Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3537878.cx1/Gau-3458.inp -scrdir=/tmp/pbs.3537878.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 3459. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 16-Feb-2010 ****************************************** %chk=/work/csy07/Mod3/DA_1.chk ------------------------------------ # opt am1 geom=connectivity pop=full ------------------------------------ 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.45233 0.26849 0. H 4.98549 -0.65922 0. H 4.99099 1.19301 0. C 3.09715 0.27654 0. H 2.55848 -0.64798 0. C 2.32979 1.61174 0. H 1.25979 1.61174 0. C 3.00507 2.78672 0. H 2.50411 3.69591 0.25944 H 4.04275 2.80529 -0.26033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -163.703 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 16.297 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 16.297 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -163.703 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.452325 0.268488 0.000000 2 1 0 4.985489 -0.659217 0.000000 3 1 0 4.990992 1.193009 0.000000 4 6 0 3.097149 0.276540 0.000000 5 1 0 2.558483 -0.647981 0.000000 6 6 0 2.329792 1.611741 0.000000 7 1 0 1.259792 1.611741 0.000000 8 6 0 3.005066 2.786719 0.000000 9 1 0 2.504110 3.695914 0.259436 10 1 0 4.042748 2.805292 -0.260330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 3.463611 4.363264 3.754622 2.271265 2.606327 8 C 2.904487 3.974487 2.546333 2.511867 3.463611 9 H 3.950961 5.019134 3.537855 3.480103 4.351975 10 H 2.582809 3.599911 1.888490 2.712290 3.767746 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 2.441190 1.070000 0.000000 10 H 2.103938 3.039273 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.451233 -0.548811 -0.018740 2 1 0 2.521197 -0.550591 -0.027280 3 1 0 0.916447 -1.475549 -0.026570 4 6 0 0.771081 0.623167 0.001960 5 1 0 1.305867 1.549905 0.009790 6 6 0 -0.768867 0.625729 0.014252 7 1 0 -1.300374 1.554240 0.030593 8 6 0 -1.453157 -0.543980 0.004443 9 1 0 -2.493124 -0.557569 -0.246923 10 1 0 -0.951752 -1.457069 0.248902 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1079389 6.1016070 4.6360084 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0629302969 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.663074723744E-01 A.U. after 12 cycles Convg = 0.3256D-08 -V/T = 1.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31267 -1.12298 -0.87797 -0.71397 -0.62397 Alpha occ. eigenvalues -- -0.54445 -0.51706 -0.46138 -0.44727 -0.42121 Alpha occ. eigenvalues -- -0.34316 Alpha virt. eigenvalues -- 0.01737 0.07406 0.13973 0.15523 0.16430 Alpha virt. eigenvalues -- 0.17320 0.18717 0.19473 0.20386 0.20854 Alpha virt. eigenvalues -- 0.21771 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.31267 -1.12298 -0.87797 -0.71397 -0.62397 1 1 C 1S 0.39597 -0.49439 0.38156 -0.26839 0.04988 2 1PX -0.09092 0.01572 0.07194 -0.09936 0.36523 3 1PY 0.10087 -0.10469 -0.13877 0.28357 0.14196 4 1PZ 0.00251 -0.00111 -0.00103 0.00631 -0.00571 5 2 H 1S 0.11875 -0.19198 0.20376 -0.19375 0.27134 6 3 H 1S 0.14959 -0.14839 0.22788 -0.23128 -0.19643 7 4 C 1S 0.50279 -0.34681 -0.34022 0.34886 -0.00663 8 1PX -0.04561 -0.18459 0.19216 0.15973 0.33518 9 1PY -0.10087 0.11213 -0.21294 0.13737 0.24561 10 1PZ -0.00039 0.00315 -0.00427 0.00178 -0.00874 11 5 H 1S 0.15330 -0.13544 -0.19651 0.28485 0.25060 12 6 C 1S 0.50270 0.34675 -0.34062 -0.34857 -0.00303 13 1PX 0.04534 -0.18483 -0.19269 0.15789 -0.33489 14 1PY -0.10100 -0.11162 -0.21241 -0.13657 0.24550 15 1PZ -0.00085 -0.00067 -0.00157 0.00016 -0.02094 16 7 H 1S 0.15325 0.13530 -0.19679 -0.28358 0.25171 17 8 C 1S 0.39577 0.49468 0.38133 0.26858 0.04930 18 1PX 0.09120 0.01650 -0.07230 -0.10284 -0.35379 19 1PY 0.10064 0.10417 -0.13862 -0.28232 0.14152 20 1PZ 0.00192 -0.00093 0.00086 0.00099 -0.06432 21 9 H 1S 0.11890 0.19157 0.20349 0.19580 0.26578 22 10 H 1S 0.14854 0.15009 0.22718 0.23053 -0.19368 6 7 8 9 10 O O O O O Eigenvalues -- -0.54445 -0.51706 -0.46138 -0.44727 -0.42121 1 1 C 1S -0.01248 -0.03477 0.01425 0.00780 0.00436 2 1PX -0.10468 0.46072 0.03536 0.33747 0.05743 3 1PY 0.42674 -0.02117 0.36293 0.16763 -0.05280 4 1PZ 0.00022 0.01666 0.09455 -0.09944 0.43445 5 2 H 1S -0.09548 0.35000 0.03308 0.32064 0.05864 6 3 H 1S -0.27805 -0.15390 -0.25518 -0.29669 -0.01039 7 4 C 1S 0.00720 -0.04746 -0.06054 0.01908 0.03644 8 1PX 0.22913 0.04253 0.11708 -0.39625 -0.15328 9 1PY -0.37552 0.28314 -0.29506 -0.18230 -0.00456 10 1PZ -0.01662 0.03618 0.12107 -0.13073 0.54289 11 5 H 1S -0.16511 0.18441 -0.22494 -0.31302 -0.04569 12 6 C 1S 0.00608 0.04700 0.04120 0.06540 0.00215 13 1PX -0.23112 0.01780 -0.09636 0.41172 0.13820 14 1PY -0.37055 -0.29275 0.33397 -0.00109 -0.08433 15 1PZ -0.02289 0.06662 0.18936 -0.17425 0.47554 16 7 H 1S -0.16264 -0.18193 0.33493 -0.13598 -0.13839 17 8 C 1S -0.01260 0.03362 -0.01634 0.00266 0.00181 18 1PX 0.09756 0.46414 0.13893 -0.17872 -0.22709 19 1PY 0.42691 0.03794 -0.35614 -0.10326 0.13486 20 1PZ -0.03849 0.12972 0.23835 -0.19354 0.30070 21 9 H 1S -0.08476 -0.36745 -0.17093 0.20896 0.15520 22 10 H 1S -0.28446 0.15644 0.34496 -0.07187 -0.15548 11 12 13 14 15 O V V V V Eigenvalues -- -0.34316 0.01737 0.07406 0.13973 0.15523 1 1 C 1S -0.00294 0.00072 -0.00235 0.14184 0.10101 2 1PX 0.00115 0.00346 -0.00644 0.16234 -0.16571 3 1PY 0.01026 -0.01327 0.00016 0.13125 -0.24603 4 1PZ 0.54128 0.54561 -0.44850 -0.00982 -0.00520 5 2 H 1S -0.00841 0.00544 0.00869 -0.31201 0.06950 6 3 H 1S -0.00123 -0.00375 -0.00376 0.08062 -0.35251 7 4 C 1S -0.02185 0.02054 0.02433 -0.36305 -0.17922 8 1PX 0.05646 -0.03831 -0.02967 0.43746 -0.10622 9 1PY -0.00411 0.00622 -0.00652 0.01863 -0.26732 10 1PZ 0.41350 -0.42111 0.56832 0.01151 0.00825 11 5 H 1S 0.01333 -0.01048 -0.01062 0.10435 0.43434 12 6 C 1S 0.00445 -0.00490 -0.00888 0.37711 -0.13164 13 1PX -0.02750 -0.00867 -0.02390 0.43069 0.12504 14 1PY 0.02422 0.00651 0.01145 -0.00015 -0.25621 15 1PZ -0.44862 -0.44792 -0.54270 -0.04484 -0.03947 16 7 H 1S 0.05063 -0.03382 -0.02941 -0.14037 0.39178 17 8 C 1S -0.00276 0.00144 0.00325 -0.14612 0.07810 18 1PX 0.15296 -0.12775 -0.11071 0.12656 0.14556 19 1PY -0.08663 0.07434 0.06409 -0.10370 -0.24484 20 1PZ -0.54047 0.54500 0.39648 0.09941 0.10061 21 9 H 1S -0.04257 -0.03144 -0.04834 0.29627 0.08590 22 10 H 1S 0.04442 0.03033 0.04506 -0.05110 -0.33275 16 17 18 19 20 V V V V V Eigenvalues -- 0.16430 0.17320 0.18717 0.19473 0.20386 1 1 C 1S -0.17579 -0.39249 -0.25886 0.14410 0.11687 2 1PX 0.21908 -0.16123 -0.22107 -0.43649 -0.00760 3 1PY 0.05921 0.07840 0.26388 0.07859 0.42247 4 1PZ -0.00377 0.00061 0.00647 0.00153 0.00518 5 2 H 1S -0.05834 0.44555 0.36886 0.24529 -0.06354 6 3 H 1S 0.31722 0.26748 0.32480 -0.20134 0.18339 7 4 C 1S 0.23952 0.02002 -0.19571 -0.07830 -0.31230 8 1PX 0.19336 0.05323 0.08605 -0.02487 -0.26809 9 1PY 0.14417 -0.17175 -0.07279 0.35791 0.07053 10 1PZ 0.00918 0.00008 -0.00180 0.01160 0.00059 11 5 H 1S -0.40272 0.09455 0.15837 -0.18410 0.25434 12 6 C 1S -0.25099 0.01063 0.19635 -0.07934 -0.31391 13 1PX 0.20542 -0.04111 0.08515 0.01540 0.30303 14 1PY -0.15691 -0.17846 0.07641 0.36200 0.07518 15 1PZ -0.03351 -0.01554 0.00196 -0.01973 0.01203 16 7 H 1S 0.42696 0.11292 -0.16241 -0.18999 0.26368 17 8 C 1S 0.19971 -0.38708 0.25675 0.14119 0.12539 18 1PX 0.20759 0.16774 -0.21776 0.44196 -0.00278 19 1PY -0.07390 0.07907 -0.26079 0.07508 0.44752 20 1PZ 0.09111 0.04443 -0.00926 0.08835 -0.04620 21 9 H 1S 0.04104 0.45266 -0.36422 0.25854 -0.08066 22 10 H 1S -0.35225 0.25364 -0.32355 -0.20818 0.20174 21 22 V V Eigenvalues -- 0.20854 0.21771 1 1 C 1S -0.14348 0.19932 2 1PX -0.16389 -0.32745 3 1PY -0.39076 0.13858 4 1PZ -0.00345 0.00465 5 2 H 1S 0.20386 0.10633 6 3 H 1S -0.22633 -0.15327 7 4 C 1S 0.05475 -0.11670 8 1PX 0.45644 0.06236 9 1PY -0.13713 0.48151 10 1PZ -0.01010 0.00307 11 5 H 1S -0.10426 -0.24098 12 6 C 1S -0.03287 0.11855 13 1PX 0.43463 0.05749 14 1PY 0.14066 -0.47588 15 1PZ 0.01814 0.00475 16 7 H 1S 0.07911 0.23509 17 8 C 1S 0.13857 -0.19788 18 1PX -0.14250 -0.31499 19 1PY 0.35589 -0.14341 20 1PZ -0.06670 -0.04215 21 9 H 1S -0.19140 -0.10048 22 10 H 1S 0.20578 0.14720 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24595 2 1PX 0.03447 0.99722 3 1PY -0.05730 0.02967 0.97245 4 1PZ -0.00106 -0.00004 0.00298 1.00184 5 2 H 1S 0.55498 0.80636 0.00359 -0.00898 0.88534 6 3 H 1S 0.54930 -0.39970 -0.70335 -0.00492 -0.09458 7 4 C 1S 0.29568 -0.25795 0.43075 -0.00034 -0.04658 8 1PX 0.22754 -0.04219 0.32511 0.02837 -0.02092 9 1PY -0.42407 0.33841 -0.44447 -0.02007 0.05928 10 1PZ -0.00689 0.01327 -0.02153 0.96957 0.00092 11 5 H 1S -0.04301 0.03813 -0.06532 0.00273 -0.02664 12 6 C 1S -0.01912 0.02689 -0.02030 0.00113 0.05744 13 1PX -0.03697 0.03389 -0.04930 -0.00245 0.09121 14 1PY 0.00432 0.01185 0.00178 0.00205 -0.00460 15 1PZ 0.00201 0.00014 -0.00820 0.00045 0.00310 16 7 H 1S 0.03736 -0.02916 0.04991 0.01323 -0.02769 17 8 C 1S -0.02638 0.01555 0.01336 -0.00100 0.00896 18 1PX -0.01577 0.00625 0.00790 0.04889 0.00536 19 1PY 0.01320 -0.00950 -0.02936 -0.02658 -0.01387 20 1PZ -0.00233 -0.00032 0.00959 -0.23518 0.00004 21 9 H 1S 0.00910 -0.00525 -0.01416 0.00180 0.00655 22 10 H 1S 0.00285 -0.01506 0.00547 0.00267 -0.00262 6 7 8 9 10 6 3 H 1S 0.88530 7 4 C 1S -0.03100 1.23742 8 1PX -0.03893 0.01473 0.92530 9 1PY 0.06000 0.05460 0.02281 0.97760 10 1PZ 0.00120 -0.00014 -0.00037 -0.00035 0.99829 11 5 H 1S 0.10280 0.56873 0.37041 0.69935 0.00497 12 6 C 1S -0.02306 0.24671 -0.45371 -0.00200 0.00561 13 1PX -0.03576 0.45314 -0.68274 -0.00028 0.01215 14 1PY 0.00090 -0.00338 0.00267 0.08528 -0.00284 15 1PZ -0.00242 0.01909 -0.03310 -0.00350 0.24268 16 7 H 1S 0.00724 -0.05014 0.08292 0.00088 -0.00248 17 8 C 1S 0.00517 -0.01892 0.03696 0.00387 -0.00249 18 1PX 0.01836 -0.02713 0.03303 -0.01240 -0.00289 19 1PY 0.00237 -0.02024 0.04994 0.00221 0.00239 20 1PZ -0.00419 -0.00005 0.00708 0.00169 -0.00038 21 9 H 1S -0.00316 0.05681 -0.09075 -0.00414 0.00893 22 10 H 1S 0.05264 -0.02264 0.03553 0.00104 -0.00589 11 12 13 14 15 11 5 H 1S 0.87302 12 6 C 1S -0.05024 1.23745 13 1PX -0.08308 -0.01424 0.92563 14 1PY 0.00115 0.05467 -0.02263 0.97788 15 1PZ -0.00926 -0.00338 0.00394 -0.00645 0.99804 16 7 H 1S -0.01267 0.56873 -0.36727 0.70033 -0.03006 17 8 C 1S 0.03720 0.29565 -0.22913 -0.42322 -0.00237 18 1PX 0.02919 0.25950 -0.03918 -0.34216 -0.16611 19 1PY 0.05047 0.42953 -0.33023 -0.44129 0.08672 20 1PZ 0.00143 0.00294 -0.02648 0.00291 0.95037 21 9 H 1S -0.02743 -0.04638 0.02170 0.05888 -0.00899 22 10 H 1S 0.00669 -0.03087 0.03893 0.06009 0.00884 16 17 18 19 20 16 7 H 1S 0.87245 17 8 C 1S -0.04301 1.24578 18 1PX -0.03950 -0.03517 1.00142 19 1PY -0.06429 -0.05685 -0.03152 0.97362 20 1PZ 0.00672 0.00039 -0.00810 0.00311 0.99849 21 9 H 1S -0.02639 0.55513 -0.79308 -0.00032 -0.14517 22 10 H 1S 0.10224 0.54929 0.38428 -0.69831 0.13927 21 22 21 9 H 1S 0.88441 22 10 H 1S -0.09415 0.88512 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24595 2 1PX 0.00000 0.99722 3 1PY 0.00000 0.00000 0.97245 4 1PZ 0.00000 0.00000 0.00000 1.00184 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.88534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.88530 7 4 C 1S 0.00000 1.23742 8 1PX 0.00000 0.00000 0.92530 9 1PY 0.00000 0.00000 0.00000 0.97760 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99829 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87302 12 6 C 1S 0.00000 1.23745 13 1PX 0.00000 0.00000 0.92563 14 1PY 0.00000 0.00000 0.00000 0.97788 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99804 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87245 17 8 C 1S 0.00000 1.24578 18 1PX 0.00000 0.00000 1.00142 19 1PY 0.00000 0.00000 0.00000 0.97362 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99849 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.88441 22 10 H 1S 0.00000 0.88512 Gross orbital populations: 1 1 1 C 1S 1.24595 2 1PX 0.99722 3 1PY 0.97245 4 1PZ 1.00184 5 2 H 1S 0.88534 6 3 H 1S 0.88530 7 4 C 1S 1.23742 8 1PX 0.92530 9 1PY 0.97760 10 1PZ 0.99829 11 5 H 1S 0.87302 12 6 C 1S 1.23745 13 1PX 0.92563 14 1PY 0.97788 15 1PZ 0.99804 16 7 H 1S 0.87245 17 8 C 1S 1.24578 18 1PX 1.00142 19 1PY 0.97362 20 1PZ 0.99849 21 9 H 1S 0.88441 22 10 H 1S 0.88512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217454 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.885338 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138614 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873021 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138993 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.872450 0.000000 0.000000 0.000000 8 C 0.000000 4.219303 0.000000 0.000000 9 H 0.000000 0.000000 0.884406 0.000000 10 H 0.000000 0.000000 0.000000 0.885121 Mulliken atomic charges: 1 1 C -0.217454 2 H 0.114662 3 H 0.114700 4 C -0.138614 5 H 0.126979 6 C -0.138993 7 H 0.127550 8 C -0.219303 9 H 0.115594 10 H 0.114879 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011909 2 H 0.000000 3 H 0.000000 4 C -0.011636 5 H 0.000000 6 C -0.011443 7 H 0.000000 8 C 0.011170 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0018 Z= 0.0169 Tot= 0.0170 N-N= 7.006293029694D+01 E-N=-9.108278976264D+01 KE=-3.413829518433D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.312667 -2.312906 2 O -1.122978 -2.083587 3 O -0.877971 -1.746407 4 O -0.713969 -1.493954 5 O -0.623974 -1.367622 6 O -0.544450 -1.402929 7 O -0.517057 -1.234695 8 O -0.461377 -1.187945 9 O -0.447266 -1.202876 10 O -0.421207 -1.510292 11 O -0.343164 -1.525936 12 V 0.017369 -1.440580 13 V 0.074062 -1.399930 14 V 0.139727 -1.167768 15 V 0.155229 -0.739928 16 V 0.164303 -0.767643 17 V 0.173202 -0.788167 18 V 0.187166 -0.796224 19 V 0.194726 -1.031488 20 V 0.203862 -1.109780 21 V 0.208538 -1.114132 22 V 0.217708 -1.129654 Total kinetic energy from orbitals=-3.413829518433D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050983789 -0.000613613 0.000311753 2 1 0.013209636 -0.014340468 0.000418271 3 1 0.017484983 0.011412707 0.000313858 4 6 0.005820871 0.068957649 -0.006770496 5 1 -0.016561696 -0.011257540 0.000259296 6 6 0.061914927 -0.031102308 0.000793866 7 1 -0.018129390 -0.008590266 0.006251911 8 6 -0.025619264 -0.042351193 -0.000986358 9 1 -0.006918614 0.019353522 -0.002569366 10 1 0.019782336 0.008531511 0.001977264 ------------------------------------------------------------------- Cartesian Forces: Max 0.068957649 RMS 0.023974420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062418124 RMS 0.016129064 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.539301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.88990563D-02 EMin= 2.36824222D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.09323689 RMS(Int)= 0.00386622 Iteration 2 RMS(Cart)= 0.00526229 RMS(Int)= 0.00010044 Iteration 3 RMS(Cart)= 0.00001733 RMS(Int)= 0.00009966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01902 0.00000 0.03926 0.03926 2.06127 R2 2.02201 0.01866 0.00000 0.03854 0.03854 2.06054 R3 2.56096 -0.02027 0.00000 -0.02955 -0.02955 2.53141 R4 2.02201 0.01806 0.00000 0.03730 0.03730 2.05931 R5 2.91018 -0.06242 0.00000 -0.16463 -0.16463 2.74555 R6 2.02201 0.01813 0.00000 0.03743 0.03743 2.05944 R7 2.56096 -0.01890 0.00000 -0.02755 -0.02755 2.53340 R8 2.02201 0.01906 0.00000 0.03936 0.03936 2.06137 R9 2.02201 0.01885 0.00000 0.03893 0.03893 2.06093 A1 2.09241 -0.00921 0.00000 -0.04041 -0.04042 2.05200 A2 2.09836 -0.00050 0.00000 -0.00221 -0.00222 2.09613 A3 2.09241 0.00972 0.00000 0.04262 0.04260 2.13502 A4 2.09241 -0.00071 0.00000 0.00688 0.00684 2.09925 A5 2.09836 0.01889 0.00000 0.06288 0.06284 2.16119 A6 2.09241 -0.01818 0.00000 -0.06976 -0.06979 2.02262 A7 2.09241 -0.01807 0.00000 -0.06932 -0.06933 2.02309 A8 2.09836 0.01877 0.00000 0.06246 0.06244 2.16080 A9 2.09241 -0.00070 0.00000 0.00686 0.00684 2.09926 A10 2.09836 -0.00028 0.00000 -0.00123 -0.00127 2.09708 A11 2.09241 0.00931 0.00000 0.04081 0.04077 2.13319 A12 2.09241 -0.00903 0.00000 -0.03958 -0.03962 2.05279 D1 0.00000 0.00007 0.00000 0.00289 0.00306 0.00306 D2 3.14159 -0.00080 0.00000 -0.01376 -0.01392 3.12767 D3 3.14159 0.00071 0.00000 0.01241 0.01258 -3.12901 D4 0.00000 -0.00016 0.00000 -0.00423 -0.00440 -0.00440 D5 3.14159 0.00077 0.00000 0.01917 0.01910 -3.12249 D6 0.00000 0.00131 0.00000 0.02934 0.02906 0.02906 D7 0.00000 -0.00010 0.00000 0.00253 0.00281 0.00281 D8 3.14159 0.00043 0.00000 0.01270 0.01276 -3.12883 D9 -2.85716 -0.00626 0.00000 -0.09413 -0.09423 -2.95139 D10 0.28444 -0.00510 0.00000 -0.07701 -0.07711 0.20733 D11 0.28444 -0.00572 0.00000 -0.08396 -0.08386 0.20058 D12 -2.85716 -0.00457 0.00000 -0.06683 -0.06673 -2.92389 Item Value Threshold Converged? Maximum Force 0.062418 0.000450 NO RMS Force 0.016129 0.000300 NO Maximum Displacement 0.217098 0.001800 NO RMS Displacement 0.095873 0.001200 NO Predicted change in Energy=-1.532469D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.451846 0.245336 -0.008749 2 1 0 4.933152 -0.733507 -0.011523 3 1 0 5.096518 1.124697 0.000106 4 6 0 3.115413 0.336811 -0.005598 5 1 0 2.502988 -0.564553 -0.002912 6 6 0 2.390950 1.596014 0.015008 7 1 0 1.303969 1.519856 0.033945 8 6 0 2.984180 2.798150 0.000651 9 1 0 2.401144 3.699266 0.195493 10 1 0 4.045786 2.920176 -0.217314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090778 0.000000 3 H 1.090393 1.865407 0.000000 4 C 1.339563 2.109452 2.132035 0.000000 5 H 2.110451 2.436045 3.095154 1.089739 0.000000 6 C 2.464181 3.448211 2.746354 1.452881 2.163544 7 H 3.396373 4.272081 3.813230 2.163906 2.404946 8 C 2.944654 4.033762 2.694887 2.464843 3.396959 9 H 4.022030 5.109148 3.732509 3.443359 4.269648 10 H 2.713513 3.765523 2.091663 2.753941 3.817006 6 7 8 9 10 6 C 0.000000 7 H 1.089810 0.000000 8 C 1.340619 2.111458 0.000000 9 H 2.111007 2.445346 1.090828 0.000000 10 H 2.132103 3.088946 1.090599 1.866076 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.471481 -0.524651 -0.016699 2 1 0 2.560021 -0.455167 -0.023673 3 1 0 1.029206 -1.521021 -0.041100 4 6 0 0.727394 0.588920 0.010203 5 1 0 1.204677 1.568503 0.022364 6 6 0 -0.725474 0.591200 0.004517 7 1 0 -1.200236 1.572146 0.010200 8 6 0 -1.473098 -0.521598 0.004116 9 1 0 -2.546776 -0.460321 -0.178546 10 1 0 -1.048709 -1.507364 0.197931 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2104837 6.0889269 4.6860445 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2356948978 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.515902648313E-01 A.U. after 11 cycles Convg = 0.9080D-08 -V/T = 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011378021 -0.002760858 0.000606420 2 1 0.005487435 -0.002724930 -0.000048974 3 1 0.005086583 0.001400635 -0.000259817 4 6 0.007061589 0.010687534 -0.003582991 5 1 -0.006062466 -0.007152019 -0.000291633 6 6 0.013158528 0.001510652 -0.000965800 7 1 -0.009062823 -0.001613898 0.005158279 8 6 -0.008523428 -0.009018278 -0.001209520 9 1 -0.000419366 0.006327560 -0.003863396 10 1 0.004651969 0.003343603 0.004457430 ------------------------------------------------------------------- Cartesian Forces: Max 0.013158528 RMS 0.005827486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009322054 RMS 0.004071531 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.47D-02 DEPred=-1.53D-02 R= 9.60D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.60D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01509 0.01514 0.02579 0.02681 Eigenvalues --- 0.02682 0.02695 0.15333 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16414 0.20797 0.22000 Eigenvalues --- 0.34885 0.34991 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39055 0.53925 0.553221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.17982669D-03 EMin= 2.37356981D-03 Quartic linear search produced a step of 0.21131. Iteration 1 RMS(Cart)= 0.07759704 RMS(Int)= 0.00352990 Iteration 2 RMS(Cart)= 0.00379178 RMS(Int)= 0.00004162 Iteration 3 RMS(Cart)= 0.00001441 RMS(Int)= 0.00003983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06127 0.00487 0.00830 0.00810 0.01640 2.07767 R2 2.06054 0.00413 0.00814 0.00589 0.01404 2.07458 R3 2.53141 -0.00052 -0.00624 0.00416 -0.00209 2.52932 R4 2.05931 0.00932 0.00788 0.02277 0.03066 2.08996 R5 2.74555 0.00062 -0.03479 0.03591 0.00112 2.74667 R6 2.05944 0.00924 0.00791 0.02249 0.03040 2.08984 R7 2.53340 -0.00131 -0.00582 0.00206 -0.00376 2.52964 R8 2.06137 0.00476 0.00832 0.00775 0.01606 2.07743 R9 2.06093 0.00401 0.00823 0.00542 0.01365 2.07458 A1 2.05200 -0.00481 -0.00854 -0.02581 -0.03439 2.01761 A2 2.09613 0.00287 -0.00047 0.02172 0.02122 2.11735 A3 2.13502 0.00194 0.00900 0.00423 0.01319 2.14821 A4 2.09925 -0.00249 0.00145 -0.01369 -0.01227 2.08698 A5 2.16119 0.00703 0.01328 0.02441 0.03766 2.19885 A6 2.02262 -0.00454 -0.01475 -0.01050 -0.02528 1.99735 A7 2.02309 -0.00456 -0.01465 -0.01072 -0.02541 1.99768 A8 2.16080 0.00708 0.01319 0.02477 0.03793 2.19873 A9 2.09926 -0.00253 0.00145 -0.01390 -0.01249 2.08676 A10 2.09708 0.00266 -0.00027 0.02006 0.01968 2.11676 A11 2.13319 0.00217 0.00862 0.00641 0.01492 2.14810 A12 2.05279 -0.00482 -0.00837 -0.02603 -0.03451 2.01828 D1 0.00306 0.00004 0.00065 -0.00281 -0.00215 0.00091 D2 3.12767 0.00005 -0.00294 0.01324 0.01029 3.13796 D3 -3.12901 -0.00026 0.00266 -0.02063 -0.01796 3.13621 D4 -0.00440 -0.00025 -0.00093 -0.00458 -0.00552 -0.00992 D5 -3.12249 0.00026 0.00404 0.00307 0.00709 -3.11540 D6 0.02906 0.00013 0.00614 -0.01406 -0.00794 0.02112 D7 0.00281 0.00028 0.00059 0.01844 0.01905 0.02185 D8 -3.12883 0.00015 0.00270 0.00130 0.00402 -3.12481 D9 -2.95139 -0.00382 -0.01991 -0.09263 -0.11255 -3.06394 D10 0.20733 -0.00434 -0.01629 -0.12393 -0.14023 0.06710 D11 0.20058 -0.00395 -0.01772 -0.11051 -0.12823 0.07235 D12 -2.92389 -0.00446 -0.01410 -0.14181 -0.15591 -3.07980 Item Value Threshold Converged? Maximum Force 0.009322 0.000450 NO RMS Force 0.004072 0.000300 NO Maximum Displacement 0.223901 0.001800 NO RMS Displacement 0.078001 0.001200 NO Predicted change in Energy=-2.533207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.464675 0.205731 -0.021681 2 1 0 4.933370 -0.788748 -0.033623 3 1 0 5.157781 1.056987 -0.035059 4 6 0 3.133918 0.347374 0.000601 5 1 0 2.489364 -0.551317 0.008073 6 6 0 2.409411 1.607222 0.022136 7 1 0 1.309360 1.502126 0.065157 8 6 0 2.955783 2.829076 0.000280 9 1 0 2.336747 3.732898 0.092054 10 1 0 4.035537 3.000896 -0.098831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099457 0.000000 3 H 1.097822 1.859328 0.000000 4 C 1.338459 2.128373 2.144957 0.000000 5 H 2.115623 2.455865 3.115919 1.105962 0.000000 6 C 2.488013 3.480538 2.803492 1.453475 2.160065 7 H 3.412359 4.288509 3.875376 2.160239 2.369028 8 C 3.026413 4.123184 2.826720 2.488087 3.412428 9 H 4.120913 5.215700 3.890359 3.479313 4.287755 10 H 2.828968 3.895093 2.245502 2.804279 3.875602 6 7 8 9 10 6 C 0.000000 7 H 1.105897 0.000000 8 C 1.338629 2.115588 0.000000 9 H 2.128067 2.456134 1.099328 0.000000 10 H 2.145051 3.115324 1.097822 1.859611 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.513073 -0.510310 -0.008948 2 1 0 2.608895 -0.420995 -0.007525 3 1 0 1.120713 -1.535588 -0.017346 4 6 0 0.726812 0.572763 0.005820 5 1 0 1.184558 1.579466 0.018884 6 6 0 -0.726656 0.573071 0.001291 7 1 0 -1.184288 1.579770 -0.010499 8 6 0 -1.513311 -0.510023 0.004501 9 1 0 -2.606404 -0.421822 -0.072252 10 1 0 -1.122980 -1.533838 0.072750 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8303755 5.8281845 4.5550640 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9024999738 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.491063259417E-01 A.U. after 12 cycles Convg = 0.1737D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005418667 0.000387132 -0.000438622 2 1 0.000273219 0.001568528 0.000195277 3 1 -0.000114093 -0.000677303 0.000233752 4 6 0.002193414 0.002976683 -0.001608792 5 1 0.000151144 0.000637140 0.000095729 6 6 0.003872536 0.000595088 0.000259928 7 1 0.000646728 -0.000222225 0.001326093 8 6 -0.002351596 -0.005107752 0.000710526 9 1 0.001281315 -0.000383983 -0.002157928 10 1 -0.000534002 0.000226692 0.001384037 ------------------------------------------------------------------- Cartesian Forces: Max 0.005418667 RMS 0.001897084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005670916 RMS 0.001896031 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.48D-03 DEPred=-2.53D-03 R= 9.81D-01 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.4853D-01 8.7405D-01 Trust test= 9.81D-01 RLast= 2.91D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01514 0.01523 0.02174 0.02681 Eigenvalues --- 0.02682 0.02719 0.14747 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16521 0.22000 0.23583 Eigenvalues --- 0.33713 0.36978 0.37230 0.37230 0.37230 Eigenvalues --- 0.37543 0.39075 0.53931 0.562741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.08751946D-04 EMin= 2.37622582D-03 Quartic linear search produced a step of 0.15901. Iteration 1 RMS(Cart)= 0.03706461 RMS(Int)= 0.00124548 Iteration 2 RMS(Cart)= 0.00129472 RMS(Int)= 0.00002532 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00002529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07767 -0.00130 0.00261 -0.00440 -0.00179 2.07588 R2 2.07458 -0.00060 0.00223 -0.00220 0.00004 2.07462 R3 2.52932 -0.00536 -0.00033 -0.01144 -0.01177 2.51755 R4 2.08996 -0.00061 0.00487 -0.00197 0.00291 2.09287 R5 2.74667 -0.00567 0.00018 -0.02089 -0.02071 2.72596 R6 2.08984 -0.00057 0.00483 -0.00186 0.00297 2.09281 R7 2.52964 -0.00546 -0.00060 -0.01169 -0.01229 2.51735 R8 2.07743 -0.00122 0.00255 -0.00413 -0.00158 2.07585 R9 2.07458 -0.00061 0.00217 -0.00225 -0.00008 2.07450 A1 2.01761 -0.00086 -0.00547 -0.00586 -0.01135 2.00626 A2 2.11735 0.00103 0.00337 0.00794 0.01129 2.12864 A3 2.14821 -0.00017 0.00210 -0.00200 0.00007 2.14828 A4 2.08698 0.00118 -0.00195 0.00633 0.00438 2.09136 A5 2.19885 -0.00183 0.00599 -0.01042 -0.00443 2.19442 A6 1.99735 0.00065 -0.00402 0.00408 0.00005 1.99740 A7 1.99768 0.00060 -0.00404 0.00374 -0.00033 1.99735 A8 2.19873 -0.00178 0.00603 -0.01010 -0.00410 2.19463 A9 2.08676 0.00118 -0.00199 0.00643 0.00442 2.09118 A10 2.11676 0.00111 0.00313 0.00852 0.01158 2.12834 A11 2.14810 -0.00018 0.00237 -0.00200 0.00030 2.14840 A12 2.01828 -0.00093 -0.00549 -0.00631 -0.01187 2.00641 D1 0.00091 -0.00013 -0.00034 -0.00534 -0.00568 -0.00478 D2 3.13796 -0.00022 0.00164 -0.00825 -0.00662 3.13134 D3 3.13621 0.00024 -0.00286 0.00957 0.00671 -3.14026 D4 -0.00992 0.00016 -0.00088 0.00666 0.00578 -0.00414 D5 -3.11540 -0.00008 0.00113 -0.01948 -0.01835 -3.13375 D6 0.02112 0.00016 -0.00126 -0.00361 -0.00488 0.01625 D7 0.02185 -0.00015 0.00303 -0.02226 -0.01923 0.00263 D8 -3.12481 0.00009 0.00064 -0.00639 -0.00576 -3.13056 D9 -3.06394 -0.00190 -0.01790 -0.07605 -0.09395 3.12530 D10 0.06710 -0.00127 -0.02230 -0.05098 -0.07329 -0.00619 D11 0.07235 -0.00165 -0.02039 -0.05944 -0.07983 -0.00748 D12 -3.07980 -0.00102 -0.02479 -0.03438 -0.05917 -3.13896 Item Value Threshold Converged? Maximum Force 0.005671 0.000450 NO RMS Force 0.001896 0.000300 NO Maximum Displacement 0.131054 0.001800 NO RMS Displacement 0.037171 0.001200 NO Predicted change in Energy=-3.970732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.454405 0.215825 -0.036117 2 1 0 4.938034 -0.770410 -0.048882 3 1 0 5.143902 1.069974 -0.052748 4 6 0 3.129660 0.351190 0.003452 5 1 0 2.484254 -0.548664 0.019873 6 6 0 2.411218 1.601671 0.034811 7 1 0 1.309467 1.496260 0.073800 8 6 0 2.960072 2.815251 0.011520 9 1 0 2.350606 3.729094 0.022876 10 1 0 4.044329 2.982055 -0.029481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098508 0.000000 3 H 1.097840 1.851866 0.000000 4 C 1.332230 2.128601 2.139387 0.000000 5 H 2.114018 2.464738 3.114320 1.107500 0.000000 6 C 2.469861 3.466781 2.785306 1.442514 2.151627 7 H 3.397386 4.280110 3.860133 2.151566 2.358971 8 C 2.998718 4.095478 2.796289 2.469903 3.397410 9 H 4.095425 5.190903 3.857349 3.466633 4.279847 10 H 2.796469 3.857471 2.205824 2.785526 3.860343 6 7 8 9 10 6 C 0.000000 7 H 1.107469 0.000000 8 C 1.332125 2.113791 0.000000 9 H 2.128320 2.464166 1.098494 0.000000 10 H 2.139309 3.114117 1.097778 1.851892 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.499373 -0.508405 -0.000507 2 1 0 2.595492 -0.436053 -0.003397 3 1 0 1.102819 -1.532102 -0.006891 4 6 0 0.721247 0.572956 0.003599 5 1 0 1.179396 1.581236 0.008752 6 6 0 -0.721244 0.572825 -0.004431 7 1 0 -1.179523 1.581022 -0.007026 8 6 0 -1.499345 -0.508421 0.000370 9 1 0 -2.595397 -0.435700 0.008841 10 1 0 -1.102970 -1.532129 0.005534 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8629319 5.9265908 4.6155209 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0776269827 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.488882985498E-01 A.U. after 11 cycles Convg = 0.5563D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004750284 -0.001174615 0.000216523 2 1 -0.000120316 0.000436374 -0.000326365 3 1 0.000182950 -0.000134034 -0.000063262 4 6 -0.001841307 -0.006297091 0.000812452 5 1 0.000816424 0.000639663 -0.000112002 6 6 -0.006465441 0.001402441 -0.000601340 7 1 0.000936115 0.000372361 0.000120057 8 6 0.001374191 0.004793057 -0.000669510 9 1 0.000347379 -0.000277493 0.000494207 10 1 0.000019722 0.000239339 0.000129240 ------------------------------------------------------------------- Cartesian Forces: Max 0.006465441 RMS 0.002161302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007535609 RMS 0.001833514 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.18D-04 DEPred=-3.97D-04 R= 5.49D-01 SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.4270D+00 4.8686D-01 Trust test= 5.49D-01 RLast= 1.62D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.01505 0.01525 0.01943 0.02682 Eigenvalues --- 0.02689 0.02760 0.14579 0.16000 0.16000 Eigenvalues --- 0.16001 0.16052 0.16554 0.22000 0.23542 Eigenvalues --- 0.36765 0.37230 0.37230 0.37230 0.37409 Eigenvalues --- 0.37512 0.40774 0.53944 0.710051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.75521132D-05 EMin= 2.38628392D-03 Quartic linear search produced a step of -0.31009. Iteration 1 RMS(Cart)= 0.00868431 RMS(Int)= 0.00003186 Iteration 2 RMS(Cart)= 0.00004486 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07588 -0.00044 0.00056 -0.00175 -0.00120 2.07468 R2 2.07462 0.00001 -0.00001 -0.00008 -0.00009 2.07453 R3 2.51755 0.00488 0.00365 0.00169 0.00534 2.52289 R4 2.09287 -0.00100 -0.00090 -0.00212 -0.00302 2.08985 R5 2.72596 0.00754 0.00642 0.00733 0.01375 2.73971 R6 2.09281 -0.00096 -0.00092 -0.00201 -0.00293 2.08988 R7 2.51735 0.00505 0.00381 0.00188 0.00569 2.52304 R8 2.07585 -0.00042 0.00049 -0.00161 -0.00112 2.07474 R9 2.07450 0.00005 0.00003 -0.00001 0.00002 2.07452 A1 2.00626 -0.00022 0.00352 -0.00389 -0.00037 2.00589 A2 2.12864 -0.00003 -0.00350 0.00248 -0.00102 2.12762 A3 2.14828 0.00025 -0.00002 0.00142 0.00140 2.14968 A4 2.09136 -0.00062 -0.00136 0.00036 -0.00100 2.09036 A5 2.19442 0.00062 0.00138 -0.00061 0.00076 2.19517 A6 1.99740 0.00000 -0.00002 0.00028 0.00025 1.99765 A7 1.99735 0.00000 0.00010 0.00016 0.00025 1.99760 A8 2.19463 0.00059 0.00127 -0.00060 0.00066 2.19529 A9 2.09118 -0.00059 -0.00137 0.00049 -0.00089 2.09030 A10 2.12834 0.00001 -0.00359 0.00288 -0.00070 2.12763 A11 2.14840 0.00024 -0.00009 0.00129 0.00121 2.14961 A12 2.00641 -0.00024 0.00368 -0.00415 -0.00046 2.00595 D1 -0.00478 0.00019 0.00176 0.00172 0.00349 -0.00129 D2 3.13134 0.00039 0.00205 0.00762 0.00967 3.14101 D3 -3.14026 -0.00015 -0.00208 -0.00078 -0.00286 3.14007 D4 -0.00414 0.00005 -0.00179 0.00512 0.00333 -0.00082 D5 -3.13375 0.00006 0.00569 0.00830 0.01398 -3.11976 D6 0.01625 -0.00023 0.00151 0.00211 0.00362 0.01987 D7 0.00263 0.00025 0.00596 0.01391 0.01988 0.02250 D8 -3.13056 -0.00004 0.00178 0.00773 0.00951 -3.12105 D9 3.12530 0.00060 0.02913 -0.01571 0.01342 3.13872 D10 -0.00619 0.00004 0.02273 -0.01942 0.00331 -0.00287 D11 -0.00748 0.00029 0.02475 -0.02220 0.00255 -0.00493 D12 -3.13896 -0.00027 0.01835 -0.02591 -0.00756 3.13666 Item Value Threshold Converged? Maximum Force 0.007536 0.000450 NO RMS Force 0.001834 0.000300 NO Maximum Displacement 0.017008 0.001800 NO RMS Displacement 0.008666 0.001200 NO Predicted change in Energy=-9.455460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.458066 0.210859 -0.031793 2 1 0 4.939547 -0.775609 -0.051463 3 1 0 5.149432 1.063513 -0.043817 4 6 0 3.130491 0.347425 0.003730 5 1 0 2.486109 -0.551299 0.012746 6 6 0 2.408224 1.604172 0.032307 7 1 0 1.308432 1.499106 0.082012 8 6 0 2.957315 2.820887 0.006047 9 1 0 2.347215 3.733408 0.027818 10 1 0 4.041118 2.989784 -0.038481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097874 0.000000 3 H 1.097795 1.851075 0.000000 4 C 1.335053 2.130008 2.142701 0.000000 5 H 2.114588 2.464507 3.115142 1.105900 0.000000 6 C 2.479371 3.475337 2.795055 1.449792 2.156966 7 H 3.404809 4.286856 3.867668 2.156941 2.365562 8 C 3.010969 4.106986 2.810023 2.479518 3.404955 9 H 4.107018 5.201702 3.871162 3.475483 4.286984 10 H 2.810039 3.871115 2.222366 2.795190 3.867810 6 7 8 9 10 6 C 0.000000 7 H 1.105917 0.000000 8 C 1.335135 2.114637 0.000000 9 H 2.130115 2.464571 1.097903 0.000000 10 H 2.142726 3.115159 1.097788 1.851129 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.505436 -0.509232 0.002930 2 1 0 -2.600791 -0.435130 -0.002937 3 1 0 -1.111025 -1.533664 0.014405 4 6 0 -0.724940 0.573888 -0.003793 5 1 0 -1.182744 1.580496 -0.016846 6 6 0 0.724833 0.573903 0.003717 7 1 0 1.182560 1.580548 0.018059 8 6 0 1.505528 -0.509175 -0.002996 9 1 0 2.600910 -0.434916 0.000739 10 1 0 1.111177 -1.533642 -0.012571 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8183430 5.8798963 4.5850630 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9897776490 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.488004867392E-01 A.U. after 13 cycles Convg = 0.6985D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000412 0.000220294 -0.000031918 2 1 -0.000059728 0.000082913 -0.000008569 3 1 -0.000129678 -0.000038819 0.000058686 4 6 -0.000323373 -0.000010033 -0.000074142 5 1 0.000207669 0.000306722 0.000068177 6 6 -0.000161640 -0.000166874 0.000232244 7 1 0.000370722 0.000028417 -0.000196662 8 6 0.000142726 -0.000216598 -0.000004429 9 1 0.000056451 -0.000116167 0.000074820 10 1 -0.000103561 -0.000089855 -0.000118207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370722 RMS 0.000157166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000638405 RMS 0.000228810 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.78D-05 DEPred=-9.46D-05 R= 9.29D-01 SS= 1.41D+00 RLast= 3.68D-02 DXNew= 1.4270D+00 1.1033D-01 Trust test= 9.29D-01 RLast= 3.68D-02 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01515 0.01567 0.02135 0.02681 Eigenvalues --- 0.02685 0.02756 0.14753 0.16000 0.16000 Eigenvalues --- 0.16001 0.16067 0.16556 0.21999 0.23185 Eigenvalues --- 0.35573 0.37211 0.37230 0.37230 0.37233 Eigenvalues --- 0.37700 0.41533 0.53948 0.759701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.74960628D-06 EMin= 2.38080371D-03 Quartic linear search produced a step of -0.06123. Iteration 1 RMS(Cart)= 0.00367735 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07468 -0.00010 0.00007 -0.00032 -0.00025 2.07444 R2 2.07453 -0.00011 0.00001 -0.00032 -0.00031 2.07422 R3 2.52289 -0.00022 -0.00033 0.00053 0.00020 2.52308 R4 2.08985 -0.00037 0.00019 -0.00120 -0.00101 2.08883 R5 2.73971 -0.00064 -0.00084 0.00019 -0.00065 2.73906 R6 2.08988 -0.00038 0.00018 -0.00122 -0.00104 2.08884 R7 2.52304 -0.00034 -0.00035 0.00035 0.00000 2.52304 R8 2.07474 -0.00013 0.00007 -0.00038 -0.00031 2.07442 R9 2.07452 -0.00011 0.00000 -0.00031 -0.00031 2.07421 A1 2.00589 0.00007 0.00002 0.00062 0.00064 2.00652 A2 2.12762 0.00003 0.00006 -0.00018 -0.00012 2.12750 A3 2.14968 -0.00010 -0.00009 -0.00044 -0.00052 2.14916 A4 2.09036 0.00026 0.00006 0.00078 0.00084 2.09120 A5 2.19517 -0.00049 -0.00005 -0.00174 -0.00179 2.19339 A6 1.99765 0.00023 -0.00002 0.00096 0.00095 1.99860 A7 1.99760 0.00025 -0.00002 0.00105 0.00103 1.99863 A8 2.19529 -0.00051 -0.00004 -0.00186 -0.00190 2.19339 A9 2.09030 0.00026 0.00005 0.00081 0.00086 2.09116 A10 2.12763 0.00002 0.00004 -0.00021 -0.00017 2.12746 A11 2.14961 -0.00009 -0.00007 -0.00040 -0.00048 2.14913 A12 2.00595 0.00006 0.00003 0.00062 0.00065 2.00659 D1 -0.00129 0.00003 -0.00021 0.00187 0.00166 0.00037 D2 3.14101 -0.00001 -0.00059 0.00020 -0.00039 3.14062 D3 3.14007 0.00007 0.00017 0.00218 0.00236 -3.14076 D4 -0.00082 0.00003 -0.00020 0.00052 0.00031 -0.00050 D5 -3.11976 -0.00002 -0.00086 0.00141 0.00056 -3.11920 D6 0.01987 0.00005 -0.00022 0.00453 0.00430 0.02417 D7 0.02250 -0.00006 -0.00122 -0.00018 -0.00139 0.02111 D8 -3.12105 0.00002 -0.00058 0.00293 0.00235 -3.11870 D9 3.13872 0.00003 -0.00082 0.00279 0.00196 3.14069 D10 -0.00287 0.00007 -0.00020 0.00250 0.00229 -0.00058 D11 -0.00493 0.00011 -0.00016 0.00605 0.00589 0.00097 D12 3.13666 0.00015 0.00046 0.00576 0.00622 -3.14030 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.010147 0.001800 NO RMS Displacement 0.003678 0.001200 NO Predicted change in Energy=-3.252561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.457282 0.212816 -0.031132 2 1 0 4.940334 -0.772714 -0.051945 3 1 0 5.146639 1.066919 -0.040223 4 6 0 3.129326 0.347017 0.003098 5 1 0 2.486101 -0.551882 0.011427 6 6 0 2.407262 1.603440 0.033423 7 1 0 1.307871 1.499519 0.082157 8 6 0 2.958545 2.819128 0.005568 9 1 0 2.350219 3.732549 0.030584 10 1 0 4.042369 2.985455 -0.043850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097744 0.000000 3 H 1.097629 1.851202 0.000000 4 C 1.335159 2.129925 2.142356 0.000000 5 H 2.114741 2.464964 3.114747 1.105363 0.000000 6 C 2.478021 3.474170 2.792394 1.449447 2.156876 7 H 3.404002 4.286702 3.865004 2.156898 2.366743 8 C 3.006730 4.102698 2.803585 2.478004 3.403960 9 H 4.102688 5.197395 3.864009 3.474132 4.286628 10 H 2.803541 3.863967 2.213641 2.792348 3.864942 6 7 8 9 10 6 C 0.000000 7 H 1.105366 0.000000 8 C 1.335135 2.114700 0.000000 9 H 2.129875 2.464867 1.097736 0.000000 10 H 2.142314 3.114700 1.097625 1.851233 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.503371 -0.509756 -0.003448 2 1 0 2.598709 -0.437458 0.003543 3 1 0 1.106714 -1.533105 -0.017843 4 6 0 0.724697 0.574796 0.004606 5 1 0 1.183187 1.580492 0.018363 6 6 0 -0.724719 0.574772 -0.004694 7 1 0 -1.183276 1.580447 -0.018053 8 6 0 -1.503351 -0.509779 0.003479 9 1 0 -2.598681 -0.437471 -0.003583 10 1 0 -1.106638 -1.533103 0.017916 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7846580 5.8934965 4.5917371 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0054017693 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487970716711E-01 A.U. after 13 cycles Convg = 0.6170D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148497 0.000027468 0.000001295 2 1 0.000007828 0.000025593 -0.000014062 3 1 0.000002578 -0.000009198 0.000008480 4 6 0.000087469 -0.000075692 0.000063660 5 1 0.000039538 0.000048936 -0.000010746 6 6 -0.000041475 0.000081888 -0.000102262 7 1 0.000064644 0.000004650 0.000029368 8 6 -0.000035508 -0.000119366 0.000023070 9 1 0.000028239 0.000002922 0.000004809 10 1 -0.000004817 0.000012798 -0.000003611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148497 RMS 0.000053668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000141645 RMS 0.000041754 Search for a local minimum. Step number 6 out of a maximum of 43 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 2 3 4 5 6 DE= -3.42D-06 DEPred=-3.25D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.4270D+00 3.4455D-02 Trust test= 1.05D+00 RLast= 1.15D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00235 0.01515 0.01699 0.02148 0.02624 Eigenvalues --- 0.02684 0.02760 0.14808 0.15998 0.16000 Eigenvalues --- 0.16001 0.16082 0.16556 0.20861 0.22004 Eigenvalues --- 0.34674 0.37209 0.37230 0.37230 0.37235 Eigenvalues --- 0.37924 0.42185 0.54080 0.736021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.11641034D-07. DIIS coeffs: 1.05190 -0.05190 Iteration 1 RMS(Cart)= 0.00165758 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07444 -0.00002 -0.00001 -0.00006 -0.00007 2.07436 R2 2.07422 -0.00001 -0.00002 -0.00002 -0.00003 2.07418 R3 2.52308 -0.00014 0.00001 -0.00023 -0.00022 2.52287 R4 2.08883 -0.00006 -0.00005 -0.00020 -0.00026 2.08858 R5 2.73906 -0.00002 -0.00003 0.00004 0.00000 2.73906 R6 2.08884 -0.00006 -0.00005 -0.00020 -0.00026 2.08858 R7 2.52304 -0.00010 0.00000 -0.00015 -0.00015 2.52289 R8 2.07442 -0.00001 -0.00002 -0.00004 -0.00006 2.07436 R9 2.07421 0.00000 -0.00002 -0.00001 -0.00002 2.07419 A1 2.00652 -0.00002 0.00003 -0.00013 -0.00010 2.00643 A2 2.12750 0.00002 -0.00001 0.00013 0.00013 2.12763 A3 2.14916 0.00000 -0.00003 0.00000 -0.00003 2.14913 A4 2.09120 0.00003 0.00004 0.00013 0.00018 2.09137 A5 2.19339 -0.00007 -0.00009 -0.00032 -0.00042 2.19297 A6 1.99860 0.00004 0.00005 0.00019 0.00024 1.99884 A7 1.99863 0.00003 0.00005 0.00015 0.00021 1.99884 A8 2.19339 -0.00007 -0.00010 -0.00032 -0.00042 2.19298 A9 2.09116 0.00003 0.00004 0.00017 0.00021 2.09137 A10 2.12746 0.00003 -0.00001 0.00017 0.00016 2.12762 A11 2.14913 0.00000 -0.00002 0.00002 0.00000 2.14912 A12 2.00659 -0.00003 0.00003 -0.00019 -0.00015 2.00644 D1 0.00037 0.00001 0.00009 0.00003 0.00012 0.00048 D2 3.14062 0.00002 -0.00002 0.00107 0.00105 -3.14152 D3 -3.14076 0.00000 0.00012 -0.00022 -0.00009 -3.14085 D4 -0.00050 0.00001 0.00002 0.00082 0.00084 0.00034 D5 -3.11920 0.00001 0.00003 0.00318 0.00321 -3.11599 D6 0.02417 -0.00002 0.00022 0.00116 0.00138 0.02556 D7 0.02111 0.00003 -0.00007 0.00417 0.00410 0.02521 D8 -3.11870 0.00000 0.00012 0.00215 0.00227 -3.11642 D9 3.14069 0.00002 0.00010 0.00125 0.00135 -3.14114 D10 -0.00058 0.00002 0.00012 0.00108 0.00120 0.00062 D11 0.00097 -0.00001 0.00031 -0.00087 -0.00056 0.00040 D12 -3.14030 -0.00001 0.00032 -0.00104 -0.00072 -3.14102 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004517 0.001800 NO RMS Displacement 0.001658 0.001200 NO Predicted change in Energy=-1.984681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.457006 0.213233 -0.030420 2 1 0 4.940555 -0.771987 -0.052312 3 1 0 5.146007 1.067617 -0.037833 4 6 0 3.129086 0.346873 0.002888 5 1 0 2.486115 -0.552056 0.009433 6 6 0 2.407016 1.603295 0.033251 7 1 0 1.307847 1.499614 0.084349 8 6 0 2.958745 2.818681 0.004832 9 1 0 2.351019 3.732427 0.031149 10 1 0 4.042551 2.984548 -0.046230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097705 0.000000 3 H 1.097611 1.851098 0.000000 4 C 1.335043 2.129863 2.142219 0.000000 5 H 2.114631 2.465047 3.114579 1.105228 0.000000 6 C 2.477657 3.473917 2.791787 1.449449 2.156934 7 H 3.403696 4.286655 3.864327 2.156932 2.367124 8 C 3.005726 4.101675 2.802171 2.477671 3.403715 9 H 4.101671 5.196384 3.862374 3.473926 4.286668 10 H 2.802180 3.862383 2.211857 2.791802 3.864345 6 7 8 9 10 6 C 0.000000 7 H 1.105230 0.000000 8 C 1.335057 2.114645 0.000000 9 H 2.129870 2.465055 1.097704 0.000000 10 H 2.142230 3.114592 1.097613 1.851105 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.502853 -0.509836 0.003886 2 1 0 -2.598185 -0.438172 -0.004383 3 1 0 -1.105737 -1.532964 0.019965 4 6 0 -0.724714 0.574952 -0.004864 5 1 0 -1.183397 1.580385 -0.020425 6 6 0 0.724703 0.574959 0.004767 7 1 0 1.183371 1.580396 0.020652 8 6 0 1.502864 -0.509831 -0.003866 9 1 0 2.598191 -0.438149 0.004742 10 1 0 1.105757 -1.532962 -0.020091 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7789934 5.8965573 4.5933573 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0094355070 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487969613826E-01 A.U. after 13 cycles Convg = 0.6108D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022203 -0.000015534 -0.000007841 2 1 0.000018233 -0.000005685 0.000012186 3 1 0.000022810 0.000001527 0.000007381 4 6 -0.000018276 -0.000021613 -0.000074650 5 1 -0.000014547 -0.000012654 0.000012405 6 6 -0.000018092 0.000014090 0.000096748 7 1 -0.000017707 -0.000005516 -0.000023351 8 6 -0.000008697 0.000008621 0.000007388 9 1 0.000003770 0.000018228 -0.000019211 10 1 0.000010302 0.000018536 -0.000011055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096748 RMS 0.000026491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064588 RMS 0.000024053 Search for a local minimum. Step number 7 out of a maximum of 43 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 2 3 4 5 6 7 DE= -1.10D-07 DEPred=-1.98D-07 R= 5.56D-01 Trust test= 5.56D-01 RLast= 6.40D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00186 0.01513 0.02114 0.02230 0.02541 Eigenvalues --- 0.02685 0.03491 0.14149 0.15998 0.16001 Eigenvalues --- 0.16003 0.16077 0.16541 0.21552 0.22018 Eigenvalues --- 0.34541 0.37204 0.37230 0.37231 0.37238 Eigenvalues --- 0.37906 0.42241 0.54208 0.798081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.98106615D-08. DIIS coeffs: 0.66864 0.37363 -0.04226 Iteration 1 RMS(Cart)= 0.00105323 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07436 0.00001 0.00001 -0.00002 0.00000 2.07436 R2 2.07418 0.00002 0.00000 0.00002 0.00001 2.07420 R3 2.52287 0.00006 0.00008 -0.00005 0.00003 2.52289 R4 2.08858 0.00002 0.00004 -0.00007 -0.00003 2.08855 R5 2.73906 0.00006 -0.00003 0.00018 0.00015 2.73922 R6 2.08858 0.00002 0.00004 -0.00008 -0.00003 2.08855 R7 2.52289 0.00004 0.00005 -0.00003 0.00002 2.52291 R8 2.07436 0.00001 0.00001 -0.00001 0.00000 2.07436 R9 2.07419 0.00001 -0.00001 0.00002 0.00001 2.07420 A1 2.00643 -0.00002 0.00006 -0.00017 -0.00011 2.00632 A2 2.12763 0.00001 -0.00005 0.00011 0.00007 2.12770 A3 2.14913 0.00001 -0.00001 0.00005 0.00004 2.14917 A4 2.09137 -0.00001 -0.00002 0.00004 0.00002 2.09139 A5 2.19297 0.00003 0.00006 -0.00008 -0.00002 2.19295 A6 1.99884 -0.00002 -0.00004 0.00004 0.00000 1.99884 A7 1.99884 -0.00002 -0.00003 0.00002 0.00000 1.99883 A8 2.19298 0.00003 0.00006 -0.00008 -0.00002 2.19295 A9 2.09137 -0.00001 -0.00003 0.00006 0.00003 2.09140 A10 2.12762 0.00001 -0.00006 0.00014 0.00008 2.12770 A11 2.14912 0.00001 -0.00002 0.00007 0.00005 2.14917 A12 2.00644 -0.00002 0.00008 -0.00020 -0.00012 2.00631 D1 0.00048 0.00000 0.00003 0.00011 0.00014 0.00063 D2 -3.14152 -0.00002 -0.00036 -0.00007 -0.00044 3.14123 D3 -3.14085 0.00002 0.00013 0.00042 0.00055 -3.14030 D4 0.00034 0.00000 -0.00027 0.00023 -0.00003 0.00030 D5 -3.11599 0.00000 -0.00104 0.00261 0.00157 -3.11442 D6 0.02556 0.00003 -0.00028 0.00275 0.00248 0.02803 D7 0.02521 -0.00002 -0.00142 0.00244 0.00102 0.02623 D8 -3.11642 0.00001 -0.00065 0.00258 0.00192 -3.11450 D9 -3.14114 -0.00003 -0.00037 -0.00048 -0.00084 3.14120 D10 0.00062 -0.00001 -0.00030 0.00007 -0.00023 0.00039 D11 0.00040 0.00000 0.00044 -0.00033 0.00011 0.00051 D12 -3.14102 0.00002 0.00050 0.00022 0.00072 -3.14030 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003261 0.001800 NO RMS Displacement 0.001053 0.001200 YES Predicted change in Energy=-7.832575D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.457017 0.213191 -0.030159 2 1 0 4.940631 -0.771983 -0.052539 3 1 0 5.146086 1.067543 -0.036107 4 6 0 3.129065 0.346827 0.002449 5 1 0 2.486073 -0.552073 0.008029 6 6 0 2.406992 1.603315 0.033883 7 1 0 1.307877 1.499624 0.085716 8 6 0 2.958701 2.818700 0.004627 9 1 0 2.351063 3.732501 0.031057 10 1 0 4.042441 2.984601 -0.047849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097703 0.000000 3 H 1.097619 1.851037 0.000000 4 C 1.335058 2.129913 2.142263 0.000000 5 H 2.114642 2.465134 3.114606 1.105212 0.000000 6 C 2.477730 3.474023 2.791878 1.449530 2.156993 7 H 3.403737 4.286749 3.864374 2.156989 2.367202 8 C 3.005800 4.101746 2.802296 2.477738 3.403749 9 H 4.101747 5.196462 3.862468 3.474031 4.286762 10 H 2.802303 3.862473 2.212077 2.791888 3.864385 6 7 8 9 10 6 C 0.000000 7 H 1.105212 0.000000 8 C 1.335066 2.114653 0.000000 9 H 2.129922 2.465150 1.097704 0.000000 10 H 2.142271 3.114617 1.097620 1.851037 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.502891 -0.509831 -0.004129 2 1 0 2.598224 -0.438258 0.004619 3 1 0 1.105818 -1.532959 -0.021695 4 6 0 0.724749 0.574965 0.005354 5 1 0 1.183408 1.580376 0.021900 6 6 0 -0.724742 0.574970 -0.005339 7 1 0 -1.183388 1.580387 -0.021932 8 6 0 -1.502898 -0.509827 0.004112 9 1 0 -2.598230 -0.438247 -0.004602 10 1 0 -1.105833 -1.532959 0.021724 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7783545 5.8962014 4.5931466 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0086946281 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487968672183E-01 A.U. after 13 cycles Convg = 0.6167D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004753 -0.000003984 0.000013991 2 1 0.000009824 -0.000010779 -0.000001321 3 1 0.000012938 0.000004208 -0.000004120 4 6 -0.000016141 0.000042639 -0.000009710 5 1 -0.000019993 -0.000016010 -0.000005975 6 6 0.000033483 -0.000025047 0.000015581 7 1 -0.000023315 -0.000007829 0.000005092 8 6 -0.000006916 -0.000004523 -0.000023761 9 1 -0.000004128 0.000012839 0.000004364 10 1 0.000009496 0.000008486 0.000005859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042639 RMS 0.000015457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028216 RMS 0.000012643 Search for a local minimum. Step number 8 out of a maximum of 43 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 2 3 4 5 6 7 8 DE= -9.42D-08 DEPred=-7.83D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.90D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00078 0.01517 0.02108 0.02134 0.02664 Eigenvalues --- 0.02688 0.04751 0.13912 0.15999 0.16000 Eigenvalues --- 0.16005 0.16095 0.16516 0.22001 0.23767 Eigenvalues --- 0.36321 0.37211 0.37229 0.37230 0.37243 Eigenvalues --- 0.37602 0.45149 0.54188 0.788231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.27062758D-08. DIIS coeffs: 1.34447 -0.33791 0.00874 -0.01531 Iteration 1 RMS(Cart)= 0.00341016 RMS(Int)= 0.00000515 Iteration 2 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07436 0.00001 -0.00001 0.00000 0.00000 2.07436 R2 2.07420 0.00001 0.00000 0.00002 0.00002 2.07422 R3 2.52289 0.00003 0.00001 0.00000 0.00001 2.52291 R4 2.08855 0.00002 -0.00003 -0.00003 -0.00006 2.08849 R5 2.73922 -0.00002 0.00004 0.00005 0.00009 2.73931 R6 2.08855 0.00002 -0.00003 -0.00004 -0.00006 2.08848 R7 2.52291 0.00001 0.00000 -0.00002 -0.00001 2.52290 R8 2.07436 0.00001 -0.00001 0.00001 0.00000 2.07436 R9 2.07420 0.00001 0.00000 0.00002 0.00002 2.07422 A1 2.00632 -0.00001 -0.00003 -0.00019 -0.00022 2.00610 A2 2.12770 0.00000 0.00002 0.00013 0.00015 2.12785 A3 2.14917 0.00001 0.00001 0.00006 0.00007 2.14924 A4 2.09139 0.00000 0.00002 0.00007 0.00009 2.09149 A5 2.19295 0.00002 -0.00004 -0.00007 -0.00010 2.19285 A6 1.99884 -0.00002 0.00002 -0.00001 0.00001 1.99885 A7 1.99883 -0.00002 0.00002 -0.00001 0.00001 1.99884 A8 2.19295 0.00002 -0.00004 -0.00007 -0.00011 2.19284 A9 2.09140 -0.00001 0.00002 0.00008 0.00011 2.09150 A10 2.12770 0.00000 0.00002 0.00014 0.00016 2.12786 A11 2.14917 0.00001 0.00001 0.00007 0.00008 2.14925 A12 2.00631 -0.00001 -0.00003 -0.00021 -0.00025 2.00607 D1 0.00063 0.00000 0.00007 0.00023 0.00031 0.00093 D2 3.14123 0.00000 -0.00015 0.00005 -0.00010 3.14113 D3 -3.14030 0.00000 0.00022 0.00025 0.00047 -3.13983 D4 0.00030 0.00000 0.00000 0.00006 0.00006 0.00037 D5 -3.11442 0.00001 0.00057 0.00550 0.00607 -3.10835 D6 0.02803 0.00001 0.00093 0.00583 0.00675 0.03479 D7 0.02623 0.00000 0.00036 0.00533 0.00569 0.03191 D8 -3.11450 0.00001 0.00071 0.00565 0.00637 -3.10813 D9 3.14120 0.00000 -0.00025 -0.00011 -0.00036 3.14084 D10 0.00039 -0.00001 -0.00004 -0.00019 -0.00022 0.00016 D11 0.00051 0.00001 0.00012 0.00023 0.00035 0.00087 D12 -3.14030 0.00000 0.00034 0.00015 0.00049 -3.13981 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.010094 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-7.415344D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.456994 0.213215 -0.028892 2 1 0 4.940788 -0.771825 -0.053165 3 1 0 5.146151 1.067530 -0.030766 4 6 0 3.128971 0.346777 0.001367 5 1 0 2.485898 -0.552044 0.003283 6 6 0 2.406954 1.603294 0.035112 7 1 0 1.308045 1.499593 0.090452 8 6 0 2.958641 2.818620 0.003355 9 1 0 2.351310 3.732576 0.031429 10 1 0 4.042195 2.984508 -0.053070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097702 0.000000 3 H 1.097631 1.850919 0.000000 4 C 1.335065 2.130006 2.142319 0.000000 5 H 2.114681 2.465355 3.114663 1.105181 0.000000 6 C 2.477717 3.474090 2.791878 1.449580 2.157018 7 H 3.403659 4.286816 3.864251 2.157010 2.367309 8 C 3.005701 4.101634 2.802264 2.477705 3.403654 9 H 4.101640 5.196363 3.862315 3.474089 4.286826 10 H 2.802269 3.862319 2.212244 2.791875 3.864251 6 7 8 9 10 6 C 0.000000 7 H 1.105178 0.000000 8 C 1.335060 2.114683 0.000000 9 H 2.130012 2.465381 1.097704 0.000000 10 H 2.142322 3.114667 1.097631 1.850902 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.502845 -0.509822 0.005077 2 1 0 -2.598175 -0.438522 -0.005784 3 1 0 -1.105798 -1.532893 0.026825 4 6 0 -0.724756 0.575001 -0.006623 5 1 0 -1.183351 1.580339 -0.026955 6 6 0 0.724763 0.575003 0.006678 7 1 0 1.183347 1.580344 0.026851 8 6 0 1.502839 -0.509821 -0.005087 9 1 0 2.598176 -0.438543 0.005504 10 1 0 1.105798 -1.532897 -0.026708 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7764863 5.8963817 4.5932974 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0086320376 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487967272005E-01 A.U. after 13 cycles Convg = 0.7137D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008729 -0.000001556 0.000015825 2 1 -0.000006210 -0.000019545 -0.000001392 3 1 -0.000002270 0.000009281 -0.000006973 4 6 0.000000248 0.000084932 0.000016449 5 1 -0.000025665 -0.000029472 -0.000014872 6 6 0.000073456 -0.000051041 -0.000026801 7 1 -0.000039775 -0.000005889 0.000021242 8 6 0.000003920 0.000019172 -0.000019383 9 1 -0.000020794 0.000002448 0.000008592 10 1 0.000008360 -0.000008331 0.000007312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084932 RMS 0.000027310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050574 RMS 0.000018419 Search for a local minimum. Step number 9 out of a maximum of 43 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 2 3 4 5 6 7 8 9 DE= -1.40D-07 DEPred=-7.42D-08 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.25D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00001 0.01531 0.02139 0.02619 0.02696 Eigenvalues --- 0.02783 0.04972 0.15998 0.16001 0.16006 Eigenvalues --- 0.16091 0.16435 0.18374 0.22012 0.29982 Eigenvalues --- 0.36865 0.37220 0.37230 0.37242 0.37294 Eigenvalues --- 0.41674 0.53662 0.64720 1.148031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is 1.28D-05 Eigenvector: D6 D8 D5 D7 D12 1 0.53492 0.50575 0.48988 0.46071 0.03843 D3 D9 D11 D1 A12 1 0.03733 -0.02441 0.02283 0.02217 -0.01702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.63309050D-08. DIIS coeffs: -0.50716 3.97352 -2.23529 -0.15913 -0.07195 Iteration 1 RMS(Cart)= 0.01102113 RMS(Int)= 0.00005407 Iteration 2 RMS(Cart)= 0.00008624 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07436 0.00001 -0.00004 0.00004 0.00000 2.07435 R2 2.07422 0.00001 -0.00003 0.00015 0.00012 2.07434 R3 2.52291 0.00000 0.00001 0.00005 0.00006 2.52297 R4 2.08849 0.00004 -0.00012 -0.00015 -0.00027 2.08822 R5 2.73931 -0.00005 0.00019 0.00022 0.00041 2.73972 R6 2.08848 0.00004 -0.00012 -0.00018 -0.00030 2.08818 R7 2.52290 0.00001 0.00003 -0.00010 -0.00007 2.52283 R8 2.07436 0.00001 -0.00004 0.00005 0.00001 2.07437 R9 2.07422 0.00001 -0.00003 0.00013 0.00010 2.07433 A1 2.00610 0.00001 0.00008 -0.00108 -0.00100 2.00510 A2 2.12785 -0.00001 -0.00004 0.00071 0.00068 2.12852 A3 2.14924 0.00000 -0.00004 0.00037 0.00033 2.14957 A4 2.09149 -0.00001 0.00001 0.00041 0.00041 2.09190 A5 2.19285 0.00003 -0.00012 -0.00032 -0.00044 2.19241 A6 1.99885 -0.00002 0.00011 -0.00009 0.00002 1.99887 A7 1.99884 -0.00002 0.00011 -0.00009 0.00002 1.99886 A8 2.19284 0.00003 -0.00012 -0.00037 -0.00049 2.19235 A9 2.09150 -0.00001 0.00001 0.00045 0.00047 2.09197 A10 2.12786 -0.00002 -0.00003 0.00078 0.00075 2.12861 A11 2.14925 0.00000 -0.00004 0.00043 0.00039 2.14964 A12 2.00607 0.00002 0.00007 -0.00121 -0.00114 2.00493 D1 0.00093 0.00000 0.00003 0.00125 0.00128 0.00221 D2 3.14113 0.00000 -0.00071 0.00054 -0.00017 3.14096 D3 -3.13983 -0.00001 0.00079 0.00097 0.00176 -3.13808 D4 0.00037 0.00000 0.00004 0.00026 0.00031 0.00067 D5 -3.10835 0.00001 -0.00450 0.02381 0.01931 -3.08904 D6 0.03479 0.00000 -0.00344 0.02556 0.02212 0.05691 D7 0.03191 0.00001 -0.00521 0.02314 0.01793 0.04984 D8 -3.10813 0.00000 -0.00415 0.02489 0.02074 -3.08739 D9 3.14084 0.00001 -0.00108 -0.00045 -0.00154 3.13930 D10 0.00016 0.00000 0.00022 -0.00139 -0.00117 -0.00101 D11 0.00087 0.00000 0.00003 0.00139 0.00142 0.00228 D12 -3.13981 -0.00001 0.00133 0.00045 0.00178 -3.13803 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.032911 0.001800 NO RMS Displacement 0.011020 0.001200 NO Predicted change in Energy=-1.034228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.456841 0.213290 -0.024810 2 1 0 4.941502 -0.771144 -0.055458 3 1 0 5.146276 1.067386 -0.013350 4 6 0 3.128608 0.346571 -0.002085 5 1 0 2.485311 -0.551863 -0.011964 6 6 0 2.406761 1.603209 0.039299 7 1 0 1.308632 1.499437 0.105670 8 6 0 2.958393 2.818274 -0.000751 9 1 0 2.352351 3.732923 0.032401 10 1 0 4.041270 2.984161 -0.069845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097700 0.000000 3 H 1.097694 1.850378 0.000000 4 C 1.335097 2.130428 2.142589 0.000000 5 H 2.114841 2.466343 3.114916 1.105039 0.000000 6 C 2.477663 3.474398 2.791921 1.449798 2.157112 7 H 3.403296 4.287102 3.863722 2.157087 2.367751 8 C 3.005307 4.101175 2.802249 2.477557 3.403198 9 H 4.101215 5.195964 3.861761 3.474355 4.287077 10 H 2.802223 3.861728 2.213200 2.791850 3.863654 6 7 8 9 10 6 C 0.000000 7 H 1.105017 0.000000 8 C 1.335022 2.114798 0.000000 9 H 2.130419 2.466410 1.097710 0.000000 10 H 2.142559 3.114888 1.097686 1.850283 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.502664 -0.509760 0.008128 2 1 0 -2.597977 -0.439671 -0.009796 3 1 0 -1.105805 -1.532589 0.043597 4 6 0 -0.724782 0.575149 -0.010742 5 1 0 -1.183049 1.580157 -0.043291 6 6 0 0.724851 0.575127 0.011141 7 1 0 1.183145 1.580136 0.042537 8 6 0 1.502598 -0.509777 -0.008273 9 1 0 2.597955 -0.439841 0.008137 10 1 0 1.105712 -1.532622 -0.042709 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7688217 5.8970233 4.5939341 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0082772249 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487966048389E-01 A.U. after 10 cycles Convg = 0.5357D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036449 0.000011859 0.000018012 2 1 -0.000080299 -0.000058883 0.000001619 3 1 -0.000075480 0.000031590 -0.000019525 4 6 0.000076374 0.000272279 0.000133931 5 1 -0.000053428 -0.000093487 -0.000052830 6 6 0.000248028 -0.000172095 -0.000220717 7 1 -0.000119163 0.000002654 0.000093072 8 6 0.000062452 0.000139629 0.000007428 9 1 -0.000096257 -0.000046221 0.000027709 10 1 0.000001326 -0.000087326 0.000011301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272279 RMS 0.000106015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000191902 RMS 0.000069470 Search for a local minimum. Step number 10 out of a maximum of 43 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 2 3 4 5 6 7 8 9 10 DE= -1.22D-07 DEPred=-1.03D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.04D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00002 0.01536 0.02135 0.02540 0.02639 Eigenvalues --- 0.02705 0.04534 0.15884 0.15998 0.16002 Eigenvalues --- 0.16011 0.16376 0.17226 0.20748 0.22015 Eigenvalues --- 0.36034 0.37226 0.37230 0.37244 0.37307 Eigenvalues --- 0.38267 0.46578 0.54815 0.804291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is 1.72D-05 Eigenvector: D6 D8 D5 D7 D12 1 0.52794 0.50281 0.49436 0.46924 0.03459 D3 D11 D9 D1 A12 1 0.03061 0.01769 -0.01755 0.01593 -0.01492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.32250541D-07. DIIS coeffs: 0.05231 0.34760 0.00000 -0.12304 0.72313 Iteration 1 RMS(Cart)= 0.01591044 RMS(Int)= 0.00011136 Iteration 2 RMS(Cart)= 0.00016895 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07435 0.00002 0.00006 0.00001 0.00007 2.07442 R2 2.07434 -0.00002 -0.00011 0.00019 0.00008 2.07442 R3 2.52297 -0.00012 0.00008 -0.00025 -0.00018 2.52279 R4 2.08822 0.00011 0.00049 -0.00032 0.00017 2.08839 R5 2.73972 -0.00019 -0.00054 0.00060 0.00006 2.73978 R6 2.08818 0.00012 0.00053 -0.00036 0.00017 2.08835 R7 2.52283 -0.00001 0.00017 -0.00028 -0.00011 2.52271 R8 2.07437 0.00002 0.00003 0.00006 0.00010 2.07447 R9 2.07433 -0.00001 -0.00010 0.00018 0.00008 2.07440 A1 2.00510 0.00012 0.00122 -0.00152 -0.00030 2.00480 A2 2.12852 -0.00008 -0.00086 0.00102 0.00015 2.12868 A3 2.14957 -0.00004 -0.00035 0.00050 0.00015 2.14971 A4 2.09190 -0.00005 -0.00059 0.00060 0.00001 2.09191 A5 2.19241 0.00007 0.00079 -0.00066 0.00013 2.19254 A6 1.99887 -0.00002 -0.00020 0.00005 -0.00015 1.99872 A7 1.99886 -0.00002 -0.00017 -0.00001 -0.00018 1.99868 A8 2.19235 0.00008 0.00085 -0.00070 0.00015 2.19250 A9 2.09197 -0.00005 -0.00068 0.00070 0.00003 2.09200 A10 2.12861 -0.00009 -0.00096 0.00116 0.00020 2.12881 A11 2.14964 -0.00005 -0.00044 0.00062 0.00017 2.14981 A12 2.00493 0.00013 0.00141 -0.00178 -0.00037 2.00456 D1 0.00221 -0.00001 -0.00156 0.00180 0.00024 0.00245 D2 3.14096 0.00001 -0.00028 -0.00065 -0.00092 3.14004 D3 -3.13808 -0.00003 -0.00221 0.00334 0.00113 -3.13695 D4 0.00067 -0.00001 -0.00092 0.00089 -0.00003 0.00064 D5 -3.08904 0.00004 -0.02521 0.05476 0.02955 -3.05949 D6 0.05691 -0.00003 -0.02750 0.05751 0.03001 0.08692 D7 0.04984 0.00006 -0.02398 0.05243 0.02845 0.07829 D8 -3.08739 -0.00001 -0.02628 0.05518 0.02890 -3.05849 D9 3.13930 0.00006 0.00120 -0.00130 -0.00010 3.13920 D10 -0.00101 0.00003 0.00052 0.00052 0.00103 0.00002 D11 0.00228 -0.00002 -0.00121 0.00159 0.00037 0.00266 D12 -3.13803 -0.00005 -0.00189 0.00340 0.00151 -3.13652 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.046563 0.001800 NO RMS Displacement 0.015914 0.001200 NO Predicted change in Energy=-1.025678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.457019 0.212723 -0.018845 2 1 0 4.941391 -0.771622 -0.057230 3 1 0 5.147099 1.065911 0.010848 4 6 0 3.128821 0.346845 -0.007253 5 1 0 2.484920 -0.550911 -0.034438 6 6 0 2.407366 1.603379 0.044096 7 1 0 1.310384 1.499202 0.128014 8 6 0 2.957717 2.818562 -0.006611 9 1 0 2.352039 3.733167 0.035010 10 1 0 4.039190 2.984989 -0.094485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097736 0.000000 3 H 1.097735 1.850265 0.000000 4 C 1.335003 2.130464 2.142622 0.000000 5 H 2.114842 2.466472 3.115022 1.105131 0.000000 6 C 2.477693 3.474504 2.792152 1.449831 2.157115 7 H 3.402633 4.286627 3.862881 2.157066 2.368309 8 C 3.006402 4.102066 2.804547 2.477632 3.402596 9 H 4.102118 5.196767 3.863574 3.474529 4.286701 10 H 2.804597 3.863610 2.218427 2.792165 3.862894 6 7 8 9 10 6 C 0.000000 7 H 1.105108 0.000000 8 C 1.334963 2.114837 0.000000 9 H 2.130527 2.466636 1.097762 0.000000 10 H 2.142639 3.115036 1.097728 1.850141 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.503164 -0.509432 -0.012560 2 1 0 2.598335 -0.439378 0.014222 3 1 0 1.107202 -1.531838 -0.066605 4 6 0 0.724712 0.574726 0.016559 5 1 0 1.182293 1.579419 0.066821 6 6 0 -0.724736 0.574731 -0.016781 7 1 0 -1.182273 1.579456 -0.066289 8 6 0 -1.503133 -0.509410 0.012604 9 1 0 -2.598358 -0.439504 -0.013409 10 1 0 -1.107238 -1.531851 0.066331 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7799529 5.8930831 4.5934658 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0055611241 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487950914584E-01 A.U. after 14 cycles Convg = 0.2761D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174851 0.000027615 0.000043054 2 1 -0.000105654 -0.000049314 -0.000014086 3 1 -0.000116066 0.000042339 -0.000021975 4 6 -0.000048508 0.000244278 0.000116746 5 1 -0.000025458 -0.000049813 -0.000054795 6 6 0.000175785 -0.000219321 -0.000169647 7 1 -0.000066729 0.000009880 0.000086739 8 6 0.000121208 0.000214505 -0.000053901 9 1 -0.000100285 -0.000086549 0.000035427 10 1 -0.000009145 -0.000133620 0.000032438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244278 RMS 0.000110419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000248996 RMS 0.000074070 Search for a local minimum. Step number 11 out of a maximum of 43 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 2 3 4 5 6 7 8 9 10 11 DE= -1.51D-06 DEPred=-1.03D-06 R= 1.48D+00 SS= 1.41D+00 RLast= 5.85D-02 DXNew= 1.4270D+00 1.7556D-01 Trust test= 1.48D+00 RLast= 5.85D-02 DXMaxT set to 8.49D-01 Eigenvalues --- -0.00017 0.00731 0.01524 0.02310 0.02663 Eigenvalues --- 0.02870 0.03260 0.08191 0.15997 0.16000 Eigenvalues --- 0.16002 0.16190 0.16490 0.22004 0.33152 Eigenvalues --- 0.35124 0.37082 0.37201 0.37230 0.37241 Eigenvalues --- 0.37633 0.48772 0.60870 0.763231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is -1.67D-04 should be greater than 0.000000 Eigenvector: D6 D8 D5 D7 D12 1 0.52069 0.50361 0.49488 0.47780 0.02797 D11 D2 A12 A1 D4 1 0.02047 -0.01419 0.01226 0.01079 -0.00918 Use linear search instead of GDIIS. RFO step: Lambda=-9.60862780D-06 EMin= 1.66843657D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05556675 RMS(Int)= 0.00135274 Iteration 2 RMS(Cart)= 0.00203609 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07442 0.00000 0.00000 -0.00002 -0.00002 2.07440 R2 2.07442 -0.00004 0.00000 -0.00033 -0.00033 2.07408 R3 2.52279 -0.00005 0.00000 0.00053 0.00053 2.52332 R4 2.08839 0.00006 0.00000 0.00064 0.00064 2.08904 R5 2.73978 -0.00025 0.00000 -0.00129 -0.00129 2.73849 R6 2.08835 0.00007 0.00000 0.00074 0.00074 2.08910 R7 2.52271 0.00000 0.00000 0.00042 0.00042 2.52313 R8 2.07447 -0.00002 0.00000 -0.00018 -0.00018 2.07429 R9 2.07440 -0.00003 0.00000 -0.00031 -0.00031 2.07409 A1 2.00480 0.00016 0.00000 0.00403 0.00403 2.00882 A2 2.12868 -0.00008 0.00000 -0.00179 -0.00179 2.12689 A3 2.14971 -0.00008 0.00000 -0.00223 -0.00223 2.14748 A4 2.09191 0.00001 0.00000 0.00045 0.00045 2.09237 A5 2.19254 -0.00003 0.00000 -0.00111 -0.00111 2.19144 A6 1.99872 0.00003 0.00000 0.00065 0.00065 1.99937 A7 1.99868 0.00003 0.00000 0.00086 0.00086 1.99953 A8 2.19250 -0.00003 0.00000 -0.00105 -0.00105 2.19145 A9 2.09200 0.00000 0.00000 0.00018 0.00018 2.09218 A10 2.12881 -0.00009 0.00000 -0.00211 -0.00211 2.12669 A11 2.14981 -0.00009 0.00000 -0.00249 -0.00249 2.14732 A12 2.00456 0.00018 0.00000 0.00461 0.00461 2.00917 D1 0.00245 0.00000 0.00000 0.00051 0.00051 0.00296 D2 3.14004 0.00003 0.00000 -0.00073 -0.00073 3.13931 D3 -3.13695 -0.00003 0.00000 -0.00044 -0.00044 -3.13739 D4 0.00064 -0.00001 0.00000 -0.00169 -0.00169 -0.00104 D5 -3.05949 0.00003 0.00000 0.10323 0.10323 -2.95626 D6 0.08692 -0.00002 0.00000 0.10568 0.10568 0.19260 D7 0.07829 0.00006 0.00000 0.10204 0.10204 0.18033 D8 -3.05849 0.00000 0.00000 0.10450 0.10450 -2.95399 D9 3.13920 0.00005 0.00000 0.00078 0.00078 3.13998 D10 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D11 0.00266 -0.00001 0.00000 0.00335 0.00335 0.00601 D12 -3.13652 -0.00006 0.00000 0.00253 0.00253 -3.13399 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.160175 0.001800 NO RMS Displacement 0.055572 0.001200 NO Predicted change in Energy=-1.221724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.457744 0.211454 0.003181 2 1 0 4.940081 -0.772334 -0.064003 3 1 0 5.145539 1.061875 0.094602 4 6 0 3.129819 0.348749 -0.024181 5 1 0 2.485418 -0.544986 -0.113919 6 6 0 2.410390 1.603802 0.061201 7 1 0 1.319452 1.499235 0.206297 8 6 0 2.955886 2.819175 -0.028361 9 1 0 2.351000 3.732312 0.043536 10 1 0 4.030618 2.982964 -0.179246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097726 0.000000 3 H 1.097558 1.852482 0.000000 4 C 1.335284 2.129662 2.141445 0.000000 5 H 2.115652 2.465675 3.114759 1.105471 0.000000 6 C 2.476622 3.472900 2.788519 1.449147 2.157217 7 H 3.398310 4.282761 3.852623 2.157352 2.375048 8 C 3.009448 4.103320 2.810303 2.476545 3.397975 9 H 4.103223 5.196801 3.865655 3.472700 4.282305 10 H 2.810157 3.865574 2.237996 2.788292 3.852056 6 7 8 9 10 6 C 0.000000 7 H 1.105502 0.000000 8 C 1.335185 2.115472 0.000000 9 H 2.129412 2.465202 1.097669 0.000000 10 H 2.141271 3.114566 1.097562 1.852639 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.504508 -0.508147 -0.028448 2 1 0 2.598304 -0.437367 0.031590 3 1 0 1.109571 -1.525451 -0.145716 4 6 0 0.723594 0.573030 0.036456 5 1 0 1.177699 1.574387 0.151087 6 6 0 -0.723700 0.572904 -0.036790 7 1 0 -1.178257 1.574312 -0.149451 8 6 0 -1.504402 -0.508286 0.028422 9 1 0 -2.598105 -0.437533 -0.032279 10 1 0 -1.109209 -1.525351 0.146925 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8142320 5.8822280 4.5979936 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0056379400 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487887588254E-01 A.U. after 11 cycles Convg = 0.5523D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550177 0.000012030 -0.000159328 2 1 0.000116895 0.000104164 0.000049653 3 1 0.000108287 -0.000034643 0.000101428 4 6 0.000411519 -0.000547844 -0.000128642 5 1 0.000082334 0.000143670 0.000086746 6 6 -0.000351684 0.000509446 -0.000032294 7 1 0.000193331 -0.000027998 0.000026113 8 6 -0.000181235 -0.000394989 0.000180613 9 1 0.000145804 0.000099609 -0.000087889 10 1 0.000024926 0.000136554 -0.000036401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550177 RMS 0.000231191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000366195 RMS 0.000130067 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -6.33D-06 DEPred=-1.22D-05 R= 5.18D-01 SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.4270D+00 6.2384D-01 Trust test= 5.18D-01 RLast= 2.08D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00749 0.01631 0.02182 0.02523 Eigenvalues --- 0.02741 0.04084 0.08431 0.15998 0.16001 Eigenvalues --- 0.16032 0.16182 0.16504 0.21967 0.22246 Eigenvalues --- 0.35969 0.37218 0.37229 0.37233 0.37310 Eigenvalues --- 0.39358 0.47601 0.57955 0.722791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.72989999D-05 EMin= 1.26851352D-06 Quartic linear search produced a step of 0.03678. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.11095807 RMS(Int)= 0.07989775 Iteration 2 RMS(Cart)= 0.10932631 RMS(Int)= 0.01127654 Iteration 3 RMS(Cart)= 0.01840408 RMS(Int)= 0.00013063 Iteration 4 RMS(Cart)= 0.00017965 RMS(Int)= 0.00002992 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07440 -0.00005 0.00000 0.00009 0.00009 2.07449 R2 2.07408 0.00005 -0.00001 0.00080 0.00079 2.07487 R3 2.52332 -0.00033 0.00002 0.00003 0.00005 2.52337 R4 2.08904 -0.00017 0.00002 -0.00153 -0.00151 2.08753 R5 2.73849 0.00037 -0.00005 0.00188 0.00184 2.74033 R6 2.08910 -0.00018 0.00003 -0.00171 -0.00168 2.08741 R7 2.52313 -0.00015 0.00002 -0.00074 -0.00073 2.52240 R8 2.07429 0.00000 -0.00001 0.00014 0.00013 2.07443 R9 2.07409 0.00005 -0.00001 0.00074 0.00073 2.07482 A1 2.00882 -0.00018 0.00015 -0.00422 -0.00408 2.00474 A2 2.12689 0.00014 -0.00007 0.00424 0.00417 2.13105 A3 2.14748 0.00004 -0.00008 -0.00003 -0.00012 2.14736 A4 2.09237 0.00009 0.00002 0.00498 0.00495 2.09732 A5 2.19144 -0.00014 -0.00004 -0.00625 -0.00633 2.18510 A6 1.99937 0.00005 0.00002 0.00119 0.00117 2.00054 A7 1.99953 0.00002 0.00003 0.00120 0.00115 2.00068 A8 2.19145 -0.00013 -0.00004 -0.00656 -0.00668 2.18477 A9 2.09218 0.00011 0.00001 0.00521 0.00513 2.09730 A10 2.12669 0.00017 -0.00008 0.00461 0.00453 2.13122 A11 2.14732 0.00005 -0.00009 0.00036 0.00026 2.14759 A12 2.00917 -0.00022 0.00017 -0.00497 -0.00481 2.00436 D1 0.00296 -0.00001 0.00002 0.01333 0.01336 0.01632 D2 3.13931 -0.00006 -0.00003 -0.00495 -0.00499 3.13431 D3 -3.13739 0.00011 -0.00002 0.02069 0.02069 -3.11670 D4 -0.00104 0.00006 -0.00006 0.00241 0.00234 0.00130 D5 -2.95626 0.00004 0.00380 0.42017 0.42397 -2.53229 D6 0.19260 0.00002 0.00389 0.44420 0.44806 0.64066 D7 0.18033 0.00000 0.00375 0.40275 0.40653 0.58686 D8 -2.95399 -0.00002 0.00384 0.42679 0.43062 -2.52337 D9 3.13998 -0.00005 0.00003 -0.00740 -0.00739 3.13259 D10 -0.00002 0.00004 0.00000 -0.00178 -0.00180 -0.00182 D11 0.00601 -0.00007 0.00012 0.01783 0.01796 0.02397 D12 -3.13399 0.00002 0.00009 0.02345 0.02355 -3.11044 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.662220 0.001800 NO RMS Displacement 0.233140 0.001200 NO Predicted change in Energy=-2.472726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.456516 0.181469 0.092173 2 1 0 4.940159 -0.786965 -0.090385 3 1 0 5.129253 0.974225 0.445033 4 6 0 3.147496 0.367340 -0.094825 5 1 0 2.509990 -0.470590 -0.429139 6 6 0 2.439048 1.611940 0.133024 7 1 0 1.410181 1.492413 0.516835 8 6 0 2.924604 2.829998 -0.116489 9 1 0 2.339615 3.740391 0.067916 10 1 0 3.929084 3.002027 -0.525037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097772 0.000000 3 H 1.097974 1.850464 0.000000 4 C 1.335309 2.132154 2.141755 0.000000 5 H 2.117997 2.473979 3.116441 1.104674 0.000000 6 C 2.473478 3.472782 2.782307 1.450118 2.158237 7 H 3.343511 4.245589 3.755685 2.158282 2.440865 8 C 3.066758 4.140721 2.935930 2.472820 3.341188 9 H 4.140988 5.223489 3.946640 3.472266 4.243636 10 H 2.935078 3.945587 2.548220 2.781643 3.752611 6 7 8 9 10 6 C 0.000000 7 H 1.104611 0.000000 8 C 1.334799 2.117478 0.000000 9 H 2.131767 2.473617 1.097739 0.000000 10 H 2.141400 3.115976 1.097946 1.850185 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.531252 -0.486488 -0.086401 2 1 0 2.609623 -0.427601 0.110454 3 1 0 1.184489 -1.454396 -0.471702 4 6 0 0.714400 0.549174 0.121459 5 1 0 1.118105 1.509643 0.488648 6 6 0 -0.714952 0.548555 -0.123072 7 1 0 -1.120729 1.510565 -0.483692 8 6 0 -1.530606 -0.486970 0.086893 9 1 0 -2.609279 -0.429064 -0.108404 10 1 0 -1.182775 -1.454770 0.471422 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3952292 5.6739131 4.6059552 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9020885482 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.491128747794E-01 A.U. after 12 cycles Convg = 0.4927D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001385659 0.000917934 -0.000355681 2 1 -0.000321206 -0.000059679 0.000077068 3 1 -0.000515026 0.000414798 -0.000428234 4 6 0.002707422 -0.001394374 0.000863864 5 1 -0.000398641 -0.000004602 -0.000216081 6 6 -0.000323676 0.002280008 -0.001387042 7 1 -0.000135522 -0.000351422 0.000570449 8 6 0.000449955 -0.000955464 0.000492669 9 1 -0.000268543 -0.000210172 -0.000100463 10 1 0.000190896 -0.000637027 0.000483449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002707422 RMS 0.000888888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002454341 RMS 0.000807206 Search for a local minimum. Step number 13 out of a maximum of 43 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 12 13 DE= 3.24D-04 DEPred=-2.47D-05 R=-1.31D+01 Trust test=-1.31D+01 RLast= 8.56D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00091 0.00659 0.01518 0.01961 0.02273 Eigenvalues --- 0.02735 0.03657 0.04917 0.15998 0.15999 Eigenvalues --- 0.16026 0.16141 0.16514 0.21279 0.22028 Eigenvalues --- 0.35147 0.37193 0.37226 0.37230 0.37250 Eigenvalues --- 0.39370 0.45487 0.56532 0.723181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-6.63035733D-05. DIIS coeffs: 0.03127 0.96873 Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.10933670 RMS(Int)= 0.00713030 Iteration 2 RMS(Cart)= 0.00993882 RMS(Int)= 0.00004988 Iteration 3 RMS(Cart)= 0.00008333 RMS(Int)= 0.00000604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07449 -0.00010 -0.00004 0.00020 0.00015 2.07464 R2 2.07487 -0.00015 -0.00039 0.00074 0.00035 2.07522 R3 2.52337 -0.00245 -0.00002 -0.00155 -0.00157 2.52179 R4 2.08753 0.00030 0.00074 -0.00147 -0.00073 2.08681 R5 2.74033 0.00016 -0.00091 0.00170 0.00080 2.74112 R6 2.08741 0.00036 0.00083 -0.00163 -0.00080 2.08661 R7 2.52240 -0.00167 0.00036 -0.00125 -0.00089 2.52151 R8 2.07443 -0.00005 -0.00007 0.00042 0.00035 2.07478 R9 2.07482 -0.00011 -0.00036 0.00074 0.00038 2.07520 A1 2.00474 0.00064 0.00202 -0.00565 -0.00363 2.00111 A2 2.13105 0.00005 -0.00206 0.00357 0.00151 2.13256 A3 2.14736 -0.00069 0.00006 0.00207 0.00213 2.14950 A4 2.09732 0.00115 -0.00245 0.00156 -0.00088 2.09644 A5 2.18510 -0.00162 0.00313 -0.00175 0.00139 2.18649 A6 2.00054 0.00048 -0.00058 0.00021 -0.00036 2.00018 A7 2.00068 0.00043 -0.00057 -0.00008 -0.00066 2.00002 A8 2.18477 -0.00156 0.00330 -0.00186 0.00143 2.18620 A9 2.09730 0.00115 -0.00254 0.00213 -0.00041 2.09689 A10 2.13122 0.00005 -0.00224 0.00406 0.00182 2.13304 A11 2.14759 -0.00070 -0.00013 0.00258 0.00245 2.15004 A12 2.00436 0.00065 0.00238 -0.00664 -0.00426 2.00010 D1 0.01632 -0.00029 -0.00660 0.00307 -0.00353 0.01278 D2 3.13431 0.00003 0.00247 0.00377 0.00624 3.14056 D3 -3.11670 -0.00053 -0.01023 0.00501 -0.00522 -3.12193 D4 0.00130 -0.00021 -0.00116 0.00570 0.00455 0.00585 D5 -2.53229 -0.00034 -0.20960 0.00287 -0.20673 -2.73903 D6 0.64066 -0.00091 -0.22151 -0.00409 -0.22559 0.41507 D7 0.58686 -0.00002 -0.20098 0.00355 -0.19744 0.38942 D8 -2.52337 -0.00059 -0.21289 -0.00341 -0.21630 -2.73967 D9 3.13259 0.00011 0.00365 0.00442 0.00808 3.14067 D10 -0.00182 -0.00014 0.00089 0.00433 0.00522 0.00341 D11 0.02397 -0.00047 -0.00888 -0.00286 -0.01175 0.01223 D12 -3.11044 -0.00072 -0.01164 -0.00295 -0.01460 -3.12504 Item Value Threshold Converged? Maximum Force 0.002454 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.316625 0.001800 NO RMS Displacement 0.115754 0.001200 NO Predicted change in Energy=-3.108684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.455162 0.202317 0.048122 2 1 0 4.944677 -0.771953 -0.080162 3 1 0 5.137852 1.031339 0.277483 4 6 0 3.133788 0.353763 -0.060784 5 1 0 2.491832 -0.518856 -0.274993 6 6 0 2.418301 1.605738 0.096374 7 1 0 1.353680 1.495652 0.367835 8 6 0 2.944255 2.820155 -0.073907 9 1 0 2.354736 3.736999 0.057639 10 1 0 3.991664 2.987092 -0.358501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097854 0.000000 3 H 1.098158 1.848537 0.000000 4 C 1.334476 2.132353 2.142384 0.000000 5 H 2.116402 2.473553 3.116049 1.104290 0.000000 6 C 2.474010 3.473782 2.785444 1.450539 2.158060 7 H 3.375519 4.270596 3.813622 2.157872 2.401429 8 C 3.025030 4.111565 2.852228 2.473699 3.375517 9 H 4.111674 5.201676 3.887758 3.473792 4.271035 10 H 2.852218 3.887946 2.354398 2.785500 3.814203 6 7 8 9 10 6 C 0.000000 7 H 1.104187 0.000000 8 C 1.334328 2.116454 0.000000 9 H 2.132560 2.474262 1.097926 0.000000 10 H 2.142550 3.116235 1.098147 1.847990 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.511384 -0.500538 0.059549 2 1 0 -2.599853 -0.442505 -0.071406 3 1 0 -1.133643 -1.498787 0.317934 4 6 0 -0.720863 0.565593 -0.079251 5 1 0 -1.156722 1.550724 -0.322153 6 6 0 0.720992 0.565687 0.079236 7 1 0 1.156430 1.550681 0.322971 8 6 0 1.511288 -0.500386 -0.059879 9 1 0 2.599872 -0.443053 0.071034 10 1 0 1.133719 -1.499192 -0.316307 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9638976 5.8181095 4.6087689 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9772552890 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.488407514740E-01 A.U. after 14 cycles Convg = 0.3744D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796556 0.000246233 0.000062004 2 1 -0.000476978 -0.000154224 0.000075765 3 1 -0.000587042 0.000332721 -0.000259744 4 6 0.000427412 0.000210029 0.000080617 5 1 -0.000360664 -0.000322770 -0.000203083 6 6 0.000450388 0.000075534 -0.000082668 7 1 -0.000530222 -0.000121277 0.000180546 8 6 0.000695818 0.000869266 0.000052526 9 1 -0.000423239 -0.000399453 -0.000072774 10 1 0.000007972 -0.000736058 0.000166812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869266 RMS 0.000395290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000877763 RMS 0.000399975 Search for a local minimum. Step number 14 out of a maximum of 43 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 12 13 14 DE= -2.72D-04 DEPred=-3.11D-04 R= 8.75D-01 SS= 1.41D+00 RLast= 4.24D-01 DXNew= 7.1352D-01 1.2728D+00 Trust test= 8.75D-01 RLast= 4.24D-01 DXMaxT set to 7.14D-01 Eigenvalues --- 0.00092 0.01044 0.01567 0.02097 0.02257 Eigenvalues --- 0.02741 0.03715 0.05777 0.15998 0.16000 Eigenvalues --- 0.16018 0.16074 0.16534 0.20818 0.22019 Eigenvalues --- 0.35299 0.37194 0.37227 0.37230 0.37252 Eigenvalues --- 0.39439 0.45898 0.56666 0.730011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.96873811D-05. DIIS coeffs: 0.28944 -0.07710 0.78766 Iteration 1 RMS(Cart)= 0.10246892 RMS(Int)= 0.00454816 Iteration 2 RMS(Cart)= 0.00666767 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07464 -0.00008 -0.00018 -0.00010 -0.00028 2.07436 R2 2.07522 -0.00017 -0.00087 0.00010 -0.00076 2.07445 R3 2.52179 -0.00032 0.00108 0.00004 0.00112 2.52292 R4 2.08681 0.00050 0.00170 -0.00011 0.00159 2.08840 R5 2.74112 -0.00034 -0.00201 0.00084 -0.00117 2.73995 R6 2.08661 0.00057 0.00190 -0.00012 0.00178 2.08839 R7 2.52151 -0.00015 0.00121 0.00014 0.00134 2.52286 R8 2.07478 -0.00012 -0.00036 -0.00006 -0.00041 2.07437 R9 2.07520 -0.00015 -0.00084 0.00010 -0.00074 2.07445 A1 2.00111 0.00078 0.00580 -0.00033 0.00547 2.00658 A2 2.13256 -0.00021 -0.00435 0.00057 -0.00379 2.12878 A3 2.14950 -0.00058 -0.00143 -0.00025 -0.00167 2.14782 A4 2.09644 0.00050 -0.00328 0.00075 -0.00253 2.09392 A5 2.18649 -0.00080 0.00400 -0.00093 0.00307 2.18956 A6 2.00018 0.00030 -0.00066 0.00015 -0.00051 1.99967 A7 2.00002 0.00031 -0.00043 0.00010 -0.00034 1.99968 A8 2.18620 -0.00075 0.00424 -0.00091 0.00333 2.18953 A9 2.09689 0.00045 -0.00375 0.00079 -0.00296 2.09393 A10 2.13304 -0.00025 -0.00486 0.00063 -0.00423 2.12881 A11 2.15004 -0.00063 -0.00195 -0.00024 -0.00219 2.14785 A12 2.00010 0.00088 0.00681 -0.00039 0.00642 2.00652 D1 0.01278 -0.00017 -0.00801 0.00007 -0.00794 0.00484 D2 3.14056 -0.00010 -0.00051 -0.00292 -0.00342 3.13714 D3 -3.12193 -0.00026 -0.01258 0.00256 -0.01003 -3.13195 D4 0.00585 -0.00018 -0.00508 -0.00043 -0.00550 0.00034 D5 -2.73903 -0.00018 -0.18705 -0.00005 -0.18710 -2.92613 D6 0.41507 -0.00022 -0.19263 0.00216 -0.19047 0.22460 D7 0.38942 -0.00010 -0.17991 -0.00289 -0.18281 0.20662 D8 -2.73967 -0.00015 -0.18549 -0.00068 -0.18618 -2.92584 D9 3.14067 -0.00014 0.00008 -0.00392 -0.00384 3.13683 D10 0.00341 -0.00010 -0.00230 -0.00179 -0.00409 -0.00068 D11 0.01223 -0.00019 -0.00580 -0.00160 -0.00740 0.00483 D12 -3.12504 -0.00015 -0.00818 0.00053 -0.00765 -3.13268 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.295787 0.001800 NO RMS Displacement 0.102269 0.001200 NO Predicted change in Energy=-4.678139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.456804 0.211559 0.008841 2 1 0 4.942304 -0.770130 -0.065571 3 1 0 5.143368 1.060748 0.120959 4 6 0 3.129339 0.348430 -0.030091 5 1 0 2.485209 -0.543367 -0.135507 6 6 0 2.410114 1.603681 0.066496 7 1 0 1.322070 1.498600 0.229051 8 6 0 2.955188 2.818185 -0.034513 9 1 0 2.354088 3.733369 0.043439 10 1 0 4.027463 2.981171 -0.203998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097706 0.000000 3 H 1.097754 1.851306 0.000000 4 C 1.335070 2.130558 2.141618 0.000000 5 H 2.116113 2.468527 3.115248 1.105133 0.000000 6 C 2.475938 3.473385 2.787188 1.449920 2.157837 7 H 3.395810 4.282526 3.847820 2.157838 2.378114 8 C 3.008526 4.101901 2.810851 2.475892 3.395750 9 H 4.101922 5.195407 3.863806 3.473361 4.282487 10 H 2.810763 3.863722 2.244741 2.787148 3.847806 6 7 8 9 10 6 C 0.000000 7 H 1.105127 0.000000 8 C 1.335039 2.116092 0.000000 9 H 2.130550 2.468543 1.097707 0.000000 10 H 2.141603 3.115237 1.097754 1.851273 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.503923 -0.507739 0.032577 2 1 0 -2.597462 -0.441001 -0.035813 3 1 0 -1.109376 -1.522754 0.170930 4 6 0 -0.723664 0.572953 -0.042996 5 1 0 -1.176253 1.572641 -0.173783 6 6 0 0.723698 0.572936 0.043090 7 1 0 1.176323 1.572612 0.173797 8 6 0 1.503895 -0.507748 -0.032705 9 1 0 2.597456 -0.441075 0.035406 10 1 0 1.109274 -1.522833 -0.170328 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7997870 5.8825392 4.6016426 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0062151403 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487860102143E-01 A.U. after 12 cycles Convg = 0.2175D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120263 -0.000003445 0.000039464 2 1 -0.000046891 0.000011531 -0.000034616 3 1 -0.000043076 0.000008227 -0.000030101 4 6 0.000150073 0.000032904 0.000206558 5 1 0.000017362 0.000029155 -0.000063574 6 6 0.000080753 0.000066789 -0.000228123 7 1 0.000032150 0.000001174 0.000056158 8 6 -0.000038950 -0.000057159 0.000022447 9 1 -0.000016161 -0.000045943 0.000030361 10 1 -0.000014998 -0.000043234 0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228123 RMS 0.000075663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000211441 RMS 0.000058620 Search for a local minimum. Step number 15 out of a maximum of 43 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 2 3 4 5 6 7 8 9 10 11 12 14 15 DE= -5.47D-05 DEPred=-4.68D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 3.74D-01 DXNew= 1.2000D+00 1.1220D+00 Trust test= 1.17D+00 RLast= 3.74D-01 DXMaxT set to 1.12D+00 Eigenvalues --- 0.00038 0.00571 0.01797 0.02062 0.02201 Eigenvalues --- 0.02537 0.03047 0.05764 0.15098 0.15969 Eigenvalues --- 0.16000 0.16001 0.16462 0.18456 0.21998 Eigenvalues --- 0.36442 0.37214 0.37218 0.37231 0.37254 Eigenvalues --- 0.40111 0.43282 0.53127 0.824481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.34243900D-07. DIIS coeffs: 0.87254 0.01092 0.01347 0.10306 Iteration 1 RMS(Cart)= 0.00495337 RMS(Int)= 0.00001188 Iteration 2 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07436 -0.00003 0.00001 -0.00003 -0.00002 2.07434 R2 2.07445 -0.00002 -0.00002 -0.00002 -0.00004 2.07441 R3 2.52292 -0.00021 0.00004 -0.00040 -0.00036 2.52256 R4 2.08840 -0.00003 0.00004 0.00009 0.00013 2.08852 R5 2.73995 -0.00010 -0.00013 -0.00002 -0.00015 2.73980 R6 2.08839 -0.00002 0.00004 0.00012 0.00016 2.08855 R7 2.52286 -0.00017 0.00001 -0.00009 -0.00008 2.52278 R8 2.07437 -0.00003 0.00000 0.00000 0.00000 2.07437 R9 2.07445 -0.00002 -0.00002 0.00001 -0.00002 2.07444 A1 2.00658 0.00005 0.00015 0.00061 0.00075 2.00733 A2 2.12878 -0.00003 -0.00012 -0.00014 -0.00026 2.12852 A3 2.14782 -0.00002 -0.00002 -0.00048 -0.00050 2.14732 A4 2.09392 -0.00001 -0.00009 0.00030 0.00022 2.09414 A5 2.18956 0.00002 0.00010 -0.00053 -0.00043 2.18913 A6 1.99967 -0.00001 -0.00001 0.00022 0.00021 1.99988 A7 1.99968 -0.00001 0.00000 0.00015 0.00016 1.99984 A8 2.18953 0.00002 0.00010 -0.00046 -0.00037 2.18917 A9 2.09393 -0.00001 -0.00010 0.00034 0.00023 2.09417 A10 2.12881 -0.00003 -0.00014 -0.00013 -0.00027 2.12855 A11 2.14785 -0.00003 -0.00003 -0.00049 -0.00052 2.14732 A12 2.00652 0.00006 0.00017 0.00061 0.00079 2.00731 D1 0.00484 0.00000 0.00005 -0.00076 -0.00071 0.00413 D2 3.13714 0.00006 0.00022 -0.00124 -0.00102 3.13612 D3 -3.13195 -0.00005 -0.00025 0.00080 0.00056 -3.13140 D4 0.00034 0.00000 -0.00007 0.00033 0.00026 0.00060 D5 -2.92613 0.00001 0.00424 0.00692 0.01116 -2.91496 D6 0.22460 -0.00005 0.00439 0.00312 0.00750 0.23211 D7 0.20662 0.00007 0.00441 0.00646 0.01087 0.21749 D8 -2.92584 0.00001 0.00455 0.00266 0.00722 -2.91863 D9 3.13683 0.00005 0.00031 0.00120 0.00151 3.13834 D10 -0.00068 0.00003 0.00010 0.00182 0.00192 0.00123 D11 0.00483 -0.00001 0.00046 -0.00279 -0.00233 0.00250 D12 -3.13268 -0.00003 0.00025 -0.00217 -0.00192 -3.13461 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.014365 0.001800 NO RMS Displacement 0.004954 0.001200 NO Predicted change in Energy=-4.679086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.456586 0.211770 0.010413 2 1 0 4.942148 -0.769794 -0.065064 3 1 0 5.142232 1.060941 0.127937 4 6 0 3.129420 0.348596 -0.032157 5 1 0 2.485493 -0.542839 -0.142464 6 6 0 2.410315 1.603645 0.066707 7 1 0 1.323315 1.498564 0.236652 8 6 0 2.955213 2.818005 -0.036411 9 1 0 2.354503 3.733160 0.044840 10 1 0 4.026723 2.980196 -0.211345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097695 0.000000 3 H 1.097731 1.851721 0.000000 4 C 1.334879 2.130226 2.141139 0.000000 5 H 2.116132 2.468330 3.115042 1.105199 0.000000 6 C 2.475421 3.472859 2.785973 1.449839 2.157961 7 H 3.394762 4.281639 3.845447 2.157939 2.379435 8 C 3.008118 4.101345 2.810220 2.475550 3.395167 9 H 4.101234 5.194668 3.862524 3.472995 4.282103 10 H 2.810363 3.862878 2.245665 2.786141 3.846025 6 7 8 9 10 6 C 0.000000 7 H 1.105211 0.000000 8 C 1.334998 2.116266 0.000000 9 H 2.130359 2.468514 1.097708 0.000000 10 H 2.141258 3.115181 1.097744 1.851731 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.503601 -0.507713 0.033862 2 1 0 -2.597053 -0.441197 -0.035943 3 1 0 -1.108534 -1.521771 0.177462 4 6 0 -0.723623 0.572727 -0.044792 5 1 0 -1.176075 1.571915 -0.180351 6 6 0 0.723491 0.572874 0.044065 7 1 0 1.175515 1.571860 0.182604 8 6 0 1.503755 -0.507559 -0.033862 9 1 0 2.597090 -0.441039 0.037947 10 1 0 1.108923 -1.521738 -0.177358 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8016979 5.8835489 4.6036343 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0097243917 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487858744616E-01 A.U. after 10 cycles Convg = 0.2006D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083285 -0.000071279 0.000120837 2 1 0.000010325 0.000033833 -0.000063148 3 1 0.000025027 -0.000012967 -0.000056448 4 6 -0.000126069 -0.000066576 0.000085218 5 1 0.000032473 0.000070861 -0.000057278 6 6 -0.000030577 0.000088665 0.000105002 7 1 0.000072452 0.000001579 -0.000084500 8 6 -0.000078087 -0.000039776 -0.000050208 9 1 0.000032439 -0.000024187 0.000017203 10 1 -0.000021270 0.000019848 -0.000016677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126069 RMS 0.000062784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000123159 RMS 0.000051152 Search for a local minimum. Step number 16 out of a maximum of 43 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 2 3 4 5 6 7 8 9 10 11 12 14 15 16 DE= -1.36D-07 DEPred=-4.68D-07 R= 2.90D-01 Trust test= 2.90D-01 RLast= 1.93D-02 DXMaxT set to 1.12D+00 Eigenvalues --- 0.00033 0.01193 0.01973 0.02027 0.02325 Eigenvalues --- 0.02902 0.03354 0.06462 0.14320 0.16000 Eigenvalues --- 0.16000 0.16007 0.16490 0.19324 0.22001 Eigenvalues --- 0.34047 0.35802 0.37224 0.37230 0.37260 Eigenvalues --- 0.37358 0.39590 0.54798 0.739601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.70487997D-07. DIIS coeffs: 0.42501 0.30118 0.05409 -0.00008 0.21981 Iteration 1 RMS(Cart)= 0.00085063 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07434 -0.00002 0.00004 -0.00009 -0.00005 2.07429 R2 2.07441 0.00000 -0.00001 -0.00003 -0.00004 2.07437 R3 2.52256 0.00012 0.00024 -0.00011 0.00013 2.52268 R4 2.08852 -0.00007 -0.00002 -0.00012 -0.00014 2.08838 R5 2.73980 0.00005 -0.00017 0.00018 0.00001 2.73981 R6 2.08855 -0.00008 -0.00003 -0.00013 -0.00016 2.08839 R7 2.52278 -0.00006 0.00003 -0.00010 -0.00007 2.52271 R8 2.07437 -0.00004 0.00001 -0.00008 -0.00008 2.07429 R9 2.07444 -0.00002 -0.00003 -0.00003 -0.00006 2.07438 A1 2.00733 -0.00003 -0.00023 0.00007 -0.00016 2.00716 A2 2.12852 0.00001 -0.00006 0.00003 -0.00003 2.12849 A3 2.14732 0.00003 0.00030 -0.00010 0.00020 2.14752 A4 2.09414 -0.00003 -0.00033 0.00017 -0.00016 2.09397 A5 2.18913 0.00009 0.00049 -0.00019 0.00031 2.18944 A6 1.99988 -0.00006 -0.00016 0.00003 -0.00013 1.99975 A7 1.99984 -0.00005 -0.00010 0.00001 -0.00010 1.99974 A8 2.18917 0.00008 0.00045 -0.00018 0.00028 2.18945 A9 2.09417 -0.00003 -0.00036 0.00017 -0.00019 2.09397 A10 2.12855 0.00000 -0.00008 0.00004 -0.00004 2.12850 A11 2.14732 0.00002 0.00030 -0.00012 0.00019 2.14751 A12 2.00731 -0.00002 -0.00022 0.00007 -0.00014 2.00716 D1 0.00413 0.00003 0.00043 -0.00029 0.00014 0.00427 D2 3.13612 0.00009 0.00125 0.00068 0.00193 3.13805 D3 -3.13140 -0.00008 -0.00097 -0.00078 -0.00175 -3.13315 D4 0.00060 -0.00002 -0.00015 0.00019 0.00003 0.00063 D5 -2.91496 -0.00005 -0.00295 0.00060 -0.00235 -2.91732 D6 0.23211 0.00000 -0.00108 0.00073 -0.00035 0.23176 D7 0.21749 0.00001 -0.00217 0.00152 -0.00065 0.21684 D8 -2.91863 0.00006 -0.00030 0.00165 0.00135 -2.91728 D9 3.13834 -0.00001 0.00003 -0.00058 -0.00054 3.13779 D10 0.00123 -0.00001 -0.00073 0.00012 -0.00062 0.00061 D11 0.00250 0.00005 0.00200 -0.00044 0.00156 0.00405 D12 -3.13461 0.00005 0.00123 0.00025 0.00148 -3.13313 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002030 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-4.443610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.456750 0.211442 0.010871 2 1 0 4.942014 -0.770123 -0.066080 3 1 0 5.142865 1.060318 0.127567 4 6 0 3.129536 0.348646 -0.031083 5 1 0 2.485545 -0.542544 -0.142237 6 6 0 2.410466 1.603751 0.067397 7 1 0 1.323283 1.498639 0.235591 8 6 0 2.955017 2.818182 -0.036273 9 1 0 2.353991 3.733144 0.044259 10 1 0 4.026481 2.980791 -0.210904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097667 0.000000 3 H 1.097709 1.851582 0.000000 4 C 1.334946 2.130246 2.141295 0.000000 5 H 2.116030 2.468164 3.115014 1.105124 0.000000 6 C 2.475681 3.473014 2.786565 1.449844 2.157815 7 H 3.394995 4.281764 3.846168 2.157811 2.379083 8 C 3.008740 4.101826 2.811336 2.475700 3.395012 9 H 4.101840 5.195137 3.863775 3.473035 4.281774 10 H 2.811336 3.863746 2.247019 2.786581 3.846178 6 7 8 9 10 6 C 0.000000 7 H 1.105127 0.000000 8 C 1.334963 2.116048 0.000000 9 H 2.130267 2.468194 1.097667 0.000000 10 H 2.141307 3.115030 1.097713 1.851584 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.503983 -0.507554 0.033904 2 1 0 -2.597287 -0.440768 -0.037493 3 1 0 -1.109486 -1.521891 0.176934 4 6 0 -0.723574 0.572691 -0.044292 5 1 0 -1.175713 1.571788 -0.180947 6 6 0 0.723560 0.572696 0.044308 7 1 0 1.175688 1.571808 0.180920 8 6 0 1.503994 -0.507551 -0.033885 9 1 0 2.597312 -0.440736 0.037276 10 1 0 1.109499 -1.521895 -0.176897 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8070507 5.8816858 4.6026783 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0082187764 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487854679203E-01 A.U. after 9 cycles Convg = 0.2183D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016776 -0.000018359 0.000006312 2 1 0.000008154 0.000003753 -0.000005023 3 1 0.000008517 0.000006399 0.000002434 4 6 0.000009422 -0.000016642 0.000010235 5 1 -0.000002490 0.000018606 -0.000001705 6 6 -0.000007328 0.000036317 -0.000007402 7 1 0.000017193 -0.000009627 0.000000476 8 6 -0.000032650 -0.000027147 -0.000020405 9 1 0.000008633 0.000003264 0.000013640 10 1 0.000007324 0.000003435 0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036317 RMS 0.000014240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024998 RMS 0.000009833 Search for a local minimum. Step number 17 out of a maximum of 43 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 2 3 4 5 6 7 8 9 10 11 12 14 15 16 17 DE= -4.07D-07 DEPred=-4.44D-07 R= 9.15D-01 Trust test= 9.15D-01 RLast= 4.53D-03 DXMaxT set to 1.12D+00 Eigenvalues --- 0.00052 0.01425 0.01892 0.02020 0.02374 Eigenvalues --- 0.03044 0.04298 0.07073 0.12596 0.15372 Eigenvalues --- 0.16000 0.16004 0.16021 0.16476 0.22001 Eigenvalues --- 0.30043 0.35937 0.37200 0.37230 0.37248 Eigenvalues --- 0.37254 0.40149 0.54659 0.748871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.26183295D-08. DIIS coeffs: 1.04686 0.02105 -0.09001 0.01839 0.00371 Iteration 1 RMS(Cart)= 0.00317165 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 R2 2.07437 0.00001 0.00001 0.00003 0.00004 2.07441 R3 2.52268 0.00000 -0.00004 0.00001 -0.00003 2.52265 R4 2.08838 -0.00001 -0.00003 -0.00002 -0.00005 2.08833 R5 2.73981 0.00001 0.00001 0.00007 0.00008 2.73989 R6 2.08839 -0.00002 -0.00003 -0.00003 -0.00006 2.08833 R7 2.52271 -0.00002 -0.00003 -0.00004 -0.00007 2.52264 R8 2.07429 0.00000 0.00000 -0.00001 0.00000 2.07429 R9 2.07438 0.00001 0.00001 0.00002 0.00003 2.07441 A1 2.00716 -0.00001 -0.00006 0.00002 -0.00005 2.00712 A2 2.12849 0.00001 0.00006 0.00007 0.00013 2.12862 A3 2.14752 0.00000 0.00000 -0.00009 -0.00008 2.14744 A4 2.09397 0.00001 0.00007 0.00015 0.00021 2.09419 A5 2.18944 0.00001 -0.00009 -0.00006 -0.00015 2.18929 A6 1.99975 -0.00002 0.00002 -0.00008 -0.00006 1.99969 A7 1.99974 -0.00002 0.00002 -0.00006 -0.00005 1.99969 A8 2.18945 0.00001 -0.00009 -0.00007 -0.00016 2.18928 A9 2.09397 0.00001 0.00007 0.00014 0.00021 2.09419 A10 2.12850 0.00001 0.00007 0.00006 0.00012 2.12862 A11 2.14751 0.00000 0.00001 -0.00009 -0.00008 2.14744 A12 2.00716 -0.00001 -0.00008 0.00003 -0.00004 2.00712 D1 0.00427 0.00000 0.00015 0.00002 0.00017 0.00443 D2 3.13805 0.00001 0.00007 0.00002 0.00009 3.13814 D3 -3.13315 0.00000 0.00020 -0.00007 0.00013 -3.13302 D4 0.00063 0.00000 0.00012 -0.00007 0.00005 0.00069 D5 -2.91732 0.00001 0.00555 0.00036 0.00591 -2.91141 D6 0.23176 0.00000 0.00554 0.00042 0.00596 0.23771 D7 0.21684 0.00001 0.00548 0.00036 0.00584 0.22267 D8 -2.91728 0.00000 0.00547 0.00042 0.00589 -2.91139 D9 3.13779 0.00001 0.00013 0.00017 0.00030 3.13810 D10 0.00061 0.00000 0.00017 -0.00022 -0.00005 0.00056 D11 0.00405 0.00001 0.00012 0.00024 0.00036 0.00441 D12 -3.13313 0.00000 0.00016 -0.00016 0.00000 -3.13312 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009113 0.001800 NO RMS Displacement 0.003172 0.001200 NO Predicted change in Energy=-7.999723D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.456698 0.211308 0.012117 2 1 0 4.942158 -0.770026 -0.066508 3 1 0 5.142597 1.059886 0.132389 4 6 0 3.129595 0.348738 -0.032047 5 1 0 2.485568 -0.541952 -0.146671 6 6 0 2.410611 1.603793 0.068312 7 1 0 1.324024 1.498505 0.240009 8 6 0 2.954795 2.818152 -0.037587 9 1 0 2.354179 3.733216 0.044797 10 1 0 4.025721 2.980625 -0.215704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097666 0.000000 3 H 1.097728 1.851571 0.000000 4 C 1.334931 2.130306 2.141249 0.000000 5 H 2.116122 2.468457 3.115055 1.105097 0.000000 6 C 2.475609 3.473028 2.786340 1.449887 2.157790 7 H 3.394475 4.281481 3.845188 2.157792 2.379532 8 C 3.008957 4.101887 2.811916 2.475600 3.394462 9 H 4.101889 5.195115 3.863890 3.473020 4.281470 10 H 2.811895 3.863871 2.248959 2.786324 3.845177 6 7 8 9 10 6 C 0.000000 7 H 1.105096 0.000000 8 C 1.334923 2.116114 0.000000 9 H 2.130301 2.468453 1.097665 0.000000 10 H 2.141241 3.115047 1.097728 1.851569 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.504079 -0.507404 0.034792 2 1 0 -2.597274 -0.440940 -0.038545 3 1 0 -1.109756 -1.521306 0.181491 4 6 0 -0.723515 0.572561 -0.045417 5 1 0 -1.175181 1.571345 -0.185655 6 6 0 0.723523 0.572557 0.045426 7 1 0 1.175200 1.571335 0.185665 8 6 0 1.504073 -0.507408 -0.034806 9 1 0 2.597270 -0.440956 0.038491 10 1 0 1.109730 -1.521315 -0.181415 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8092526 5.8807332 4.6031092 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0081457074 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487853729377E-01 A.U. after 9 cycles Convg = 0.8115D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000392 -0.000008375 -0.000001380 2 1 -0.000000666 0.000001551 0.000000792 3 1 0.000000233 0.000002869 0.000002873 4 6 0.000000385 0.000004992 -0.000002290 5 1 -0.000002555 0.000001563 0.000000216 6 6 0.000001464 -0.000011727 0.000002020 7 1 -0.000000878 -0.000003697 -0.000001381 8 6 -0.000001150 0.000014302 0.000007242 9 1 0.000000378 -0.000000575 -0.000001256 10 1 0.000002397 -0.000000902 -0.000006837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014302 RMS 0.000004492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012397 RMS 0.000003804 Search for a local minimum. Step number 18 out of a maximum of 43 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 2 3 4 5 6 7 8 9 10 11 12 14 15 16 17 18 DE= -9.50D-08 DEPred=-8.00D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.18D-02 DXMaxT set to 1.12D+00 Eigenvalues --- 0.00029 0.01785 0.01978 0.02112 0.02467 Eigenvalues --- 0.03289 0.04830 0.06803 0.13327 0.15988 Eigenvalues --- 0.16000 0.16007 0.16483 0.17202 0.22011 Eigenvalues --- 0.32016 0.36517 0.37173 0.37231 0.37254 Eigenvalues --- 0.37279 0.40778 0.55367 0.743041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.67649 0.36718 0.01604 -0.07938 0.01966 Iteration 1 RMS(Cart)= 0.00205158 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07429 0.00000 0.00000 -0.00002 -0.00002 2.07427 R2 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 R3 2.52265 0.00000 -0.00003 0.00004 0.00001 2.52267 R4 2.08833 0.00000 -0.00001 0.00003 0.00002 2.08835 R5 2.73989 0.00000 -0.00001 0.00004 0.00003 2.73992 R6 2.08833 0.00000 -0.00001 0.00003 0.00002 2.08835 R7 2.52264 0.00001 -0.00001 0.00003 0.00002 2.52266 R8 2.07429 0.00000 0.00001 -0.00002 -0.00002 2.07427 R9 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A1 2.00712 0.00000 -0.00006 0.00022 0.00017 2.00729 A2 2.12862 0.00000 0.00002 -0.00004 -0.00002 2.12860 A3 2.14744 0.00000 0.00004 -0.00019 -0.00015 2.14729 A4 2.09419 0.00000 -0.00001 0.00012 0.00011 2.09429 A5 2.18929 0.00001 -0.00002 -0.00009 -0.00011 2.18918 A6 1.99969 -0.00001 0.00004 -0.00003 0.00000 1.99969 A7 1.99969 -0.00001 0.00003 -0.00002 0.00001 1.99970 A8 2.18928 0.00001 -0.00002 -0.00008 -0.00010 2.18918 A9 2.09419 0.00000 0.00000 0.00010 0.00010 2.09428 A10 2.12862 0.00000 0.00003 -0.00006 -0.00003 2.12859 A11 2.14744 0.00000 0.00004 -0.00020 -0.00016 2.14728 A12 2.00712 0.00000 -0.00007 0.00026 0.00019 2.00731 D1 0.00443 0.00000 0.00007 -0.00010 -0.00003 0.00440 D2 3.13814 0.00000 0.00006 -0.00019 -0.00013 3.13801 D3 -3.13302 0.00000 0.00011 -0.00010 0.00001 -3.13301 D4 0.00069 0.00000 0.00011 -0.00020 -0.00009 0.00060 D5 -2.91141 0.00000 0.00233 0.00140 0.00373 -2.90768 D6 0.23771 0.00000 0.00225 0.00172 0.00397 0.24168 D7 0.22267 0.00000 0.00233 0.00131 0.00364 0.22631 D8 -2.91139 0.00000 0.00225 0.00162 0.00387 -2.90752 D9 3.13810 0.00000 0.00004 -0.00028 -0.00024 3.13786 D10 0.00056 0.00000 0.00018 -0.00018 0.00000 0.00057 D11 0.00441 0.00000 -0.00004 0.00005 0.00001 0.00442 D12 -3.13312 0.00001 0.00010 0.00015 0.00025 -3.13287 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005850 0.001800 NO RMS Displacement 0.002052 0.001200 NO Predicted change in Energy=-3.173219D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.456703 0.211227 0.012896 2 1 0 4.942174 -0.770011 -0.066748 3 1 0 5.142378 1.059657 0.135468 4 6 0 3.129658 0.348816 -0.032691 5 1 0 2.485619 -0.541577 -0.149616 6 6 0 2.410752 1.603825 0.069020 7 1 0 1.324506 1.498454 0.242882 8 6 0 2.954700 2.818179 -0.038304 9 1 0 2.354198 3.733223 0.045000 10 1 0 4.025258 2.980453 -0.218800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097658 0.000000 3 H 1.097728 1.851664 0.000000 4 C 1.334937 2.130293 2.141171 0.000000 5 H 2.116198 2.468544 3.115059 1.105105 0.000000 6 C 2.475560 3.472986 2.786094 1.449903 2.157813 7 H 3.394187 4.281276 3.844506 2.157819 2.379909 8 C 3.009125 4.101947 2.812212 2.475560 3.394170 9 H 4.101953 5.195116 3.863948 3.472980 4.281246 10 H 2.812195 3.863915 2.250094 2.786082 3.844473 6 7 8 9 10 6 C 0.000000 7 H 1.105107 0.000000 8 C 1.334936 2.116193 0.000000 9 H 2.130285 2.468525 1.097656 0.000000 10 H 2.141163 3.115050 1.097728 1.851674 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.504150 -0.507327 -0.035357 2 1 0 2.597264 -0.440951 0.039138 3 1 0 1.109846 -1.520894 -0.184401 4 6 0 0.723476 0.572469 0.046175 5 1 0 1.174878 1.571048 0.188771 6 6 0 -0.723481 0.572461 -0.046208 7 1 0 -1.174909 1.571048 -0.188674 8 6 0 -1.504145 -0.507338 0.035353 9 1 0 -2.597265 -0.440947 -0.039009 10 1 0 -1.109819 -1.520896 0.184397 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8106266 5.8800582 4.6033649 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079805709 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487853492935E-01 A.U. after 14 cycles Convg = 0.2928D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028919 -0.000001729 -0.000004068 2 1 0.000007878 0.000004123 -0.000000485 3 1 0.000009346 -0.000003542 0.000004904 4 6 0.000002935 0.000002316 0.000002482 5 1 0.000004396 0.000007508 0.000004382 6 6 -0.000001292 -0.000001576 -0.000009103 7 1 0.000010050 -0.000000856 0.000000514 8 6 -0.000014881 -0.000024433 -0.000001046 9 1 0.000008664 0.000006736 0.000003721 10 1 0.000001824 0.000011453 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028919 RMS 0.000009043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014758 RMS 0.000006188 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 14 15 16 17 18 19 DE= -2.36D-08 DEPred=-3.17D-08 R= 7.45D-01 Trust test= 7.45D-01 RLast= 7.63D-03 DXMaxT set to 1.12D+00 Eigenvalues --- 0.00030 0.01877 0.01964 0.02252 0.02548 Eigenvalues --- 0.03636 0.04813 0.08282 0.12839 0.15997 Eigenvalues --- 0.16000 0.16014 0.16480 0.18778 0.22015 Eigenvalues --- 0.32526 0.36778 0.37136 0.37232 0.37253 Eigenvalues --- 0.37281 0.41179 0.55634 0.756401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.84580 0.72184 -0.58519 0.01455 0.00300 Iteration 1 RMS(Cart)= 0.00176651 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 R2 2.07441 0.00000 0.00002 0.00000 0.00002 2.07443 R3 2.52267 -0.00001 -0.00002 -0.00002 -0.00004 2.52262 R4 2.08835 -0.00001 -0.00003 -0.00001 -0.00004 2.08831 R5 2.73992 -0.00001 0.00004 -0.00004 0.00000 2.73992 R6 2.08835 -0.00001 -0.00003 0.00000 -0.00004 2.08831 R7 2.52266 -0.00001 -0.00004 0.00001 -0.00003 2.52263 R8 2.07427 0.00000 0.00000 0.00000 0.00001 2.07427 R9 2.07441 0.00000 0.00002 0.00000 0.00002 2.07443 A1 2.00729 -0.00001 -0.00005 -0.00007 -0.00012 2.00717 A2 2.12860 0.00001 0.00008 0.00002 0.00010 2.12870 A3 2.14729 0.00001 -0.00003 0.00005 0.00002 2.14731 A4 2.09429 0.00000 0.00011 -0.00003 0.00008 2.09437 A5 2.18918 0.00001 -0.00007 0.00001 -0.00007 2.18911 A6 1.99969 0.00000 -0.00003 0.00002 -0.00001 1.99968 A7 1.99970 0.00000 -0.00003 0.00000 -0.00002 1.99967 A8 2.18918 0.00000 -0.00008 0.00001 -0.00007 2.18911 A9 2.09428 0.00000 0.00011 -0.00002 0.00009 2.09437 A10 2.12859 0.00001 0.00008 0.00003 0.00011 2.12870 A11 2.14728 0.00001 -0.00002 0.00006 0.00004 2.14732 A12 2.00731 -0.00001 -0.00005 -0.00009 -0.00015 2.00716 D1 0.00440 0.00000 0.00010 0.00004 0.00014 0.00454 D2 3.13801 0.00000 0.00004 0.00001 0.00005 3.13806 D3 -3.13301 0.00001 0.00010 0.00011 0.00021 -3.13280 D4 0.00060 0.00000 0.00004 0.00008 0.00012 0.00072 D5 -2.90768 0.00000 0.00278 0.00049 0.00327 -2.90441 D6 0.24168 0.00000 0.00275 0.00045 0.00320 0.24488 D7 0.22631 0.00000 0.00273 0.00046 0.00319 0.22950 D8 -2.90752 0.00000 0.00270 0.00042 0.00312 -2.90440 D9 3.13786 0.00001 0.00021 -0.00002 0.00019 3.13805 D10 0.00057 0.00000 -0.00003 0.00025 0.00022 0.00079 D11 0.00442 0.00000 0.00018 -0.00006 0.00012 0.00454 D12 -3.13287 0.00000 -0.00006 0.00021 0.00015 -3.13272 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005181 0.001800 NO RMS Displacement 0.001767 0.001200 NO Predicted change in Energy=-1.746793D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.456654 0.211135 0.013569 2 1 0 4.942244 -0.769970 -0.066984 3 1 0 5.142273 1.059326 0.138187 4 6 0 3.129691 0.348875 -0.033240 5 1 0 2.485654 -0.541250 -0.152025 6 6 0 2.410841 1.603834 0.069489 7 1 0 1.324938 1.498366 0.245291 8 6 0 2.954565 2.818168 -0.038982 9 1 0 2.354306 3.733282 0.045342 10 1 0 4.024780 2.980479 -0.221541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097658 0.000000 3 H 1.097740 1.851602 0.000000 4 C 1.334914 2.130329 2.141172 0.000000 5 H 2.116210 2.468680 3.115075 1.105086 0.000000 6 C 2.475497 3.472977 2.786024 1.449903 2.157788 7 H 3.393862 4.281094 3.843992 2.157786 2.380159 8 C 3.009262 4.101998 2.812647 2.475502 3.393869 9 H 4.102000 5.195125 3.864120 3.472983 4.281102 10 H 2.812660 3.864129 2.251449 2.786033 3.843997 6 7 8 9 10 6 C 0.000000 7 H 1.105086 0.000000 8 C 1.334919 2.116216 0.000000 9 H 2.130336 2.468689 1.097659 0.000000 10 H 2.141179 3.115082 1.097740 1.851601 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.504203 -0.507239 -0.035836 2 1 0 2.597257 -0.441065 0.039707 3 1 0 1.110079 -1.520580 -0.186963 4 6 0 0.723442 0.572381 0.046797 5 1 0 1.174611 1.570770 0.191299 6 6 0 -0.723437 0.572384 -0.046796 7 1 0 -1.174599 1.570779 -0.191282 8 6 0 -1.504206 -0.507237 0.035825 9 1 0 -2.597261 -0.441057 -0.039709 10 1 0 -1.110094 -1.520576 0.187006 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8122418 5.8794669 4.6035972 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079207761 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487853389578E-01 A.U. after 9 cycles Convg = 0.3239D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010436 0.000000560 -0.000000899 2 1 -0.000000659 -0.000001225 0.000001333 3 1 -0.000000982 0.000000573 0.000000621 4 6 -0.000006390 0.000001805 -0.000007184 5 1 -0.000000691 -0.000004038 0.000001400 6 6 0.000001499 0.000000710 0.000007047 7 1 -0.000003527 0.000002099 -0.000000008 8 6 0.000001475 0.000002233 -0.000005025 9 1 -0.000001178 -0.000000951 0.000000204 10 1 0.000000017 -0.000001765 0.000002512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010436 RMS 0.000003383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008789 RMS 0.000002430 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 14 15 16 17 18 19 20 DE= -1.03D-08 DEPred=-1.75D-08 R= 5.92D-01 Trust test= 5.92D-01 RLast= 6.41D-03 DXMaxT set to 1.12D+00 Eigenvalues --- 0.00030 0.01938 0.02080 0.02395 0.02633 Eigenvalues --- 0.03775 0.04831 0.07983 0.13155 0.15998 Eigenvalues --- 0.16000 0.16015 0.16484 0.20320 0.22019 Eigenvalues --- 0.33583 0.36984 0.37110 0.37233 0.37253 Eigenvalues --- 0.37276 0.42002 0.55911 0.775091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.73760 0.23444 0.10215 -0.08630 0.01211 Iteration 1 RMS(Cart)= 0.00024382 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 R2 2.07443 0.00000 0.00000 0.00000 0.00000 2.07442 R3 2.52262 0.00001 0.00001 0.00001 0.00001 2.52264 R4 2.08831 0.00000 0.00001 0.00000 0.00001 2.08832 R5 2.73992 0.00000 0.00001 0.00000 0.00000 2.73992 R6 2.08831 0.00000 0.00001 0.00000 0.00001 2.08832 R7 2.52263 0.00000 0.00000 0.00000 0.00000 2.52263 R8 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 R9 2.07443 0.00000 0.00000 0.00000 0.00000 2.07442 A1 2.00717 0.00000 0.00003 -0.00001 0.00002 2.00718 A2 2.12870 0.00000 -0.00002 0.00000 -0.00002 2.12868 A3 2.14731 0.00000 -0.00001 0.00001 0.00000 2.14731 A4 2.09437 0.00000 -0.00001 -0.00001 -0.00002 2.09435 A5 2.18911 0.00000 0.00001 0.00000 0.00000 2.18911 A6 1.99968 0.00000 0.00000 0.00001 0.00002 1.99969 A7 1.99967 0.00000 0.00000 0.00002 0.00002 1.99969 A8 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A9 2.09437 0.00000 -0.00001 -0.00001 -0.00002 2.09435 A10 2.12870 0.00000 -0.00002 0.00000 -0.00002 2.12868 A11 2.14732 0.00000 -0.00001 0.00001 -0.00001 2.14731 A12 2.00716 0.00000 0.00003 -0.00001 0.00002 2.00719 D1 0.00454 0.00000 -0.00003 0.00002 0.00000 0.00454 D2 3.13806 0.00000 -0.00003 -0.00002 -0.00004 3.13801 D3 -3.13280 0.00000 -0.00003 0.00004 0.00001 -3.13278 D4 0.00072 0.00000 -0.00003 0.00000 -0.00003 0.00069 D5 -2.90441 0.00000 -0.00050 0.00007 -0.00043 -2.90484 D6 0.24488 0.00000 -0.00050 0.00011 -0.00039 0.24449 D7 0.22950 0.00000 -0.00050 0.00003 -0.00047 0.22903 D8 -2.90440 0.00000 -0.00051 0.00007 -0.00043 -2.90483 D9 3.13805 0.00000 -0.00001 -0.00002 -0.00003 3.13802 D10 0.00079 0.00000 -0.00006 -0.00005 -0.00011 0.00068 D11 0.00454 0.00000 -0.00002 0.00003 0.00001 0.00454 D12 -3.13272 0.00000 -0.00006 0.00000 -0.00007 -3.13279 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-8.596502D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3349 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1051 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3349 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.0022 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9653 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0321 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9986 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4269 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.573 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5729 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.4269 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9988 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.9654 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0322 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.0019 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2602 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.7975 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4961 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0412 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -166.4102 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 14.0307 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 13.1492 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -166.4099 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.7969 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0453 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.2599 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.456654 0.211135 0.013569 2 1 0 4.942244 -0.769970 -0.066984 3 1 0 5.142273 1.059326 0.138187 4 6 0 3.129691 0.348875 -0.033240 5 1 0 2.485654 -0.541250 -0.152025 6 6 0 2.410841 1.603834 0.069489 7 1 0 1.324938 1.498366 0.245291 8 6 0 2.954565 2.818168 -0.038982 9 1 0 2.354306 3.733282 0.045342 10 1 0 4.024780 2.980479 -0.221541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097658 0.000000 3 H 1.097740 1.851602 0.000000 4 C 1.334914 2.130329 2.141172 0.000000 5 H 2.116210 2.468680 3.115075 1.105086 0.000000 6 C 2.475497 3.472977 2.786024 1.449903 2.157788 7 H 3.393862 4.281094 3.843992 2.157786 2.380159 8 C 3.009262 4.101998 2.812647 2.475502 3.393869 9 H 4.102000 5.195125 3.864120 3.472983 4.281102 10 H 2.812660 3.864129 2.251449 2.786033 3.843997 6 7 8 9 10 6 C 0.000000 7 H 1.105086 0.000000 8 C 1.334919 2.116216 0.000000 9 H 2.130336 2.468689 1.097659 0.000000 10 H 2.141179 3.115082 1.097740 1.851601 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.504203 -0.507239 -0.035836 2 1 0 2.597257 -0.441065 0.039707 3 1 0 1.110079 -1.520580 -0.186963 4 6 0 0.723442 0.572381 0.046797 5 1 0 1.174611 1.570770 0.191299 6 6 0 -0.723437 0.572384 -0.046796 7 1 0 -1.174599 1.570779 -0.191282 8 6 0 -1.504206 -0.507237 0.035825 9 1 0 -2.597261 -0.441057 -0.039709 10 1 0 -1.110094 -1.520576 0.187006 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8122418 5.8794669 4.6035972 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32748 -1.12530 -0.88742 -0.70175 -0.61902 Alpha occ. eigenvalues -- -0.55059 -0.51615 -0.45260 -0.43704 -0.43595 Alpha occ. eigenvalues -- -0.34456 Alpha virt. eigenvalues -- 0.01797 0.08356 0.14490 0.14595 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18992 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21956 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.32748 -1.12530 -0.88742 -0.70175 -0.61902 1 1 C 1S 0.37542 -0.49931 0.40435 -0.25467 0.04027 2 1PX -0.10102 0.03144 0.08113 -0.13261 0.33732 3 1PY 0.09847 -0.10015 -0.10828 0.30054 0.14763 4 1PZ 0.00664 -0.00829 -0.00410 0.03548 0.02762 5 2 H 1S 0.10634 -0.18491 0.20864 -0.19258 0.25325 6 3 H 1S 0.12700 -0.15202 0.21776 -0.25357 -0.16127 7 4 C 1S 0.52506 -0.33921 -0.30514 0.33819 0.00057 8 1PX -0.05869 -0.20151 0.23570 0.16239 0.30752 9 1PY -0.08902 0.10698 -0.21597 0.11841 0.31267 10 1PZ -0.01211 0.00558 -0.00139 0.03781 0.03493 11 5 H 1S 0.15646 -0.12310 -0.17865 0.26153 0.27990 12 6 C 1S 0.52505 0.33922 -0.30514 -0.33819 0.00058 13 1PX 0.05870 -0.20151 -0.23570 0.16239 -0.30752 14 1PY -0.08902 -0.10698 -0.21597 -0.11840 0.31267 15 1PZ 0.01211 0.00558 0.00139 0.03781 -0.03493 16 7 H 1S 0.15645 0.12310 -0.17865 -0.26152 0.27990 17 8 C 1S 0.37542 0.49931 0.40436 0.25467 0.04026 18 1PX 0.10102 0.03144 -0.08114 -0.13262 -0.33731 19 1PY 0.09847 0.10015 -0.10828 -0.30054 0.14763 20 1PZ -0.00664 -0.00829 0.00411 0.03549 -0.02762 21 9 H 1S 0.10634 0.18491 0.20864 0.19258 0.25325 22 10 H 1S 0.12699 0.15203 0.21776 0.25357 -0.16127 6 7 8 9 10 O O O O O Eigenvalues -- -0.55059 -0.51615 -0.45260 -0.43704 -0.43595 1 1 C 1S -0.02699 -0.02776 0.02352 0.00106 0.02957 2 1PX -0.14362 0.46306 0.12377 0.30834 -0.03729 3 1PY 0.42241 0.02164 0.36650 0.11650 0.10424 4 1PZ 0.05140 0.07914 -0.11562 0.03803 0.40268 5 2 H 1S -0.10616 0.35822 0.14010 0.30640 0.01696 6 3 H 1S -0.28895 -0.15230 -0.30267 -0.23713 -0.11140 7 4 C 1S 0.01814 -0.03864 -0.07198 0.03894 -0.03250 8 1PX 0.30635 0.01327 0.03224 -0.38631 -0.02866 9 1PY -0.31010 0.27677 -0.25748 -0.14837 -0.22604 10 1PZ 0.00085 0.11315 -0.27124 -0.03131 0.48071 11 5 H 1S -0.11165 0.18835 -0.28129 -0.25657 -0.16786 12 6 C 1S 0.01814 0.03864 0.07198 0.03888 0.03257 13 1PX -0.30635 0.01326 0.03225 0.38636 -0.02798 14 1PY -0.31010 -0.27677 0.25747 -0.14878 0.22576 15 1PZ -0.00087 0.11315 -0.27122 0.03047 0.48077 16 7 H 1S -0.11165 -0.18835 0.28128 -0.25687 0.16740 17 8 C 1S -0.02699 0.02776 -0.02352 0.00111 -0.02957 18 1PX 0.14362 0.46307 0.12376 -0.30828 -0.03784 19 1PY 0.42241 -0.02164 -0.36650 0.11670 -0.10402 20 1PZ -0.05141 0.07914 -0.11560 -0.03874 0.40261 21 9 H 1S -0.10616 -0.35823 -0.14009 0.30644 -0.01642 22 10 H 1S -0.28896 0.15230 0.30267 -0.23733 0.11097 11 12 13 14 15 O V V V V Eigenvalues -- -0.34456 0.01797 0.08356 0.14490 0.14595 1 1 C 1S 0.00794 -0.00728 -0.01666 0.09767 0.03666 2 1PX 0.02410 -0.02935 0.03414 0.26456 -0.16053 3 1PY 0.07734 -0.08131 0.03193 0.17148 -0.23460 4 1PZ -0.55601 0.55817 -0.42654 0.04287 -0.01827 5 2 H 1S -0.00485 0.00443 0.01104 -0.36780 0.14283 6 3 H 1S -0.00360 -0.00082 -0.00248 0.18402 -0.30144 7 4 C 1S -0.00152 0.00119 -0.00159 -0.21434 -0.15796 8 1PX 0.02147 0.02490 -0.03244 0.38923 -0.09405 9 1PY 0.03443 0.04565 -0.08815 0.11805 -0.27841 10 1PZ -0.42665 -0.42158 0.55230 0.03003 -0.07585 11 5 H 1S -0.02259 0.02148 0.04027 -0.08834 0.43496 12 6 C 1S -0.00153 -0.00119 -0.00158 0.21434 -0.15797 13 1PX -0.02147 0.02490 0.03244 0.38923 0.09405 14 1PY 0.03441 -0.04565 -0.08814 -0.11806 -0.27841 15 1PZ 0.42666 -0.42159 -0.55229 0.03002 0.07584 16 7 H 1S -0.02260 -0.02149 0.04027 0.08834 0.43495 17 8 C 1S 0.00793 0.00727 -0.01667 -0.09767 0.03667 18 1PX -0.02411 -0.02935 -0.03415 0.26456 0.16053 19 1PY 0.07736 0.08132 0.03194 -0.17149 -0.23460 20 1PZ 0.55601 0.55817 0.42653 0.04288 0.01828 21 9 H 1S -0.00484 -0.00443 0.01104 0.36780 0.14282 22 10 H 1S -0.00360 0.00083 -0.00247 -0.18402 -0.30144 16 17 18 19 20 V V V V V Eigenvalues -- 0.15714 0.16974 0.18687 0.18992 0.20824 1 1 C 1S 0.27659 -0.39537 -0.19929 0.10716 0.15402 2 1PX -0.08273 -0.16032 -0.18046 -0.41711 -0.16295 3 1PY -0.05187 0.09115 0.30660 -0.09098 0.43143 4 1PZ -0.01771 0.00828 0.02599 -0.04703 0.03695 5 2 H 1S -0.14497 0.43297 0.26461 0.26046 0.00374 6 3 H 1S -0.31487 0.30626 0.33773 -0.25402 0.14652 7 4 C 1S -0.34206 0.04731 -0.27147 0.00372 -0.31962 8 1PX -0.03572 0.08354 0.06451 0.03416 -0.29122 9 1PY -0.12438 -0.12916 -0.11082 0.32337 0.14734 10 1PZ -0.00957 -0.02678 -0.00319 0.06339 0.01136 11 5 H 1S 0.39955 0.04163 0.24250 -0.24881 0.17869 12 6 C 1S 0.34206 0.04730 0.27147 0.00373 -0.31961 13 1PX -0.03573 -0.08355 0.06451 -0.03416 0.29125 14 1PY 0.12438 -0.12917 0.11082 0.32338 0.14735 15 1PZ -0.00956 0.02678 -0.00320 -0.06338 -0.01135 16 7 H 1S -0.39955 0.04164 -0.24250 -0.24882 0.17869 17 8 C 1S -0.27660 -0.39536 0.19928 0.10716 0.15403 18 1PX -0.08273 0.16032 -0.18048 0.41711 0.16295 19 1PY 0.05187 0.09114 -0.30660 -0.09099 0.43144 20 1PZ -0.01774 -0.00829 0.02600 0.04704 -0.03695 21 9 H 1S 0.14498 0.43297 -0.26462 0.26046 0.00373 22 10 H 1S 0.31488 0.30625 -0.33772 -0.25402 0.14653 21 22 V V Eigenvalues -- 0.21069 0.21956 1 1 C 1S -0.05139 0.23492 2 1PX -0.27275 -0.25615 3 1PY -0.22815 0.26316 4 1PZ -0.04439 0.02377 5 2 H 1S 0.23155 0.02330 6 3 H 1S -0.19301 -0.03324 7 4 C 1S -0.11712 -0.11166 8 1PX 0.47897 -0.20986 9 1PY 0.11563 0.47273 10 1PZ 0.04122 0.02489 11 5 H 1S -0.14104 -0.16477 12 6 C 1S 0.11714 0.11164 13 1PX 0.47896 -0.20985 14 1PY -0.11564 -0.47272 15 1PZ 0.04122 0.02488 16 7 H 1S 0.14103 0.16478 17 8 C 1S 0.05139 -0.23491 18 1PX -0.27275 -0.25614 19 1PY 0.22813 -0.26315 20 1PZ -0.04439 0.02377 21 9 H 1S -0.23154 -0.02330 22 10 H 1S 0.19300 0.03324 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24644 2 1PX 0.03977 0.99312 3 1PY -0.05393 0.03336 0.97442 4 1PZ -0.00345 0.00322 0.00225 0.99434 5 2 H 1S 0.54571 0.80706 0.07450 0.05883 0.88734 6 3 H 1S 0.54211 -0.31250 -0.74333 -0.11204 -0.09155 7 4 C 1S 0.30992 -0.29868 0.40383 0.03001 -0.04911 8 1PX 0.27190 -0.10096 0.35651 -0.02105 -0.03082 9 1PY -0.40733 0.37788 -0.34380 -0.13565 0.05722 10 1PZ -0.02974 -0.02221 -0.13643 0.94430 0.00405 11 5 H 1S -0.04323 0.04121 -0.05663 -0.00659 -0.03758 12 6 C 1S -0.01674 0.02569 -0.01618 0.00211 0.05839 13 1PX -0.03664 0.03427 -0.04394 -0.00554 0.08995 14 1PY 0.00862 0.00812 0.00430 0.00824 -0.00967 15 1PZ -0.00115 0.00594 -0.00794 -0.00358 0.00494 16 7 H 1S 0.04453 -0.03938 0.04554 0.03249 -0.02823 17 8 C 1S -0.01901 0.01170 0.00781 -0.01181 0.00485 18 1PX -0.01170 0.00580 0.00051 0.00577 0.00221 19 1PY 0.00781 -0.00051 -0.00953 -0.04881 -0.01139 20 1PZ 0.01181 0.00577 0.04880 -0.26200 -0.00454 21 9 H 1S 0.00485 -0.00221 -0.01139 0.00454 0.00930 22 10 H 1S 0.00488 -0.01265 0.00382 0.00621 -0.00407 6 7 8 9 10 6 3 H 1S 0.88784 7 4 C 1S -0.03445 1.21562 8 1PX -0.04368 0.01858 0.93226 9 1PY 0.06115 0.05365 0.02610 0.98228 10 1PZ 0.00424 0.00792 -0.00337 -0.00087 1.00660 11 5 H 1S 0.11312 0.54693 0.32946 0.72875 0.10365 12 6 C 1S -0.02286 0.26695 -0.46687 -0.02213 -0.03370 13 1PX -0.03301 0.46687 -0.65628 -0.02835 -0.06001 14 1PY 0.00273 -0.02213 0.02836 0.10473 0.00862 15 1PZ -0.00033 0.03370 -0.06001 -0.00862 0.26918 16 7 H 1S 0.00317 -0.04757 0.06765 0.00787 -0.00123 17 8 C 1S 0.00488 -0.01674 0.03664 0.00862 0.00115 18 1PX 0.01265 -0.02569 0.03427 -0.00812 0.00594 19 1PY 0.00382 -0.01619 0.04394 0.00430 0.00794 20 1PZ -0.00621 -0.00211 -0.00554 -0.00824 -0.00358 21 9 H 1S -0.00407 0.05839 -0.08995 -0.00967 -0.00494 22 10 H 1S 0.02953 -0.02286 0.03301 0.00273 0.00033 11 12 13 14 15 11 5 H 1S 0.87973 12 6 C 1S -0.04757 1.21562 13 1PX -0.06765 -0.01858 0.93226 14 1PY 0.00787 0.05365 -0.02610 0.98228 15 1PZ 0.00123 -0.00791 -0.00337 0.00087 1.00660 16 7 H 1S -0.02526 0.54693 -0.32945 0.72875 -0.10365 17 8 C 1S 0.04453 0.30992 -0.27190 -0.40733 0.02972 18 1PX 0.03938 0.29868 -0.10096 -0.37788 -0.02222 19 1PY 0.04554 0.40383 -0.35651 -0.34380 0.13644 20 1PZ -0.03249 -0.03001 -0.02106 0.13564 0.94430 21 9 H 1S -0.02823 -0.04911 0.03082 0.05722 -0.00405 22 10 H 1S 0.00317 -0.03445 0.04368 0.06115 -0.00423 16 17 18 19 20 16 7 H 1S 0.87973 17 8 C 1S -0.04323 1.24644 18 1PX -0.04121 -0.03977 0.99312 19 1PY -0.05663 -0.05393 -0.03336 0.97442 20 1PZ 0.00659 0.00344 0.00322 -0.00225 0.99434 21 9 H 1S -0.03758 0.54571 -0.80706 0.07451 -0.05883 22 10 H 1S 0.11312 0.54211 0.31249 -0.74333 0.11207 21 22 21 9 H 1S 0.88734 22 10 H 1S -0.09155 0.88784 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24644 2 1PX 0.00000 0.99312 3 1PY 0.00000 0.00000 0.97442 4 1PZ 0.00000 0.00000 0.00000 0.99434 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.88734 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.88784 7 4 C 1S 0.00000 1.21562 8 1PX 0.00000 0.00000 0.93226 9 1PY 0.00000 0.00000 0.00000 0.98228 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00660 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87973 12 6 C 1S 0.00000 1.21562 13 1PX 0.00000 0.00000 0.93226 14 1PY 0.00000 0.00000 0.00000 0.98228 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.00660 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87973 17 8 C 1S 0.00000 1.24644 18 1PX 0.00000 0.00000 0.99312 19 1PY 0.00000 0.00000 0.00000 0.97442 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99434 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.88734 22 10 H 1S 0.00000 0.88784 Gross orbital populations: 1 1 1 C 1S 1.24644 2 1PX 0.99312 3 1PY 0.97442 4 1PZ 0.99434 5 2 H 1S 0.88734 6 3 H 1S 0.88784 7 4 C 1S 1.21562 8 1PX 0.93226 9 1PY 0.98228 10 1PZ 1.00660 11 5 H 1S 0.87973 12 6 C 1S 1.21562 13 1PX 0.93226 14 1PY 0.98228 15 1PZ 1.00660 16 7 H 1S 0.87973 17 8 C 1S 1.24644 18 1PX 0.99312 19 1PY 0.97442 20 1PZ 0.99434 21 9 H 1S 0.88734 22 10 H 1S 0.88784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208331 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887338 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887836 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136762 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879732 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136762 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.879732 0.000000 0.000000 0.000000 8 C 0.000000 4.208331 0.000000 0.000000 9 H 0.000000 0.000000 0.887338 0.000000 10 H 0.000000 0.000000 0.000000 0.887836 Mulliken atomic charges: 1 1 C -0.208331 2 H 0.112662 3 H 0.112164 4 C -0.136762 5 H 0.120268 6 C -0.136762 7 H 0.120268 8 C -0.208331 9 H 0.112662 10 H 0.112164 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016494 2 H 0.000000 3 H 0.000000 4 C -0.016494 5 H 0.000000 6 C -0.016494 7 H 0.000000 8 C 0.016494 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0354 Z= 0.0001 Tot= 0.0354 N-N= 7.000792077615D+01 E-N=-9.100679147572D+01 KE=-3.411577210948D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.327480 -2.342501 2 O -1.125298 -2.095230 3 O -0.887421 -1.768950 4 O -0.701753 -1.484610 5 O -0.619015 -1.373478 6 O -0.550587 -1.419344 7 O -0.516151 -1.235384 8 O -0.452596 -1.183519 9 O -0.437042 -1.110273 10 O -0.435952 -1.510691 11 O -0.344559 -1.533907 12 V 0.017966 -1.440932 13 V 0.083562 -1.394627 14 V 0.144900 -0.995069 15 V 0.145950 -0.732068 16 V 0.157144 -0.819941 17 V 0.169741 -0.788620 18 V 0.186872 -0.847246 19 V 0.189923 -0.920699 20 V 0.208245 -1.223841 21 V 0.210691 -1.080658 22 V 0.219561 -1.251616 Total kinetic energy from orbitals=-3.411577210948D+01 Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\RAM1\ZDO\C4H6\CSY07\16-Feb-2010\0\\# opt am1 geom=connectivity pop=full\\Title Card Required\\0,1\C,4.456653738,0.2 11134681,0.0135690171\H,4.9422441377,-0.7699698786,-0.0669843256\H,5.1 422734943,1.0593262398,0.1381871763\C,3.1296905674,0.3488751343,-0.033 2401178\H,2.4856540822,-0.5412499581,-0.1520245996\C,2.4108414974,1.60 38338651,0.0694891719\H,1.32493843,1.4983661927,0.2452913964\C,2.95456 48365,2.8181684859,-0.0389819339\H,2.3543057286,3.7332824317,0.0453419 942\H,4.0247804279,2.9804785363,-0.221541289\\Version=EM64L-GDVRevH.01 \State=1-A\HF=0.0487853\RMSD=3.239e-09\RMSF=3.383e-06\Dipole=-0.000002 1,-0.0139275,0.0000225\PG=C01 [X(C4H6)]\\@ The archive entry for this job was punched. THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Tue Feb 16 15:52:10 2010.