7 H 0.209007 8 H 0.213696 9 C -0.190458 10 H 0.218219 11 C -0.457974 12 H 0.213696 13 C -0.418553 14 H 0.209008 15 H 0.224022 16 H 0.202040 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027762 3 C -0.007506 5 C -0.020255 9 C 0.027761 11 C -0.020257 13 C -0.007505 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.9200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7317 YY= -38.3921 ZZ= -36.3696 XY= 0.0000 XZ= 0.6242 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9006 YY= 0.4390 ZZ= 2.4615 XY= 0.0000 XZ= 0.6242 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 1.2412 ZZZ= 0.0000 XYY= -0.0001 XXY= -8.2199 XXZ= 0.0003 XZZ= -0.0001 YZZ= -0.8660 YYZ= -0.0001 XYZ= 0.3141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3474 YYYY= -250.2290 ZZZZ= -92.9404 XXXY= -0.0004 XXXZ= 8.5128 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 3.2628 ZZZY= 0.0002 XXYY= -136.6943 XXZZ= -121.0629 YYZZ= -59.6557 XXYZ= 0.0000 YYXZ= -3.8800 ZZXY= 0.0001 N-N= 2.187339871573D+02 E-N=-9.757189071868D+02 KE= 2.312792942388D+02 1|1|UNPC-CH-LAPTOP-23|FOpt|RHF|3-21G|C6H10|LO07|17-Dec-2009|0||# opt h f/3-21g geom=connectivity||chair irc50 opt||0,1|C,-1.515734962,0.12006 86389,-0.2296041503|H,-1.5598877519,0.2258632574,-1.3003088236|C,-2.12 87412254,0.9953630113,0.5378843964|H,-2.1036032824,0.9256191211,1.6099 157416|C,-0.7268646541,-1.0646532306,0.2695114632|H,-1.2125344354,-1.9 816214005,-0.0541845266|H,-2.6794671487,1.8202735925,0.1278085779|H,-0 .7118856874,-1.0696334476,1.3543405717|C,1.5159513284,0.1202303611,0.2 295555278|H,1.5601211561,0.2259777177,1.3002641742|C,0.7272140195,-1.0 645646767,-0.2695956906|H,0.7122356236,-1.0695144601,-1.3544250401|C,2 .128824365,0.9956404064,-0.537907508|H,2.6794567884,1.8206010869,-0.12 7806984|H,1.212984837,-1.9814885662,0.0540733219|H,2.1036662591,0.9259 448185,-1.6099415214||Version=IA32W-G09RevA.02|State=1-A|HF=-231.69166 7|RMSD=8.437e-009|RMSF=1.525e-006|Dipole=0.0000102,-0.1497397,-0.00000 15|Quadrupole=-2.2011763,0.3264091,1.8747672,-0.0001547,0.1877888,-0.0 000591|PG=C01 [X(C6H10)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 12:54:27 2009.