Entering Link 1 = C:\G09W\l1.exe PID= 4528. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %chk=F:\3rdyearcomplab\Module3\1_5hexadiene\6-31g\g C1_1\GAUCHE_C1_1_631G.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Gauche C1_1 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.65958 0.91614 0.48215 C 0.70272 0.95785 -0.26259 H -1.01 1.93604 0.61601 H -0.51543 0.48234 1.46464 H 0.5359 1.32512 -1.27215 H 1.36267 1.65948 0.23542 C -1.69727 0.13569 -0.28722 C -2.27644 -0.9694 0.13288 H -1.95528 0.53952 -1.25202 H -3.00771 -1.48597 -0.45931 H -2.04406 -1.40203 1.08856 C 1.35262 -0.40234 -0.31676 C 2.53832 -0.68313 0.1812 H 0.77284 -1.17468 -0.78912 H 2.95541 -1.6707 0.12538 H 3.14341 0.06207 0.66467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5531 estimate D2E/DX2 ! ! R2 R(1,3) 1.0867 estimate D2E/DX2 ! ! R3 R(1,4) 1.0836 estimate D2E/DX2 ! ! R4 R(1,7) 1.5092 estimate D2E/DX2 ! ! R5 R(2,5) 1.0872 estimate D2E/DX2 ! ! R6 R(2,6) 1.0844 estimate D2E/DX2 ! ! R7 R(2,12) 1.5084 estimate D2E/DX2 ! ! R8 R(7,8) 1.3165 estimate D2E/DX2 ! ! R9 R(7,9) 1.0773 estimate D2E/DX2 ! ! R10 R(8,10) 1.0735 estimate D2E/DX2 ! ! R11 R(8,11) 1.0745 estimate D2E/DX2 ! ! R12 R(12,13) 1.3163 estimate D2E/DX2 ! ! R13 R(12,14) 1.0751 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.4635 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.1974 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.8713 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.8739 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.0512 estimate D2E/DX2 ! ! A6 A(4,1,7) 110.2821 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.6484 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3282 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.7715 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.5351 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.7175 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.7385 estimate D2E/DX2 ! ! A13 A(1,7,8) 125.0218 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.3011 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6761 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8441 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.7803 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3754 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.5314 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.5452 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9171 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7735 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9636 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2629 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -66.8436 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 50.2436 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 171.9439 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 175.841 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -67.0717 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 54.6285 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 53.4774 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 170.5647 estimate D2E/DX2 ! ! D9 D(7,1,2,12) -67.7351 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 117.2222 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -62.4044 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -122.8004 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 57.573 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -4.5198 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 175.8537 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -120.8846 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 58.1953 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 118.5243 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -62.3958 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 0.5788 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 179.6588 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.7964 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.339 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.1849 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9505 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.4492 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -0.6372 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.407 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.6794 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659582 0.916135 0.482148 2 6 0 0.702722 0.957847 -0.262594 3 1 0 -1.010000 1.936037 0.616010 4 1 0 -0.515431 0.482336 1.464643 5 1 0 0.535903 1.325115 -1.272152 6 1 0 1.362672 1.659477 0.235424 7 6 0 -1.697267 0.135686 -0.287216 8 6 0 -2.276438 -0.969397 0.132878 9 1 0 -1.955275 0.539516 -1.252021 10 1 0 -3.007714 -1.485966 -0.459314 11 1 0 -2.044058 -1.402028 1.088561 12 6 0 1.352623 -0.402335 -0.316763 13 6 0 2.538315 -0.683132 0.181199 14 1 0 0.772835 -1.174680 -0.789122 15 1 0 2.955409 -1.670702 0.125382 16 1 0 3.143414 0.062072 0.664670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553143 0.000000 3 H 1.086698 2.159217 0.000000 4 H 1.083632 2.166415 1.754430 0.000000 5 H 2.161948 1.087162 2.515591 3.050512 0.000000 6 H 2.168627 1.084362 2.418864 2.534544 1.751608 7 C 1.509242 2.537026 2.128243 2.141474 2.715122 8 C 2.508275 3.570163 3.206061 2.642399 3.892063 9 H 2.197272 2.866865 2.516616 3.075172 2.612190 10 H 3.488576 4.447275 4.105763 3.713125 4.595661 11 H 2.767380 3.865156 3.526366 2.455395 4.434690 12 C 2.534875 1.508443 3.452541 2.728677 2.136325 13 C 3.588143 2.501833 4.431664 3.511539 3.186681 14 H 2.835393 2.197685 3.850903 3.079738 2.557035 15 H 4.459503 3.483446 5.382727 4.298363 4.096588 16 H 3.901989 2.760291 4.556859 3.768783 3.485064 6 7 8 9 10 6 H 0.000000 7 C 3.458080 0.000000 8 C 4.490503 1.316483 0.000000 9 H 3.804678 1.077263 2.073140 0.000000 10 H 5.429249 2.092043 1.073452 2.416317 0.000000 11 H 4.659020 2.092269 1.074477 3.042335 1.825266 12 C 2.134498 3.097123 3.700516 3.564264 4.495233 13 C 2.621620 4.339358 4.823498 4.872508 5.640322 14 H 3.070838 2.840840 3.192224 3.255046 3.807653 15 H 3.693103 5.008060 5.278646 5.558518 5.994567 16 H 2.430431 4.933933 5.542700 5.467933 6.441750 11 12 13 14 15 11 H 0.000000 12 C 3.809431 0.000000 13 C 4.726337 1.316313 0.000000 14 H 3.392973 1.075079 2.073659 0.000000 15 H 5.098487 2.091213 1.073488 2.417847 0.000000 16 H 5.406768 2.094234 1.074811 3.043470 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659582 0.916135 0.482148 2 6 0 0.702722 0.957847 -0.262594 3 1 0 -1.010000 1.936037 0.616010 4 1 0 -0.515431 0.482336 1.464643 5 1 0 0.535903 1.325115 -1.272152 6 1 0 1.362672 1.659477 0.235424 7 6 0 -1.697267 0.135686 -0.287216 8 6 0 -2.276438 -0.969397 0.132878 9 1 0 -1.955275 0.539516 -1.252021 10 1 0 -3.007714 -1.485966 -0.459314 11 1 0 -2.044058 -1.402028 1.088561 12 6 0 1.352623 -0.402335 -0.316763 13 6 0 2.538315 -0.683132 0.181199 14 1 0 0.772835 -1.174680 -0.789122 15 1 0 2.955409 -1.670702 0.125382 16 1 0 3.143414 0.062072 0.664670 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0109773 1.9296358 1.6593149 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6624501711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914287. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556726548 A.U. after 14 cycles Convg = 0.3192D-08 -V/T = 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18067 -10.17897 -10.17876 -10.17553 -10.16687 Alpha occ. eigenvalues -- -10.16325 -0.81511 -0.77319 -0.71720 -0.63393 Alpha occ. eigenvalues -- -0.56289 -0.54846 -0.47600 -0.46338 -0.43399 Alpha occ. eigenvalues -- -0.43211 -0.39371 -0.37119 -0.36269 -0.33528 Alpha occ. eigenvalues -- -0.32730 -0.26221 -0.24870 Alpha virt. eigenvalues -- 0.02275 0.03406 0.11682 0.12921 0.13398 Alpha virt. eigenvalues -- 0.13826 0.15462 0.17681 0.18556 0.19394 Alpha virt. eigenvalues -- 0.19690 0.20485 0.23467 0.29698 0.30922 Alpha virt. eigenvalues -- 0.37658 0.38245 0.51158 0.51837 0.54260 Alpha virt. eigenvalues -- 0.56033 0.57983 0.59250 0.63943 0.64751 Alpha virt. eigenvalues -- 0.66616 0.67579 0.70161 0.71338 0.73789 Alpha virt. eigenvalues -- 0.74794 0.78598 0.85411 0.87185 0.89366 Alpha virt. eigenvalues -- 0.89935 0.92623 0.94124 0.97002 0.97629 Alpha virt. eigenvalues -- 0.99469 1.00880 1.01683 1.10883 1.15037 Alpha virt. eigenvalues -- 1.19492 1.24451 1.31225 1.35312 1.49564 Alpha virt. eigenvalues -- 1.58874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122741 0.309946 0.361453 0.374504 -0.047676 -0.031577 2 C 0.309946 5.134377 -0.038965 -0.039509 0.369345 0.369480 3 H 0.361453 -0.038965 0.614124 -0.035569 -0.002159 -0.003770 4 H 0.374504 -0.039509 -0.035569 0.599315 0.005940 -0.002015 5 H -0.047676 0.369345 -0.002159 0.005940 0.614931 -0.036094 6 H -0.031577 0.369480 -0.003770 -0.002015 -0.036094 0.608111 7 C 0.366574 -0.055648 -0.036836 -0.045375 -0.006088 0.005063 8 C -0.041511 -0.001704 0.001517 -0.005117 0.000287 -0.000124 9 H -0.055669 -0.001486 -0.002592 0.005181 0.004466 -0.000012 10 H 0.005399 -0.000145 -0.000238 0.000119 0.000006 0.000004 11 H -0.012771 0.000265 0.000219 0.006161 0.000026 -0.000007 12 C -0.055468 0.362741 0.006152 -0.002799 -0.039185 -0.046720 13 C -0.001230 -0.041389 -0.000055 0.001838 0.000582 -0.004696 14 H -0.004147 -0.055878 0.000117 -0.000056 -0.001563 0.005245 15 H -0.000143 0.005435 0.000004 -0.000066 -0.000241 0.000107 16 H 0.000173 -0.012798 -0.000015 0.000073 0.000257 0.006539 7 8 9 10 11 12 1 C 0.366574 -0.041511 -0.055669 0.005399 -0.012771 -0.055468 2 C -0.055648 -0.001704 -0.001486 -0.000145 0.000265 0.362741 3 H -0.036836 0.001517 -0.002592 -0.000238 0.000219 0.006152 4 H -0.045375 -0.005117 0.005181 0.000119 0.006161 -0.002799 5 H -0.006088 0.000287 0.004466 0.000006 0.000026 -0.039185 6 H 0.005063 -0.000124 -0.000012 0.000004 -0.000007 -0.046720 7 C 4.843477 0.658419 0.372167 -0.026941 -0.040041 -0.004464 8 C 0.658419 4.986384 -0.047427 0.366736 0.377476 0.000498 9 H 0.372167 -0.047427 0.612896 -0.008404 0.006132 -0.000534 10 H -0.026941 0.366736 -0.008404 0.584456 -0.042673 -0.000036 11 H -0.040041 0.377476 0.006132 -0.042673 0.581811 0.000062 12 C -0.004464 0.000498 -0.000534 -0.000036 0.000062 4.844648 13 C 0.000212 0.000170 -0.000009 0.000001 -0.000014 0.661516 14 H 0.009097 0.002871 0.000181 0.000029 0.000119 0.372025 15 H 0.000006 0.000003 0.000000 0.000000 0.000000 -0.028429 16 H 0.000008 -0.000002 0.000000 0.000000 0.000000 -0.040117 13 14 15 16 1 C -0.001230 -0.004147 -0.000143 0.000173 2 C -0.041389 -0.055878 0.005435 -0.012798 3 H -0.000055 0.000117 0.000004 -0.000015 4 H 0.001838 -0.000056 -0.000066 0.000073 5 H 0.000582 -0.001563 -0.000241 0.000257 6 H -0.004696 0.005245 0.000107 0.006539 7 C 0.000212 0.009097 0.000006 0.000008 8 C 0.000170 0.002871 0.000003 -0.000002 9 H -0.000009 0.000181 0.000000 0.000000 10 H 0.000001 0.000029 0.000000 0.000000 11 H -0.000014 0.000119 0.000000 0.000000 12 C 0.661516 0.372025 -0.028429 -0.040117 13 C 4.987095 -0.045061 0.368887 0.375595 14 H -0.045061 0.593086 -0.007884 0.005896 15 H 0.368887 -0.007884 0.585172 -0.043399 16 H 0.375595 0.005896 -0.043399 0.589815 Mulliken atomic charges: 1 1 C -0.290598 2 C -0.304066 3 H 0.136613 4 H 0.137375 5 H 0.137165 6 H 0.130467 7 C -0.039630 8 C -0.298476 9 H 0.115112 10 H 0.121688 11 H 0.123236 12 C -0.029889 13 C -0.303443 14 H 0.125925 15 H 0.120549 16 H 0.117973 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016610 2 C -0.036434 7 C 0.075482 8 C -0.053552 12 C 0.096036 13 C -0.064922 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 770.3869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1722 Y= 0.3723 Z= -0.0901 Tot= 0.4200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3127 YY= -36.8211 ZZ= -38.2396 XY= 0.6073 XZ= 1.6633 YZ= -0.1056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1882 YY= 1.3034 ZZ= -0.1151 XY= 0.6073 XZ= 1.6633 YZ= -0.1056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7686 YYY= -0.0618 ZZZ= -0.1952 XYY= 0.2194 XXY= -3.4597 XXZ= 0.4395 XZZ= -3.2586 YZZ= 0.7404 YYZ= 0.0027 XYZ= 1.4089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -759.0418 YYYY= -214.1721 ZZZZ= -91.5388 XXXY= 8.3902 XXXZ= 24.0638 YYYX= -3.1697 YYYZ= 1.0393 ZZZX= 1.4027 ZZZY= -2.0049 XXYY= -149.9571 XXZZ= -143.3218 YYZZ= -51.3185 XXYZ= 1.3315 YYXZ= -0.3956 ZZXY= 2.6803 N-N= 2.176624501711D+02 E-N=-9.783700357305D+02 KE= 2.334756721949D+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 -0.000313699 -0.003501881 -0.011552215 2 6 -0.002696319 -0.009804596 0.005468787 3 1 -0.002344129 0.008350805 0.001881147 4 1 0.000659910 -0.002913668 0.008102702 5 1 -0.001284444 0.003928254 -0.008031415 6 1 0.005368322 0.005885062 0.003239565 7 6 0.012837795 0.018771385 0.002515464 8 6 -0.008654404 -0.015075285 0.004463241 9 1 -0.002178767 0.003957103 -0.009167988 10 1 -0.006439043 -0.005047120 -0.004597542 11 1 0.001682713 -0.004045497 0.008307850 12 6 -0.016717664 0.014114351 -0.006577811 13 6 0.015942051 -0.005185209 0.006314384 14 1 -0.005752870 -0.007365300 -0.004587271 15 1 0.004282101 -0.008373669 -0.000048578 16 1 0.005608447 0.006305266 0.004269680 ------------------------------------------------------------------- Cartesian Forces: Max 0.018771385 RMS 0.007696713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028799883 RMS 0.006210772 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04155 Eigenvalues --- 0.04157 0.05424 0.05438 0.09174 0.09178 Eigenvalues --- 0.12727 0.12729 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27386 0.31427 0.31507 Eigenvalues --- 0.35143 0.35197 0.35472 0.35559 0.36327 Eigenvalues --- 0.36596 0.36629 0.36670 0.36793 0.36797 Eigenvalues --- 0.62816 0.62859 RFO step: Lambda=-5.47360159D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04311231 RMS(Int)= 0.00020314 Iteration 2 RMS(Cart)= 0.00039857 RMS(Int)= 0.00002402 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93501 0.00413 0.00000 0.01480 0.01480 2.94981 R2 2.05356 0.00883 0.00000 0.02469 0.02469 2.07825 R3 2.04777 0.00860 0.00000 0.02382 0.02382 2.07159 R4 2.85205 0.00186 0.00000 0.00580 0.00580 2.85786 R5 2.05444 0.00898 0.00000 0.02517 0.02517 2.07961 R6 2.04915 0.00856 0.00000 0.02377 0.02377 2.07292 R7 2.85054 0.00193 0.00000 0.00602 0.00602 2.85656 R8 2.48779 0.02880 0.00000 0.04545 0.04545 2.53324 R9 2.03573 0.01022 0.00000 0.02770 0.02770 2.06343 R10 2.02853 0.00935 0.00000 0.02504 0.02504 2.05357 R11 2.03047 0.00938 0.00000 0.02521 0.02521 2.05568 R12 2.48747 0.02880 0.00000 0.04542 0.04542 2.53289 R13 2.03160 0.01041 0.00000 0.02803 0.02803 2.05963 R14 2.02860 0.00937 0.00000 0.02510 0.02510 2.05369 R15 2.03110 0.00945 0.00000 0.02541 0.02541 2.05651 A1 1.89305 -0.00158 0.00000 -0.00776 -0.00781 1.88523 A2 1.90585 -0.00072 0.00000 -0.00038 -0.00043 1.90543 A3 1.95252 0.00434 0.00000 0.02246 0.02242 1.97494 A4 1.88276 0.00011 0.00000 -0.01044 -0.01048 1.87227 A5 1.90330 -0.00075 0.00000 -0.00002 -0.00002 1.90329 A6 1.92479 -0.00155 0.00000 -0.00509 -0.00516 1.91962 A7 1.89627 -0.00152 0.00000 -0.00692 -0.00699 1.88928 A8 1.90814 -0.00088 0.00000 -0.00202 -0.00206 1.90607 A9 1.95078 0.00443 0.00000 0.02297 0.02292 1.97370 A10 1.87684 0.00011 0.00000 -0.01081 -0.01086 1.86599 A11 1.91493 -0.00084 0.00000 0.00002 0.00000 1.91493 A12 1.91530 -0.00146 0.00000 -0.00456 -0.00461 1.91069 A13 2.18204 0.00177 0.00000 0.00783 0.00783 2.18987 A14 2.01238 -0.00115 0.00000 -0.00556 -0.00556 2.00683 A15 2.08874 -0.00061 0.00000 -0.00228 -0.00228 2.08647 A16 2.12658 0.00078 0.00000 0.00469 0.00468 2.13127 A17 2.12547 0.00005 0.00000 0.00029 0.00029 2.12575 A18 2.03113 -0.00082 0.00000 -0.00498 -0.00498 2.02616 A19 2.17348 0.00149 0.00000 0.00659 0.00659 2.18007 A20 2.01664 -0.00093 0.00000 -0.00440 -0.00441 2.01224 A21 2.09295 -0.00056 0.00000 -0.00220 -0.00220 2.09075 A22 2.12535 0.00084 0.00000 0.00509 0.00509 2.13044 A23 2.12867 -0.00004 0.00000 -0.00023 -0.00023 2.12844 A24 2.02917 -0.00080 0.00000 -0.00486 -0.00486 2.02431 D1 -1.16664 0.00003 0.00000 0.00110 0.00110 -1.16554 D2 0.87692 -0.00119 0.00000 -0.01689 -0.01688 0.86004 D3 3.00099 -0.00072 0.00000 -0.00889 -0.00886 2.99213 D4 3.06900 0.00119 0.00000 0.01818 0.01817 3.08717 D5 -1.17062 -0.00003 0.00000 0.00018 0.00019 -1.17043 D6 0.95345 0.00044 0.00000 0.00818 0.00821 0.96166 D7 0.93336 0.00076 0.00000 0.00992 0.00987 0.94322 D8 2.97692 -0.00047 0.00000 -0.00808 -0.00811 2.96881 D9 -1.18220 0.00001 0.00000 -0.00008 -0.00009 -1.18229 D10 2.04591 0.00034 0.00000 0.01114 0.01111 2.05703 D11 -1.08916 0.00034 0.00000 0.01126 0.01123 -1.07793 D12 -2.14327 0.00061 0.00000 0.01559 0.01561 -2.12766 D13 1.00484 0.00061 0.00000 0.01571 0.01573 1.02057 D14 -0.07888 -0.00063 0.00000 -0.00015 -0.00014 -0.07903 D15 3.06923 -0.00063 0.00000 -0.00003 -0.00003 3.06920 D16 -2.10984 -0.00016 0.00000 -0.00301 -0.00299 -2.11283 D17 1.01570 -0.00018 0.00000 -0.00375 -0.00373 1.01197 D18 2.06864 -0.00057 0.00000 -0.00930 -0.00932 2.05932 D19 -1.08901 -0.00058 0.00000 -0.01003 -0.01005 -1.09907 D20 0.01010 0.00067 0.00000 0.00658 0.00658 0.01668 D21 3.13564 0.00065 0.00000 0.00584 0.00584 3.14148 D22 -3.13804 0.00001 0.00000 0.00023 0.00023 -3.13781 D23 0.00592 0.00008 0.00000 0.00217 0.00217 0.00808 D24 -0.00323 0.00000 0.00000 0.00010 0.00010 -0.00313 D25 3.14073 0.00008 0.00000 0.00203 0.00203 -3.14042 D26 3.13198 -0.00006 0.00000 -0.00169 -0.00169 3.13029 D27 -0.01112 -0.00005 0.00000 -0.00157 -0.00157 -0.01269 D28 0.00710 -0.00004 0.00000 -0.00091 -0.00091 0.00620 D29 -3.13600 -0.00004 0.00000 -0.00079 -0.00079 -3.13678 Item Value Threshold Converged? Maximum Force 0.028800 0.000450 NO RMS Force 0.006211 0.000300 NO Maximum Displacement 0.151850 0.001800 NO RMS Displacement 0.043308 0.001200 NO Predicted change in Energy=-2.776689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667983 0.908737 0.472457 2 6 0 0.710119 0.949498 -0.259538 3 1 0 -1.010655 1.944615 0.610336 4 1 0 -0.533017 0.475005 1.470153 5 1 0 0.548223 1.334336 -1.277746 6 1 0 1.368704 1.663274 0.250432 7 6 0 -1.722847 0.136988 -0.288303 8 6 0 -2.338105 -0.972716 0.144176 9 1 0 -1.973956 0.544114 -1.269877 10 1 0 -3.088069 -1.486715 -0.451038 11 1 0 -2.117019 -1.409022 1.115828 12 6 0 1.385999 -0.400968 -0.326209 13 6 0 2.595077 -0.679468 0.180843 14 1 0 0.810819 -1.185822 -0.817205 15 1 0 3.033505 -1.671726 0.115500 16 1 0 3.197335 0.075852 0.681927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560975 0.000000 3 H 1.099763 2.169792 0.000000 4 H 1.096238 2.182283 1.768383 0.000000 5 H 2.173362 1.100481 2.523370 3.075464 0.000000 6 H 2.183281 1.096941 2.422814 2.552694 1.765423 7 C 1.512313 2.565214 2.140628 2.149912 2.751436 8 C 2.537113 3.626232 3.238866 2.666918 3.959198 9 H 2.207769 2.896443 2.534671 3.096586 2.643086 10 H 3.528151 4.516419 4.149240 3.750681 4.675938 11 H 2.808138 3.930262 3.567415 2.486798 4.512065 12 C 2.563598 1.511627 3.481784 2.770716 2.149086 13 C 3.640740 2.529927 4.480131 3.574926 3.220636 14 H 2.870063 2.209236 3.892978 3.129896 2.575315 15 H 4.526281 3.522725 5.447753 4.377626 4.141759 16 H 3.959578 2.799261 4.604843 3.833556 3.527307 6 7 8 9 10 6 H 0.000000 7 C 3.489624 0.000000 8 C 4.549744 1.340531 0.000000 9 H 3.838911 1.091922 2.105451 0.000000 10 H 5.502483 2.127610 1.086702 2.456829 0.000000 11 H 4.726328 2.125348 1.087819 3.086551 1.845005 12 C 2.143341 3.155275 3.796987 3.615659 4.605618 13 C 2.645236 4.419408 4.942026 4.947505 5.774865 14 H 3.093288 2.906721 3.299302 3.309466 3.927588 15 H 3.729879 5.104644 5.416976 5.648352 6.150517 16 H 2.459673 5.015305 5.659485 5.547168 6.575069 11 12 13 14 15 11 H 0.000000 12 C 3.920048 0.000000 13 C 4.859042 1.340348 0.000000 14 H 3.515491 1.089910 2.106198 0.000000 15 H 5.253338 2.127019 1.086768 2.458937 0.000000 16 H 5.534933 2.127119 1.088260 3.087827 1.844372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667416 0.909541 0.475332 2 6 0 0.712305 0.950513 -0.253593 3 1 0 -1.008365 1.945532 0.616597 4 1 0 -0.535401 0.471597 1.471582 5 1 0 0.553309 1.339697 -1.270606 6 1 0 1.371197 1.660977 0.260588 7 6 0 -1.722169 0.142872 -0.290701 8 6 0 -2.340493 -0.967334 0.136079 9 1 0 -1.970413 0.554372 -1.271179 10 1 0 -3.090196 -1.477506 -0.462747 11 1 0 -2.122308 -1.407917 1.106456 12 6 0 1.385700 -0.400994 -0.324197 13 6 0 2.593160 -0.683859 0.184290 14 1 0 0.810035 -1.182773 -0.819512 15 1 0 3.029797 -1.676704 0.115935 16 1 0 3.195826 0.068293 0.689632 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0153175 1.8498600 1.6019730 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9699490261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914287. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559259225 A.U. after 12 cycles Convg = 0.4314D-08 -V/T = 2.0062 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 -0.000102854 -0.001835282 -0.002188528 2 6 0.000001920 -0.002478386 0.001649162 3 1 0.000183704 0.000435916 0.000182365 4 1 0.000088008 0.000109861 0.000610730 5 1 0.000061648 0.000378171 -0.000545594 6 1 -0.000228996 0.000619715 0.000147593 7 6 0.000847889 -0.000536709 0.001713599 8 6 0.000683013 0.001571675 -0.000845540 9 1 -0.000446570 -0.000707337 -0.000243627 10 1 0.000228738 0.000551752 -0.000029013 11 1 0.000330318 0.000347481 -0.000110293 12 6 0.000532926 0.001694370 0.000695072 13 6 -0.001716479 0.000021347 -0.000821871 14 1 0.000428343 -0.000642287 0.000182428 15 1 -0.000427050 0.000280922 -0.000292978 16 1 -0.000464558 0.000188791 -0.000103506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478386 RMS 0.000866456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002933317 RMS 0.000734363 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-03 DEPred=-2.78D-03 R= 9.12D-01 SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6166D-01 Trust test= 9.12D-01 RLast= 1.21D-01 DXMaxT set to 3.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00644 0.00654 0.01714 0.01722 Eigenvalues --- 0.03193 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04005 0.05377 0.05402 0.09384 0.09392 Eigenvalues --- 0.12862 0.12890 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.21923 0.21975 Eigenvalues --- 0.22000 0.22113 0.27565 0.31258 0.31473 Eigenvalues --- 0.34728 0.35182 0.35398 0.35520 0.36311 Eigenvalues --- 0.36555 0.36640 0.36684 0.36795 0.37107 Eigenvalues --- 0.62837 0.67813 RFO step: Lambda=-1.01150245D-04 EMin= 2.29981069D-03 Quartic linear search produced a step of -0.05591. Iteration 1 RMS(Cart)= 0.01688089 RMS(Int)= 0.00010304 Iteration 2 RMS(Cart)= 0.00019284 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94981 -0.00202 -0.00083 -0.00591 -0.00674 2.94307 R2 2.07825 0.00038 -0.00138 0.00277 0.00139 2.07964 R3 2.07159 0.00052 -0.00133 0.00309 0.00176 2.07335 R4 2.85786 -0.00202 -0.00032 -0.00566 -0.00598 2.85187 R5 2.07961 0.00063 -0.00141 0.00348 0.00208 2.08168 R6 2.07292 0.00033 -0.00133 0.00259 0.00126 2.07418 R7 2.85656 -0.00210 -0.00034 -0.00585 -0.00619 2.85037 R8 2.53324 -0.00293 -0.00254 -0.00112 -0.00366 2.52958 R9 2.06343 0.00006 -0.00155 0.00213 0.00058 2.06401 R10 2.05357 -0.00040 -0.00140 0.00075 -0.00065 2.05292 R11 2.05568 -0.00017 -0.00141 0.00137 -0.00004 2.05564 R12 2.53289 -0.00292 -0.00254 -0.00109 -0.00363 2.52926 R13 2.05963 0.00016 -0.00157 0.00241 0.00084 2.06047 R14 2.05369 -0.00041 -0.00140 0.00074 -0.00066 2.05303 R15 2.05651 -0.00018 -0.00142 0.00136 -0.00006 2.05646 A1 1.88523 -0.00027 0.00044 -0.00344 -0.00300 1.88224 A2 1.90543 0.00012 0.00002 0.00083 0.00086 1.90628 A3 1.97494 -0.00012 -0.00125 0.00148 0.00023 1.97517 A4 1.87227 -0.00013 0.00059 -0.00278 -0.00220 1.87008 A5 1.90329 0.00031 0.00000 0.00231 0.00231 1.90559 A6 1.91962 0.00008 0.00029 0.00128 0.00157 1.92119 A7 1.88928 0.00010 0.00039 -0.00124 -0.00085 1.88843 A8 1.90607 -0.00035 0.00012 -0.00212 -0.00201 1.90406 A9 1.97370 -0.00004 -0.00128 0.00189 0.00061 1.97431 A10 1.86599 -0.00012 0.00061 -0.00280 -0.00219 1.86380 A11 1.91493 -0.00013 0.00000 -0.00146 -0.00146 1.91347 A12 1.91069 0.00052 0.00026 0.00537 0.00563 1.91632 A13 2.18987 -0.00049 -0.00044 -0.00155 -0.00199 2.18789 A14 2.00683 0.00112 0.00031 0.00583 0.00614 2.01297 A15 2.08647 -0.00063 0.00013 -0.00428 -0.00415 2.08231 A16 2.13127 -0.00027 -0.00026 -0.00125 -0.00151 2.12976 A17 2.12575 -0.00033 -0.00002 -0.00195 -0.00196 2.12379 A18 2.02616 0.00060 0.00028 0.00319 0.00347 2.02962 A19 2.18007 -0.00037 -0.00037 -0.00114 -0.00151 2.17857 A20 2.01224 0.00097 0.00025 0.00515 0.00539 2.01763 A21 2.09075 -0.00060 0.00012 -0.00398 -0.00386 2.08689 A22 2.13044 -0.00022 -0.00028 -0.00095 -0.00124 2.12920 A23 2.12844 -0.00038 0.00001 -0.00226 -0.00224 2.12619 A24 2.02431 0.00060 0.00027 0.00321 0.00348 2.02779 D1 -1.16554 -0.00001 -0.00006 0.02186 0.02180 -1.14374 D2 0.86004 -0.00029 0.00094 0.01672 0.01766 0.87770 D3 2.99213 0.00010 0.00050 0.02336 0.02385 3.01598 D4 3.08717 0.00023 -0.00102 0.02660 0.02558 3.11276 D5 -1.17043 -0.00004 -0.00001 0.02146 0.02145 -1.14898 D6 0.96166 0.00035 -0.00046 0.02810 0.02764 0.98930 D7 0.94322 0.00012 -0.00055 0.02332 0.02277 0.96600 D8 2.96881 -0.00016 0.00045 0.01818 0.01864 2.98744 D9 -1.18229 0.00023 0.00001 0.02482 0.02483 -1.15746 D10 2.05703 0.00017 -0.00062 0.00957 0.00895 2.06597 D11 -1.07793 0.00016 -0.00063 0.00879 0.00816 -1.06977 D12 -2.12766 -0.00003 -0.00087 0.00778 0.00691 -2.12075 D13 1.02057 -0.00004 -0.00088 0.00701 0.00612 1.02669 D14 -0.07903 0.00004 0.00001 0.00651 0.00651 -0.07251 D15 3.06920 0.00003 0.00000 0.00573 0.00573 3.07493 D16 -2.11283 -0.00004 0.00017 -0.00995 -0.00979 -2.12262 D17 1.01197 0.00000 0.00021 -0.00805 -0.00784 1.00413 D18 2.05932 -0.00004 0.00052 -0.00859 -0.00807 2.05124 D19 -1.09907 -0.00001 0.00056 -0.00669 -0.00613 -1.10520 D20 0.01668 -0.00013 -0.00037 -0.00749 -0.00786 0.00882 D21 3.14148 -0.00010 -0.00033 -0.00559 -0.00591 3.13557 D22 -3.13781 -0.00013 -0.00001 -0.00392 -0.00393 3.14145 D23 0.00808 -0.00009 -0.00012 -0.00256 -0.00268 0.00540 D24 -0.00313 -0.00011 -0.00001 -0.00307 -0.00308 -0.00621 D25 -3.14042 -0.00007 -0.00011 -0.00172 -0.00184 3.14093 D26 3.13029 0.00015 0.00009 0.00476 0.00485 3.13514 D27 -0.01269 0.00007 0.00009 0.00243 0.00252 -0.01017 D28 0.00620 0.00011 0.00005 0.00269 0.00275 0.00894 D29 -3.13678 0.00003 0.00004 0.00037 0.00042 -3.13637 Item Value Threshold Converged? Maximum Force 0.002933 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.051984 0.001800 NO RMS Displacement 0.016849 0.001200 NO Predicted change in Energy=-6.031281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669812 0.910899 0.469363 2 6 0 0.711128 0.953067 -0.249487 3 1 0 -1.016368 1.947818 0.595047 4 1 0 -0.541393 0.488744 1.473891 5 1 0 0.558253 1.351084 -1.265208 6 1 0 1.366570 1.661484 0.273278 7 6 0 -1.711887 0.128628 -0.291988 8 6 0 -2.329533 -0.973486 0.150389 9 1 0 -1.955600 0.516605 -1.283473 10 1 0 -3.073714 -1.495078 -0.444856 11 1 0 -2.116090 -1.393499 1.130864 12 6 0 1.378710 -0.397147 -0.329394 13 6 0 2.585287 -0.684168 0.173770 14 1 0 0.804061 -1.178091 -0.828170 15 1 0 3.020654 -1.676410 0.094922 16 1 0 3.187862 0.065532 0.682785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557408 0.000000 3 H 1.100499 2.164950 0.000000 4 H 1.097171 2.180467 1.768294 0.000000 5 H 2.170402 1.101580 2.509197 3.074983 0.000000 6 H 2.179147 1.097608 2.421552 2.541085 1.765408 7 C 1.509146 2.559786 2.140101 2.148969 2.755919 8 C 2.531269 3.621757 3.233595 2.662183 3.968230 9 H 2.209333 2.893279 2.541529 3.099002 2.648801 10 H 3.521826 4.511829 4.143380 3.745635 4.686662 11 H 2.799919 3.924907 3.558213 2.477937 4.519514 12 C 2.558405 1.508353 3.477046 2.779107 2.145976 13 C 3.636933 2.524313 4.480707 3.583596 3.212752 14 H 2.867015 2.210282 3.887263 3.144531 2.578401 15 H 4.522600 3.516629 5.448183 4.390629 4.132686 16 H 3.954977 2.791247 4.607195 3.835662 3.515988 6 7 8 9 10 6 H 0.000000 7 C 3.485122 0.000000 8 C 4.540853 1.338596 0.000000 9 H 3.843311 1.092229 2.101465 0.000000 10 H 5.495063 2.124702 1.086360 2.449556 0.000000 11 H 4.711400 2.122441 1.087796 3.082738 1.846688 12 C 2.145069 3.135224 3.783308 3.586479 4.587249 13 C 2.645232 4.398099 4.923384 4.917831 5.750179 14 H 3.097223 2.885308 3.289203 3.270324 3.909546 15 H 3.729523 5.079843 5.396451 5.610025 6.120911 16 H 2.455985 4.996169 5.639562 5.524929 6.550909 11 12 13 14 15 11 H 0.000000 12 C 3.916464 0.000000 13 C 4.849961 1.338426 0.000000 14 H 3.522995 1.090354 2.102525 0.000000 15 H 5.247794 2.124274 1.086419 2.452285 0.000000 16 H 5.519189 2.124056 1.088229 3.084168 1.846052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669527 0.914936 0.466811 2 6 0 0.714332 0.952776 -0.246647 3 1 0 -1.013727 1.952895 0.590362 4 1 0 -0.546206 0.493190 1.472149 5 1 0 0.566533 1.350444 -1.263256 6 1 0 1.369660 1.659790 0.278158 7 6 0 -1.710750 0.134948 -0.298040 8 6 0 -2.333147 -0.965134 0.142732 9 1 0 -1.949508 0.522842 -1.290762 10 1 0 -3.076416 -1.485135 -0.455039 11 1 0 -2.124702 -1.384989 1.124349 12 6 0 1.378516 -0.399322 -0.322928 13 6 0 2.582319 -0.689267 0.185179 14 1 0 0.803687 -1.179065 -0.823374 15 1 0 3.015268 -1.682758 0.108779 16 1 0 3.184948 0.059164 0.695996 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9994426 1.8637115 1.6113954 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3382467488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914287. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559325404 A.U. after 11 cycles Convg = 0.4895D-08 -V/T = 2.0061 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 -0.000085941 -0.000275311 -0.000726763 2 6 -0.000127601 -0.000761004 0.000326930 3 1 -0.000022628 0.000034938 0.000208673 4 1 -0.000078097 0.000065853 0.000024864 5 1 0.000103011 0.000218521 -0.000084904 6 1 -0.000037874 -0.000023704 -0.000110631 7 6 0.000188559 0.000284905 0.000412781 8 6 -0.000227243 -0.000022418 -0.000045945 9 1 -0.000040095 -0.000231279 0.000040230 10 1 0.000148435 0.000135703 0.000054982 11 1 0.000042106 0.000102316 -0.000144869 12 6 0.000099794 0.000571538 0.000032356 13 6 0.000152005 -0.000215902 -0.000116636 14 1 0.000176103 0.000010910 0.000190622 15 1 -0.000119119 0.000165210 -0.000021291 16 1 -0.000171415 -0.000060275 -0.000040400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761004 RMS 0.000227743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000564194 RMS 0.000155429 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.62D-05 DEPred=-6.03D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 7.63D-02 DXNew= 6.0824D-01 2.2888D-01 Trust test= 1.10D+00 RLast= 7.63D-02 DXMaxT set to 3.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00251 0.00607 0.00650 0.01707 0.01715 Eigenvalues --- 0.03164 0.03194 0.03195 0.03204 0.03987 Eigenvalues --- 0.04064 0.05129 0.05404 0.09386 0.09521 Eigenvalues --- 0.12794 0.12980 0.14706 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21552 0.21971 Eigenvalues --- 0.22000 0.22564 0.28369 0.30442 0.31476 Eigenvalues --- 0.34805 0.35181 0.35501 0.35543 0.36327 Eigenvalues --- 0.36627 0.36651 0.36704 0.36795 0.36860 Eigenvalues --- 0.62836 0.66696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.40892036D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10776 -0.10776 Iteration 1 RMS(Cart)= 0.01097358 RMS(Int)= 0.00002332 Iteration 2 RMS(Cart)= 0.00004482 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94307 -0.00001 -0.00073 -0.00017 -0.00089 2.94218 R2 2.07964 0.00006 0.00015 0.00033 0.00048 2.08013 R3 2.07335 -0.00001 0.00019 0.00011 0.00030 2.07365 R4 2.85187 -0.00038 -0.00064 -0.00149 -0.00213 2.84974 R5 2.08168 0.00014 0.00022 0.00061 0.00083 2.08251 R6 2.07418 -0.00009 0.00014 -0.00016 -0.00002 2.07415 R7 2.85037 -0.00036 -0.00067 -0.00142 -0.00208 2.84829 R8 2.52958 -0.00020 -0.00039 -0.00027 -0.00067 2.52891 R9 2.06401 -0.00011 0.00006 -0.00022 -0.00016 2.06386 R10 2.05292 -0.00020 -0.00007 -0.00052 -0.00059 2.05234 R11 2.05564 -0.00016 0.00000 -0.00039 -0.00039 2.05524 R12 2.52926 -0.00017 -0.00039 -0.00021 -0.00060 2.52865 R13 2.06047 -0.00019 0.00009 -0.00044 -0.00035 2.06012 R14 2.05303 -0.00020 -0.00007 -0.00051 -0.00058 2.05245 R15 2.05646 -0.00016 -0.00001 -0.00038 -0.00039 2.05607 A1 1.88224 -0.00012 -0.00032 -0.00057 -0.00089 1.88134 A2 1.90628 -0.00005 0.00009 0.00042 0.00051 1.90679 A3 1.97517 0.00046 0.00002 0.00301 0.00303 1.97820 A4 1.87008 -0.00003 -0.00024 -0.00228 -0.00251 1.86756 A5 1.90559 -0.00011 0.00025 -0.00030 -0.00005 1.90554 A6 1.92119 -0.00017 0.00017 -0.00057 -0.00040 1.92079 A7 1.88843 -0.00013 -0.00009 0.00010 0.00000 1.88843 A8 1.90406 -0.00012 -0.00022 -0.00088 -0.00110 1.90297 A9 1.97431 0.00056 0.00007 0.00357 0.00363 1.97794 A10 1.86380 -0.00002 -0.00024 -0.00233 -0.00256 1.86123 A11 1.91347 -0.00009 -0.00016 0.00072 0.00056 1.91403 A12 1.91632 -0.00023 0.00061 -0.00149 -0.00088 1.91543 A13 2.18789 0.00005 -0.00021 0.00024 0.00002 2.18791 A14 2.01297 0.00017 0.00066 0.00139 0.00205 2.01503 A15 2.08231 -0.00022 -0.00045 -0.00163 -0.00208 2.08024 A16 2.12976 -0.00004 -0.00016 -0.00028 -0.00044 2.12932 A17 2.12379 -0.00006 -0.00021 -0.00048 -0.00069 2.12310 A18 2.02962 0.00010 0.00037 0.00077 0.00114 2.03076 A19 2.17857 0.00016 -0.00016 0.00078 0.00062 2.17918 A20 2.01763 0.00008 0.00058 0.00083 0.00141 2.01904 A21 2.08689 -0.00024 -0.00042 -0.00160 -0.00202 2.08487 A22 2.12920 -0.00002 -0.00013 -0.00014 -0.00027 2.12892 A23 2.12619 -0.00008 -0.00024 -0.00062 -0.00086 2.12533 A24 2.02779 0.00010 0.00037 0.00076 0.00114 2.02893 D1 -1.14374 0.00002 0.00235 -0.00758 -0.00523 -1.14897 D2 0.87770 -0.00014 0.00190 -0.01075 -0.00885 0.86886 D3 3.01598 -0.00014 0.00257 -0.01087 -0.00831 3.00768 D4 3.11276 0.00015 0.00276 -0.00480 -0.00204 3.11072 D5 -1.14898 -0.00001 0.00231 -0.00797 -0.00566 -1.15464 D6 0.98930 0.00000 0.00298 -0.00809 -0.00511 0.98418 D7 0.96600 0.00009 0.00245 -0.00646 -0.00400 0.96199 D8 2.98744 -0.00007 0.00201 -0.00963 -0.00762 2.97982 D9 -1.15746 -0.00007 0.00268 -0.00975 -0.00708 -1.16454 D10 2.06597 0.00007 0.00096 0.00926 0.01022 2.07619 D11 -1.06977 0.00007 0.00088 0.00884 0.00972 -1.06005 D12 -2.12075 0.00015 0.00074 0.01028 0.01103 -2.10972 D13 1.02669 0.00014 0.00066 0.00987 0.01053 1.03722 D14 -0.07251 -0.00006 0.00070 0.00701 0.00771 -0.06480 D15 3.07493 -0.00007 0.00062 0.00660 0.00721 3.08214 D16 -2.12262 -0.00001 -0.00105 -0.00593 -0.00698 -2.12960 D17 1.00413 -0.00001 -0.00085 -0.00569 -0.00653 0.99760 D18 2.05124 -0.00016 -0.00087 -0.00896 -0.00983 2.04142 D19 -1.10520 -0.00015 -0.00066 -0.00872 -0.00938 -1.11457 D20 0.00882 0.00005 -0.00085 -0.00568 -0.00653 0.00229 D21 3.13557 0.00005 -0.00064 -0.00544 -0.00608 3.12949 D22 3.14145 0.00000 -0.00042 -0.00014 -0.00056 3.14089 D23 0.00540 -0.00003 -0.00029 -0.00121 -0.00150 0.00390 D24 -0.00621 0.00001 -0.00033 0.00030 -0.00003 -0.00624 D25 3.14093 -0.00002 -0.00020 -0.00077 -0.00096 3.13996 D26 3.13514 0.00001 0.00052 0.00065 0.00117 3.13631 D27 -0.01017 0.00005 0.00027 0.00167 0.00194 -0.00823 D28 0.00894 0.00001 0.00030 0.00038 0.00068 0.00962 D29 -3.13637 0.00004 0.00004 0.00140 0.00145 -3.13492 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.035925 0.001800 NO RMS Displacement 0.010958 0.001200 NO Predicted change in Energy=-8.629384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670147 0.903881 0.469040 2 6 0 0.711312 0.947280 -0.247712 3 1 0 -1.014072 1.941340 0.599640 4 1 0 -0.543750 0.478951 1.472826 5 1 0 0.559556 1.346294 -1.263686 6 1 0 1.363619 1.658512 0.275124 7 6 0 -1.714663 0.127921 -0.293189 8 6 0 -2.342729 -0.967378 0.150374 9 1 0 -1.953154 0.512990 -1.286984 10 1 0 -3.088804 -1.484275 -0.446025 11 1 0 -2.135100 -1.385860 1.132519 12 6 0 1.385256 -0.398587 -0.326757 13 6 0 2.595731 -0.678131 0.170368 14 1 0 0.813562 -1.185018 -0.819873 15 1 0 3.035566 -1.668022 0.091023 16 1 0 3.195948 0.076084 0.675044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556935 0.000000 3 H 1.100755 2.164050 0.000000 4 H 1.097327 2.180542 1.766985 0.000000 5 H 2.170308 1.102019 2.510452 3.075397 0.000000 6 H 2.177907 1.097595 2.416344 2.542423 1.764068 7 C 1.508019 2.561010 2.139266 2.147805 2.756514 8 C 2.529958 3.626507 3.229212 2.660276 3.971889 9 H 2.209643 2.892762 2.545861 3.099052 2.647386 10 H 3.520019 4.515824 4.139175 3.743467 4.689480 11 H 2.798072 3.930730 3.551186 2.475020 4.524117 12 C 2.560155 1.507251 3.477102 2.780222 2.145746 13 C 3.641143 2.523447 4.480689 3.590484 3.209489 14 H 2.868133 2.210094 3.889650 3.141267 2.582446 15 H 4.526576 3.515210 5.448463 4.396632 4.129402 16 H 3.959088 2.789960 4.605337 3.845009 3.510366 6 7 8 9 10 6 H 0.000000 7 C 3.484467 0.000000 8 C 4.543994 1.338243 0.000000 9 H 3.841014 1.092147 2.099822 0.000000 10 H 5.497386 2.123864 1.086049 2.446626 0.000000 11 H 4.716394 2.121543 1.087588 3.081027 1.846900 12 C 2.143452 3.144493 3.801191 3.591377 4.605449 13 C 2.643667 4.409547 4.946964 4.922906 5.774405 14 H 3.096328 2.897090 3.309218 3.279656 3.931639 15 H 3.727617 5.092907 5.424065 5.616319 6.150617 16 H 2.453863 5.005423 5.660480 5.527540 6.571882 11 12 13 14 15 11 H 0.000000 12 C 3.936636 0.000000 13 C 4.879280 1.338106 0.000000 14 H 3.542144 1.090171 2.100866 0.000000 15 H 5.282056 2.123565 1.086110 2.449556 0.000000 16 H 5.546768 2.123093 1.088025 3.082356 1.846269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669787 0.909196 0.464918 2 6 0 0.714922 0.946626 -0.245873 3 1 0 -1.010980 1.948027 0.591723 4 1 0 -0.549130 0.486097 1.470182 5 1 0 0.568877 1.343863 -1.263380 6 1 0 1.367195 1.656947 0.278243 7 6 0 -1.713423 0.134860 -0.300162 8 6 0 -2.346901 -0.957455 0.143062 9 1 0 -1.946344 0.518476 -1.295839 10 1 0 -3.092001 -1.473309 -0.455456 11 1 0 -2.144898 -1.374412 1.127027 12 6 0 1.384924 -0.401541 -0.318998 13 6 0 2.592319 -0.683816 0.184037 14 1 0 0.812894 -1.187250 -0.812876 15 1 0 3.029348 -1.675270 0.108801 16 1 0 3.192719 0.069612 0.689671 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0673394 1.8501284 1.6042033 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2548689531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914287. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559334148 A.U. after 10 cycles Convg = 0.5061D-08 -V/T = 2.0061 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 0.000064913 0.000154547 -0.000087555 2 6 -0.000108062 0.000143004 0.000031583 3 1 -0.000002094 -0.000020503 0.000044979 4 1 -0.000012609 -0.000008523 -0.000046967 5 1 0.000026504 -0.000007825 0.000048033 6 1 0.000019831 -0.000019985 -0.000010634 7 6 0.000091191 0.000108019 -0.000155066 8 6 -0.000165828 -0.000238694 0.000127830 9 1 0.000074914 0.000004829 0.000017038 10 1 -0.000010192 -0.000002813 0.000027550 11 1 -0.000021124 -0.000032093 -0.000019495 12 6 -0.000204379 -0.000026549 -0.000068086 13 6 0.000272870 -0.000043400 0.000068421 14 1 -0.000059440 0.000002150 0.000006840 15 1 0.000008851 0.000019289 0.000008061 16 1 0.000024656 -0.000031452 0.000007467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272870 RMS 0.000087218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000362570 RMS 0.000068517 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.74D-06 DEPred=-8.63D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 3.66D-02 DXNew= 6.0824D-01 1.0987D-01 Trust test= 1.01D+00 RLast= 3.66D-02 DXMaxT set to 3.62D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00259 0.00463 0.00650 0.01703 0.01711 Eigenvalues --- 0.03145 0.03194 0.03196 0.03207 0.04001 Eigenvalues --- 0.04083 0.05246 0.05406 0.09423 0.09545 Eigenvalues --- 0.12769 0.13019 0.15808 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16099 0.21903 0.21975 Eigenvalues --- 0.22206 0.22471 0.28398 0.31224 0.31479 Eigenvalues --- 0.34968 0.35189 0.35519 0.35610 0.36358 Eigenvalues --- 0.36614 0.36653 0.36729 0.36795 0.37260 Eigenvalues --- 0.62848 0.70022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.73976209D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98315 0.04895 -0.03211 Iteration 1 RMS(Cart)= 0.00487193 RMS(Int)= 0.00001104 Iteration 2 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94218 -0.00005 -0.00020 -0.00024 -0.00044 2.94174 R2 2.08013 -0.00001 0.00004 0.00003 0.00007 2.08020 R3 2.07365 -0.00004 0.00005 -0.00007 -0.00002 2.07362 R4 2.84974 0.00010 -0.00016 0.00004 -0.00012 2.84962 R5 2.08251 -0.00005 0.00005 -0.00002 0.00003 2.08255 R6 2.07415 -0.00001 0.00004 -0.00003 0.00001 2.07416 R7 2.84829 0.00009 -0.00016 0.00002 -0.00014 2.84815 R8 2.52891 0.00036 -0.00011 0.00052 0.00041 2.52932 R9 2.06386 -0.00003 0.00002 -0.00011 -0.00009 2.06377 R10 2.05234 -0.00001 -0.00001 -0.00010 -0.00011 2.05222 R11 2.05524 -0.00001 0.00001 -0.00008 -0.00007 2.05517 R12 2.52865 0.00032 -0.00011 0.00046 0.00035 2.52900 R13 2.06012 0.00003 0.00003 0.00001 0.00005 2.06017 R14 2.05245 -0.00001 -0.00001 -0.00011 -0.00013 2.05232 R15 2.05607 -0.00001 0.00000 -0.00007 -0.00007 2.05600 A1 1.88134 0.00001 -0.00008 0.00023 0.00015 1.88149 A2 1.90679 0.00002 0.00002 -0.00005 -0.00003 1.90676 A3 1.97820 -0.00001 -0.00004 0.00046 0.00042 1.97862 A4 1.86756 -0.00001 -0.00003 -0.00050 -0.00052 1.86704 A5 1.90554 0.00004 0.00007 0.00052 0.00059 1.90613 A6 1.92079 -0.00004 0.00006 -0.00070 -0.00065 1.92014 A7 1.88843 0.00000 -0.00003 -0.00025 -0.00028 1.88815 A8 1.90297 0.00006 -0.00005 0.00053 0.00048 1.90345 A9 1.97794 -0.00006 -0.00004 0.00035 0.00031 1.97825 A10 1.86123 -0.00001 -0.00003 -0.00044 -0.00047 1.86077 A11 1.91403 0.00000 -0.00006 -0.00023 -0.00029 1.91374 A12 1.91543 0.00001 0.00020 0.00000 0.00019 1.91563 A13 2.18791 0.00005 -0.00006 0.00024 0.00018 2.18809 A14 2.01503 -0.00008 0.00016 -0.00020 -0.00003 2.01499 A15 2.08024 0.00003 -0.00010 -0.00005 -0.00014 2.08009 A16 2.12932 0.00001 -0.00004 -0.00001 -0.00005 2.12926 A17 2.12310 0.00004 -0.00005 0.00014 0.00009 2.12318 A18 2.03076 -0.00004 0.00009 -0.00013 -0.00003 2.03073 A19 2.17918 0.00008 -0.00006 0.00047 0.00041 2.17959 A20 2.01904 -0.00009 0.00015 -0.00030 -0.00015 2.01889 A21 2.08487 0.00001 -0.00009 -0.00016 -0.00025 2.08462 A22 2.12892 -0.00001 -0.00004 -0.00008 -0.00011 2.12881 A23 2.12533 0.00005 -0.00006 0.00017 0.00011 2.12544 A24 2.02893 -0.00004 0.00009 -0.00009 0.00000 2.02893 D1 -1.14897 -0.00002 0.00079 0.00376 0.00455 -1.14443 D2 0.86886 0.00000 0.00072 0.00339 0.00410 0.87296 D3 3.00768 0.00002 0.00091 0.00401 0.00491 3.01259 D4 3.11072 -0.00002 0.00086 0.00425 0.00510 3.11582 D5 -1.15464 0.00000 0.00078 0.00387 0.00466 -1.14998 D6 0.98418 0.00001 0.00097 0.00449 0.00547 0.98965 D7 0.96199 0.00003 0.00080 0.00487 0.00567 0.96766 D8 2.97982 0.00004 0.00073 0.00449 0.00522 2.98505 D9 -1.16454 0.00006 0.00092 0.00512 0.00603 -1.15851 D10 2.07619 0.00001 0.00012 0.00482 0.00493 2.08113 D11 -1.06005 0.00001 0.00010 0.00430 0.00439 -1.05565 D12 -2.10972 0.00004 0.00004 0.00578 0.00582 -2.10391 D13 1.03722 0.00003 0.00002 0.00526 0.00528 1.04250 D14 -0.06480 0.00003 0.00008 0.00508 0.00516 -0.05964 D15 3.08214 0.00002 0.00006 0.00455 0.00462 3.08676 D16 -2.12960 -0.00006 -0.00020 -0.00567 -0.00586 -2.13546 D17 0.99760 -0.00005 -0.00014 -0.00498 -0.00512 0.99247 D18 2.04142 -0.00002 -0.00009 -0.00541 -0.00551 2.03591 D19 -1.11457 -0.00001 -0.00004 -0.00473 -0.00476 -1.11934 D20 0.00229 -0.00001 -0.00014 -0.00474 -0.00489 -0.00259 D21 3.12949 0.00000 -0.00009 -0.00406 -0.00414 3.12534 D22 3.14089 -0.00002 -0.00012 -0.00077 -0.00089 3.14000 D23 0.00390 -0.00001 -0.00006 -0.00074 -0.00080 0.00310 D24 -0.00624 -0.00001 -0.00010 -0.00023 -0.00033 -0.00657 D25 3.13996 -0.00001 -0.00004 -0.00020 -0.00024 3.13972 D26 3.13631 0.00001 0.00014 0.00059 0.00072 3.13704 D27 -0.00823 0.00001 0.00005 0.00064 0.00069 -0.00753 D28 0.00962 0.00000 0.00008 -0.00012 -0.00004 0.00958 D29 -3.13492 0.00000 -0.00001 -0.00006 -0.00008 -3.13499 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.015144 0.001800 NO RMS Displacement 0.004872 0.001200 NO Predicted change in Energy=-1.409661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671264 0.904268 0.468358 2 6 0 0.711904 0.948503 -0.244535 3 1 0 -1.016952 1.941440 0.596879 4 1 0 -0.546996 0.481186 1.473176 5 1 0 0.562861 1.350602 -1.259713 6 1 0 1.363699 1.657898 0.281439 7 6 0 -1.712694 0.125018 -0.294610 8 6 0 -2.344264 -0.967330 0.151902 9 1 0 -1.946208 0.504976 -1.291499 10 1 0 -3.088384 -1.486232 -0.445090 11 1 0 -2.141605 -1.381038 1.137063 12 6 0 1.384976 -0.397552 -0.326340 13 6 0 2.596767 -0.678563 0.167238 14 1 0 0.811762 -1.183095 -0.819162 15 1 0 3.035721 -1.668550 0.085159 16 1 0 3.198803 0.074448 0.671468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556704 0.000000 3 H 1.100793 2.163989 0.000000 4 H 1.097315 2.180309 1.766662 0.000000 5 H 2.169909 1.102036 2.508353 3.075118 0.000000 6 H 2.178066 1.097601 2.418140 2.540796 1.763781 7 C 1.507955 2.561115 2.139672 2.147272 2.758918 8 C 2.530208 3.628738 3.228111 2.659725 3.977039 9 H 2.209527 2.891091 2.548119 3.098675 2.647927 10 H 3.520135 4.517781 4.138292 3.742878 4.694978 11 H 2.798516 3.934220 3.549014 2.474597 4.529959 12 C 2.560156 1.507176 3.477424 2.782616 2.145484 13 C 3.643632 2.523808 4.484192 3.596351 3.207877 14 H 2.866035 2.209949 3.887427 3.141794 2.583729 15 H 4.528572 3.515364 5.451426 4.402706 4.127832 16 H 3.963239 2.790644 4.611270 3.852165 3.508022 6 7 8 9 10 6 H 0.000000 7 C 3.485075 0.000000 8 C 4.545062 1.338461 0.000000 9 H 3.841724 1.092101 2.099891 0.000000 10 H 5.498585 2.123981 1.085990 2.446607 0.000000 11 H 4.717455 2.121758 1.087551 3.081094 1.846799 12 C 2.143531 3.141599 3.802709 3.583696 4.605462 13 C 2.644343 4.408004 4.949486 4.916025 5.774791 14 H 3.096321 2.891227 3.309082 3.267887 3.929753 15 H 3.728195 5.090045 5.425901 5.607051 6.149721 16 H 2.455004 5.005863 5.663994 5.523561 6.573518 11 12 13 14 15 11 H 0.000000 12 C 3.942787 0.000000 13 C 4.887351 1.338291 0.000000 14 H 3.548010 1.090196 2.100900 0.000000 15 H 5.290924 2.123612 1.086044 2.449379 0.000000 16 H 5.554743 2.123293 1.087990 3.082427 1.846184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670808 0.910717 0.462395 2 6 0 0.716052 0.947187 -0.243732 3 1 0 -1.013318 1.949626 0.585267 4 1 0 -0.553110 0.491000 1.469413 5 1 0 0.573554 1.345973 -1.261154 6 1 0 1.367819 1.656185 0.282813 7 6 0 -1.711277 0.132391 -0.302825 8 6 0 -2.349078 -0.955937 0.144645 9 1 0 -1.938416 0.509415 -1.302297 10 1 0 -3.092113 -1.474376 -0.454099 11 1 0 -2.152858 -1.366642 1.132363 12 6 0 1.384571 -0.401621 -0.317084 13 6 0 2.592843 -0.685187 0.183607 14 1 0 0.810939 -1.186927 -0.809798 15 1 0 3.028559 -1.677077 0.107465 16 1 0 3.195120 0.067526 0.687995 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0680275 1.8494926 1.6035070 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2445927741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4914287. SCF Done: E(RB3LYP) = -234.559335881 A.U. after 8 cycles Convg = 0.9283D-08 -V/T = 2.0061 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 0.000111112 0.000086932 0.000121907 2 6 -0.000098409 0.000188162 -0.000075558 3 1 -0.000022072 -0.000036498 -0.000016712 4 1 0.000004618 -0.000020450 -0.000008870 5 1 0.000020633 -0.000026765 0.000010882 6 1 -0.000006894 -0.000023422 0.000017447 7 6 -0.000070658 -0.000026514 -0.000131214 8 6 -0.000010177 -0.000001395 0.000055836 9 1 0.000041547 0.000022036 -0.000015851 10 1 -0.000023778 -0.000021896 -0.000005503 11 1 -0.000008041 -0.000029284 0.000005250 12 6 0.000017945 -0.000138502 0.000003577 13 6 0.000041380 0.000046557 0.000001425 14 1 -0.000047285 0.000012235 0.000011305 15 1 0.000023558 -0.000021155 0.000004122 16 1 0.000026521 -0.000010043 0.000021954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188162 RMS 0.000055749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127022 RMS 0.000032060 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.73D-06 DEPred=-1.41D-06 R= 1.23D+00 SS= 1.41D+00 RLast= 2.34D-02 DXNew= 6.0824D-01 7.0258D-02 Trust test= 1.23D+00 RLast= 2.34D-02 DXMaxT set to 3.62D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00271 0.00335 0.00650 0.01699 0.01712 Eigenvalues --- 0.03131 0.03194 0.03196 0.03210 0.04006 Eigenvalues --- 0.04376 0.05404 0.05524 0.09430 0.09511 Eigenvalues --- 0.12940 0.13070 0.15804 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16012 0.21923 0.21972 Eigenvalues --- 0.22138 0.23130 0.28393 0.31417 0.31656 Eigenvalues --- 0.34991 0.35209 0.35536 0.35594 0.36375 Eigenvalues --- 0.36637 0.36667 0.36756 0.36796 0.37756 Eigenvalues --- 0.62865 0.67756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.65868411D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28723 -0.23999 -0.07777 0.03053 Iteration 1 RMS(Cart)= 0.00362113 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94174 -0.00001 0.00004 -0.00036 -0.00032 2.94142 R2 2.08020 -0.00003 0.00000 -0.00005 -0.00005 2.08015 R3 2.07362 0.00000 -0.00005 0.00008 0.00004 2.07366 R4 2.84962 0.00012 0.00005 0.00022 0.00026 2.84988 R5 2.08255 -0.00002 -0.00001 0.00000 -0.00001 2.08254 R6 2.07416 -0.00001 -0.00004 0.00002 -0.00002 2.07415 R7 2.84815 0.00013 0.00005 0.00024 0.00029 2.84844 R8 2.52932 0.00008 0.00020 -0.00002 0.00018 2.52950 R9 2.06377 0.00001 -0.00005 0.00007 0.00002 2.06379 R10 2.05222 0.00003 -0.00004 0.00007 0.00003 2.05225 R11 2.05517 0.00002 -0.00004 0.00006 0.00002 2.05519 R12 2.52900 0.00009 0.00018 -0.00001 0.00017 2.52917 R13 2.06017 0.00001 -0.00003 0.00008 0.00005 2.06022 R14 2.05232 0.00003 -0.00004 0.00007 0.00003 2.05236 R15 2.05600 0.00002 -0.00004 0.00005 0.00002 2.05602 A1 1.88149 0.00002 0.00009 -0.00003 0.00006 1.88155 A2 1.90676 0.00001 -0.00001 0.00025 0.00024 1.90700 A3 1.97862 -0.00004 0.00026 -0.00032 -0.00007 1.97856 A4 1.86704 0.00000 -0.00020 0.00020 0.00000 1.86704 A5 1.90613 -0.00002 0.00010 -0.00033 -0.00023 1.90590 A6 1.92014 0.00002 -0.00025 0.00025 0.00000 1.92014 A7 1.88815 0.00002 -0.00005 0.00017 0.00012 1.88827 A8 1.90345 0.00001 0.00015 -0.00002 0.00013 1.90358 A9 1.97825 -0.00004 0.00024 -0.00033 -0.00009 1.97816 A10 1.86077 0.00000 -0.00019 0.00021 0.00002 1.86079 A11 1.91374 0.00000 -0.00001 -0.00014 -0.00015 1.91359 A12 1.91563 0.00000 -0.00016 0.00013 -0.00003 1.91560 A13 2.18809 -0.00001 0.00011 -0.00014 -0.00003 2.18806 A14 2.01499 -0.00004 -0.00010 -0.00005 -0.00015 2.01484 A15 2.08009 0.00005 -0.00001 0.00019 0.00018 2.08027 A16 2.12926 0.00000 0.00001 -0.00004 -0.00003 2.12924 A17 2.12318 0.00002 0.00005 0.00010 0.00015 2.12333 A18 2.03073 -0.00003 -0.00006 -0.00006 -0.00012 2.03061 A19 2.17959 0.00001 0.00019 -0.00002 0.00017 2.17976 A20 2.01889 -0.00005 -0.00014 -0.00013 -0.00027 2.01862 A21 2.08462 0.00004 -0.00005 0.00016 0.00011 2.08473 A22 2.12881 0.00000 -0.00001 -0.00009 -0.00010 2.12872 A23 2.12544 0.00003 0.00006 0.00016 0.00022 2.12566 A24 2.02893 -0.00003 -0.00005 -0.00007 -0.00012 2.02880 D1 -1.14443 0.00000 0.00039 -0.00127 -0.00088 -1.14531 D2 0.87296 0.00003 0.00022 -0.00094 -0.00072 0.87224 D3 3.01259 0.00001 0.00029 -0.00101 -0.00072 3.01187 D4 3.11582 -0.00002 0.00059 -0.00163 -0.00104 3.11478 D5 -1.14998 0.00000 0.00042 -0.00129 -0.00088 -1.15086 D6 0.98965 -0.00001 0.00048 -0.00136 -0.00087 0.98878 D7 0.96766 -0.00003 0.00074 -0.00191 -0.00117 0.96649 D8 2.98505 0.00000 0.00057 -0.00158 -0.00101 2.98404 D9 -1.15851 -0.00002 0.00064 -0.00165 -0.00101 -1.15952 D10 2.08113 0.00002 0.00163 0.00292 0.00454 2.08567 D11 -1.05565 0.00001 0.00147 0.00260 0.00408 -1.05158 D12 -2.10391 0.00001 0.00198 0.00244 0.00442 -2.09949 D13 1.04250 0.00001 0.00183 0.00212 0.00395 1.04644 D14 -0.05964 0.00001 0.00165 0.00263 0.00428 -0.05536 D15 3.08676 0.00001 0.00149 0.00232 0.00381 3.09057 D16 -2.13546 -0.00001 -0.00172 -0.00311 -0.00482 -2.14029 D17 0.99247 -0.00001 -0.00154 -0.00282 -0.00436 0.98812 D18 2.03591 -0.00001 -0.00180 -0.00301 -0.00481 2.03110 D19 -1.11934 -0.00001 -0.00162 -0.00272 -0.00434 -1.12368 D20 -0.00259 -0.00002 -0.00147 -0.00326 -0.00473 -0.00733 D21 3.12534 -0.00002 -0.00130 -0.00297 -0.00427 3.12108 D22 3.14000 -0.00001 -0.00016 -0.00047 -0.00063 3.13937 D23 0.00310 -0.00001 -0.00022 -0.00055 -0.00077 0.00234 D24 -0.00657 0.00000 0.00000 -0.00015 -0.00015 -0.00671 D25 3.13972 -0.00001 -0.00006 -0.00023 -0.00028 3.13944 D26 3.13704 0.00000 0.00012 0.00045 0.00057 3.13761 D27 -0.00753 0.00001 0.00021 0.00045 0.00066 -0.00687 D28 0.00958 0.00000 -0.00006 0.00015 0.00009 0.00966 D29 -3.13499 0.00001 0.00003 0.00015 0.00018 -3.13481 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.012779 0.001800 NO RMS Displacement 0.003621 0.001200 NO Predicted change in Energy=-4.710515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671491 0.902897 0.468859 2 6 0 0.711926 0.947968 -0.243128 3 1 0 -1.017592 1.939842 0.597868 4 1 0 -0.547967 0.479080 1.473479 5 1 0 0.563350 1.349806 -1.258471 6 1 0 1.363075 1.657726 0.283137 7 6 0 -1.712402 0.124089 -0.295542 8 6 0 -2.347643 -0.965993 0.151576 9 1 0 -1.942369 0.502714 -1.293772 10 1 0 -3.091518 -1.484317 -0.446254 11 1 0 -2.148367 -1.378447 1.137963 12 6 0 1.385828 -0.397869 -0.324476 13 6 0 2.599718 -0.677076 0.165196 14 1 0 0.811368 -1.184653 -0.813919 15 1 0 3.039140 -1.666868 0.083069 16 1 0 3.203072 0.077081 0.666148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556534 0.000000 3 H 1.100766 2.163867 0.000000 4 H 1.097334 2.180350 1.766655 0.000000 5 H 2.169845 1.102030 2.508688 3.075181 0.000000 6 H 2.178008 1.097590 2.417896 2.541299 1.763782 7 C 1.508094 2.561033 2.139603 2.147409 2.758380 8 C 2.530396 3.630427 3.226778 2.659793 3.978070 9 H 2.209558 2.889185 2.549285 3.098805 2.645268 10 H 3.520334 4.519232 4.137176 3.742987 4.695743 11 H 2.798820 3.937118 3.547027 2.474724 4.532071 12 C 2.560065 1.507329 3.477361 2.782309 2.145503 13 C 3.645453 2.524134 4.485576 3.599475 3.206536 14 H 2.863957 2.209924 3.885962 3.138150 2.585076 15 H 4.530045 3.515637 5.452564 4.405187 4.126692 16 H 3.966501 2.791242 4.613951 3.857937 3.506012 6 7 8 9 10 6 H 0.000000 7 C 3.485035 0.000000 8 C 4.546497 1.338554 0.000000 9 H 3.840137 1.092110 2.100090 0.000000 10 H 5.499803 2.124063 1.086006 2.446859 0.000000 11 H 4.720095 2.121937 1.087560 3.081320 1.846750 12 C 2.143638 3.142023 3.806336 3.581547 4.608885 13 C 2.644710 4.410048 4.955808 4.914372 5.780629 14 H 3.096292 2.889798 3.310489 3.265047 3.931601 15 H 3.728558 5.091958 5.432619 5.605195 6.156173 16 H 2.455753 5.008886 5.671263 5.522501 6.580065 11 12 13 14 15 11 H 0.000000 12 C 3.948518 0.000000 13 C 4.897194 1.338381 0.000000 14 H 3.550694 1.090223 2.101070 0.000000 15 H 5.301530 2.123651 1.086060 2.449508 0.000000 16 H 5.565885 2.123509 1.087999 3.082664 1.846135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670897 0.910063 0.461805 2 6 0 0.716331 0.946228 -0.243242 3 1 0 -1.013531 1.948978 0.584038 4 1 0 -0.554225 0.490618 1.469076 5 1 0 0.574576 1.343741 -1.261259 6 1 0 1.367582 1.655941 0.282956 7 6 0 -1.710953 0.131691 -0.304203 8 6 0 -2.352813 -0.953701 0.144869 9 1 0 -1.934278 0.506396 -1.305415 10 1 0 -3.095659 -1.471963 -0.454293 11 1 0 -2.160253 -1.362170 1.134243 12 6 0 1.385285 -0.402639 -0.314638 13 6 0 2.595522 -0.684271 0.182629 14 1 0 0.810225 -1.189501 -0.803249 15 1 0 3.031422 -1.676177 0.107531 16 1 0 3.199286 0.069907 0.683054 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0830666 1.8464556 1.6017093 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2156288424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4914287. SCF Done: E(RB3LYP) = -234.559336525 A.U. after 8 cycles Convg = 0.5950D-08 -V/T = 2.0061 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 0.000046160 0.000036613 0.000077719 2 6 -0.000022705 0.000095915 -0.000034928 3 1 -0.000026233 -0.000009660 -0.000010004 4 1 -0.000002348 -0.000007121 -0.000016726 5 1 0.000009610 -0.000016835 0.000004296 6 1 0.000004303 -0.000016278 0.000004297 7 6 -0.000076307 -0.000083456 -0.000026406 8 6 0.000038044 0.000060630 -0.000010280 9 1 0.000019274 0.000016446 -0.000004515 10 1 -0.000012444 -0.000016321 -0.000007726 11 1 -0.000002228 -0.000007199 0.000003567 12 6 0.000081570 -0.000091666 0.000021861 13 6 -0.000058768 0.000044992 -0.000024219 14 1 -0.000020172 0.000011124 0.000005417 15 1 0.000013635 -0.000016970 0.000008681 16 1 0.000008609 -0.000000214 0.000008968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095915 RMS 0.000036841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060004 RMS 0.000017154 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.44D-07 DEPred=-4.71D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.55D-02 DXMaxT set to 3.62D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00235 0.00319 0.00652 0.01704 0.01716 Eigenvalues --- 0.03151 0.03194 0.03197 0.03211 0.04023 Eigenvalues --- 0.04397 0.05271 0.05408 0.09429 0.09448 Eigenvalues --- 0.12864 0.13105 0.14904 0.15997 0.16000 Eigenvalues --- 0.16005 0.16010 0.16056 0.21934 0.21983 Eigenvalues --- 0.22070 0.22885 0.28630 0.30100 0.31476 Eigenvalues --- 0.34951 0.35213 0.35528 0.35670 0.36389 Eigenvalues --- 0.36638 0.36668 0.36769 0.36797 0.37986 Eigenvalues --- 0.62867 0.72741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.68761562D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41252 -0.47898 0.03166 0.03271 0.00209 Iteration 1 RMS(Cart)= 0.00127213 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94142 0.00002 -0.00006 0.00010 0.00005 2.94147 R2 2.08015 0.00000 -0.00005 0.00003 -0.00001 2.08013 R3 2.07366 -0.00001 0.00000 -0.00005 -0.00005 2.07361 R4 2.84988 0.00006 0.00020 0.00005 0.00025 2.85013 R5 2.08254 -0.00001 -0.00004 -0.00001 -0.00005 2.08249 R6 2.07415 -0.00001 -0.00001 -0.00002 -0.00003 2.07411 R7 2.84844 0.00006 0.00021 0.00006 0.00027 2.84871 R8 2.52950 -0.00005 0.00008 -0.00015 -0.00007 2.52943 R9 2.06379 0.00000 0.00002 -0.00002 0.00000 2.06379 R10 2.05225 0.00002 0.00004 0.00002 0.00006 2.05231 R11 2.05519 0.00001 0.00003 -0.00001 0.00002 2.05521 R12 2.52917 -0.00004 0.00008 -0.00015 -0.00007 2.52910 R13 2.06022 0.00000 0.00003 -0.00002 0.00001 2.06023 R14 2.05236 0.00002 0.00004 0.00002 0.00006 2.05242 R15 2.05602 0.00001 0.00003 -0.00001 0.00001 2.05603 A1 1.88155 0.00003 0.00005 0.00024 0.00030 1.88185 A2 1.90700 0.00001 0.00008 0.00000 0.00008 1.90708 A3 1.97856 -0.00003 -0.00016 -0.00004 -0.00020 1.97836 A4 1.86704 0.00000 0.00013 0.00001 0.00013 1.86717 A5 1.90590 -0.00001 -0.00014 -0.00010 -0.00024 1.90566 A6 1.92014 0.00001 0.00005 -0.00010 -0.00005 1.92010 A7 1.88827 0.00001 0.00007 0.00005 0.00012 1.88839 A8 1.90358 0.00002 0.00007 0.00016 0.00023 1.90381 A9 1.97816 -0.00003 -0.00018 -0.00005 -0.00024 1.97792 A10 1.86079 0.00000 0.00013 0.00001 0.00014 1.86093 A11 1.91359 0.00000 -0.00006 -0.00006 -0.00012 1.91347 A12 1.91560 0.00000 0.00000 -0.00010 -0.00010 1.91550 A13 2.18806 0.00000 -0.00002 0.00002 0.00000 2.18806 A14 2.01484 -0.00002 -0.00014 -0.00008 -0.00023 2.01461 A15 2.08027 0.00003 0.00017 0.00006 0.00022 2.08050 A16 2.12924 0.00001 0.00001 0.00005 0.00006 2.12930 A17 2.12333 0.00000 0.00008 -0.00006 0.00003 2.12336 A18 2.03061 -0.00001 -0.00010 0.00001 -0.00009 2.03052 A19 2.17976 -0.00001 0.00002 -0.00002 0.00000 2.17976 A20 2.01862 -0.00002 -0.00016 -0.00005 -0.00021 2.01841 A21 2.08473 0.00003 0.00014 0.00007 0.00021 2.08494 A22 2.12872 0.00000 -0.00002 0.00003 0.00001 2.12873 A23 2.12566 0.00001 0.00012 -0.00003 0.00009 2.12574 A24 2.02880 -0.00001 -0.00010 0.00000 -0.00010 2.02870 D1 -1.14531 0.00000 -0.00053 0.00006 -0.00047 -1.14578 D2 0.87224 0.00002 -0.00030 0.00018 -0.00012 0.87212 D3 3.01187 0.00001 -0.00038 0.00013 -0.00025 3.01162 D4 3.11478 -0.00002 -0.00075 -0.00008 -0.00083 3.11395 D5 -1.15086 0.00000 -0.00052 0.00003 -0.00048 -1.15134 D6 0.98878 -0.00001 -0.00060 -0.00001 -0.00061 0.98816 D7 0.96649 -0.00001 -0.00077 0.00008 -0.00069 0.96580 D8 2.98404 0.00000 -0.00054 0.00020 -0.00034 2.98369 D9 -1.15952 -0.00001 -0.00062 0.00015 -0.00047 -1.15999 D10 2.08567 0.00000 0.00117 0.00001 0.00119 2.08686 D11 -1.05158 0.00000 0.00103 0.00009 0.00113 -1.05045 D12 -2.09949 0.00000 0.00104 0.00023 0.00126 -2.09822 D13 1.04644 0.00000 0.00090 0.00031 0.00120 1.04765 D14 -0.05536 0.00000 0.00114 0.00012 0.00126 -0.05410 D15 3.09057 0.00000 0.00100 0.00020 0.00120 3.09177 D16 -2.14029 -0.00001 -0.00134 -0.00059 -0.00193 -2.14222 D17 0.98812 -0.00001 -0.00121 -0.00074 -0.00195 0.98617 D18 2.03110 0.00000 -0.00126 -0.00057 -0.00183 2.02927 D19 -1.12368 0.00000 -0.00113 -0.00072 -0.00186 -1.12553 D20 -0.00733 0.00000 -0.00138 -0.00049 -0.00187 -0.00920 D21 3.12108 -0.00001 -0.00126 -0.00064 -0.00190 3.11918 D22 3.13937 0.00000 -0.00017 0.00010 -0.00008 3.13929 D23 0.00234 0.00000 -0.00021 0.00005 -0.00015 0.00218 D24 -0.00671 0.00000 -0.00003 0.00002 -0.00002 -0.00673 D25 3.13944 0.00000 -0.00006 -0.00003 -0.00009 3.13935 D26 3.13761 0.00000 0.00014 -0.00020 -0.00007 3.13754 D27 -0.00687 0.00000 0.00015 -0.00007 0.00009 -0.00678 D28 0.00966 0.00000 0.00001 -0.00005 -0.00004 0.00962 D29 -3.13481 0.00000 0.00003 0.00009 0.00011 -3.13470 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004893 0.001800 NO RMS Displacement 0.001272 0.001200 NO Predicted change in Energy=-9.293525D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671579 0.902612 0.469188 2 6 0 0.711926 0.947907 -0.242667 3 1 0 -1.018072 1.939392 0.598417 4 1 0 -0.548261 0.478376 1.473627 5 1 0 0.563465 1.349360 -1.258151 6 1 0 1.363082 1.657710 0.283492 7 6 0 -1.712302 0.123905 -0.295833 8 6 0 -2.348464 -0.965624 0.151214 9 1 0 -1.941083 0.502403 -1.294384 10 1 0 -3.092155 -1.483865 -0.446971 11 1 0 -2.150178 -1.377834 1.137912 12 6 0 1.385920 -0.398069 -0.323626 13 6 0 2.600577 -0.676600 0.164420 14 1 0 0.810597 -1.185306 -0.811329 15 1 0 3.039984 -1.666473 0.082733 16 1 0 3.204670 0.078088 0.663692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556558 0.000000 3 H 1.100758 2.164106 0.000000 4 H 1.097307 2.180411 1.766715 0.000000 5 H 2.169935 1.102004 2.509231 3.075249 0.000000 6 H 2.178187 1.097573 2.418350 2.541747 1.763840 7 C 1.508226 2.560993 2.139540 2.147471 2.758063 8 C 2.530486 3.630803 3.226306 2.659820 3.978039 9 H 2.209523 2.888432 2.549428 3.098776 2.644127 10 H 3.520484 4.519545 4.136828 3.743058 4.695608 11 H 2.798907 3.937856 3.546365 2.474744 4.532390 12 C 2.560005 1.507473 3.477508 2.781965 2.145525 13 C 3.646066 2.524231 4.486244 3.600440 3.205939 14 H 2.862860 2.209912 3.885247 3.136137 2.585586 15 H 4.530479 3.515782 5.453073 4.405730 4.126301 16 H 3.967742 2.791388 4.615221 3.860144 3.505079 6 7 8 9 10 6 H 0.000000 7 C 3.485134 0.000000 8 C 4.546972 1.338517 0.000000 9 H 3.839522 1.092110 2.100195 0.000000 10 H 5.500201 2.124091 1.086037 2.447108 0.000000 11 H 4.720970 2.121928 1.087569 3.081408 1.846731 12 C 2.143675 3.142007 3.806996 3.580805 4.609481 13 C 2.644726 4.410619 4.957490 4.913738 5.782099 14 H 3.096225 2.888734 3.309746 3.263961 3.931077 15 H 3.728605 5.092444 5.434266 5.604596 6.157682 16 H 2.455851 5.009930 5.673559 5.522036 6.582042 11 12 13 14 15 11 H 0.000000 12 C 3.949686 0.000000 13 C 4.899907 1.338342 0.000000 14 H 3.550042 1.090226 2.101165 0.000000 15 H 5.304196 2.123653 1.086094 2.449701 0.000000 16 H 5.569470 2.123529 1.088006 3.082765 1.846112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670940 0.910002 0.461740 2 6 0 0.716389 0.946005 -0.243167 3 1 0 -1.013890 1.948830 0.583775 4 1 0 -0.554524 0.490529 1.468999 5 1 0 0.574795 1.342740 -1.261483 6 1 0 1.367695 1.655921 0.282654 7 6 0 -1.710852 0.131503 -0.304595 8 6 0 -2.353722 -0.953104 0.144819 9 1 0 -1.932945 0.505695 -1.306274 10 1 0 -3.096412 -1.471466 -0.454503 11 1 0 -2.162199 -1.360946 1.134662 12 6 0 1.385331 -0.403078 -0.313628 13 6 0 2.596316 -0.683943 0.182144 14 1 0 0.809344 -1.190530 -0.800199 15 1 0 3.032122 -1.675990 0.107887 16 1 0 3.200881 0.070906 0.680602 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0872296 1.8457170 1.6012335 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2084328693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4914287. SCF Done: E(RB3LYP) = -234.559336635 A.U. after 7 cycles Convg = 0.6428D-08 -V/T = 2.0061 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 0.000011175 -0.000001954 0.000001652 2 6 -0.000008163 0.000005116 -0.000001161 3 1 -0.000000223 0.000000985 -0.000004296 4 1 -0.000000096 0.000001300 0.000001489 5 1 0.000000090 0.000002404 -0.000002072 6 1 -0.000002453 0.000000937 0.000002353 7 6 -0.000007532 -0.000017687 -0.000000582 8 6 0.000008168 0.000011364 -0.000013254 9 1 0.000000407 0.000003083 -0.000003864 10 1 0.000000454 -0.000001820 -0.000001438 11 1 -0.000000659 -0.000000216 0.000000645 12 6 0.000010606 -0.000013216 0.000013910 13 6 -0.000015625 0.000003774 -0.000002209 14 1 -0.000000196 0.000001607 0.000001049 15 1 0.000003695 0.000001788 0.000003226 16 1 0.000000351 0.000002536 0.000004553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017687 RMS 0.000006202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015108 RMS 0.000003763 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.10D-07 DEPred=-9.29D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.78D-03 DXMaxT set to 3.62D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00235 0.00313 0.00642 0.01704 0.01723 Eigenvalues --- 0.03145 0.03195 0.03202 0.03221 0.04027 Eigenvalues --- 0.04407 0.05119 0.05408 0.09429 0.09542 Eigenvalues --- 0.12593 0.13108 0.14684 0.15997 0.16000 Eigenvalues --- 0.16005 0.16017 0.16091 0.21740 0.21981 Eigenvalues --- 0.22059 0.22505 0.28511 0.30414 0.31479 Eigenvalues --- 0.35151 0.35251 0.35540 0.35698 0.36409 Eigenvalues --- 0.36640 0.36670 0.36780 0.36796 0.38796 Eigenvalues --- 0.62869 0.70569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.89787199D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99601 0.04225 -0.07077 0.02683 0.00567 Iteration 1 RMS(Cart)= 0.00017439 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94147 -0.00001 0.00001 -0.00004 -0.00004 2.94143 R2 2.08013 0.00000 -0.00001 0.00001 0.00000 2.08013 R3 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 R4 2.85013 0.00000 0.00003 0.00000 0.00003 2.85016 R5 2.08249 0.00000 -0.00001 0.00001 0.00000 2.08249 R6 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R7 2.84871 0.00000 0.00003 0.00000 0.00003 2.84874 R8 2.52943 -0.00002 0.00000 -0.00002 -0.00002 2.52941 R9 2.06379 0.00000 0.00000 0.00000 0.00001 2.06380 R10 2.05231 0.00000 0.00001 -0.00001 0.00000 2.05231 R11 2.05521 0.00000 0.00001 0.00000 0.00001 2.05521 R12 2.52910 -0.00001 0.00000 -0.00002 -0.00002 2.52908 R13 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 R14 2.05242 0.00000 0.00001 0.00000 0.00000 2.05242 R15 2.05603 0.00000 0.00000 0.00000 0.00000 2.05604 A1 1.88185 0.00000 0.00000 0.00000 0.00000 1.88185 A2 1.90708 0.00000 0.00001 -0.00001 0.00000 1.90708 A3 1.97836 -0.00001 -0.00003 -0.00001 -0.00004 1.97832 A4 1.86717 0.00000 0.00003 -0.00001 0.00002 1.86719 A5 1.90566 0.00000 -0.00003 0.00002 -0.00001 1.90565 A6 1.92010 0.00000 0.00002 0.00001 0.00004 1.92013 A7 1.88839 0.00000 0.00001 -0.00001 0.00001 1.88840 A8 1.90381 0.00000 -0.00001 0.00001 0.00000 1.90381 A9 1.97792 -0.00001 -0.00003 -0.00002 -0.00005 1.97788 A10 1.86093 0.00000 0.00003 -0.00002 0.00001 1.86094 A11 1.91347 0.00000 0.00000 0.00003 0.00003 1.91351 A12 1.91550 0.00000 0.00000 0.00000 0.00000 1.91549 A13 2.18806 0.00000 -0.00001 0.00001 0.00000 2.18807 A14 2.01461 0.00000 -0.00002 -0.00001 -0.00003 2.01458 A15 2.08050 0.00000 0.00002 0.00000 0.00003 2.08053 A16 2.12930 0.00000 0.00000 0.00002 0.00002 2.12932 A17 2.12336 0.00000 0.00001 -0.00002 -0.00001 2.12335 A18 2.03052 0.00000 -0.00001 0.00000 -0.00001 2.03050 A19 2.17976 0.00000 -0.00001 -0.00001 -0.00002 2.17974 A20 2.01841 0.00000 -0.00001 0.00000 -0.00002 2.01839 A21 2.08494 0.00000 0.00002 0.00001 0.00004 2.08498 A22 2.12873 0.00000 0.00000 0.00002 0.00002 2.12876 A23 2.12574 0.00000 0.00001 -0.00001 -0.00001 2.12574 A24 2.02870 0.00000 -0.00001 -0.00001 -0.00002 2.02869 D1 -1.14578 0.00000 -0.00015 0.00001 -0.00014 -1.14592 D2 0.87212 0.00000 -0.00011 -0.00002 -0.00013 0.87199 D3 3.01162 0.00000 -0.00014 -0.00002 -0.00016 3.01146 D4 3.11395 0.00000 -0.00019 0.00002 -0.00017 3.11378 D5 -1.15134 0.00000 -0.00015 0.00000 -0.00015 -1.15149 D6 0.98816 0.00000 -0.00018 0.00000 -0.00018 0.98798 D7 0.96580 0.00000 -0.00020 0.00002 -0.00018 0.96562 D8 2.98369 0.00000 -0.00016 0.00000 -0.00016 2.98353 D9 -1.15999 0.00000 -0.00019 -0.00001 -0.00020 -1.16019 D10 2.08686 0.00000 -0.00005 -0.00009 -0.00014 2.08673 D11 -1.05045 0.00000 -0.00005 -0.00013 -0.00017 -1.05062 D12 -2.09822 0.00000 -0.00009 -0.00008 -0.00017 -2.09839 D13 1.04765 0.00000 -0.00008 -0.00012 -0.00020 1.04744 D14 -0.05410 0.00000 -0.00005 -0.00008 -0.00013 -0.05424 D15 3.09177 0.00000 -0.00005 -0.00012 -0.00017 3.09160 D16 -2.14222 0.00000 0.00005 -0.00020 -0.00015 -2.14236 D17 0.98617 0.00000 0.00004 -0.00010 -0.00006 0.98611 D18 2.02927 0.00000 0.00006 -0.00021 -0.00015 2.02912 D19 -1.12553 0.00000 0.00005 -0.00011 -0.00006 -1.12559 D20 -0.00920 0.00000 0.00002 -0.00020 -0.00018 -0.00938 D21 3.11918 0.00000 0.00001 -0.00010 -0.00009 3.11909 D22 3.13929 0.00000 0.00001 -0.00004 -0.00003 3.13926 D23 0.00218 0.00000 0.00001 0.00000 0.00001 0.00219 D24 -0.00673 0.00000 0.00001 0.00000 0.00000 -0.00673 D25 3.13935 0.00000 0.00000 0.00004 0.00005 3.13939 D26 3.13754 0.00000 -0.00001 0.00011 0.00010 3.13764 D27 -0.00678 0.00000 -0.00001 0.00005 0.00004 -0.00675 D28 0.00962 0.00000 0.00000 0.00001 0.00001 0.00963 D29 -3.13470 0.00000 0.00000 -0.00006 -0.00006 -3.13476 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-3.181217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5566 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5082 -DE/DX = 0.0 ! ! R5 R(2,5) 1.102 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5075 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3385 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0921 -DE/DX = 0.0 ! ! R10 R(8,10) 1.086 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0876 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3383 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0861 -DE/DX = 0.0 ! ! R15 R(13,16) 1.088 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8221 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2678 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.3514 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.9811 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.1863 -DE/DX = 0.0 ! ! A6 A(4,1,7) 110.0133 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.1967 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.0804 -DE/DX = 0.0 ! ! A9 A(1,2,12) 113.3267 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6235 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.634 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7499 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.3668 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.4289 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.2038 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.9999 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6597 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.34 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.8911 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.6462 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.4584 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.9675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7962 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2362 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -65.6481 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 49.9688 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 172.5534 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 178.4162 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -65.9669 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 56.6177 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 55.3362 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 170.9531 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -66.4623 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 119.5684 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -60.1864 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -120.2194 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 60.0258 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -3.0999 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 177.1453 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -122.7401 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 56.5032 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 116.2685 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -64.4882 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -0.5273 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 178.7159 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.8681 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.125 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.3856 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.8712 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.7677 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.3887 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.5513 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.6052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671579 0.902612 0.469188 2 6 0 0.711926 0.947907 -0.242667 3 1 0 -1.018072 1.939392 0.598417 4 1 0 -0.548261 0.478376 1.473627 5 1 0 0.563465 1.349360 -1.258151 6 1 0 1.363082 1.657710 0.283492 7 6 0 -1.712302 0.123905 -0.295833 8 6 0 -2.348464 -0.965624 0.151214 9 1 0 -1.941083 0.502403 -1.294384 10 1 0 -3.092155 -1.483865 -0.446971 11 1 0 -2.150178 -1.377834 1.137912 12 6 0 1.385920 -0.398069 -0.323626 13 6 0 2.600577 -0.676600 0.164420 14 1 0 0.810597 -1.185306 -0.811329 15 1 0 3.039984 -1.666473 0.082733 16 1 0 3.204670 0.078088 0.663692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556558 0.000000 3 H 1.100758 2.164106 0.000000 4 H 1.097307 2.180411 1.766715 0.000000 5 H 2.169935 1.102004 2.509231 3.075249 0.000000 6 H 2.178187 1.097573 2.418350 2.541747 1.763840 7 C 1.508226 2.560993 2.139540 2.147471 2.758063 8 C 2.530486 3.630803 3.226306 2.659820 3.978039 9 H 2.209523 2.888432 2.549428 3.098776 2.644127 10 H 3.520484 4.519545 4.136828 3.743058 4.695608 11 H 2.798907 3.937856 3.546365 2.474744 4.532390 12 C 2.560005 1.507473 3.477508 2.781965 2.145525 13 C 3.646066 2.524231 4.486244 3.600440 3.205939 14 H 2.862860 2.209912 3.885247 3.136137 2.585586 15 H 4.530479 3.515782 5.453073 4.405730 4.126301 16 H 3.967742 2.791388 4.615221 3.860144 3.505079 6 7 8 9 10 6 H 0.000000 7 C 3.485134 0.000000 8 C 4.546972 1.338517 0.000000 9 H 3.839522 1.092110 2.100195 0.000000 10 H 5.500201 2.124091 1.086037 2.447108 0.000000 11 H 4.720970 2.121928 1.087569 3.081408 1.846731 12 C 2.143675 3.142007 3.806996 3.580805 4.609481 13 C 2.644726 4.410619 4.957490 4.913738 5.782099 14 H 3.096225 2.888734 3.309746 3.263961 3.931077 15 H 3.728605 5.092444 5.434266 5.604596 6.157682 16 H 2.455851 5.009930 5.673559 5.522036 6.582042 11 12 13 14 15 11 H 0.000000 12 C 3.949686 0.000000 13 C 4.899907 1.338342 0.000000 14 H 3.550042 1.090226 2.101165 0.000000 15 H 5.304196 2.123653 1.086094 2.449701 0.000000 16 H 5.569470 2.123529 1.088006 3.082765 1.846112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670940 0.910002 0.461740 2 6 0 0.716389 0.946005 -0.243167 3 1 0 -1.013890 1.948830 0.583775 4 1 0 -0.554524 0.490529 1.468999 5 1 0 0.574795 1.342740 -1.261483 6 1 0 1.367695 1.655921 0.282654 7 6 0 -1.710852 0.131503 -0.304595 8 6 0 -2.353722 -0.953104 0.144819 9 1 0 -1.932945 0.505695 -1.306274 10 1 0 -3.096412 -1.471466 -0.454503 11 1 0 -2.162199 -1.360946 1.134662 12 6 0 1.385331 -0.403078 -0.313628 13 6 0 2.596316 -0.683943 0.182144 14 1 0 0.809344 -1.190530 -0.800199 15 1 0 3.032122 -1.675990 0.107887 16 1 0 3.200881 0.070906 0.680602 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0872296 1.8457170 1.6012335 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18603 -10.18369 -10.18355 -10.18120 -10.17307 Alpha occ. eigenvalues -- -10.16950 -0.81138 -0.76852 -0.71323 -0.63287 Alpha occ. eigenvalues -- -0.56163 -0.54505 -0.47279 -0.45899 -0.43184 Alpha occ. eigenvalues -- -0.42988 -0.39219 -0.36905 -0.36183 -0.33593 Alpha occ. eigenvalues -- -0.32862 -0.25918 -0.24608 Alpha virt. eigenvalues -- 0.01753 0.02796 0.11356 0.12478 0.13024 Alpha virt. eigenvalues -- 0.13446 0.15018 0.17261 0.18027 0.18839 Alpha virt. eigenvalues -- 0.19233 0.20066 0.23429 0.29402 0.31034 Alpha virt. eigenvalues -- 0.37146 0.37720 0.51405 0.51880 0.54376 Alpha virt. eigenvalues -- 0.56135 0.57690 0.59018 0.63395 0.64468 Alpha virt. eigenvalues -- 0.66249 0.67418 0.69835 0.70778 0.72763 Alpha virt. eigenvalues -- 0.74093 0.77848 0.84614 0.86287 0.88631 Alpha virt. eigenvalues -- 0.89136 0.91493 0.92900 0.95605 0.96358 Alpha virt. eigenvalues -- 0.97810 0.99507 1.00042 1.10227 1.13928 Alpha virt. eigenvalues -- 1.18472 1.23874 1.29954 1.33573 1.47786 Alpha virt. eigenvalues -- 1.58219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128991 0.305223 0.360789 0.372317 -0.048056 -0.031298 2 C 0.305223 5.141281 -0.039469 -0.038723 0.367611 0.368416 3 H 0.360789 -0.039469 0.615351 -0.035276 -0.002323 -0.003536 4 H 0.372317 -0.038723 -0.035276 0.600916 0.005718 -0.002175 5 H -0.048056 0.367611 -0.002323 0.005718 0.617907 -0.035861 6 H -0.031298 0.368416 -0.003536 -0.002175 -0.035861 0.607948 7 C 0.363100 -0.053375 -0.037811 -0.045249 -0.005669 0.004781 8 C -0.040201 -0.001119 0.001062 -0.004913 0.000208 -0.000116 9 H -0.055174 -0.001410 -0.002297 0.005030 0.004359 -0.000018 10 H 0.004846 -0.000131 -0.000211 0.000116 0.000006 0.000003 11 H -0.011271 0.000221 0.000179 0.005980 0.000018 -0.000005 12 C -0.052353 0.358270 0.005869 -0.002558 -0.039931 -0.046445 13 C -0.000560 -0.040542 -0.000064 0.001546 0.000220 -0.004450 14 H -0.003950 -0.055057 0.000109 -0.000055 -0.001326 0.005009 15 H -0.000128 0.004887 0.000003 -0.000046 -0.000215 0.000104 16 H 0.000134 -0.011309 -0.000010 0.000048 0.000220 0.006261 7 8 9 10 11 12 1 C 0.363100 -0.040201 -0.055174 0.004846 -0.011271 -0.052353 2 C -0.053375 -0.001119 -0.001410 -0.000131 0.000221 0.358270 3 H -0.037811 0.001062 -0.002297 -0.000211 0.000179 0.005869 4 H -0.045249 -0.004913 0.005030 0.000116 0.005980 -0.002558 5 H -0.005669 0.000208 0.004359 0.000006 0.000018 -0.039931 6 H 0.004781 -0.000116 -0.000018 0.000003 -0.000005 -0.046445 7 C 4.859427 0.647099 0.369966 -0.026669 -0.039695 -0.003416 8 C 0.647099 4.999590 -0.045438 0.365605 0.375297 0.000671 9 H 0.369966 -0.045438 0.611370 -0.007434 0.005563 -0.000495 10 H -0.026669 0.365605 -0.007434 0.581635 -0.041335 -0.000027 11 H -0.039695 0.375297 0.005563 -0.041335 0.580805 0.000020 12 C -0.003416 0.000671 -0.000495 -0.000027 0.000020 4.860771 13 C 0.000172 0.000108 -0.000004 0.000000 -0.000008 0.649656 14 H 0.008446 0.002300 0.000150 0.000023 0.000076 0.370283 15 H 0.000005 0.000002 0.000000 0.000000 0.000000 -0.027841 16 H 0.000006 -0.000001 0.000000 0.000000 0.000000 -0.039936 13 14 15 16 1 C -0.000560 -0.003950 -0.000128 0.000134 2 C -0.040542 -0.055057 0.004887 -0.011309 3 H -0.000064 0.000109 0.000003 -0.000010 4 H 0.001546 -0.000055 -0.000046 0.000048 5 H 0.000220 -0.001326 -0.000215 0.000220 6 H -0.004450 0.005009 0.000104 0.006261 7 C 0.000172 0.008446 0.000005 0.000006 8 C 0.000108 0.002300 0.000002 -0.000001 9 H -0.000004 0.000150 0.000000 0.000000 10 H 0.000000 0.000023 0.000000 0.000000 11 H -0.000008 0.000076 0.000000 0.000000 12 C 0.649656 0.370283 -0.027841 -0.039936 13 C 5.000246 -0.043305 0.367456 0.373778 14 H -0.043305 0.592237 -0.006995 0.005358 15 H 0.367456 -0.006995 0.582228 -0.041968 16 H 0.373778 0.005358 -0.041968 0.588404 Mulliken atomic charges: 1 1 C -0.292408 2 C -0.304774 3 H 0.137637 4 H 0.137324 5 H 0.137115 6 H 0.131383 7 C -0.041119 8 C -0.300154 9 H 0.115835 10 H 0.123572 11 H 0.124155 12 C -0.032538 13 C -0.304249 14 H 0.126697 15 H 0.122510 16 H 0.119015 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017447 2 C -0.036276 7 C 0.074716 8 C -0.052427 12 C 0.094159 13 C -0.062724 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 794.2310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1611 Y= 0.3786 Z= -0.0834 Tot= 0.4198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3708 YY= -37.0102 ZZ= -38.3280 XY= 0.7038 XZ= 1.5917 YZ= -0.0470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1344 YY= 1.2261 ZZ= -0.0917 XY= 0.7038 XZ= 1.5917 YZ= -0.0470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0829 YYY= 0.1565 ZZZ= -0.1554 XYY= 0.4444 XXY= -4.3322 XXZ= 0.8167 XZZ= -3.5910 YZZ= 0.7353 YYZ= -0.0643 XYZ= 1.5832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -794.8905 YYYY= -213.2290 ZZZZ= -92.4504 XXXY= 9.8796 XXXZ= 24.6659 YYYX= -3.5635 YYYZ= 1.3003 ZZZX= 1.2250 ZZZY= -2.0809 XXYY= -155.1896 XXZZ= -149.6119 YYZZ= -51.3083 XXYZ= 1.5356 YYXZ= -0.6373 ZZXY= 3.0944 N-N= 2.152084328693D+02 E-N=-9.731925697299D+02 KE= 2.331448438254D+02 1|1|UNPC-CHWS-LAP62|FOpt|RB3LYP|6-31G|C6H10|HL1910|14-Mar-2013|0||# op t b3lyp/6-31g geom=connectivity||Gauche C1_1||0,1|C,-0.6715787745,0.90 26122858,0.4691875236|C,0.7119261156,0.9479069928,-0.2426667469|H,-1.0 180718889,1.9393915749,0.5984167951|H,-0.5482606534,0.4783762166,1.473 6267315|H,0.5634651456,1.349359942,-1.2581511239|H,1.3630819068,1.6577 099165,0.2834923835|C,-1.7123017202,0.1239047698,-0.2958332498|C,-2.34 84640343,-0.9656243299,0.1512143486|H,-1.9410825225,0.5024027314,-1.29 43841904|H,-3.092154694,-1.483865448,-0.4469710923|H,-2.1501782851,-1. 3778336449,1.1379116293|C,1.3859198859,-0.3980690874,-0.3236261256|C,2 .6005765202,-0.6766002561,0.1644203514|H,0.8105971882,-1.1853055471,-0 .8113294301|H,3.0399835794,-1.6664731669,0.0827329442|H,3.2046702313,0 .0780880506,0.6636922517||Version=EM64W-G09RevC.01|State=1-A|HF=-234.5 593366|RMSD=6.428e-009|RMSF=6.202e-006|Dipole=-0.0641364,0.1488679,-0. 0316925|Quadrupole=-0.8353403,0.9160937,-0.0807533,0.5097918,1.1901286 ,-0.0276541|PG=C01 [X(C6H10)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 3 minutes 8.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 13:57:50 2013.