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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 15-Mar-2013 ****************************************** %chk=F:\3rdyearcomplab\Module3\1_5hexadiene\TS\allyl_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ allyl fragment opt ------------------ Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -0.24409 -0.39211 -0.97989 C 1.26306 -0.39211 -0.97989 H -0.63762 -0.9153 -1.8848 H -0.63771 -0.91541 -0.07511 C 1.82281 -1.79144 -0.97997 H 1.6372 0.16055 -0.07753 H 1.48313 -2.35118 -0.07509 H 1.48306 -2.35112 -1.88486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5072 estimate D2E/DX2 ! ! R2 R(1,3) 1.1169 estimate D2E/DX2 ! ! R3 R(1,4) 1.1169 estimate D2E/DX2 ! ! R4 R(2,5) 1.5071 estimate D2E/DX2 ! ! R5 R(2,6) 1.1224 estimate D2E/DX2 ! ! R6 R(5,7) 1.1169 estimate D2E/DX2 ! ! R7 R(5,8) 1.1169 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.6308 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.6361 estimate D2E/DX2 ! ! A3 A(3,1,4) 108.2212 estimate D2E/DX2 ! ! A4 A(1,2,5) 111.802 estimate D2E/DX2 ! ! A5 A(1,2,6) 109.4724 estimate D2E/DX2 ! ! A6 A(5,2,6) 109.4767 estimate D2E/DX2 ! ! A7 A(2,5,7) 110.6289 estimate D2E/DX2 ! ! A8 A(2,5,8) 110.629 estimate D2E/DX2 ! ! A9 A(7,5,8) 108.224 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -59.9619 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 178.5495 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 59.959 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -61.5296 estimate D2E/DX2 ! ! D5 D(1,2,5,7) -59.9619 estimate D2E/DX2 ! ! D6 D(1,2,5,8) 59.9566 estimate D2E/DX2 ! ! D7 D(6,2,5,7) 61.5243 estimate D2E/DX2 ! ! D8 D(6,2,5,8) -178.5572 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244087 -0.392109 -0.979895 2 6 0 1.263063 -0.392109 -0.979895 3 1 0 -0.637619 -0.915300 -1.884805 4 1 0 -0.637712 -0.915414 -0.075107 5 6 0 1.822810 -1.791437 -0.979967 6 1 0 1.637202 0.160551 -0.077531 7 1 0 1.483132 -2.351178 -0.075086 8 1 0 1.483055 -2.351118 -1.884858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507150 0.000000 3 H 1.116897 2.169143 0.000000 4 H 1.116884 2.169201 1.809698 0.000000 5 C 2.496033 1.507128 2.764066 2.764119 0.000000 6 H 2.158458 1.122352 3.098145 2.516533 2.158494 7 H 2.764040 2.169115 3.135987 2.561132 1.116916 8 H 2.764000 2.169118 2.561022 3.135936 1.116917 6 7 8 6 H 0.000000 7 H 2.516451 0.000000 8 H 3.098173 1.809772 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248013 -0.176332 0.013384 2 6 0 0.000026 0.631000 -0.235849 3 1 0 -1.280560 -1.068050 -0.658359 4 1 0 -1.280615 -0.534314 1.070841 5 6 0 1.248021 -0.176360 0.013377 6 1 0 -0.000007 1.534895 0.429469 7 1 0 1.280517 -0.534246 1.070904 8 1 0 1.280462 -1.068137 -0.658325 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3523317 10.5535714 9.2209510 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 62.6017548487 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.698611570 A.U. after 18 cycles Convg = 0.6661D-08 -V/T = 2.0040 = 0.0000 = 0.0000 = 0.5000 = 1.7070 S= 0.8989 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.7070, after 0.9033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.20477 -11.20399 -11.17814 -1.05782 -0.93485 Alpha occ. eigenvalues -- -0.74635 -0.60480 -0.55414 -0.54611 -0.53114 Alpha occ. eigenvalues -- -0.44236 -0.37454 Alpha virt. eigenvalues -- 0.13829 0.27112 0.31273 0.32430 0.35166 Alpha virt. eigenvalues -- 0.35733 0.44076 0.49016 0.91378 0.95502 Alpha virt. eigenvalues -- 0.96271 0.97041 1.00469 1.01313 1.08501 Alpha virt. eigenvalues -- 1.15447 1.16658 1.22480 1.31877 1.34062 Alpha virt. eigenvalues -- 1.37891 1.38826 1.65110 2.12418 2.13430 Beta occ. eigenvalues -- -11.20749 -11.17412 -11.17341 -1.04873 -0.83730 Beta occ. eigenvalues -- -0.75676 -0.61904 -0.53387 -0.52803 -0.50230 Beta occ. eigenvalues -- -0.38671 Beta virt. eigenvalues -- 0.10599 0.18188 0.28026 0.31051 0.33776 Beta virt. eigenvalues -- 0.36531 0.37244 0.45089 0.49722 0.93239 Beta virt. eigenvalues -- 0.97416 0.98667 1.02006 1.03819 1.05604 Beta virt. eigenvalues -- 1.07455 1.13846 1.18542 1.23942 1.32086 Beta virt. eigenvalues -- 1.34764 1.38619 1.38725 1.69352 2.10366 Beta virt. eigenvalues -- 2.16668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.547110 0.248680 0.361829 0.360921 -0.117144 -0.054659 2 C 0.248680 5.637288 -0.058511 -0.058072 0.248662 0.368987 3 H 0.361829 -0.058511 0.540270 -0.035908 0.000412 0.003315 4 H 0.360921 -0.058072 -0.035908 0.534642 0.001067 -0.001306 5 C -0.117144 0.248662 0.000412 0.001067 5.547108 -0.054652 6 H -0.054659 0.368987 0.003315 -0.001306 -0.054652 0.535208 7 H 0.001068 -0.058087 -0.000259 0.001757 0.360922 -0.001307 8 H 0.000411 -0.058516 0.003127 -0.000259 0.361832 0.003315 7 8 1 C 0.001068 0.000411 2 C -0.058087 -0.058516 3 H -0.000259 0.003127 4 H 0.001757 -0.000259 5 C 0.360922 0.361832 6 H -0.001307 0.003315 7 H 0.534657 -0.035902 8 H -0.035902 0.540268 Mulliken atomic charges: 1 1 C -0.348217 2 C -0.270432 3 H 0.185725 4 H 0.197158 5 C -0.348207 6 H 0.201098 7 H 0.197151 8 H 0.185724 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034666 2 C -0.069334 5 C 0.034668 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.562354 0.008048 -0.033358 -0.033694 -0.075356 -0.020732 2 C 0.008048 -1.574346 0.015282 0.030944 0.008053 0.039816 3 H -0.033358 0.015282 -0.101046 0.015511 -0.000808 0.000052 4 H -0.033694 0.030944 0.015511 -0.156688 0.000472 0.002710 5 C -0.075356 0.008053 -0.000808 0.000472 1.562315 -0.020729 6 H -0.020732 0.039816 0.000052 0.002710 -0.020729 0.102610 7 H 0.000472 0.030953 0.000523 -0.002836 -0.033696 0.002711 8 H -0.000809 0.015282 -0.000269 0.000523 -0.033356 0.000052 7 8 1 C 0.000472 -0.000809 2 C 0.030953 0.015282 3 H 0.000523 -0.000269 4 H -0.002836 0.000523 5 C -0.033696 -0.033356 6 H 0.002711 0.000052 7 H -0.156697 0.015509 8 H 0.015509 -0.101038 Mulliken atomic spin densities: 1 1 C 1.406924 2 C -1.425968 3 H -0.104114 4 H -0.143058 5 C 1.406895 6 H 0.106489 7 H -0.143062 8 H -0.104106 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 178.7258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.8307 Z= 0.7998 Tot= 1.1531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4394 YY= -19.8312 ZZ= -19.8788 XY= 0.0002 XZ= -0.0001 YZ= 0.6571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3896 YY= 1.2186 ZZ= 1.1710 XY= 0.0002 XZ= -0.0001 YZ= 0.6571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -1.3786 ZZZ= 2.4940 XYY= -0.0003 XXY= -1.5864 XXZ= 0.9242 XZZ= -0.0002 YZZ= -1.7143 YYZ= 0.7561 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.3864 YYYY= -58.3469 ZZZZ= -36.3042 XXXY= 0.0012 XXXZ= -0.0005 YYYX= 0.0002 YYYZ= 3.1181 ZZZX= 0.0000 ZZZY= 0.3074 XXYY= -35.9339 XXZZ= -32.2967 YYZZ= -15.2821 XXYZ= 0.0769 YYXZ= -0.0002 ZZXY= 0.0002 N-N= 6.260175484867D+01 E-N=-5.859043738557D+02 KE= 1.720969151072D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.44711 502.64177 179.35508 167.66325 2 C(13) -0.41269 -463.93790 -165.54457 -154.75303 3 H(1) -0.02405 -107.49656 -38.35744 -35.85699 4 H(1) -0.03623 -161.94813 -57.78712 -54.02008 5 C(13) 0.44713 502.65680 179.36044 167.66826 6 H(1) 0.02574 115.06698 41.05876 38.38221 7 H(1) -0.03623 -161.95030 -57.78789 -54.02081 8 H(1) -0.02405 -107.48271 -38.35250 -35.85237 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.415683 -0.028600 -0.387082 2 Atom 0.454247 0.267058 -0.721305 3 Atom -0.031368 0.032630 -0.001262 4 Atom -0.034088 -0.043521 0.077610 5 Atom 0.415755 -0.028702 -0.387053 6 Atom 0.076428 -0.033906 -0.042523 7 Atom -0.034085 -0.043533 0.077618 8 Atom -0.031363 0.032632 -0.001269 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.556768 0.181544 -0.115456 2 Atom -0.000005 -0.000023 0.342265 3 Atom -0.023851 0.014875 0.074301 4 Atom -0.024319 -0.001459 -0.045109 5 Atom 0.556719 -0.181573 -0.115459 6 Atom 0.000006 0.000003 -0.051007 7 Atom 0.024322 0.001443 -0.045091 8 Atom 0.023858 -0.014866 0.074296 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4269 -57.282 -20.440 -19.107 -0.2963 -0.1404 0.9447 1 C(13) Bbb -0.4041 -54.225 -19.349 -18.088 0.4968 0.8221 0.2780 Bcc 0.8310 111.507 39.788 37.195 0.8157 -0.5517 0.1739 Baa -0.8283 -111.144 -39.659 -37.074 0.0000 -0.2983 0.9545 2 C(13) Bbb 0.3740 50.189 17.909 16.741 0.0001 0.9545 0.2983 Bcc 0.4542 60.956 21.750 20.333 1.0000 -0.0001 -0.0001 Baa -0.0763 -40.725 -14.532 -13.585 -0.5120 -0.5576 0.6534 3 H(1) Bbb -0.0163 -8.696 -3.103 -2.901 0.8554 -0.2617 0.4469 Bcc 0.0926 49.422 17.635 16.485 -0.0782 0.7878 0.6110 Baa -0.0729 -38.874 -13.871 -12.967 0.5213 0.8160 0.2497 4 H(1) Bbb -0.0200 -10.683 -3.812 -3.564 0.8519 -0.4802 -0.2091 Bcc 0.0929 49.557 17.683 16.530 0.0508 -0.3217 0.9455 Baa -0.4269 -57.279 -20.439 -19.106 0.2964 -0.1405 0.9447 5 C(13) Bbb -0.4041 -54.225 -19.349 -18.088 -0.4967 0.8222 0.2781 Bcc 0.8309 111.505 39.788 37.194 0.8157 0.5516 -0.1739 Baa -0.0894 -47.701 -17.021 -15.911 0.0000 0.6767 0.7363 6 H(1) Bbb 0.0130 6.923 2.470 2.309 0.0000 0.7363 -0.6767 Bcc 0.0764 40.778 14.551 13.602 1.0000 0.0001 0.0000 Baa -0.0729 -38.872 -13.871 -12.966 -0.5213 0.8161 0.2496 7 H(1) Bbb -0.0200 -10.683 -3.812 -3.564 0.8519 0.4802 0.2092 Bcc 0.0929 49.555 17.683 16.530 -0.0509 -0.3216 0.9455 Baa -0.0763 -40.723 -14.531 -13.584 0.5119 -0.5576 0.6534 8 H(1) Bbb -0.0163 -8.696 -3.103 -2.901 0.8554 0.2616 -0.4470 Bcc 0.0926 49.420 17.634 16.485 0.0783 0.7878 0.6110 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005578420 -0.048097361 -0.023252527 2 6 -0.001081609 -0.001576239 0.064152716 3 1 -0.000919638 0.020453171 0.014494872 4 1 -0.000104108 0.027834152 -0.010158515 5 6 -0.046744609 -0.012688500 -0.023231826 6 1 -0.001958846 -0.002902985 -0.026330527 7 1 0.025891468 0.010234990 -0.010180288 8 1 0.019338922 0.006742772 0.014506096 ------------------------------------------------------------------- Cartesian Forces: Max 0.064152716 RMS 0.023814901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033353983 RMS 0.017831956 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00671 0.00672 0.03562 0.05162 0.05163 Eigenvalues --- 0.12168 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.23432 0.31326 0.31639 0.31641 0.31878 Eigenvalues --- 0.31879 0.31881 0.31882 RFO step: Lambda=-5.03486352D-02 EMin= 6.71366645D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.18399127 RMS(Int)= 0.02651672 Iteration 2 RMS(Cart)= 0.02303458 RMS(Int)= 0.00857727 Iteration 3 RMS(Cart)= 0.00069819 RMS(Int)= 0.00855985 Iteration 4 RMS(Cart)= 0.00000943 RMS(Int)= 0.00855985 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00855985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84810 -0.00455 0.00000 -0.01017 -0.01017 2.83793 R2 2.11063 -0.02100 0.00000 -0.04659 -0.04659 2.06403 R3 2.11061 -0.02123 0.00000 -0.04711 -0.04711 2.06349 R4 2.84806 -0.00454 0.00000 -0.01015 -0.01015 2.83791 R5 2.12094 -0.02325 0.00000 -0.05238 -0.05238 2.06856 R6 2.11066 -0.02125 0.00000 -0.04715 -0.04715 2.06351 R7 2.11067 -0.02101 0.00000 -0.04663 -0.04663 2.06404 A1 1.93087 0.01986 0.00000 0.10792 0.09648 2.02735 A2 1.93096 0.01821 0.00000 0.10150 0.09002 2.02098 A3 1.88882 0.00210 0.00000 0.06701 0.05088 1.93969 A4 1.95131 0.03335 0.00000 0.12117 0.11064 2.06195 A5 1.91065 0.00044 0.00000 0.06542 0.05228 1.96294 A6 1.91073 0.00043 0.00000 0.06538 0.05224 1.96297 A7 1.93084 0.01823 0.00000 0.10159 0.09011 2.02094 A8 1.93084 0.01986 0.00000 0.10795 0.09650 2.02734 A9 1.88887 0.00209 0.00000 0.06698 0.05084 1.93970 D1 -1.04653 0.00194 0.00000 0.05422 0.05155 -0.99498 D2 3.11628 -0.02090 0.00000 -0.15314 -0.16068 2.95560 D3 1.04648 0.02935 0.00000 0.27444 0.28197 1.32845 D4 -1.07389 0.00651 0.00000 0.06707 0.06974 -1.00416 D5 -1.04653 -0.02936 0.00000 -0.27445 -0.28199 -1.32852 D6 1.04644 -0.00194 0.00000 -0.05424 -0.05157 0.99487 D7 1.07380 -0.00651 0.00000 -0.06705 -0.06972 1.00408 D8 -3.11641 0.02091 0.00000 0.15316 0.16069 -2.95572 Item Value Threshold Converged? Maximum Force 0.033354 0.000450 NO RMS Force 0.017832 0.000300 NO Maximum Displacement 0.543836 0.001800 NO RMS Displacement 0.193751 0.001200 NO Predicted change in Energy=-3.292702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291488 -0.390392 -0.991633 2 6 0 1.205311 -0.477374 -0.906013 3 1 0 -0.748212 -0.817616 -1.887105 4 1 0 -0.836762 -0.685116 -0.092645 5 6 0 1.841980 -1.834795 -0.991684 6 1 0 1.613274 0.125212 -0.088282 7 1 0 1.770918 -2.450497 -0.092659 8 1 0 1.614824 -2.417538 -1.887120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501767 0.000000 3 H 1.092240 2.212365 0.000000 4 H 1.091954 2.207892 1.801522 0.000000 5 C 2.576429 1.501758 2.923273 3.050523 0.000000 6 H 2.170255 1.094636 3.114692 2.580567 2.170269 7 H 3.050525 2.207866 3.497478 3.149057 1.091964 8 H 2.923225 2.212354 2.853715 3.497385 1.092244 6 7 8 6 H 0.000000 7 H 2.580532 0.000000 8 H 3.114707 1.801539 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288214 -0.174756 0.016728 2 6 0 0.000008 0.551709 -0.244113 3 1 0 -1.426892 -1.116540 -0.518807 4 1 0 -1.574523 -0.272564 1.065930 5 6 0 1.288215 -0.174768 0.016714 6 1 0 -0.000001 1.565103 0.169724 7 1 0 1.574535 -0.272503 1.065929 8 1 0 1.426823 -1.116608 -0.518751 --------------------------------------------------------------------- Rotational constants (GHZ): 38.7950581 9.6505258 8.6365546 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 62.2143664394 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6832 S= 0.8904 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.730531652 A.U. after 15 cycles Convg = 0.2710D-08 -V/T = 2.0037 = 0.0000 = 0.0000 = 0.5000 = 1.6123 S= 0.8647 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.6123, after 0.8726 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013438670 -0.026755422 -0.018563899 2 6 -0.010521021 -0.015536292 0.038904720 3 1 0.003618079 0.007216706 0.004774669 4 1 0.003671392 0.019288890 -0.001399010 5 6 -0.029838421 0.002539069 -0.018552460 6 1 -0.002276271 -0.003366170 -0.008533095 7 1 0.016548567 0.010572950 -0.001407476 8 1 0.005359005 0.006040268 0.004776551 ------------------------------------------------------------------- Cartesian Forces: Max 0.038904720 RMS 0.014983493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022898110 RMS 0.011133893 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.19D-02 DEPred=-3.29D-02 R= 9.69D-01 SS= 1.41D+00 RLast= 5.43D-01 DXNew= 5.0454D-01 1.6299D+00 Trust test= 9.69D-01 RLast= 5.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.536 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.21518079 RMS(Int)= 0.10996946 Iteration 2 RMS(Cart)= 0.09066679 RMS(Int)= 0.04562992 Iteration 3 RMS(Cart)= 0.01230466 RMS(Int)= 0.04400337 Iteration 4 RMS(Cart)= 0.00036771 RMS(Int)= 0.04400265 Iteration 5 RMS(Cart)= 0.00001737 RMS(Int)= 0.04400265 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.04400265 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.04400265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83793 -0.01981 -0.02034 0.00000 -0.02034 2.81758 R2 2.06403 -0.00825 -0.09319 0.00000 -0.09319 1.97085 R3 2.06349 -0.00819 -0.09422 0.00000 -0.09422 1.96927 R4 2.83791 -0.01981 -0.02030 0.00000 -0.02030 2.81762 R5 2.06856 -0.00908 -0.10475 0.00000 -0.10475 1.96381 R6 2.06351 -0.00820 -0.09431 0.00000 -0.09431 1.96921 R7 2.06404 -0.00825 -0.09325 0.00000 -0.09325 1.97079 A1 2.02735 0.00365 0.19296 0.00000 0.11969 2.14704 A2 2.02098 0.00578 0.18004 0.00000 0.10668 2.12766 A3 1.93969 0.00457 0.10176 0.00000 0.02484 1.96453 A4 2.06195 0.01654 0.22128 0.00000 0.15952 2.22148 A5 1.96294 -0.00088 0.10456 0.00000 0.03995 2.00289 A6 1.96297 -0.00089 0.10448 0.00000 0.03986 2.00282 A7 2.02094 0.00579 0.18021 0.00000 0.10682 2.12777 A8 2.02734 0.00365 0.19300 0.00000 0.11970 2.14704 A9 1.93970 0.00457 0.10168 0.00000 0.02472 1.96443 D1 -0.99498 0.00507 0.10311 0.00000 0.09813 -0.89685 D2 2.95560 -0.01043 -0.32136 0.00000 -0.33602 2.61958 D3 1.32845 0.02290 0.56394 0.00000 0.57860 1.90706 D4 -1.00416 0.00739 0.13947 0.00000 0.14445 -0.85971 D5 -1.32852 -0.02290 -0.56397 0.00000 -0.57862 -1.90714 D6 0.99487 -0.00507 -0.10314 0.00000 -0.09814 0.89674 D7 1.00408 -0.00739 -0.13945 0.00000 -0.14445 0.85963 D8 -2.95572 0.01044 0.32139 0.00000 0.33604 -2.61968 Item Value Threshold Converged? Maximum Force 0.022898 0.000450 NO RMS Force 0.011134 0.000300 NO Maximum Displacement 0.824883 0.001800 NO RMS Displacement 0.293260 0.001200 NO Predicted change in Energy=-2.014344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376792 -0.431158 -0.978836 2 6 0 1.080128 -0.662229 -0.761870 3 1 0 -0.864875 -0.676064 -1.867369 4 1 0 -1.037212 -0.295169 -0.184284 5 6 0 1.835787 -1.929130 -0.978842 6 1 0 1.535785 0.010742 -0.114235 7 1 0 2.207427 -2.491816 -0.184389 8 1 0 1.789599 -2.473293 -1.867316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491001 0.000000 3 H 1.042927 2.237266 0.000000 4 H 1.042094 2.225189 1.734231 0.000000 5 C 2.671971 1.491019 3.106965 3.399305 0.000000 6 H 2.144939 1.039204 3.050959 2.592065 2.144913 7 H 3.399360 2.225237 3.945684 3.918283 1.042060 8 H 3.106922 2.237256 3.205661 3.945590 1.042896 6 7 8 6 H 0.000000 7 H 2.592070 0.000000 8 H 3.050925 1.734118 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335986 -0.178983 0.039517 2 6 0 -0.000010 0.437777 -0.201031 3 1 0 -1.602850 -1.117927 -0.327719 4 1 0 -1.959100 0.140299 0.811364 5 6 0 1.335985 -0.178981 0.039514 6 1 0 0.000020 1.476416 -0.235272 7 1 0 1.959184 0.140273 0.811258 8 1 0 1.602811 -1.117938 -0.327631 --------------------------------------------------------------------- Rotational constants (GHZ): 50.9080725 8.7439302 7.9421524 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 62.4195774126 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.5654 S= 0.8474 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.755794568 A.U. after 15 cycles Convg = 0.4613D-08 -V/T = 2.0017 = 0.0000 = 0.0000 = 0.5000 = 1.4146 S= 0.7902 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.4146, after 0.8223 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053944362 -0.013396205 -0.013185974 2 6 -0.026738394 -0.039528349 -0.007296635 3 1 -0.005937078 -0.014432312 -0.025254615 4 1 -0.007505471 0.019185690 0.026782842 5 6 -0.032490292 0.045138972 -0.013192768 6 1 0.009315042 0.013764764 0.030615906 7 1 0.020613767 0.000150564 0.026813336 8 1 -0.011201936 -0.010883124 -0.025282092 ------------------------------------------------------------------- Cartesian Forces: Max 0.053944362 RMS 0.024259755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039234082 RMS 0.018911763 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.00672 0.00966 0.01018 0.01955 Eigenvalues --- 0.15512 0.15756 0.16000 0.16000 0.16287 Eigenvalues --- 0.21231 0.29801 0.31461 0.31640 0.31879 Eigenvalues --- 0.31880 0.31881 0.41757 RFO step: Lambda=-3.89964419D-02 EMin= 5.60697347D-03 Quartic linear search produced a step of 0.11399. Iteration 1 RMS(Cart)= 0.10368016 RMS(Int)= 0.05544229 Iteration 2 RMS(Cart)= 0.06148829 RMS(Int)= 0.00718005 Iteration 3 RMS(Cart)= 0.00384838 RMS(Int)= 0.00618616 Iteration 4 RMS(Cart)= 0.00000658 RMS(Int)= 0.00618615 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00618615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81758 -0.03922 -0.00232 -0.09559 -0.09791 2.71968 R2 1.97085 0.02768 -0.01062 0.06505 0.05443 2.02528 R3 1.96927 0.02768 -0.01074 0.06529 0.05455 2.02382 R4 2.81762 -0.03923 -0.00231 -0.09562 -0.09793 2.71968 R5 1.96381 0.03208 -0.01194 0.07612 0.06418 2.02799 R6 1.96921 0.02771 -0.01075 0.06536 0.05462 2.02382 R7 1.97079 0.02771 -0.01063 0.06512 0.05449 2.02528 A1 2.14704 -0.00580 0.01364 -0.01734 -0.01414 2.13290 A2 2.12766 -0.00642 0.01216 -0.01374 -0.01202 2.11564 A3 1.96453 0.01326 0.00283 0.07256 0.06489 2.02942 A4 2.22148 -0.00745 0.01818 -0.01329 -0.00433 2.21715 A5 2.00289 0.00437 0.00455 0.02884 0.02409 2.02698 A6 2.00282 0.00438 0.00454 0.02888 0.02412 2.02694 A7 2.12777 -0.00643 0.01218 -0.01380 -0.01207 2.11570 A8 2.14704 -0.00581 0.01364 -0.01734 -0.01415 2.13289 A9 1.96443 0.01328 0.00282 0.07263 0.06494 2.02937 D1 -0.89685 0.00874 0.01119 0.17500 0.18603 -0.71081 D2 2.61958 0.00331 -0.03830 0.02452 -0.01458 2.60499 D3 1.90706 0.01505 0.06595 0.34319 0.40994 2.31700 D4 -0.85971 0.00962 0.01647 0.19271 0.20933 -0.65038 D5 -1.90714 -0.01505 -0.06595 -0.34318 -0.40994 -2.31708 D6 0.89674 -0.00873 -0.01119 -0.17498 -0.18601 0.71072 D7 0.85963 -0.00962 -0.01646 -0.19271 -0.20933 0.65030 D8 -2.61968 -0.00331 0.03830 -0.02451 0.01459 -2.60508 Item Value Threshold Converged? Maximum Force 0.039234 0.000450 NO RMS Force 0.018912 0.000300 NO Maximum Displacement 0.370207 0.001800 NO RMS Displacement 0.152142 0.001200 NO Predicted change in Energy=-2.817191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359604 -0.491063 -0.976370 2 6 0 1.022926 -0.746736 -0.668940 3 1 0 -0.798356 -0.773810 -1.912401 4 1 0 -1.029144 -0.099264 -0.238019 5 6 0 1.773787 -1.935418 -0.976384 6 1 0 1.499785 -0.042428 -0.014536 7 1 0 2.386309 -2.411558 -0.238100 8 1 0 1.674143 -2.447839 -1.912391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439191 0.000000 3 H 1.071729 2.205447 0.000000 4 H 1.070959 2.194518 1.819844 0.000000 5 C 2.576338 1.439194 2.973446 3.431191 0.000000 6 H 2.140963 1.073168 3.068919 2.539421 2.140944 7 H 3.431236 2.194554 3.953176 4.124564 1.070961 8 H 2.973422 2.205449 2.985905 3.953112 1.071733 6 7 8 6 H 0.000000 7 H 2.539425 0.000000 8 H 3.068918 1.819821 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288171 -0.187648 0.045889 2 6 0 -0.000003 0.422786 -0.152267 3 1 0 -1.492969 -1.197655 -0.248304 4 1 0 -2.062254 0.313885 0.590143 5 6 0 1.288168 -0.187648 0.045888 6 1 0 0.000015 1.482647 -0.320739 7 1 0 2.062310 0.313871 0.590074 8 1 0 1.492936 -1.197686 -0.248232 --------------------------------------------------------------------- Rotational constants (GHZ): 52.9257119 9.3393656 8.2555568 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.3228348327 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.3651 S= 0.7709 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.787506026 A.U. after 14 cycles Convg = 0.8962D-08 -V/T = 2.0029 = 0.0000 = 0.0000 = 0.5000 = 1.1905 S= 0.7002 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1905, after 0.7827 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023559266 -0.007333967 -0.011226171 2 6 -0.007852267 -0.011620789 0.003937984 3 1 -0.001500365 -0.010593823 0.000671810 4 1 0.004716607 0.013212252 -0.000005793 5 6 -0.015564285 0.019149123 -0.011231373 6 1 -0.004592648 -0.006779522 0.017183846 7 1 0.010513364 0.009291608 -0.000003692 8 1 -0.009279672 -0.005324882 0.000673389 ------------------------------------------------------------------- Cartesian Forces: Max 0.023559266 RMS 0.010543573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024312609 RMS 0.009648656 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.17D-02 DEPred=-2.82D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 7.34D-01 DXNew= 8.4853D-01 2.2022D+00 Trust test= 1.13D+00 RLast= 7.34D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00672 0.00715 0.00723 0.02205 Eigenvalues --- 0.15887 0.15919 0.16000 0.16000 0.16001 Eigenvalues --- 0.20878 0.23596 0.31454 0.31640 0.31879 Eigenvalues --- 0.31880 0.31882 0.46676 RFO step: Lambda=-2.34873362D-02 EMin= 3.67014069D-03 Quartic linear search produced a step of 1.17467. Iteration 1 RMS(Cart)= 0.14145923 RMS(Int)= 0.17744214 Iteration 2 RMS(Cart)= 0.10409189 RMS(Int)= 0.08283456 Iteration 3 RMS(Cart)= 0.07934820 RMS(Int)= 0.01379981 Iteration 4 RMS(Cart)= 0.01233337 RMS(Int)= 0.00768278 Iteration 5 RMS(Cart)= 0.00019216 RMS(Int)= 0.00768065 Iteration 6 RMS(Cart)= 0.00000105 RMS(Int)= 0.00768065 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00768065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71968 -0.02430 -0.11501 -0.04401 -0.15901 2.56066 R2 2.02528 0.00282 0.06394 -0.04659 0.01735 2.04262 R3 2.02382 0.00188 0.06407 -0.05108 0.01300 2.03681 R4 2.71968 -0.02431 -0.11504 -0.04401 -0.15905 2.56063 R5 2.02799 0.00399 0.07539 -0.05085 0.02455 2.05254 R6 2.02382 0.00188 0.06415 -0.05115 0.01300 2.03682 R7 2.02528 0.00282 0.06401 -0.04666 0.01735 2.04264 A1 2.13290 -0.00078 -0.01661 0.01891 -0.01040 2.12250 A2 2.11564 -0.00325 -0.01412 -0.00398 -0.03080 2.08484 A3 2.02942 0.00425 0.07622 -0.02035 0.04313 2.07255 A4 2.21715 -0.00839 -0.00509 -0.01898 -0.03624 2.18091 A5 2.02698 0.00435 0.02830 0.00775 0.02387 2.05085 A6 2.02694 0.00436 0.02833 0.00776 0.02391 2.05085 A7 2.11570 -0.00326 -0.01418 -0.00398 -0.03085 2.08485 A8 2.13289 -0.00078 -0.01662 0.01892 -0.01039 2.12250 A9 2.02937 0.00425 0.07628 -0.02036 0.04318 2.07255 D1 -0.71081 0.01025 0.21853 0.25256 0.47147 -0.23935 D2 2.60499 0.00735 -0.01713 0.27625 0.25969 2.86468 D3 2.31700 0.01286 0.48155 0.19243 0.67341 2.99041 D4 -0.65038 0.00995 0.24589 0.21613 0.46164 -0.18874 D5 -2.31708 -0.01286 -0.48154 -0.19241 -0.67338 -2.99046 D6 0.71072 -0.01025 -0.21850 -0.25253 -0.47142 0.23930 D7 0.65030 -0.00995 -0.24589 -0.21610 -0.46161 0.18870 D8 -2.60508 -0.00735 0.01714 -0.27622 -0.25965 -2.86473 Item Value Threshold Converged? Maximum Force 0.024313 0.000450 NO RMS Force 0.009649 0.000300 NO Maximum Displacement 0.550205 0.001800 NO RMS Displacement 0.298238 0.001200 NO Predicted change in Energy=-4.259180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300492 -0.557999 -0.975788 2 6 0 0.937139 -0.873479 -0.523142 3 1 0 -0.694521 -0.980868 -1.889182 4 1 0 -0.878129 0.191892 -0.460299 5 6 0 1.689687 -1.905399 -0.975812 6 1 0 1.372291 -0.230754 0.236650 7 1 0 2.600512 -2.163197 -0.460373 8 1 0 1.443360 -2.428312 -1.889195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355044 0.000000 3 H 1.080910 2.130707 0.000000 4 H 1.077836 2.105745 1.857629 0.000000 5 C 2.403393 1.355027 2.715409 3.355303 0.000000 6 H 2.091722 1.086157 3.058357 2.393483 2.091708 7 H 3.355314 2.105735 3.781089 4.200879 1.077840 8 H 2.715401 2.130696 2.581788 3.781074 1.080917 6 7 8 6 H 0.000000 7 H 2.393471 0.000000 8 H 3.058354 1.857637 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201700 -0.194926 0.024495 2 6 0 0.000008 0.429055 -0.027391 3 1 0 -1.290905 -1.264268 -0.105567 4 1 0 -2.100436 0.392749 0.117461 5 6 0 1.201693 -0.194930 0.024498 6 1 0 0.000012 1.507878 -0.153404 7 1 0 2.100443 0.392736 0.117425 8 1 0 1.290882 -1.264286 -0.105525 --------------------------------------------------------------------- Rotational constants (GHZ): 55.8995941 10.7517050 9.0480358 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.9655829449 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.1186 S= 0.6699 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.816412257 A.U. after 15 cycles Convg = 0.2459D-08 -V/T = 2.0008 = 0.0000 = 0.0000 = 0.5000 = 0.9523 S= 0.5965 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9523, after 0.7576 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029622099 0.016710596 -0.013801670 2 6 0.014575154 0.021546059 0.022008974 3 1 -0.002433479 -0.001828836 0.007896937 4 1 -0.000742340 -0.000907061 -0.006933237 5 6 0.026524429 -0.021308690 -0.013810419 6 1 -0.006939881 -0.010249967 0.003672771 7 1 -0.000569859 -0.001025964 -0.006934482 8 1 -0.000791925 -0.002936138 0.007901127 ------------------------------------------------------------------- Cartesian Forces: Max 0.029622099 RMS 0.013331541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037510348 RMS 0.011571248 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.89D-02 DEPred=-4.26D-02 R= 6.79D-01 SS= 1.41D+00 RLast= 1.40D+00 DXNew= 1.4270D+00 4.2138D+00 Trust test= 6.79D-01 RLast= 1.40D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00681 0.00700 0.01112 0.02010 Eigenvalues --- 0.15932 0.15994 0.16000 0.16000 0.16307 Eigenvalues --- 0.20562 0.31008 0.31454 0.31640 0.31880 Eigenvalues --- 0.31880 0.31901 0.47275 RFO step: Lambda=-1.55996093D-02 EMin= 6.71510463D-03 Quartic linear search produced a step of 0.00431. Iteration 1 RMS(Cart)= 0.10833635 RMS(Int)= 0.00408790 Iteration 2 RMS(Cart)= 0.00605355 RMS(Int)= 0.00009673 Iteration 3 RMS(Cart)= 0.00002043 RMS(Int)= 0.00009496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56066 0.03750 -0.00068 0.12105 0.12037 2.68103 R2 2.04262 -0.00507 0.00007 -0.00413 -0.00405 2.03857 R3 2.03681 -0.00355 0.00006 0.00130 0.00135 2.03817 R4 2.56063 0.03751 -0.00069 0.12109 0.12040 2.68103 R5 2.05254 -0.00628 0.00011 -0.00718 -0.00707 2.04547 R6 2.03682 -0.00355 0.00006 0.00131 0.00136 2.03819 R7 2.04264 -0.00508 0.00007 -0.00412 -0.00405 2.03859 A1 2.12250 -0.00053 -0.00004 -0.00502 -0.00526 2.11725 A2 2.08484 0.00570 -0.00013 0.03122 0.03090 2.11574 A3 2.07255 -0.00491 0.00019 -0.02364 -0.02364 2.04891 A4 2.18091 0.00138 -0.00016 0.02059 0.02041 2.20132 A5 2.05085 -0.00066 0.00010 -0.01027 -0.01019 2.04066 A6 2.05085 -0.00066 0.00010 -0.01027 -0.01019 2.04065 A7 2.08485 0.00570 -0.00013 0.03123 0.03091 2.11576 A8 2.12250 -0.00053 -0.00004 -0.00502 -0.00526 2.11724 A9 2.07255 -0.00491 0.00019 -0.02365 -0.02365 2.04890 D1 -0.23935 0.00482 0.00203 0.18264 0.18467 -0.05467 D2 2.86468 0.00673 0.00112 0.18409 0.18521 3.04989 D3 2.99041 0.00164 0.00290 0.14956 0.15246 -3.14031 D4 -0.18874 0.00355 0.00199 0.15101 0.15299 -0.03575 D5 -2.99046 -0.00164 -0.00290 -0.14951 -0.15240 3.14032 D6 0.23930 -0.00482 -0.00203 -0.18259 -0.18462 0.05468 D7 0.18870 -0.00355 -0.00199 -0.15096 -0.15294 0.03575 D8 -2.86473 -0.00673 -0.00112 -0.18404 -0.18516 -3.04989 Item Value Threshold Converged? Maximum Force 0.037510 0.000450 NO RMS Force 0.011571 0.000300 NO Maximum Displacement 0.207391 0.001800 NO RMS Displacement 0.108266 0.001200 NO Predicted change in Energy=-9.844715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343152 -0.508422 -0.988600 2 6 0 0.929488 -0.884766 -0.487026 3 1 0 -0.766340 -0.985656 -1.858597 4 1 0 -0.901917 0.300595 -0.545261 5 6 0 1.751565 -1.926593 -0.988634 6 1 0 1.324327 -0.301588 0.334942 7 1 0 2.710258 -2.144941 -0.545320 8 1 0 1.465618 -2.496744 -1.858644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418741 0.000000 3 H 1.078765 2.183396 0.000000 4 H 1.078552 2.182319 1.843277 0.000000 5 C 2.529634 1.418741 2.825251 3.492550 0.000000 6 H 2.138932 1.082416 3.106517 2.468510 2.138931 7 H 3.492565 2.182334 3.892990 4.362161 1.078562 8 H 2.825252 2.183402 2.695371 3.892981 1.078774 6 7 8 6 H 0.000000 7 H 2.468525 0.000000 8 H 3.106524 1.843289 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264818 -0.198624 0.007967 2 6 0 -0.000001 0.444047 0.001719 3 1 0 -1.347687 -1.273460 -0.031953 4 1 0 -2.181074 0.370327 0.001257 5 6 0 1.264817 -0.198622 0.007966 6 1 0 -0.000001 1.525475 -0.044521 7 1 0 2.181087 0.370323 0.001263 8 1 0 1.347684 -1.273468 -0.031960 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8912035 9.7848320 8.3059390 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.8795080094 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9665 S= 0.6030 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.820816901 A.U. after 13 cycles Convg = 0.3949D-08 -V/T = 2.0037 = 0.0000 = 0.0000 = 0.5000 = 1.0092 S= 0.6221 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0092, after 0.7619 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019929717 -0.006614514 0.002881860 2 6 -0.002598602 -0.003838954 -0.010073341 3 1 0.001206755 -0.000148361 0.004123482 4 1 0.003466362 -0.003602231 -0.001170114 5 6 -0.013539203 0.016041286 0.002878570 6 1 -0.003242416 -0.004789042 -0.001597322 7 1 -0.004638432 0.001882976 -0.001172236 8 1 -0.000584181 0.001068841 0.004129102 ------------------------------------------------------------------- Cartesian Forces: Max 0.019929717 RMS 0.006912977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026881788 RMS 0.008341269 Search for a local minimum. Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.40D-03 DEPred=-9.84D-03 R= 4.47D-01 Trust test= 4.47D-01 RLast= 5.13D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00677 0.00682 0.01401 0.01926 Eigenvalues --- 0.15948 0.15995 0.16000 0.16000 0.16285 Eigenvalues --- 0.20666 0.31440 0.31640 0.31878 0.31880 Eigenvalues --- 0.31881 0.44191 0.50714 RFO step: Lambda=-2.13294119D-03 EMin= 6.71510485D-03 Quartic linear search produced a step of -0.29886. Iteration 1 RMS(Cart)= 0.04521001 RMS(Int)= 0.00113200 Iteration 2 RMS(Cart)= 0.00108199 RMS(Int)= 0.00052373 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00052373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68103 -0.02688 -0.03597 -0.02133 -0.05730 2.62373 R2 2.03857 -0.00373 0.00121 -0.00577 -0.00456 2.03401 R3 2.03817 -0.00498 -0.00040 -0.00598 -0.00639 2.03178 R4 2.68103 -0.02688 -0.03598 -0.02132 -0.05730 2.62373 R5 2.04547 -0.00498 0.00211 -0.00894 -0.00683 2.03864 R6 2.03819 -0.00499 -0.00041 -0.00599 -0.00640 2.03179 R7 2.03859 -0.00374 0.00121 -0.00578 -0.00457 2.03402 A1 2.11725 -0.00014 0.00157 -0.00613 -0.00557 2.11168 A2 2.11574 -0.00117 -0.00923 0.00906 -0.00118 2.11456 A3 2.04891 0.00139 0.00707 0.00156 0.00762 2.05652 A4 2.20132 -0.00817 -0.00610 -0.01642 -0.02294 2.17838 A5 2.04066 0.00410 0.00305 0.00904 0.01167 2.05232 A6 2.04065 0.00410 0.00305 0.00905 0.01167 2.05233 A7 2.11576 -0.00117 -0.00924 0.00905 -0.00119 2.11456 A8 2.11724 -0.00014 0.00157 -0.00613 -0.00556 2.11168 A9 2.04890 0.00139 0.00707 0.00156 0.00763 2.05653 D1 -0.05467 0.00104 -0.05519 0.10542 0.05022 -0.00446 D2 3.04989 0.00237 -0.05535 0.16166 0.10629 -3.12700 D3 -3.14031 -0.00070 -0.04556 0.00809 -0.03746 3.10542 D4 -0.03575 0.00063 -0.04572 0.06433 0.01862 -0.01712 D5 3.14032 0.00070 0.04555 -0.00813 0.03741 -3.10546 D6 0.05468 -0.00104 0.05518 -0.10540 -0.05021 0.00447 D7 0.03575 -0.00063 0.04571 -0.06437 -0.01867 0.01708 D8 -3.04989 -0.00237 0.05534 -0.16164 -0.10629 3.12701 Item Value Threshold Converged? Maximum Force 0.026882 0.000450 NO RMS Force 0.008341 0.000300 NO Maximum Displacement 0.096907 0.001800 NO RMS Displacement 0.045700 0.001200 NO Predicted change in Energy=-2.202975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301767 -0.508528 -1.002955 2 6 0 0.942434 -0.865646 -0.500830 3 1 0 -0.729138 -1.026004 -1.844445 4 1 0 -0.882046 0.273416 -0.547062 5 6 0 1.736089 -1.888222 -1.002982 6 1 0 1.312292 -0.319363 0.352747 7 1 0 2.677646 -2.136571 -0.547130 8 1 0 1.414337 -2.477197 -1.844485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388417 0.000000 3 H 1.076351 2.150621 0.000000 4 H 1.075174 2.151355 1.842573 0.000000 5 C 2.460979 1.388419 2.743871 3.425664 0.000000 6 H 2.116341 1.078802 3.081304 2.444620 2.116347 7 H 3.425669 2.151361 3.810849 4.298773 1.075178 8 H 2.743874 2.150627 2.588523 3.810847 1.076356 6 7 8 6 H 0.000000 7 H 2.444630 0.000000 8 H 3.081312 1.842581 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230489 -0.197676 -0.001686 2 6 0 -0.000001 0.445420 -0.007030 3 1 0 -1.294260 -1.272126 0.003135 4 1 0 -2.149384 0.359827 0.026955 5 6 0 1.230490 -0.197675 -0.001678 6 1 0 -0.000005 1.524182 0.002216 7 1 0 2.149389 0.359832 0.026930 8 1 0 1.294263 -1.272129 0.003130 --------------------------------------------------------------------- Rotational constants (GHZ): 55.0358311 10.3077570 8.6823455 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9606824867 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9994 S= 0.6178 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.822938930 A.U. after 13 cycles Convg = 0.2464D-08 -V/T = 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9748 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9748, after 0.7591 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001220532 -0.000703725 -0.000205537 2 6 0.000855495 0.001261868 0.003684913 3 1 0.000344288 0.001482456 0.001213112 4 1 0.001096644 -0.001227543 -0.001896130 5 6 -0.000197691 -0.001393780 -0.000207529 6 1 -0.000576973 -0.000853076 -0.001908205 7 1 -0.001550481 0.000562215 -0.001896718 8 1 0.001249251 0.000871585 0.001216094 ------------------------------------------------------------------- Cartesian Forces: Max 0.003684913 RMS 0.001367267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002291821 RMS 0.001144019 Search for a local minimum. Step number 7 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.12D-03 DEPred=-2.20D-03 R= 9.63D-01 SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.4000D+00 5.9133D-01 Trust test= 9.63D-01 RLast= 1.97D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00675 0.00675 0.01432 0.02378 Eigenvalues --- 0.15958 0.15998 0.16000 0.16000 0.16319 Eigenvalues --- 0.20279 0.31440 0.31640 0.31879 0.31880 Eigenvalues --- 0.31882 0.42100 0.46955 RFO step: Lambda=-2.57101945D-04 EMin= 6.71510485D-03 Quartic linear search produced a step of -0.02251. Iteration 1 RMS(Cart)= 0.02204908 RMS(Int)= 0.00065386 Iteration 2 RMS(Cart)= 0.00065919 RMS(Int)= 0.00023085 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00023085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62373 0.00001 0.00129 -0.00352 -0.00223 2.62150 R2 2.03401 -0.00180 0.00010 -0.00424 -0.00414 2.02987 R3 2.03178 -0.00229 0.00014 -0.00579 -0.00565 2.02613 R4 2.62373 0.00001 0.00129 -0.00353 -0.00224 2.62150 R5 2.03864 -0.00214 0.00015 -0.00531 -0.00515 2.03349 R6 2.03179 -0.00229 0.00014 -0.00580 -0.00566 2.02613 R7 2.03402 -0.00180 0.00010 -0.00425 -0.00414 2.02987 A1 2.11168 0.00044 0.00013 0.00280 0.00247 2.11415 A2 2.11456 0.00047 0.00003 0.00281 0.00237 2.11694 A3 2.05652 -0.00089 -0.00017 -0.00410 -0.00474 2.05179 A4 2.17838 -0.00166 0.00052 -0.00912 -0.00866 2.16972 A5 2.05232 0.00084 -0.00026 0.00472 0.00441 2.05673 A6 2.05233 0.00084 -0.00026 0.00472 0.00440 2.05673 A7 2.11456 0.00047 0.00003 0.00280 0.00237 2.11694 A8 2.11168 0.00044 0.00013 0.00280 0.00247 2.11415 A9 2.05653 -0.00089 -0.00017 -0.00410 -0.00473 2.05179 D1 -0.00446 0.00002 -0.00113 -0.00129 -0.00242 -0.00687 D2 -3.12700 -0.00067 -0.00239 -0.02177 -0.02415 3.13203 D3 3.10542 0.00104 0.00084 0.05601 0.05685 -3.12092 D4 -0.01712 0.00036 -0.00042 0.03554 0.03511 0.01799 D5 -3.10546 -0.00104 -0.00084 -0.05585 -0.05668 3.12104 D6 0.00447 -0.00002 0.00113 0.00120 0.00232 0.00680 D7 0.01708 -0.00035 0.00042 -0.03537 -0.03495 -0.01786 D8 3.12701 0.00067 0.00239 0.02167 0.02406 -3.13211 Item Value Threshold Converged? Maximum Force 0.002292 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.047487 0.001800 NO RMS Displacement 0.022151 0.001200 NO Predicted change in Energy=-1.332355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304743 -0.519776 -0.993677 2 6 0 0.934812 -0.876906 -0.483399 3 1 0 -0.723421 -1.028197 -1.842230 4 1 0 -0.868461 0.289019 -0.572191 5 6 0 1.726782 -1.895117 -0.993746 6 1 0 1.307637 -0.326248 0.362600 7 1 0 2.687069 -2.118182 -0.572239 8 1 0 1.410173 -2.472708 -1.842258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387236 0.000000 3 H 1.074163 2.149197 0.000000 4 H 1.072184 2.149200 1.835509 0.000000 5 C 2.453295 1.387236 2.734039 3.418105 0.000000 6 H 2.115823 1.076074 3.078831 2.446996 2.115823 7 H 3.418107 2.149201 3.798998 4.293764 1.072184 8 H 2.734040 2.149198 2.576594 3.798997 1.074163 6 7 8 6 H 0.000000 7 H 2.446995 0.000000 8 H 3.078831 1.835511 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226648 -0.198537 0.002282 2 6 0 0.000000 0.449351 0.002371 3 1 0 -1.288297 -1.270909 -0.004209 4 1 0 -2.146881 0.351365 -0.016562 5 6 0 1.226647 -0.198537 0.002254 6 1 0 0.000001 1.525423 -0.000012 7 1 0 2.146883 0.351366 -0.016494 8 1 0 1.288297 -1.270910 -0.004166 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8308648 10.3670888 8.7188454 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0664002180 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9744 S= 0.6065 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823009990 A.U. after 12 cycles Convg = 0.4601D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9734 S= 0.6061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9734, after 0.7589 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404337 0.001014012 -0.000949004 2 6 0.000310565 0.000457905 0.001062185 3 1 -0.000200807 -0.000077580 0.000368449 4 1 -0.000538348 -0.000369477 0.000180889 5 6 0.001087116 -0.000005095 -0.000942897 6 1 -0.000116570 -0.000172022 -0.000264706 7 1 -0.000141661 -0.000634541 0.000178404 8 1 0.000004042 -0.000213203 0.000366679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087116 RMS 0.000539539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001314729 RMS 0.000484711 Search for a local minimum. Step number 8 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -7.11D-05 DEPred=-1.33D-04 R= 5.33D-01 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.4000D+00 3.0579D-01 Trust test= 5.33D-01 RLast= 1.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00674 0.00709 0.01583 0.03290 Eigenvalues --- 0.15756 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.19741 0.31431 0.31640 0.31880 0.31880 Eigenvalues --- 0.31922 0.38989 0.48583 RFO step: Lambda=-2.85076554D-05 EMin= 6.71510482D-03 Quartic linear search produced a step of -0.31315. Iteration 1 RMS(Cart)= 0.00818101 RMS(Int)= 0.00011276 Iteration 2 RMS(Cart)= 0.00012576 RMS(Int)= 0.00001835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 0.00131 0.00070 0.00117 0.00187 2.62336 R2 2.02987 -0.00018 0.00130 -0.00170 -0.00041 2.02947 R3 2.02613 0.00008 0.00177 -0.00182 -0.00005 2.02609 R4 2.62150 0.00131 0.00070 0.00117 0.00187 2.62336 R5 2.03349 -0.00034 0.00161 -0.00247 -0.00086 2.03263 R6 2.02613 0.00008 0.00177 -0.00182 -0.00005 2.02609 R7 2.02987 -0.00018 0.00130 -0.00171 -0.00041 2.02947 A1 2.11415 -0.00003 -0.00077 0.00068 -0.00013 2.11402 A2 2.11694 0.00036 -0.00074 0.00241 0.00163 2.11856 A3 2.05179 -0.00031 0.00148 -0.00267 -0.00122 2.05057 A4 2.16972 0.00013 0.00271 -0.00317 -0.00047 2.16925 A5 2.05673 -0.00006 -0.00138 0.00156 0.00017 2.05690 A6 2.05673 -0.00006 -0.00138 0.00156 0.00017 2.05690 A7 2.11694 0.00036 -0.00074 0.00240 0.00163 2.11856 A8 2.11415 -0.00003 -0.00077 0.00068 -0.00013 2.11402 A9 2.05179 -0.00031 0.00148 -0.00267 -0.00122 2.05057 D1 -0.00687 0.00022 0.00076 0.02058 0.02134 0.01447 D2 3.13203 0.00042 0.00756 -0.00148 0.00608 3.13811 D3 -3.12092 -0.00061 -0.01780 0.00206 -0.01575 -3.13666 D4 0.01799 -0.00042 -0.01100 -0.02001 -0.03101 -0.01302 D5 3.12104 0.00061 0.01775 -0.00233 0.01542 3.13647 D6 0.00680 -0.00022 -0.00073 -0.02035 -0.02108 -0.01428 D7 -0.01786 0.00041 0.01094 0.01974 0.03068 0.01282 D8 -3.13211 -0.00041 -0.00753 0.00172 -0.00582 -3.13793 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.017259 0.001800 NO RMS Displacement 0.008167 0.001200 NO Predicted change in Energy=-3.316020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301580 -0.513819 -0.998643 2 6 0 0.935961 -0.875210 -0.483806 3 1 0 -0.723881 -1.028247 -1.841489 4 1 0 -0.875471 0.281890 -0.566184 5 6 0 1.731072 -1.890066 -0.998619 6 1 0 1.310343 -0.322252 0.359423 7 1 0 2.683068 -2.127315 -0.566253 8 1 0 1.410335 -2.473097 -1.841569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388225 0.000000 3 H 1.073947 2.149836 0.000000 4 H 1.072159 2.151035 1.834623 0.000000 5 C 2.454736 1.388224 2.734950 3.420301 0.000000 6 H 2.116444 1.075621 3.079043 2.449392 2.116443 7 H 3.420301 2.151035 3.800195 4.297380 1.072159 8 H 2.734949 2.149835 2.577299 3.800194 1.073947 6 7 8 6 H 0.000000 7 H 2.449389 0.000000 8 H 3.079041 1.834624 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227368 -0.198619 -0.001698 2 6 0 0.000000 0.449998 0.003768 3 1 0 -1.288650 -1.270808 0.002605 4 1 0 -2.148690 0.349734 -0.001626 5 6 0 1.227368 -0.198619 -0.001649 6 1 0 0.000001 1.525589 -0.004275 7 1 0 2.148690 0.349733 -0.001722 8 1 0 1.288648 -1.270808 0.002486 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8014598 10.3544641 8.7090270 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0381967104 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9736 S= 0.6062 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 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823029035 A.U. after 12 cycles Convg = 0.1597D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9743 S= 0.6065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9743, after 0.7589 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515284 -0.000454143 0.000448336 2 6 0.000795465 0.001175231 -0.000848808 3 1 0.000025796 0.000109517 -0.000078899 4 1 -0.000060199 0.000117152 -0.000095067 5 6 -0.000222396 -0.000635260 0.000437080 6 1 -0.000241117 -0.000355937 0.000303428 7 1 0.000128483 -0.000016666 -0.000091186 8 1 0.000089251 0.000060106 -0.000074884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175231 RMS 0.000428937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000360670 RMS 0.000187032 Search for a local minimum. Step number 9 out of a maximum of 34 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 6 7 8 9 DE= -1.90D-05 DEPred=-3.32D-05 R= 5.74D-01 SS= 1.41D+00 RLast= 5.81D-02 DXNew= 2.4000D+00 1.7431D-01 Trust test= 5.74D-01 RLast= 5.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00672 0.00672 0.01538 0.02026 0.02924 Eigenvalues --- 0.14300 0.15973 0.15999 0.16000 0.16000 Eigenvalues --- 0.19572 0.31260 0.31640 0.31880 0.31880 Eigenvalues --- 0.31898 0.37184 0.46265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.49800304D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70343 0.29657 Iteration 1 RMS(Cart)= 0.00365037 RMS(Int)= 0.00004383 Iteration 2 RMS(Cart)= 0.00003228 RMS(Int)= 0.00003617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003617 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62336 0.00033 -0.00055 0.00157 0.00102 2.62438 R2 2.02947 0.00000 0.00012 -0.00078 -0.00066 2.02881 R3 2.02609 0.00008 0.00001 -0.00047 -0.00046 2.02563 R4 2.62336 0.00033 -0.00055 0.00157 0.00102 2.62438 R5 2.03263 -0.00003 0.00025 -0.00129 -0.00104 2.03159 R6 2.02609 0.00008 0.00001 -0.00047 -0.00046 2.02563 R7 2.02947 0.00000 0.00012 -0.00078 -0.00066 2.02881 A1 2.11402 -0.00001 0.00004 -0.00003 0.00006 2.11408 A2 2.11856 0.00010 -0.00048 0.00171 0.00127 2.11984 A3 2.05057 -0.00009 0.00036 -0.00170 -0.00129 2.04927 A4 2.16925 0.00007 0.00014 -0.00070 -0.00064 2.16861 A5 2.05690 -0.00003 -0.00005 0.00050 0.00037 2.05728 A6 2.05690 -0.00003 -0.00005 0.00050 0.00037 2.05728 A7 2.11856 0.00010 -0.00048 0.00171 0.00127 2.11984 A8 2.11402 -0.00001 0.00004 -0.00003 0.00006 2.11408 A9 2.05057 -0.00009 0.00036 -0.00170 -0.00130 2.04927 D1 0.01447 -0.00036 -0.00633 -0.01230 -0.01863 -0.00417 D2 3.13811 0.00013 -0.00180 0.00860 0.00680 -3.13827 D3 -3.13666 -0.00015 0.00467 -0.01459 -0.00992 3.13660 D4 -0.01302 0.00034 0.00920 0.00632 0.01552 0.00250 D5 3.13647 0.00016 -0.00457 0.01479 0.01022 -3.13650 D6 -0.01428 0.00035 0.00625 0.01203 0.01828 0.00400 D7 0.01282 -0.00033 -0.00910 -0.00612 -0.01522 -0.00240 D8 -3.13793 -0.00014 0.00172 -0.00888 -0.00715 3.13811 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000187 0.000300 YES Maximum Displacement 0.010695 0.001800 NO RMS Displacement 0.003651 0.001200 NO Predicted change in Energy=-1.480580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302330 -0.514444 -0.997634 2 6 0 0.939793 -0.869550 -0.488029 3 1 0 -0.723434 -1.027713 -1.841342 4 1 0 -0.877900 0.279970 -0.565624 5 6 0 1.730840 -1.890890 -0.997708 6 1 0 1.310093 -0.322621 0.360218 7 1 0 2.682188 -2.130282 -0.565696 8 1 0 1.410596 -2.472585 -1.841326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388765 0.000000 3 H 1.073600 2.150069 0.000000 4 H 1.071918 2.152075 1.833399 0.000000 5 C 2.455276 1.388763 2.735005 3.421236 0.000000 6 H 2.116711 1.075071 3.078840 2.451044 2.116710 7 H 3.421235 2.152073 3.800157 4.299249 1.071917 8 H 2.735004 2.150067 2.577157 3.800156 1.073599 6 7 8 6 H 0.000000 7 H 2.451041 0.000000 8 H 3.078838 1.833399 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227638 -0.198687 0.000258 2 6 0 0.000001 0.450594 -0.001804 3 1 0 -1.288579 -1.270556 -0.000193 4 1 0 -2.149625 0.348068 0.003110 5 6 0 1.227638 -0.198687 0.000226 6 1 0 0.000001 1.525658 0.001925 7 1 0 2.149624 0.348067 0.003148 8 1 0 1.288577 -1.270556 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7812442 10.3494896 8.7049392 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0279778532 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9745 S= 0.6066 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 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823037505 A.U. after 11 cycles Convg = 0.8840D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9749 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9749, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372413 0.000001647 0.000056138 2 6 -0.000473469 -0.000698356 -0.000087791 3 1 -0.000051210 -0.000154571 -0.000228410 4 1 -0.000047993 0.000242731 0.000145791 5 6 -0.000142276 0.000338445 0.000063649 6 1 0.000219304 0.000324099 0.000139190 7 1 0.000245371 0.000047761 0.000143641 8 1 -0.000122139 -0.000101757 -0.000232208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698356 RMS 0.000249687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000350243 RMS 0.000167023 Search for a local minimum. Step number 10 out of a maximum of 34 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 6 7 8 9 10 DE= -8.47D-06 DEPred=-1.48D-05 R= 5.72D-01 SS= 1.41D+00 RLast= 3.83D-02 DXNew= 2.4000D+00 1.1485D-01 Trust test= 5.72D-01 RLast= 3.83D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00672 0.00672 0.01581 0.02536 0.03290 Eigenvalues --- 0.14502 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.19616 0.31364 0.31640 0.31880 0.31880 Eigenvalues --- 0.31897 0.39980 0.46959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.56297554D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62902 0.26234 0.10864 Iteration 1 RMS(Cart)= 0.00179038 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000945 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000945 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62438 -0.00021 -0.00058 0.00020 -0.00039 2.62400 R2 2.02881 0.00027 0.00029 0.00038 0.00067 2.02948 R3 2.02563 0.00026 0.00017 0.00050 0.00067 2.02630 R4 2.62438 -0.00021 -0.00058 0.00020 -0.00038 2.62400 R5 2.03159 0.00035 0.00048 0.00047 0.00095 2.03254 R6 2.02563 0.00026 0.00017 0.00050 0.00067 2.02630 R7 2.02881 0.00027 0.00029 0.00038 0.00067 2.02948 A1 2.11408 -0.00001 -0.00001 -0.00005 -0.00004 2.11403 A2 2.11984 -0.00010 -0.00065 -0.00009 -0.00072 2.11911 A3 2.04927 0.00011 0.00061 0.00014 0.00076 2.05004 A4 2.16861 0.00010 0.00029 0.00048 0.00078 2.16940 A5 2.05728 -0.00005 -0.00016 -0.00024 -0.00038 2.05689 A6 2.05728 -0.00005 -0.00016 -0.00024 -0.00038 2.05689 A7 2.11984 -0.00010 -0.00065 -0.00009 -0.00072 2.11911 A8 2.11408 -0.00001 -0.00001 -0.00005 -0.00004 2.11403 A9 2.04927 0.00011 0.00061 0.00014 0.00076 2.05004 D1 -0.00417 0.00010 0.00459 -0.00025 0.00434 0.00018 D2 -3.13827 -0.00013 -0.00318 0.00005 -0.00314 -3.14141 D3 3.13660 0.00015 0.00539 -0.00044 0.00496 3.14156 D4 0.00250 -0.00007 -0.00239 -0.00014 -0.00252 -0.00003 D5 -3.13650 -0.00016 -0.00547 0.00030 -0.00517 3.14152 D6 0.00400 -0.00009 -0.00449 0.00051 -0.00399 0.00001 D7 -0.00240 0.00007 0.00231 0.00000 0.00231 -0.00008 D8 3.13811 0.00013 0.00329 0.00021 0.00349 -3.14159 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.004391 0.001800 NO RMS Displacement 0.001790 0.001200 NO Predicted change in Energy=-2.609848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302601 -0.514712 -0.997518 2 6 0 0.938219 -0.871874 -0.486733 3 1 0 -0.724027 -1.027758 -1.841649 4 1 0 -0.876442 0.281722 -0.566046 5 6 0 1.730634 -1.891327 -0.997510 6 1 0 1.309949 -0.322832 0.360160 7 1 0 2.683257 -2.128303 -0.566095 8 1 0 1.410858 -2.473030 -1.841750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388560 0.000000 3 H 1.073953 2.150153 0.000000 4 H 1.072272 2.151760 1.834430 0.000000 5 C 2.455425 1.388560 2.735632 3.421279 0.000000 6 H 2.116701 1.075574 3.079277 2.450234 2.116701 7 H 3.421279 2.151759 3.801029 4.298799 1.072272 8 H 2.735632 2.150153 2.578089 3.801029 1.073953 6 7 8 6 H 0.000000 7 H 2.450235 0.000000 8 H 3.079277 1.834430 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227712 -0.198611 -0.000028 2 6 0 0.000000 0.450097 0.000006 3 1 0 -1.289045 -1.270811 0.000107 4 1 0 -2.149400 0.349350 0.000005 5 6 0 1.227713 -0.198611 0.000007 6 1 0 0.000000 1.525670 0.000042 7 1 0 2.149400 0.349350 -0.000033 8 1 0 1.289045 -1.270811 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7989630 10.3484741 8.7046502 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0256638217 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9748 S= 0.6067 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 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823040107 A.U. after 10 cycles Convg = 0.6697D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018471 -0.000010705 0.000018983 2 6 -0.000004947 -0.000007224 -0.000010828 3 1 0.000000194 0.000004186 -0.000004342 4 1 0.000003703 -0.000006038 -0.000006888 5 6 -0.000010707 0.000022171 0.000010542 6 1 0.000001031 0.000001475 -0.000002624 7 1 -0.000008788 -0.000001478 -0.000004413 8 1 0.000001043 -0.000002387 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022171 RMS 0.000009077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026070 RMS 0.000008651 Search for a local minimum. Step number 11 out of a maximum of 34 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 6 7 8 9 10 11 DE= -2.60D-06 DEPred=-2.61D-06 R= 9.97D-01 SS= 1.41D+00 RLast= 1.12D-02 DXNew= 2.4000D+00 3.3660D-02 Trust test= 9.97D-01 RLast= 1.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00672 0.00672 0.01585 0.02552 0.03357 Eigenvalues --- 0.14482 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.19662 0.31351 0.31640 0.31880 0.31880 Eigenvalues --- 0.31902 0.40715 0.46748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.93418 0.03935 0.01702 0.00945 Iteration 1 RMS(Cart)= 0.00014652 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62400 -0.00003 -0.00002 -0.00003 -0.00005 2.62395 R2 2.02948 0.00000 -0.00002 0.00003 0.00000 2.02948 R3 2.02630 -0.00001 -0.00003 0.00001 -0.00002 2.02628 R4 2.62400 -0.00003 -0.00002 -0.00003 -0.00005 2.62395 R5 2.03254 0.00000 -0.00003 0.00003 0.00000 2.03254 R6 2.02630 -0.00001 -0.00003 0.00001 -0.00002 2.02628 R7 2.02948 0.00000 -0.00002 0.00003 0.00000 2.02948 A1 2.11403 0.00000 0.00000 0.00000 0.00001 2.11404 A2 2.11911 0.00000 0.00000 0.00002 0.00002 2.11914 A3 2.05004 0.00000 0.00000 -0.00002 -0.00003 2.05001 A4 2.16940 -0.00001 -0.00003 -0.00002 -0.00004 2.16935 A5 2.05689 0.00001 0.00001 0.00001 0.00002 2.05692 A6 2.05689 0.00001 0.00001 0.00001 0.00002 2.05692 A7 2.11911 0.00000 0.00000 0.00002 0.00002 2.11914 A8 2.11403 0.00000 0.00000 0.00000 0.00001 2.11404 A9 2.05004 0.00000 0.00000 -0.00002 -0.00003 2.05001 D1 0.00018 0.00000 0.00001 -0.00047 -0.00047 -0.00029 D2 -3.14141 -0.00001 -0.00003 -0.00046 -0.00049 3.14129 D3 3.14156 0.00000 0.00009 0.00013 0.00022 -3.14141 D4 -0.00003 0.00000 0.00005 0.00015 0.00019 0.00017 D5 3.14152 0.00000 -0.00008 0.00035 0.00027 -3.14140 D6 0.00001 0.00000 -0.00002 -0.00028 -0.00030 -0.00028 D7 -0.00008 0.00000 -0.00004 0.00033 0.00029 0.00021 D8 -3.14159 0.00000 0.00001 -0.00029 -0.00027 3.14132 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-5.791435D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.074 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0723 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3886 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0756 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(5,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1253 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4163 -DE/DX = 0.0 ! ! A3 A(3,1,4) 117.4584 -DE/DX = 0.0 ! ! A4 A(1,2,5) 124.2972 -DE/DX = 0.0 ! ! A5 A(1,2,6) 117.8514 -DE/DX = 0.0 ! ! A6 A(5,2,6) 117.8514 -DE/DX = 0.0 ! ! A7 A(2,5,7) 121.4163 -DE/DX = 0.0 ! ! A8 A(2,5,8) 121.1253 -DE/DX = 0.0 ! ! A9 A(7,5,8) 117.4584 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0101 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0107 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -180.002 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.0015 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) -180.0042 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) 0.0008 -DE/DX = 0.0 ! ! D7 D(6,2,5,7) -0.0048 -DE/DX = 0.0 ! ! D8 D(6,2,5,8) 180.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302601 -0.514712 -0.997518 2 6 0 0.938219 -0.871874 -0.486733 3 1 0 -0.724027 -1.027758 -1.841649 4 1 0 -0.876442 0.281722 -0.566046 5 6 0 1.730634 -1.891327 -0.997510 6 1 0 1.309949 -0.322832 0.360160 7 1 0 2.683257 -2.128303 -0.566095 8 1 0 1.410858 -2.473030 -1.841750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388560 0.000000 3 H 1.073953 2.150153 0.000000 4 H 1.072272 2.151760 1.834430 0.000000 5 C 2.455425 1.388560 2.735632 3.421279 0.000000 6 H 2.116701 1.075574 3.079277 2.450234 2.116701 7 H 3.421279 2.151759 3.801029 4.298799 1.072272 8 H 2.735632 2.150153 2.578089 3.801029 1.073953 6 7 8 6 H 0.000000 7 H 2.450235 0.000000 8 H 3.079277 1.834430 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227712 -0.198611 -0.000028 2 6 0 0.000000 0.450097 0.000006 3 1 0 -1.289045 -1.270811 0.000107 4 1 0 -2.149400 0.349350 0.000005 5 6 0 1.227713 -0.198611 0.000007 6 1 0 0.000000 1.525670 0.000042 7 1 0 2.149400 0.349350 -0.000033 8 1 0 1.289045 -1.270811 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7989630 10.3484741 8.7046502 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17296 -11.17270 -11.16514 -1.07193 -0.94487 Alpha occ. eigenvalues -- -0.75874 -0.65682 -0.60321 -0.54000 -0.50761 Alpha occ. eigenvalues -- -0.46075 -0.33665 Alpha virt. eigenvalues -- 0.23152 0.28172 0.30867 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39117 0.53007 0.58431 0.87936 0.90296 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02664 1.08344 1.12329 Alpha virt. eigenvalues -- 1.12845 1.30905 1.34490 1.38285 1.41029 Alpha virt. eigenvalues -- 1.56117 1.60756 1.73849 1.82610 2.07170 Beta occ. eigenvalues -- -11.18025 -11.15336 -11.15310 -1.05743 -0.86916 Beta occ. eigenvalues -- -0.74873 -0.64757 -0.59270 -0.52854 -0.50413 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13006 0.27091 0.28821 0.31854 0.34897 Beta virt. eigenvalues -- 0.38797 0.39227 0.53163 0.59058 0.88561 Beta virt. eigenvalues -- 0.90775 1.00469 1.03559 1.09278 1.10780 Beta virt. eigenvalues -- 1.11226 1.13331 1.31475 1.35480 1.38390 Beta virt. eigenvalues -- 1.41726 1.56675 1.61111 1.74688 1.86434 Beta virt. eigenvalues -- 2.06955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343579 0.386973 0.392798 0.389376 -0.089402 -0.036110 2 C 0.386973 5.309722 -0.051644 -0.045916 0.386973 0.398685 3 H 0.392798 -0.051644 0.465833 -0.020251 0.001490 0.001809 4 H 0.389376 -0.045916 -0.020251 0.463684 0.002233 -0.001180 5 C -0.089402 0.386973 0.001490 0.002233 5.343579 -0.036110 6 H -0.036110 0.398685 0.001809 -0.001180 -0.036110 0.444031 7 H 0.002233 -0.045916 0.000019 -0.000043 0.389376 -0.001180 8 H 0.001490 -0.051644 0.001594 0.000019 0.392798 0.001809 7 8 1 C 0.002233 0.001490 2 C -0.045916 -0.051644 3 H 0.000019 0.001594 4 H -0.000043 0.000019 5 C 0.389376 0.392798 6 H -0.001180 0.001809 7 H 0.463684 -0.020251 8 H -0.020251 0.465833 Mulliken atomic charges: 1 1 C -0.390937 2 C -0.287235 3 H 0.208352 4 H 0.212079 5 C -0.390937 6 H 0.228246 7 H 0.212079 8 H 0.208352 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029494 2 C -0.058988 5 C 0.029494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159790 -0.008404 -0.018446 -0.018093 -0.030208 -0.004158 2 C -0.008404 -0.881556 0.002703 0.002571 -0.008404 0.015427 3 H -0.018446 0.002703 -0.072381 0.002513 0.000024 -0.000001 4 H -0.018093 0.002571 0.002513 -0.074776 -0.000020 0.000210 5 C -0.030208 -0.008404 0.000024 -0.000020 1.159790 -0.004158 6 H -0.004158 0.015427 -0.000001 0.000210 -0.004158 0.050418 7 H -0.000020 0.002571 -0.000010 0.000005 -0.018093 0.000210 8 H 0.000024 0.002703 -0.000069 -0.000010 -0.018446 -0.000001 7 8 1 C -0.000020 0.000024 2 C 0.002571 0.002703 3 H -0.000010 -0.000069 4 H 0.000005 -0.000010 5 C -0.018093 -0.018446 6 H 0.000210 -0.000001 7 H -0.074776 0.002513 8 H 0.002513 -0.072381 Mulliken atomic spin densities: 1 1 C 1.080486 2 C -0.872388 3 H -0.085665 4 H -0.087600 5 C 1.080486 6 H 0.057946 7 H -0.087600 8 H -0.085665 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0292 Z= 0.0001 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7681 YY= -17.6636 ZZ= -22.3677 XY= 0.0000 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4984 YY= 1.6029 ZZ= -3.1013 XY= 0.0000 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4369 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.9627 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0199 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9650 YYYY= -45.4746 ZZZZ= -23.3134 XXXY= 0.0000 XXXZ= -0.0012 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0004 ZZZY= -0.0001 XXYY= -34.6774 XXZZ= -35.6072 YYZZ= -13.2324 XXYZ= -0.0002 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 6.502566382166D+01 E-N=-5.939289331432D+02 KE= 1.727141920525D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18469 207.62190 74.08465 69.25521 2 C(13) -0.16278 -182.99538 -65.29730 -61.04069 3 H(1) -0.02146 -95.93961 -34.23364 -32.00201 4 H(1) -0.02193 -98.04047 -34.98328 -32.70278 5 C(13) 0.18469 207.62189 74.08465 69.25521 6 H(1) 0.01482 66.25967 23.64310 22.10185 7 H(1) -0.02193 -98.04047 -34.98328 -32.70278 8 H(1) -0.02146 -95.93962 -34.23364 -32.00201 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367588 -0.365515 0.733102 2 Atom 0.260073 0.218576 -0.478649 3 Atom -0.055479 0.067069 -0.011590 4 Atom 0.032167 -0.022619 -0.009548 5 Atom -0.367588 -0.365515 0.733102 6 Atom 0.042092 -0.037917 -0.004175 7 Atom 0.032167 -0.022619 -0.009548 8 Atom -0.055479 0.067069 -0.011591 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014904 0.000004 0.000068 2 Atom 0.000000 0.000010 0.000021 3 Atom 0.003676 -0.000001 -0.000012 4 Atom -0.063095 -0.000002 0.000004 5 Atom 0.014904 0.000030 -0.000012 6 Atom 0.000000 0.000001 -0.000001 7 Atom 0.063095 -0.000002 -0.000003 8 Atom -0.003676 0.000002 0.000003 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.192 -18.267 -17.076 0.7312 0.6821 0.0000 1 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 -0.6821 0.7312 0.0000 Bcc 0.7331 98.375 35.103 32.814 0.0000 0.0001 1.0000 Baa -0.4786 -64.230 -22.919 -21.425 0.0000 0.0000 1.0000 2 C(13) Bbb 0.2186 29.331 10.466 9.784 0.0000 1.0000 0.0000 Bcc 0.2601 34.899 12.453 11.641 1.0000 0.0000 0.0000 Baa -0.0556 -29.660 -10.583 -9.893 0.9996 -0.0300 0.0000 3 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0000 0.0002 1.0000 Bcc 0.0672 35.844 12.790 11.956 0.0300 0.9996 -0.0002 Baa -0.0640 -34.153 -12.187 -11.392 0.5485 0.8361 0.0000 4 H(1) Bbb -0.0095 -5.095 -1.818 -1.699 0.0001 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.092 0.8361 -0.5485 -0.0001 Baa -0.3815 -51.192 -18.267 -17.076 0.7312 -0.6821 0.0000 5 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 0.6821 0.7312 0.0000 Bcc 0.7331 98.375 35.103 32.814 0.0000 0.0000 1.0000 Baa -0.0379 -20.231 -7.219 -6.748 0.0000 1.0000 0.0000 6 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.0000 0.0000 1.0000 Bcc 0.0421 22.458 8.014 7.491 1.0000 0.0000 0.0000 Baa -0.0640 -34.153 -12.187 -11.392 -0.5485 0.8361 0.0000 7 H(1) Bbb -0.0095 -5.095 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.092 0.8361 0.5485 0.0000 Baa -0.0556 -29.660 -10.583 -9.893 0.9996 0.0300 0.0000 8 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.844 12.790 11.956 -0.0300 0.9996 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP62|FOpt|UHF|3-21G|C3H5(2)|HL1910|15-Mar-2013|0||# opt hf/3-21g geom=connectivity||allyl fragment opt||0,2|C,-0.3026005709,- 0.5147117304,-0.9975177231|C,0.9382191056,-0.871874056,-0.4867332586|H ,-0.7240268471,-1.0277583726,-1.8416494658|H,-0.8764423187,0.281721554 1,-0.5660460374|C,1.7306335608,-1.8913274936,-0.9975102547|H,1.3099487 643,-0.3228318098,0.3601603107|H,2.6832569851,-2.1283028813,-0.5660945 95|H,1.410858041,-2.4730302504,-1.8417500962||Version=EM64W-G09RevC.01 |State=2-A|HF=-115.8230401|S2=0.974673|S2-1=0.|S2A=0.758975|RMSD=6.697 e-009|RMSF=9.077e-006|Dipole=0.0039485,0.005832,0.0090573|Quadrupole=0 .4571367,-0.3195926,-0.1375442,-0.9704194,0.9516412,1.4058595|PG=C01 [ X(C3H5)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 05:51:46 2013.