Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3538177.cx1/Gau-2236.inp -scrdir=/tmp/pbs.3538177.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 2237. 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_b.chk ------------------------------------------------- # opt freq b3lyp/3-21g geom=connectivity pop=full ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=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=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.5042 -0.50724 -0.03584 H 2.59726 -0.44107 0.03971 H 1.11008 -1.52058 -0.18696 C 0.72344 0.57238 0.0468 H 1.17461 1.57077 0.1913 C -0.72344 0.57238 -0.0468 H -1.1746 1.57078 -0.19128 C -1.50421 -0.50724 0.03583 H -2.59726 -0.44106 -0.03971 H -1.11009 -1.52058 0.18701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 estimate D2E/DX2 ! ! R2 R(1,3) 1.0977 estimate D2E/DX2 ! ! R3 R(1,4) 1.3349 estimate D2E/DX2 ! ! R4 R(4,5) 1.1051 estimate D2E/DX2 ! ! R5 R(4,6) 1.4499 estimate D2E/DX2 ! ! R6 R(6,7) 1.1051 estimate D2E/DX2 ! ! R7 R(6,8) 1.3349 estimate D2E/DX2 ! ! R8 R(8,9) 1.0977 estimate D2E/DX2 ! ! R9 R(8,10) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0022 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.9654 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.032 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9986 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.4269 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5731 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.5728 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.427 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.9988 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.9655 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.0322 estimate D2E/DX2 ! ! A12 A(9,8,10) 115.0019 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.2602 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.7975 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.4961 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0412 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -166.4102 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 14.0307 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 13.1492 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -166.4099 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 179.797 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 0.0453 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.2599 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -179.4917 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 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 --------------------------------------------------------------------- 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 2.130330 2.141172 0.000000 5 H 2.116209 2.468680 3.115075 1.105086 0.000000 6 C 2.475497 3.472977 2.786023 1.449903 2.157788 7 H 3.393862 4.281094 3.843992 2.157786 2.380159 8 C 3.009262 4.101999 2.812647 2.475502 3.393869 9 H 4.102000 5.195125 3.864120 3.472983 4.281102 10 H 2.812661 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 2.130335 2.468689 1.097659 0.000000 10 H 2.141179 3.115082 1.097741 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): 20.8122507 5.8794661 4.6035971 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0890000240 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1668024. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.133470775 A.U. after 11 cycles Convg = 0.6250D-08 -V/T = 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12972 -10.12855 -10.12078 -10.12065 -0.80822 Alpha occ. eigenvalues -- -0.72675 -0.62126 -0.52464 -0.49380 -0.44776 Alpha occ. eigenvalues -- -0.41681 -0.36213 -0.34800 -0.32285 -0.22979 Alpha virt. eigenvalues -- -0.02660 0.09781 0.11618 0.12949 0.16976 Alpha virt. eigenvalues -- 0.20475 0.22036 0.23422 0.33713 0.39107 Alpha virt. eigenvalues -- 0.47456 0.64142 0.69081 0.70549 0.72397 Alpha virt. eigenvalues -- 0.77369 0.80933 0.82680 0.84755 0.85564 Alpha virt. eigenvalues -- 0.87181 0.99085 1.00204 1.06962 1.08131 Alpha virt. eigenvalues -- 1.13405 1.24800 1.33073 1.40684 1.43968 Alpha virt. eigenvalues -- 1.54914 1.70759 1.92666 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.12972 -10.12855 -10.12078 -10.12065 -0.80822 1 1 C 1S 0.03063 -0.05753 -0.69375 0.69689 -0.09533 2 2S 0.00615 -0.01002 -0.07495 0.07463 0.10498 3 2PX -0.00060 0.00194 0.00025 0.00035 -0.05409 4 2PY 0.00088 -0.00194 0.00003 0.00005 0.05557 5 2PZ 0.00017 -0.00002 0.00002 0.00005 0.00362 6 3S -0.02813 0.02420 0.05630 -0.05249 0.18852 7 3PX 0.01241 -0.00911 -0.00395 0.00209 -0.00273 8 3PY -0.00684 0.00841 0.00565 -0.00452 0.00549 9 3PZ -0.00051 0.00007 0.00043 -0.00043 0.00170 10 2 H 1S 0.00016 -0.00047 0.00110 -0.00130 0.03552 11 2S -0.00130 0.00164 -0.00920 0.01021 -0.00459 12 3 H 1S 0.00154 -0.00097 0.00132 -0.00144 0.04217 13 2S 0.00197 -0.00097 -0.01007 0.00880 0.00556 14 4 C 1S -0.69637 0.69480 -0.03033 0.05744 -0.14270 15 2S -0.07946 0.07428 -0.00084 0.00247 0.15490 16 2PX 0.00117 0.00083 0.00204 -0.00065 -0.02844 17 2PY 0.00115 -0.00053 -0.00163 0.00230 -0.05003 18 2PZ 0.00020 -0.00005 -0.00013 0.00017 -0.00697 19 3S 0.08477 -0.04726 -0.01466 0.01528 0.29155 20 3PX -0.01492 -0.00720 -0.01077 0.00518 -0.00747 21 3PY -0.01669 0.00603 0.01070 -0.00875 -0.00809 22 3PZ -0.00223 0.00086 0.00045 -0.00085 -0.00217 23 5 H 1S 0.00119 -0.00162 0.00056 -0.00095 0.05745 24 2S -0.00425 0.00888 -0.00062 0.00279 0.00000 25 6 C 1S 0.69684 0.69432 0.03074 0.05723 -0.14270 26 2S 0.07951 0.07423 0.00086 0.00246 0.15490 27 2PX 0.00117 -0.00083 0.00204 0.00064 0.02844 28 2PY -0.00115 -0.00053 0.00165 0.00229 -0.05003 29 2PZ 0.00020 0.00005 -0.00013 -0.00017 0.00697 30 3S -0.08480 -0.04720 0.01476 0.01518 0.29155 31 3PX -0.01492 0.00721 -0.01080 -0.00510 0.00747 32 3PY 0.01669 0.00602 -0.01076 -0.00867 -0.00809 33 3PZ -0.00223 -0.00086 0.00045 0.00085 0.00217 34 7 H 1S -0.00119 -0.00162 -0.00057 -0.00095 0.05745 35 2S 0.00425 0.00888 0.00064 0.00279 0.00000 36 8 C 1S -0.03067 -0.05751 0.69864 0.69199 -0.09533 37 2S -0.00615 -0.01001 0.07547 0.07410 0.10498 38 2PX -0.00060 -0.00194 0.00025 -0.00035 0.05409 39 2PY -0.00088 -0.00194 -0.00003 0.00005 0.05557 40 2PZ 0.00017 0.00002 0.00002 -0.00005 -0.00362 41 3S 0.02814 0.02418 -0.05666 -0.05210 0.18851 42 3PX 0.01242 0.00910 -0.00396 -0.00206 0.00273 43 3PY 0.00684 0.00840 -0.00568 -0.00448 0.00549 44 3PZ -0.00051 -0.00007 0.00043 0.00043 -0.00170 45 9 H 1S -0.00016 -0.00047 -0.00110 -0.00129 0.03552 46 2S 0.00130 0.00164 0.00927 0.01014 -0.00459 47 10 H 1S -0.00154 -0.00097 -0.00133 -0.00143 0.04217 48 2S -0.00197 -0.00097 0.01013 0.00873 0.00556 6 7 8 9 10 O O O O O Eigenvalues -- -0.72675 -0.62126 -0.52464 -0.49380 -0.44776 1 1 C 1S 0.13534 -0.11203 0.06731 -0.01553 0.00362 2 2S -0.14558 0.11636 -0.06632 0.01360 0.00426 3 2PX 0.02998 0.03007 -0.06830 0.18098 -0.08483 4 2PY -0.06350 -0.03853 0.16864 0.06629 0.25280 5 2PZ -0.00546 -0.00117 0.01875 0.01538 0.02794 6 3S -0.31818 0.32870 -0.25265 0.06959 -0.05855 7 3PX -0.00602 0.00502 -0.02669 0.10925 -0.03309 8 3PY -0.01443 -0.01436 0.08800 0.05065 0.13866 9 3PZ -0.00161 -0.00025 0.01088 0.00933 0.01534 10 2 H 1S -0.07022 0.08973 -0.08655 0.11613 -0.04504 11 2S -0.00935 0.03945 -0.05324 0.08445 -0.04463 12 3 H 1S -0.06246 0.09212 -0.12189 -0.06263 -0.13704 13 2S -0.00530 0.04176 -0.06825 -0.04976 -0.12700 14 4 C 1S 0.09659 0.07835 -0.09159 0.00386 -0.01242 15 2S -0.10296 -0.08174 0.09526 -0.00814 0.01651 16 2PX -0.10313 0.13302 0.09116 0.16385 0.18893 17 2PY 0.06451 -0.12163 0.05565 0.16660 -0.18153 18 2PZ 0.00372 -0.00143 0.01772 0.02064 -0.00188 19 3S -0.24347 -0.23703 0.32182 -0.00234 0.03333 20 3PX -0.00415 0.04569 0.03734 0.08938 0.10884 21 3PY 0.01422 -0.04948 0.02818 0.11385 -0.10921 22 3PZ 0.00235 0.00011 0.00968 0.01328 -0.00106 23 5 H 1S -0.05011 -0.07801 0.12181 0.12028 -0.04302 24 2S -0.01294 -0.03380 0.07226 0.09046 -0.04150 25 6 C 1S -0.09659 0.07835 0.09159 0.00386 -0.01242 26 2S 0.10296 -0.08174 -0.09526 -0.00814 0.01651 27 2PX -0.10313 -0.13302 0.09115 -0.16385 -0.18893 28 2PY -0.06451 -0.12163 -0.05565 0.16660 -0.18153 29 2PZ 0.00372 0.00143 0.01772 -0.02064 0.00187 30 3S 0.24347 -0.23703 -0.32182 -0.00233 0.03333 31 3PX -0.00415 -0.04569 0.03734 -0.08938 -0.10884 32 3PY -0.01422 -0.04948 -0.02818 0.11385 -0.10921 33 3PZ 0.00235 -0.00011 0.00967 -0.01327 0.00106 34 7 H 1S 0.05011 -0.07801 -0.12180 0.12028 -0.04302 35 2S 0.01294 -0.03380 -0.07226 0.09046 -0.04150 36 8 C 1S -0.13534 -0.11203 -0.06731 -0.01553 0.00362 37 2S 0.14558 0.11636 0.06632 0.01360 0.00426 38 2PX 0.02998 -0.03007 -0.06830 -0.18098 0.08483 39 2PY 0.06350 -0.03853 -0.16863 0.06630 0.25280 40 2PZ -0.00546 0.00117 0.01876 -0.01538 -0.02794 41 3S 0.31818 0.32871 0.25265 0.06959 -0.05854 42 3PX -0.00602 -0.00502 -0.02669 -0.10924 0.03309 43 3PY 0.01443 -0.01436 -0.08800 0.05065 0.13866 44 3PZ -0.00161 0.00026 0.01089 -0.00933 -0.01534 45 9 H 1S 0.07022 0.08973 0.08655 0.11612 -0.04504 46 2S 0.00935 0.03945 0.05324 0.08445 -0.04463 47 10 H 1S 0.06247 0.09212 0.12189 -0.06263 -0.13704 48 2S 0.00530 0.04176 0.06824 -0.04976 -0.12700 11 12 13 14 15 O O O O O Eigenvalues -- -0.41681 -0.36213 -0.34800 -0.32285 -0.22979 1 1 C 1S 0.01320 -0.01503 -0.00230 -0.00827 0.00384 2 2S -0.01835 0.01998 0.00165 0.00940 -0.00463 3 2PX 0.27078 0.05434 -0.17582 -0.03373 -0.00788 4 2PY -0.00536 0.22715 -0.05095 0.00752 -0.03817 5 2PZ 0.03006 0.00998 -0.01664 0.19280 0.28994 6 3S -0.03407 0.04123 0.01606 0.03679 -0.01733 7 3PX 0.17075 0.05300 -0.15620 -0.01975 -0.01886 8 3PY 0.01220 0.17116 -0.03115 -0.00124 -0.03400 9 3PZ 0.02373 0.00736 -0.01115 0.18127 0.31481 10 2 H 1S 0.16910 0.07350 -0.14718 -0.00614 0.00499 11 2S 0.16021 0.06511 -0.14863 -0.01374 0.01261 12 3 H 1S -0.07165 -0.15371 0.11145 -0.01026 -0.00292 13 2S -0.04634 -0.14504 0.13392 -0.02132 0.00884 14 4 C 1S 0.01863 0.01955 0.01650 0.00159 0.00004 15 2S -0.02138 -0.01451 -0.01967 -0.00083 0.00026 16 2PX -0.00332 0.02287 0.25033 -0.01512 -0.01416 17 2PY 0.17127 -0.19357 0.07681 -0.07740 -0.01612 18 2PZ 0.04909 -0.06533 0.02140 0.26791 0.20818 19 3S -0.07025 -0.11255 -0.07222 -0.00779 -0.00485 20 3PX 0.03798 -0.00848 0.16131 -0.02828 -0.01521 21 3PY 0.10058 -0.13960 0.08068 -0.06037 -0.01943 22 3PZ 0.03693 -0.05363 0.01722 0.24860 0.22486 23 5 H 1S 0.08661 -0.15885 0.12608 -0.03812 0.00976 24 2S 0.08132 -0.15329 0.14087 -0.04141 0.01524 25 6 C 1S -0.01863 -0.01955 0.01650 -0.00159 0.00004 26 2S 0.02138 0.01451 -0.01967 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1S 0.40682 0.52624 0.35024 0.39955 0.15974 11 2S -0.76606 0.32713 -0.40268 0.60106 -0.01074 12 3 H 1S 0.43057 -0.42654 -0.04363 -0.39578 -0.23100 13 2S -0.98124 -0.25739 -0.49290 -0.30632 -0.45243 14 4 C 1S 0.01415 0.01549 0.01833 -0.01923 0.00628 15 2S 0.01550 -0.05679 -0.84291 0.27820 -0.57186 16 2PX -0.43429 -0.19589 -0.24579 -0.42147 0.09812 17 2PY 0.09664 0.31222 -0.22178 -0.19214 -0.34973 18 2PZ -0.00901 -0.02857 -0.02141 -0.04295 -0.02754 19 3S -0.05059 -0.97104 1.51666 0.84133 0.44751 20 3PX 1.78988 2.60303 0.76148 1.37955 -0.57250 21 3PY -0.52516 -1.49550 0.52685 0.65009 2.76616 22 3PZ 0.06642 0.13936 0.08962 0.19939 0.15350 23 5 H 1S -0.00326 0.21496 -0.03156 -0.46430 -0.62086 24 2S -0.18109 0.05520 -0.77946 -0.30985 -0.78472 25 6 C 1S -0.01415 -0.01549 0.01833 -0.01923 -0.00629 26 2S -0.01549 0.05677 -0.84291 0.27813 0.57190 27 2PX -0.43430 -0.19590 0.24579 0.42145 0.09819 28 2PY -0.09661 -0.31222 -0.22178 -0.19221 0.34971 29 2PZ -0.00901 -0.02858 0.02140 0.04295 -0.02754 30 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0.00007 -0.00058 39 2PY -0.00007 0.00000 0.00000 0.00004 -0.00105 40 2PZ 0.00000 -0.00055 0.00000 0.00000 -0.00001 41 3S -0.00439 0.00001 0.00005 0.00099 0.00263 42 3PX -0.00251 -0.00001 0.00007 0.00141 0.00132 43 3PY 0.00042 0.00000 0.00006 0.00090 0.00006 44 3PZ 0.00000 -0.00588 0.00000 -0.00005 -0.00001 45 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00016 -0.00001 0.00000 -0.00006 0.00026 47 10 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 48 2S -0.00047 0.00006 0.00000 0.00006 0.00013 26 27 28 29 30 26 2S 0.12717 27 2PX 0.00000 0.32725 28 2PY 0.00000 0.00000 0.32845 29 2PZ 0.00000 0.00000 0.00000 0.24611 30 3S 0.17541 0.00000 0.00000 0.00000 0.67584 31 3PX 0.00000 0.09097 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.10904 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.12649 0.00000 34 7 H 1S 0.01046 0.01015 0.04914 0.00099 0.05850 35 2S 0.00656 0.00808 0.03690 0.00075 0.04458 36 8 C 1S -0.00024 -0.00055 -0.00111 -0.00001 0.00159 37 2S 0.00336 0.00561 0.01180 0.00007 0.01119 38 2PX 0.00585 0.00329 0.02191 -0.00004 0.01714 39 2PY 0.01098 0.02156 0.02385 0.00064 0.02875 40 2PZ 0.00007 -0.00003 0.00067 0.01493 0.00013 41 3S 0.00759 0.01352 0.02702 0.00010 -0.04040 42 3PX 0.00422 -0.00332 0.01130 -0.00016 0.01073 43 3PY 0.01040 0.01417 0.00533 0.00064 0.02180 44 3PZ 0.00008 -0.00012 0.00070 0.04421 0.00002 45 9 H 1S -0.00002 -0.00012 -0.00004 0.00000 -0.00331 46 2S -0.00151 -0.00398 -0.00135 0.00000 -0.01505 47 10 H 1S -0.00002 -0.00001 -0.00014 0.00000 -0.00230 48 2S -0.00137 -0.00005 -0.00550 -0.00007 -0.00956 31 32 33 34 35 31 3PX 0.10475 32 3PY 0.00000 0.13808 33 3PZ 0.00000 0.00000 0.23438 34 7 H 1S 0.01338 0.06122 0.00120 0.18647 35 2S 0.01584 0.06574 0.00135 0.09767 0.13689 36 8 C 1S 0.00109 0.00052 0.00000 0.00000 0.00021 37 2S 0.00278 0.01306 0.00010 -0.00003 -0.00152 38 2PX -0.00139 0.01287 -0.00011 -0.00001 -0.00009 39 2PY 0.01024 0.00615 0.00070 -0.00016 -0.00521 40 2PZ -0.00018 0.00069 0.04377 0.00000 -0.00006 41 3S 0.00342 0.02248 0.00003 -0.00289 -0.01099 42 3PX -0.00796 0.00847 -0.00035 0.00008 0.00077 43 3PY 0.01060 -0.00607 0.00106 -0.00510 -0.01784 44 3PZ -0.00039 0.00113 0.12418 -0.00008 -0.00020 45 9 H 1S -0.00294 -0.00071 0.00000 0.00000 -0.00067 46 2S -0.01012 -0.00226 0.00000 -0.00057 -0.00344 47 10 H 1S -0.00021 -0.00628 -0.00007 0.00000 0.00016 48 2S 0.00036 -0.02252 -0.00031 0.00018 0.00275 36 37 38 39 40 36 8 C 1S 2.03285 37 2S 0.02172 0.12506 38 2PX 0.00000 0.00000 0.31548 39 2PY 0.00000 0.00000 0.00000 0.32217 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.24786 41 3S -0.07051 0.17536 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.10779 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.10229 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.13540 45 9 H 1S -0.00112 0.01117 0.06041 0.00027 0.00031 46 2S 0.00075 0.00741 0.04542 0.00014 0.00026 47 10 H 1S -0.00113 0.01104 0.00822 0.05147 0.00120 48 2S 0.00072 0.00707 0.00608 0.03804 0.00079 41 42 43 44 45 41 3S 0.65800 42 3PX 0.00000 0.14235 43 3PY 0.00000 0.00000 0.12345 44 3PZ 0.00000 0.00000 0.00000 0.26630 45 9 H 1S 0.05758 0.07304 0.00067 0.00043 0.18594 46 2S 0.04010 0.07811 0.00072 0.00056 0.09602 47 10 H 1S 0.06052 0.01292 0.05899 0.00148 -0.00017 48 2S 0.04438 0.01498 0.06163 0.00128 -0.00567 46 47 48 46 2S 0.13232 47 10 H 1S -0.00541 0.18605 48 2S -0.01917 0.09554 0.13380 Gross orbital populations: 1 1 1 C 1S 1.98511 2 2S 0.40262 3 2PX 0.59479 4 2PY 0.60874 5 2PZ 0.44487 6 3S 0.96344 7 3PX 0.42344 8 3PY 0.37614 9 3PZ 0.56277 10 2 H 1S 0.47122 11 2S 0.34261 12 3 H 1S 0.47150 13 2S 0.34538 14 4 C 1S 1.98588 15 2S 0.40619 16 2PX 0.61206 17 2PY 0.61601 18 2PZ 0.44579 19 3S 0.90329 20 3PX 0.28318 21 3PY 0.39114 22 3PZ 0.54925 23 5 H 1S 0.47181 24 2S 0.34277 25 6 C 1S 1.98588 26 2S 0.40619 27 2PX 0.61206 28 2PY 0.61601 29 2PZ 0.44578 30 3S 0.90330 31 3PX 0.28318 32 3PY 0.39114 33 3PZ 0.54925 34 7 H 1S 0.47181 35 2S 0.34277 36 8 C 1S 1.98511 37 2S 0.40262 38 2PX 0.59479 39 2PY 0.60873 40 2PZ 0.44487 41 3S 0.96344 42 3PX 0.42344 43 3PY 0.37614 44 3PZ 0.56277 45 9 H 1S 0.47122 46 2S 0.34261 47 10 H 1S 0.47150 48 2S 0.34538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177608 0.376243 0.379686 0.558252 -0.043108 -0.083847 2 H 0.376243 0.510312 -0.030420 -0.041160 -0.004694 0.003670 3 H 0.379686 -0.030420 0.510946 -0.047919 0.003083 -0.006284 4 C 0.558252 -0.041160 -0.047919 5.114727 0.383841 0.355311 5 H -0.043108 -0.004694 0.003083 0.383841 0.518706 -0.043794 6 C -0.083847 0.003670 -0.006284 0.355311 -0.043794 5.114725 7 H 0.003557 -0.000063 0.000064 -0.043794 -0.003015 0.383841 8 C -0.009600 0.000002 0.003119 -0.083846 0.003557 0.558252 9 H 0.000002 0.000000 -0.000058 0.003670 -0.000063 -0.041159 10 H 0.003119 -0.000058 0.004666 -0.006284 0.000064 -0.047919 7 8 9 10 1 C 0.003557 -0.009600 0.000002 0.003119 2 H -0.000063 0.000002 0.000000 -0.000058 3 H 0.000064 0.003119 -0.000058 0.004666 4 C -0.043794 -0.083846 0.003670 -0.006284 5 H -0.003015 0.003557 -0.000063 0.000064 6 C 0.383841 0.558252 -0.041159 -0.047919 7 H 0.518706 -0.043107 -0.004694 0.003082 8 C -0.043107 5.177609 0.376243 0.379685 9 H -0.004694 0.376243 0.510312 -0.030420 10 H 0.003082 0.379685 -0.030420 0.510946 Mulliken atomic charges: 1 1 C -0.361912 2 H 0.186168 3 H 0.183119 4 C -0.192798 5 H 0.185423 6 C -0.192797 7 H 0.185423 8 C -0.361913 9 H 0.186168 10 H 0.183119 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007375 2 H 0.000000 3 H 0.000000 4 C -0.007374 5 H 0.000000 6 C -0.007374 7 H 0.000000 8 C 0.007374 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 302.2798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0380 Z= 0.0001 Tot= 0.0380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8629 YY= -22.3282 ZZ= -28.5122 XY= 0.0000 XZ= 0.3303 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7049 YY= 2.2396 ZZ= -3.9444 XY= 0.0000 XZ= 0.3303 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.4833 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.5028 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0849 YYZ= 0.0002 XYZ= 0.8490 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.3488 YYYY= -92.9200 ZZZZ= -30.2505 XXXY= 0.0000 XXXZ= 2.3035 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.2611 ZZZY= 0.0000 XXYY= -61.2044 XXZZ= -57.5567 YYZZ= -23.2603 XXYZ= -0.0001 YYXZ= 0.3029 ZZXY= 0.0000 N-N= 1.050890000240D+02 E-N=-5.686190892538D+02 KE= 1.536255297713D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.129717 15.801072 2 O -10.128552 15.805658 3 O -10.120784 15.801620 4 O -10.120653 15.802349 5 O -0.808216 1.525101 6 O -0.726750 1.593119 7 O -0.621258 1.359191 8 O -0.524636 1.273867 9 O -0.493796 0.949989 10 O -0.447759 1.265862 11 O -0.416807 1.144803 12 O -0.362127 1.178135 13 O -0.348004 1.176288 14 O -0.322848 1.003168 15 O -0.229786 1.132543 16 V -0.026602 1.241979 17 V 0.097805 1.420393 18 V 0.116184 1.032118 19 V 0.129486 1.103272 20 V 0.169765 1.088524 21 V 0.204750 1.332138 22 V 0.220364 1.447145 23 V 0.234216 1.148883 24 V 0.337126 1.540887 25 V 0.391073 1.865724 26 V 0.474559 1.569745 27 V 0.641423 1.976809 28 V 0.690813 1.929908 29 V 0.705491 2.485545 30 V 0.723965 2.594104 31 V 0.773686 2.555169 32 V 0.809329 2.658244 33 V 0.826801 2.795340 34 V 0.847554 2.756676 35 V 0.855638 2.591263 36 V 0.871815 2.242632 37 V 0.990845 3.112714 38 V 1.002036 3.026462 39 V 1.069621 2.980971 40 V 1.081311 3.141138 41 V 1.134052 3.210023 42 V 1.247999 2.399891 43 V 1.330726 3.018041 44 V 1.406836 2.685205 45 V 1.439676 2.756209 46 V 1.549138 3.023829 47 V 1.707594 3.334077 48 V 1.926657 3.252546 Total kinetic energy from orbitals= 1.536255297713D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013744808 -0.008259040 -0.000261851 2 1 -0.008446616 0.000701040 0.000302693 3 1 0.001152768 0.008389786 0.000017586 4 6 0.014463453 0.010388931 0.001760422 5 1 -0.001492449 -0.011221147 -0.002002575 6 6 -0.014466269 0.010385442 -0.001759591 7 1 0.001491970 -0.011221937 0.002000860 8 6 -0.013742535 -0.008254799 0.000266974 9 1 0.008447164 0.000701303 -0.000303433 10 1 -0.001152293 0.008390420 -0.000021084 ------------------------------------------------------------------- Cartesian Forces: Max 0.014466269 RMS 0.007541756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019370100 RMS 0.005778934 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 --- 0.01429 0.02226 0.02226 0.02950 0.02950 Eigenvalues --- 0.02950 0.02950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33126 0.33126 0.33933 0.33933 0.33942 Eigenvalues --- 0.33942 0.38258 0.58359 0.583601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.67877870D-03 EMin= 1.42863571D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05627163 RMS(Int)= 0.00074683 Iteration 2 RMS(Cart)= 0.00088200 RMS(Int)= 0.00003082 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00003082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07427 -0.00835 0.00000 -0.02433 -0.02433 2.04994 R2 2.07443 -0.00816 0.00000 -0.02379 -0.02379 2.05063 R3 2.52262 0.00310 0.00000 0.00527 0.00527 2.52789 R4 2.08831 -0.01101 0.00000 -0.03287 -0.03287 2.05544 R5 2.73992 0.01937 0.00000 0.05015 0.05015 2.79007 R6 2.08831 -0.01101 0.00000 -0.03287 -0.03287 2.05544 R7 2.52263 0.00309 0.00000 0.00526 0.00526 2.52789 R8 2.07427 -0.00835 0.00000 -0.02433 -0.02433 2.04994 R9 2.07443 -0.00816 0.00000 -0.02380 -0.02380 2.05063 A1 2.00717 0.00227 0.00000 0.01388 0.01387 2.02104 A2 2.12870 -0.00043 0.00000 -0.00265 -0.00266 2.12604 A3 2.14731 -0.00184 0.00000 -0.01126 -0.01127 2.13604 A4 2.09437 -0.00660 0.00000 -0.03511 -0.03511 2.05926 A5 2.18911 0.00639 0.00000 0.02855 0.02854 2.21765 A6 1.99968 0.00021 0.00000 0.00651 0.00650 2.00617 A7 1.99967 0.00021 0.00000 0.00651 0.00650 2.00618 A8 2.18911 0.00639 0.00000 0.02855 0.02854 2.21765 A9 2.09437 -0.00660 0.00000 -0.03511 -0.03512 2.05925 A10 2.12870 -0.00043 0.00000 -0.00265 -0.00266 2.12604 A11 2.14732 -0.00184 0.00000 -0.01127 -0.01128 2.13604 A12 2.00716 0.00227 0.00000 0.01389 0.01388 2.02104 D1 0.00454 0.00074 0.00000 0.02347 0.02342 0.02797 D2 3.13806 0.00055 0.00000 0.01534 0.01538 -3.12974 D3 -3.13280 0.00104 0.00000 0.03259 0.03255 -3.10025 D4 0.00072 0.00085 0.00000 0.02446 0.02451 0.02522 D5 -2.90441 0.00049 0.00000 0.02749 0.02749 -2.87692 D6 0.24488 0.00071 0.00000 0.03539 0.03548 0.28036 D7 0.22950 0.00028 0.00000 0.01957 0.01948 0.24898 D8 -2.90440 0.00049 0.00000 0.02747 0.02747 -2.87693 D9 3.13805 0.00055 0.00000 0.01537 0.01541 -3.12973 D10 0.00079 0.00085 0.00000 0.02439 0.02443 0.02523 D11 0.00454 0.00074 0.00000 0.02348 0.02343 0.02797 D12 -3.13272 0.00104 0.00000 0.03250 0.03246 -3.10026 Item Value Threshold Converged? Maximum Force 0.019370 0.000450 NO RMS Force 0.005779 0.000300 NO Maximum Displacement 0.136551 0.001800 NO RMS Displacement 0.056020 0.001200 NO Predicted change in Energy=-1.876082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550990 -0.502462 -0.043994 2 1 0 2.627007 -0.405756 0.053924 3 1 0 1.182339 -1.505177 -0.234275 4 6 0 0.736520 0.554533 0.050100 5 1 0 1.185893 1.533123 0.203396 6 6 0 -0.736518 0.554537 -0.050087 7 1 0 -1.185886 1.533127 -0.203397 8 6 0 -1.550993 -0.502453 0.044009 9 1 0 -2.627009 -0.405743 -0.053923 10 1 0 -1.182347 -1.505169 0.234294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084783 0.000000 3 H 1.085149 1.838166 0.000000 4 C 1.337704 2.120404 2.126506 0.000000 5 H 2.082811 2.420414 3.069664 1.087693 0.000000 6 C 2.519915 3.499468 2.821056 1.476440 2.171992 7 H 3.414604 4.285281 3.852367 2.171993 2.406412 8 C 3.103231 4.179131 2.924722 2.519915 3.414604 9 H 4.179130 5.255123 3.968931 3.499468 4.285282 10 H 2.924722 3.968933 2.410663 2.821055 3.852368 6 7 8 9 10 6 C 0.000000 7 H 1.087693 0.000000 8 C 1.337703 2.082810 0.000000 9 H 2.120403 2.420413 1.084783 0.000000 10 H 2.126505 3.069663 1.085149 1.838166 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 -1.551117 -0.498102 0.039323 2 1 0 -2.626834 -0.401393 -0.061841 3 1 0 -1.183045 -1.500818 0.230717 4 6 0 -0.736364 0.558890 -0.052316 5 1 0 -1.185270 1.537481 -0.206969 6 6 0 0.736364 0.558890 0.052314 7 1 0 1.185271 1.537480 0.206976 8 6 0 1.551117 -0.498101 -0.039323 9 1 0 2.626833 -0.401395 0.061853 10 1 0 1.183044 -1.500817 -0.230718 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6210676 5.5767698 4.4570039 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4433481015 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1668024. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.135060036 A.U. after 12 cycles Convg = 0.7875D-08 -V/T = 2.0096 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 -0.000771754 -0.001843487 -0.000727490 2 1 -0.000256634 0.001106604 0.000164024 3 1 -0.001078331 -0.000306457 -0.000009857 4 6 -0.000054758 0.000372932 0.000419502 5 1 -0.000617460 0.000670591 0.000468001 6 6 0.000055042 0.000373052 -0.000419848 7 1 0.000617616 0.000670732 -0.000467745 8 6 0.000771374 -0.001844139 0.000726880 9 1 0.000256578 0.001106673 -0.000163622 10 1 0.001078326 -0.000306501 0.000010154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844139 RMS 0.000751275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003097978 RMS 0.001197922 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= -1.59D-03 DEPred=-1.88D-03 R= 8.47D-01 SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2332D-01 Trust test= 8.47D-01 RLast= 1.41D-01 DXMaxT set to 4.23D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01412 0.02210 0.02212 0.02948 0.02950 Eigenvalues --- 0.02950 0.02974 0.15374 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16386 0.22000 0.24126 Eigenvalues --- 0.33055 0.33126 0.33660 0.33933 0.33942 Eigenvalues --- 0.34212 0.40838 0.58359 0.584591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.37756296D-04 EMin= 1.41212950D-02 Quartic linear search produced a step of -0.11394. Iteration 1 RMS(Cart)= 0.01848917 RMS(Int)= 0.00010270 Iteration 2 RMS(Cart)= 0.00012247 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04994 -0.00014 0.00277 -0.00400 -0.00123 2.04872 R2 2.05063 0.00065 0.00271 -0.00185 0.00086 2.05150 R3 2.52789 -0.00042 -0.00060 0.00015 -0.00045 2.52745 R4 2.05544 0.00041 0.00374 -0.00379 -0.00005 2.05539 R5 2.79007 -0.00275 -0.00571 0.00111 -0.00460 2.78547 R6 2.05544 0.00041 0.00374 -0.00379 -0.00005 2.05539 R7 2.52789 -0.00042 -0.00060 0.00015 -0.00045 2.52745 R8 2.04994 -0.00014 0.00277 -0.00400 -0.00123 2.04872 R9 2.05063 0.00065 0.00271 -0.00185 0.00086 2.05150 A1 2.02104 0.00140 -0.00158 0.00979 0.00821 2.02925 A2 2.12604 -0.00094 0.00030 -0.00558 -0.00527 2.12076 A3 2.13604 -0.00046 0.00128 -0.00419 -0.00291 2.13314 A4 2.05926 0.00241 0.00400 0.00579 0.00979 2.06905 A5 2.21765 -0.00310 -0.00325 -0.00822 -0.01147 2.20619 A6 2.00617 0.00069 -0.00074 0.00243 0.00169 2.00787 A7 2.00618 0.00069 -0.00074 0.00243 0.00169 2.00787 A8 2.21765 -0.00310 -0.00325 -0.00822 -0.01147 2.20619 A9 2.05925 0.00241 0.00400 0.00579 0.00979 2.06905 A10 2.12604 -0.00094 0.00030 -0.00558 -0.00527 2.12076 A11 2.13604 -0.00046 0.00128 -0.00419 -0.00291 2.13314 A12 2.02104 0.00140 -0.00158 0.00979 0.00821 2.02925 D1 0.02797 -0.00001 -0.00267 0.00260 -0.00006 0.02790 D2 -3.12974 0.00003 -0.00175 0.00335 0.00159 -3.12815 D3 -3.10025 -0.00012 -0.00371 0.00052 -0.00318 -3.10344 D4 0.02522 -0.00009 -0.00279 0.00127 -0.00153 0.02370 D5 -2.87692 0.00028 -0.00313 0.02092 0.01779 -2.85913 D6 0.28036 0.00023 -0.00404 0.02017 0.01612 0.29648 D7 0.24898 0.00033 -0.00222 0.02168 0.01947 0.26845 D8 -2.87693 0.00028 -0.00313 0.02093 0.01780 -2.85913 D9 -3.12973 0.00003 -0.00176 0.00334 0.00158 -3.12815 D10 0.02523 -0.00009 -0.00278 0.00126 -0.00153 0.02370 D11 0.02797 -0.00001 -0.00267 0.00260 -0.00007 0.02790 D12 -3.10026 -0.00012 -0.00370 0.00052 -0.00317 -3.10344 Item Value Threshold Converged? Maximum Force 0.003098 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.049387 0.001800 NO RMS Displacement 0.018492 0.001200 NO Predicted change in Energy=-9.620047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538271 -0.504941 -0.047753 2 1 0 2.613673 -0.415342 0.056312 3 1 0 1.156205 -1.501418 -0.246746 4 6 0 0.735071 0.559703 0.053355 5 1 0 1.184716 1.536259 0.218205 6 6 0 -0.735068 0.559706 -0.053349 7 1 0 -1.184709 1.536264 -0.218203 8 6 0 -1.538274 -0.504933 0.047765 9 1 0 -2.613676 -0.415329 -0.056300 10 1 0 -1.156213 -1.501411 0.246763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084134 0.000000 3 H 1.085606 1.842720 0.000000 4 C 1.337468 2.116570 2.125002 0.000000 5 H 2.088595 2.424226 3.073186 1.087666 0.000000 6 C 2.510294 3.489529 2.804024 1.474006 2.170937 7 H 3.407373 4.279232 3.835127 2.170937 2.409279 8 C 3.078027 4.152922 2.887895 2.510294 3.407372 9 H 4.152922 5.228561 3.927831 3.489529 4.279232 10 H 2.887895 3.927831 2.364493 2.804024 3.835127 6 7 8 9 10 6 C 0.000000 7 H 1.087666 0.000000 8 C 1.337467 2.088595 0.000000 9 H 2.116570 2.424226 1.084134 0.000000 10 H 2.125002 3.073186 1.085605 1.842720 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 1.538416 -0.501478 -0.042886 2 1 0 2.613483 -0.411877 0.064586 3 1 0 1.156985 -1.497956 -0.243090 4 6 0 0.734897 0.563163 0.055680 5 1 0 1.184015 1.539720 0.221956 6 6 0 -0.734897 0.563163 -0.055680 7 1 0 -1.184015 1.539720 -0.221956 8 6 0 -1.538416 -0.501478 0.042886 9 1 0 -2.613483 -0.411877 -0.064585 10 1 0 -1.156985 -1.497955 0.243090 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3917516 5.6530166 4.4988121 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6460694619 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1668024. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.135184674 A.U. after 12 cycles Convg = 0.6655D-08 -V/T = 2.0095 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 -0.000036772 -0.000656405 -0.000387214 2 1 0.000274696 0.000261950 0.000117888 3 1 -0.000343109 0.000050242 -0.000148181 4 6 0.000054512 0.000087434 0.000314537 5 1 0.000030985 0.000256768 0.000288321 6 6 -0.000054407 0.000087635 -0.000314512 7 1 -0.000030977 0.000256785 -0.000288361 8 6 0.000036664 -0.000656582 0.000387283 9 1 -0.000274705 0.000261957 -0.000117916 10 1 0.000343114 0.000050217 0.000148155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656582 RMS 0.000275931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000657877 RMS 0.000297287 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.25D-04 DEPred=-9.62D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 4.47D-02 DXNew= 7.1194D-01 1.3404D-01 Trust test= 1.30D+00 RLast= 4.47D-02 DXMaxT set to 4.23D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00988 0.02213 0.02224 0.02946 0.02950 Eigenvalues --- 0.02950 0.02995 0.14553 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16656 0.22000 0.22874 Eigenvalues --- 0.32866 0.33126 0.33739 0.33933 0.33942 Eigenvalues --- 0.34233 0.41804 0.58359 0.590431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.19759572D-05 EMin= 9.88247395D-03 Quartic linear search produced a step of 0.41431. Iteration 1 RMS(Cart)= 0.02540387 RMS(Int)= 0.00030483 Iteration 2 RMS(Cart)= 0.00042479 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04872 0.00031 -0.00051 0.00073 0.00022 2.04893 R2 2.05150 0.00010 0.00036 -0.00034 0.00002 2.05152 R3 2.52745 0.00024 -0.00019 0.00080 0.00062 2.52807 R4 2.05539 0.00029 -0.00002 0.00031 0.00029 2.05568 R5 2.78547 -0.00001 -0.00191 0.00189 -0.00001 2.78545 R6 2.05539 0.00029 -0.00002 0.00031 0.00029 2.05568 R7 2.52745 0.00024 -0.00018 0.00081 0.00062 2.52807 R8 2.04872 0.00031 -0.00051 0.00073 0.00022 2.04893 R9 2.05150 0.00010 0.00036 -0.00034 0.00002 2.05152 A1 2.02925 0.00040 0.00340 0.00324 0.00664 2.03589 A2 2.12076 -0.00011 -0.00219 -0.00052 -0.00271 2.11805 A3 2.13314 -0.00030 -0.00120 -0.00275 -0.00395 2.12918 A4 2.06905 0.00041 0.00406 0.00090 0.00496 2.07400 A5 2.20619 -0.00066 -0.00475 -0.00241 -0.00717 2.19902 A6 2.00787 0.00025 0.00070 0.00147 0.00217 2.01004 A7 2.00787 0.00025 0.00070 0.00147 0.00217 2.01004 A8 2.20619 -0.00066 -0.00475 -0.00241 -0.00717 2.19902 A9 2.06905 0.00041 0.00406 0.00090 0.00496 2.07400 A10 2.12076 -0.00011 -0.00219 -0.00052 -0.00271 2.11805 A11 2.13314 -0.00030 -0.00120 -0.00275 -0.00395 2.12918 A12 2.02925 0.00040 0.00340 0.00324 0.00664 2.03589 D1 0.02790 0.00007 -0.00003 0.00434 0.00431 0.03221 D2 -3.12815 0.00002 0.00066 0.00064 0.00130 -3.12685 D3 -3.10344 0.00013 -0.00132 0.00807 0.00675 -3.09669 D4 0.02370 0.00008 -0.00063 0.00437 0.00374 0.02743 D5 -2.85913 0.00036 0.00737 0.03440 0.04177 -2.81736 D6 0.29648 0.00041 0.00668 0.03798 0.04466 0.34115 D7 0.26845 0.00031 0.00807 0.03080 0.03887 0.30732 D8 -2.85913 0.00036 0.00738 0.03439 0.04177 -2.81736 D9 -3.12815 0.00002 0.00065 0.00064 0.00130 -3.12685 D10 0.02370 0.00008 -0.00063 0.00437 0.00373 0.02743 D11 0.02790 0.00007 -0.00003 0.00434 0.00431 0.03221 D12 -3.10344 0.00013 -0.00132 0.00806 0.00675 -3.09669 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.072281 0.001800 NO RMS Displacement 0.025387 0.001200 NO Predicted change in Energy=-4.439065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533247 -0.505738 -0.056074 2 1 0 2.607738 -0.421695 0.062256 3 1 0 1.144362 -1.493121 -0.284995 4 6 0 0.734434 0.560930 0.061455 5 1 0 1.182864 1.533886 0.250192 6 6 0 -0.734432 0.560933 -0.061449 7 1 0 -1.182857 1.533891 -0.250191 8 6 0 -1.533250 -0.505730 0.056086 9 1 0 -2.607741 -0.421682 -0.062242 10 1 0 -1.144370 -1.493114 0.285011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084249 0.000000 3 H 1.085615 1.846619 0.000000 4 C 1.337796 2.115377 2.123015 0.000000 5 H 2.092041 2.426909 3.074196 1.087821 0.000000 6 C 2.506029 3.485823 2.792665 1.473998 2.172505 7 H 3.402203 4.276745 3.818372 2.172505 2.418061 8 C 3.068547 4.141845 2.874175 2.506029 3.402203 9 H 4.141845 5.216965 3.908437 3.485823 4.276745 10 H 2.874175 3.908436 2.358645 2.792665 3.818371 6 7 8 9 10 6 C 0.000000 7 H 1.087821 0.000000 8 C 1.337796 2.092041 0.000000 9 H 2.115378 2.426909 1.084249 0.000000 10 H 2.123015 3.074196 1.085615 1.846620 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 -1.533472 -0.502419 0.049582 2 1 0 -2.607452 -0.418374 -0.073301 3 1 0 -1.145564 -1.489802 0.280151 4 6 0 -0.734166 0.564247 -0.064564 5 1 0 -1.181789 1.537204 -0.255203 6 6 0 0.734166 0.564247 0.064564 7 1 0 1.181789 1.537204 0.255202 8 6 0 1.533472 -0.502419 -0.049582 9 1 0 2.607452 -0.418373 0.073298 10 1 0 1.145564 -1.489802 -0.280150 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2910073 5.6786379 4.5196894 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7093929643 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1668024. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.135256399 A.U. after 13 cycles Convg = 0.2984D-08 -V/T = 2.0095 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 0.000002222 0.000557802 -0.000280468 2 1 0.000223126 -0.000284663 0.000049290 3 1 0.000149143 -0.000005617 -0.000097315 4 6 -0.000166913 -0.000284090 0.000041407 5 1 0.000198759 0.000016521 0.000330317 6 6 0.000166883 -0.000284049 -0.000041348 7 1 -0.000198794 0.000016486 -0.000330331 8 6 -0.000002155 0.000557897 0.000280492 9 1 -0.000223121 -0.000284681 -0.000049370 10 1 -0.000149150 -0.000005605 0.000097326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557897 RMS 0.000232957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000431381 RMS 0.000236810 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.17D-05 DEPred=-4.44D-05 R= 1.62D+00 SS= 1.41D+00 RLast= 8.63D-02 DXNew= 7.1194D-01 2.5896D-01 Trust test= 1.62D+00 RLast= 8.63D-02 DXMaxT set to 4.23D-01 Eigenvalues --- 0.00228 0.02214 0.02227 0.02927 0.02950 Eigenvalues --- 0.02950 0.02980 0.15799 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.17844 0.22000 0.32218 Eigenvalues --- 0.33126 0.33259 0.33933 0.33942 0.34153 Eigenvalues --- 0.35212 0.47445 0.58359 0.587131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.27826106D-05. DIIS coeffs: 2.87280 -1.87280 Iteration 1 RMS(Cart)= 0.08855385 RMS(Int)= 0.00364840 Iteration 2 RMS(Cart)= 0.00511644 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04893 0.00020 0.00041 -0.00133 -0.00092 2.04801 R2 2.05152 -0.00003 0.00003 -0.00083 -0.00079 2.05072 R3 2.52807 0.00004 0.00116 -0.00017 0.00099 2.52906 R4 2.05568 0.00015 0.00055 -0.00104 -0.00049 2.05519 R5 2.78545 0.00041 -0.00003 0.00116 0.00114 2.78659 R6 2.05568 0.00015 0.00055 -0.00104 -0.00049 2.05519 R7 2.52807 0.00004 0.00116 -0.00017 0.00099 2.52906 R8 2.04893 0.00020 0.00041 -0.00133 -0.00092 2.04801 R9 2.05152 -0.00003 0.00003 -0.00083 -0.00079 2.05072 A1 2.03589 -0.00029 0.01244 0.00230 0.01474 2.05062 A2 2.11805 0.00030 -0.00507 0.00021 -0.00487 2.11319 A3 2.12918 -0.00001 -0.00741 -0.00250 -0.00991 2.11927 A4 2.07400 -0.00035 0.00928 0.00123 0.01050 2.08451 A5 2.19902 0.00034 -0.01342 -0.00356 -0.01699 2.18203 A6 2.01004 0.00001 0.00407 0.00232 0.00638 2.01642 A7 2.01004 0.00001 0.00407 0.00232 0.00638 2.01642 A8 2.19902 0.00034 -0.01342 -0.00356 -0.01699 2.18203 A9 2.07400 -0.00035 0.00928 0.00123 0.01050 2.08451 A10 2.11805 0.00030 -0.00507 0.00021 -0.00487 2.11319 A11 2.12918 -0.00001 -0.00741 -0.00250 -0.00991 2.11927 A12 2.03589 -0.00029 0.01244 0.00230 0.01474 2.05062 D1 0.03221 0.00008 0.00808 0.00744 0.01552 0.04774 D2 -3.12685 0.00006 0.00243 0.00638 0.00881 -3.11804 D3 -3.09669 0.00011 0.01264 0.00596 0.01861 -3.07808 D4 0.02743 0.00008 0.00700 0.00490 0.01189 0.03933 D5 -2.81736 0.00040 0.07822 0.07571 0.15393 -2.66343 D6 0.34115 0.00043 0.08364 0.07674 0.16037 0.50152 D7 0.30732 0.00037 0.07280 0.07468 0.14750 0.45482 D8 -2.81736 0.00040 0.07822 0.07572 0.15394 -2.66342 D9 -3.12685 0.00006 0.00243 0.00638 0.00880 -3.11806 D10 0.02743 0.00008 0.00699 0.00491 0.01189 0.03932 D11 0.03221 0.00008 0.00807 0.00744 0.01552 0.04773 D12 -3.09669 0.00011 0.01264 0.00596 0.01861 -3.07807 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000237 0.000300 YES Maximum Displacement 0.256624 0.001800 NO RMS Displacement 0.088451 0.001200 NO Predicted change in Energy=-1.134257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527124 -0.503540 -0.088682 2 1 0 2.595465 -0.436893 0.080853 3 1 0 1.131172 -1.457777 -0.420795 4 6 0 0.731934 0.558193 0.088799 5 1 0 1.170641 1.514279 0.364894 6 6 0 -0.731932 0.558196 -0.088797 7 1 0 -1.170634 1.514283 -0.364892 8 6 0 -1.527127 -0.503532 0.088692 9 1 0 -2.595469 -0.436878 -0.080833 10 1 0 -1.131179 -1.457770 0.420808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083760 0.000000 3 H 1.085194 1.854187 0.000000 4 C 1.338321 2.112582 2.117360 0.000000 5 H 2.098667 2.432668 3.074408 1.087562 0.000000 6 C 2.496120 3.477147 2.765055 1.474600 2.177088 7 H 3.380207 4.264889 3.759599 2.177088 2.452378 8 C 3.059397 4.123138 2.869968 2.496120 3.380207 9 H 4.123139 5.193451 3.878874 3.477147 4.264887 10 H 2.869967 3.878870 2.413820 2.765055 3.759597 6 7 8 9 10 6 C 0.000000 7 H 1.087562 0.000000 8 C 1.338321 2.098667 0.000000 9 H 2.112582 2.432668 1.083760 0.000000 10 H 2.117360 3.074408 1.085194 1.854187 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 1.527936 -0.500040 -0.073422 2 1 0 2.594528 -0.433391 0.106780 3 1 0 1.135325 -1.454278 -0.409479 4 6 0 0.731009 0.561690 0.096106 5 1 0 1.166932 1.517776 0.376575 6 6 0 -0.731009 0.561689 -0.096108 7 1 0 -1.166933 1.517777 -0.376570 8 6 0 -1.527935 -0.500041 0.073422 9 1 0 -2.594530 -0.433389 -0.106770 10 1 0 -1.135323 -1.454279 0.409476 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1963457 5.6934947 4.5687242 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.8199453103 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1668024. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.135384567 A.U. after 13 cycles Convg = 0.3847D-08 -V/T = 2.0095 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 -0.000751736 0.002886758 0.000462583 2 1 0.000693556 -0.001245005 -0.000329491 3 1 0.000907410 -0.000455110 0.000066963 4 6 -0.001032396 -0.001269162 -0.000774886 5 1 0.000656374 0.000082360 0.000470996 6 6 0.001032282 -0.001269077 0.000775120 7 1 -0.000656487 0.000082261 -0.000471083 8 6 0.000751971 0.002887212 -0.000462425 9 1 -0.000693523 -0.001245132 0.000329215 10 1 -0.000907451 -0.000455105 -0.000066991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887212 RMS 0.001040037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001616147 RMS 0.000742149 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.28D-04 DEPred=-1.13D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 3.13D-01 DXNew= 7.1194D-01 9.3936D-01 Trust test= 1.13D+00 RLast= 3.13D-01 DXMaxT set to 7.12D-01 Eigenvalues --- 0.00208 0.02217 0.02237 0.02950 0.02950 Eigenvalues --- 0.02968 0.03021 0.15889 0.15998 0.16000 Eigenvalues --- 0.16000 0.16103 0.19019 0.22001 0.30739 Eigenvalues --- 0.33126 0.33528 0.33933 0.33942 0.34064 Eigenvalues --- 0.39418 0.47150 0.58359 0.596391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.83049318D-05. DIIS coeffs: 1.39370 -2.14745 1.75375 Iteration 1 RMS(Cart)= 0.00573543 RMS(Int)= 0.00001492 Iteration 2 RMS(Cart)= 0.00001448 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04801 0.00055 -0.00075 0.00174 0.00099 2.04900 R2 2.05072 0.00005 -0.00034 0.00054 0.00019 2.05091 R3 2.52906 -0.00046 -0.00070 -0.00030 -0.00100 2.52806 R4 2.05519 0.00046 -0.00071 0.00165 0.00095 2.05614 R5 2.78659 0.00046 0.00047 -0.00049 -0.00002 2.78657 R6 2.05519 0.00046 -0.00071 0.00165 0.00095 2.05614 R7 2.52906 -0.00046 -0.00070 -0.00030 -0.00100 2.52806 R8 2.04801 0.00055 -0.00075 0.00174 0.00099 2.04900 R9 2.05072 0.00005 -0.00034 0.00054 0.00019 2.05091 A1 2.05062 -0.00162 -0.00584 -0.00202 -0.00785 2.04277 A2 2.11319 0.00115 0.00283 0.00268 0.00552 2.11871 A3 2.11927 0.00046 0.00303 -0.00070 0.00234 2.12161 A4 2.08451 -0.00132 -0.00456 0.00018 -0.00437 2.08014 A5 2.18203 0.00148 0.00588 -0.00225 0.00364 2.18566 A6 2.01642 -0.00016 -0.00130 0.00208 0.00079 2.01721 A7 2.01642 -0.00016 -0.00130 0.00208 0.00079 2.01721 A8 2.18203 0.00148 0.00588 -0.00225 0.00364 2.18566 A9 2.08451 -0.00132 -0.00456 0.00018 -0.00437 2.08014 A10 2.11319 0.00115 0.00283 0.00268 0.00552 2.11871 A11 2.11927 0.00046 0.00303 -0.00070 0.00234 2.12161 A12 2.05062 -0.00162 -0.00584 -0.00202 -0.00786 2.04277 D1 0.04774 -0.00009 -0.00145 -0.00473 -0.00619 0.04154 D2 -3.11804 -0.00004 0.00119 -0.00425 -0.00305 -3.12109 D3 -3.07808 -0.00008 -0.00451 -0.00187 -0.00639 -3.08447 D4 0.03933 -0.00003 -0.00187 -0.00138 -0.00324 0.03608 D5 -2.66343 0.00024 -0.01265 0.01461 0.00197 -2.66146 D6 0.50152 0.00022 -0.01519 0.01415 -0.00102 0.50050 D7 0.45482 0.00027 -0.01010 0.01506 0.00495 0.45977 D8 -2.66342 0.00024 -0.01264 0.01461 0.00196 -2.66146 D9 -3.11806 -0.00004 0.00119 -0.00424 -0.00304 -3.12109 D10 0.03932 -0.00003 -0.00187 -0.00138 -0.00324 0.03608 D11 0.04773 -0.00009 -0.00145 -0.00473 -0.00619 0.04154 D12 -3.07807 -0.00008 -0.00451 -0.00188 -0.00640 -3.08447 Item Value Threshold Converged? Maximum Force 0.001616 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.016172 0.001800 NO RMS Displacement 0.005733 0.001200 NO Predicted change in Energy=-1.416628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530531 -0.501306 -0.088274 2 1 0 2.600127 -0.435828 0.077104 3 1 0 1.139729 -1.459089 -0.416596 4 6 0 0.732009 0.557434 0.088146 5 1 0 1.171657 1.513051 0.366331 6 6 0 -0.732007 0.557437 -0.088140 7 1 0 -1.171651 1.513055 -0.366331 8 6 0 -1.530535 -0.501298 0.088287 9 1 0 -2.600130 -0.435815 -0.077091 10 1 0 -1.139737 -1.459082 0.416611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084285 0.000000 3 H 1.085297 1.850288 0.000000 4 C 1.337794 2.115788 2.118341 0.000000 5 H 2.095971 2.433580 3.073697 1.088064 0.000000 6 C 2.498003 3.480948 2.770859 1.474591 2.177999 7 H 3.381827 4.268617 3.765454 2.177999 2.455175 8 C 3.066153 4.131196 2.881420 2.498002 3.381827 9 H 4.131196 5.202543 3.892159 3.480948 4.268617 10 H 2.881419 3.892158 2.426973 2.770858 3.765454 6 7 8 9 10 6 C 0.000000 7 H 1.088064 0.000000 8 C 1.337794 2.095971 0.000000 9 H 2.115788 2.433580 1.084285 0.000000 10 H 2.118340 3.073697 1.085297 1.850288 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 -1.531355 -0.498298 0.072638 2 1 0 -2.599206 -0.432818 -0.103659 3 1 0 -1.143930 -1.456082 0.404939 4 6 0 -0.731069 0.560439 -0.095618 5 1 0 -1.167850 1.516057 -0.378283 6 6 0 0.731069 0.560439 0.095618 7 1 0 1.167850 1.516057 0.378283 8 6 0 1.531355 -0.498299 -0.072638 9 1 0 2.599206 -0.432818 0.103658 10 1 0 1.143929 -1.456082 -0.404936 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2745018 5.6721001 4.5576252 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7750764963 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1668024. SCF Done: E(RB3LYP) = -155.135433638 A.U. after 12 cycles Convg = 0.3004D-08 -V/T = 2.0095 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 -0.000344988 0.001363984 0.000140850 2 1 0.000258315 -0.000549676 -0.000060853 3 1 0.000439778 -0.000297293 -0.000099008 4 6 -0.000481255 -0.000591259 -0.000285793 5 1 0.000202926 0.000074251 0.000160746 6 6 0.000481246 -0.000591311 0.000285786 7 1 -0.000202932 0.000074253 -0.000160651 8 6 0.000345055 0.001364012 -0.000141119 9 1 -0.000258322 -0.000549703 0.000060869 10 1 -0.000439823 -0.000297258 0.000099174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364012 RMS 0.000476027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000766990 RMS 0.000347597 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 1 2 3 4 5 6 DE= -4.91D-05 DEPred=-1.42D-05 R= 3.46D+00 SS= 1.41D+00 RLast= 2.23D-02 DXNew= 1.1973D+00 6.6962D-02 Trust test= 3.46D+00 RLast= 2.23D-02 DXMaxT set to 7.12D-01 Eigenvalues --- 0.00160 0.02215 0.02245 0.02950 0.02950 Eigenvalues --- 0.02966 0.03065 0.12184 0.15989 0.15998 Eigenvalues --- 0.16000 0.16000 0.16729 0.22001 0.22796 Eigenvalues --- 0.33126 0.33342 0.33933 0.33942 0.34224 Eigenvalues --- 0.34999 0.40352 0.58359 0.584481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.19337371D-05. DIIS coeffs: 1.82469 -0.17589 -1.63246 0.98366 Iteration 1 RMS(Cart)= 0.03497883 RMS(Int)= 0.00053731 Iteration 2 RMS(Cart)= 0.00076530 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04900 0.00021 0.00000 0.00076 0.00076 2.04977 R2 2.05091 0.00013 -0.00037 0.00109 0.00072 2.05163 R3 2.52806 -0.00020 -0.00079 -0.00025 -0.00104 2.52703 R4 2.05614 0.00019 0.00018 0.00089 0.00107 2.05721 R5 2.78657 0.00006 0.00074 -0.00165 -0.00091 2.78567 R6 2.05614 0.00019 0.00018 0.00089 0.00107 2.05721 R7 2.52806 -0.00020 -0.00079 -0.00025 -0.00104 2.52703 R8 2.04900 0.00021 0.00000 0.00076 0.00076 2.04977 R9 2.05091 0.00013 -0.00037 0.00109 0.00072 2.05163 A1 2.04277 -0.00074 -0.00345 -0.00157 -0.00502 2.03775 A2 2.11871 0.00043 0.00406 0.00021 0.00427 2.12298 A3 2.12161 0.00032 -0.00061 0.00133 0.00073 2.12234 A4 2.08014 -0.00054 -0.00166 0.00111 -0.00055 2.07959 A5 2.18566 0.00077 -0.00098 -0.00039 -0.00137 2.18430 A6 2.01721 -0.00022 0.00265 -0.00076 0.00189 2.01910 A7 2.01721 -0.00022 0.00265 -0.00076 0.00189 2.01910 A8 2.18566 0.00077 -0.00098 -0.00039 -0.00137 2.18430 A9 2.08014 -0.00054 -0.00166 0.00111 -0.00055 2.07959 A10 2.11871 0.00043 0.00406 0.00021 0.00427 2.12298 A11 2.12161 0.00032 -0.00061 0.00133 0.00073 2.12234 A12 2.04277 -0.00074 -0.00345 -0.00157 -0.00502 2.03775 D1 0.04154 0.00006 0.00072 0.00164 0.00236 0.04390 D2 -3.12109 0.00003 0.00193 -0.00064 0.00129 -3.11980 D3 -3.08447 0.00008 0.00016 0.00378 0.00394 -3.08053 D4 0.03608 0.00005 0.00137 0.00150 0.00287 0.03895 D5 -2.66146 0.00019 0.06041 0.00316 0.06357 -2.59789 D6 0.50050 0.00022 0.05928 0.00536 0.06464 0.56514 D7 0.45977 0.00016 0.06154 0.00098 0.06251 0.52228 D8 -2.66146 0.00019 0.06041 0.00317 0.06357 -2.59789 D9 -3.12109 0.00003 0.00193 -0.00065 0.00129 -3.11981 D10 0.03608 0.00005 0.00137 0.00150 0.00287 0.03895 D11 0.04154 0.00006 0.00072 0.00164 0.00236 0.04390 D12 -3.08447 0.00008 0.00016 0.00379 0.00395 -3.08053 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.097260 0.001800 NO RMS Displacement 0.035004 0.001200 NO Predicted change in Energy=-3.663951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534147 -0.496829 -0.101190 2 1 0 2.601908 -0.438724 0.080633 3 1 0 1.151697 -1.444367 -0.468062 4 6 0 0.730475 0.553194 0.098284 5 1 0 1.164344 1.500988 0.412228 6 6 0 -0.730473 0.553197 -0.098278 7 1 0 -1.164337 1.500992 -0.412226 8 6 0 -1.534150 -0.496821 0.101201 9 1 0 -2.601911 -0.438711 -0.080621 10 1 0 -1.151704 -1.444359 0.468079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084689 0.000000 3 H 1.085676 1.848107 0.000000 4 C 1.337246 2.118130 2.118591 0.000000 5 H 2.095620 2.437012 3.074116 1.088630 0.000000 6 C 2.496210 3.481477 2.769398 1.474112 2.179278 7 H 3.371920 4.264975 3.747301 2.179278 2.470319 8 C 3.074964 4.136517 2.904423 2.496210 3.371920 9 H 4.136517 5.206317 3.905256 3.481477 4.264974 10 H 2.904424 3.905256 2.486366 2.769398 3.747301 6 7 8 9 10 6 C 0.000000 7 H 1.088630 0.000000 8 C 1.337246 2.095620 0.000000 9 H 2.118130 2.437012 1.084689 0.000000 10 H 2.118591 3.074115 1.085676 1.848107 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 1.535360 -0.493900 -0.080741 2 1 0 2.600604 -0.435793 0.115296 3 1 0 1.157836 -1.441439 -0.452680 4 6 0 0.729099 0.556120 0.108007 5 1 0 1.158743 1.503914 0.427708 6 6 0 -0.729099 0.556120 -0.108008 7 1 0 -1.158743 1.503914 -0.427707 8 6 0 -1.535360 -0.493900 0.080741 9 1 0 -2.600604 -0.435793 -0.115295 10 1 0 -1.157836 -1.441438 0.452681 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3797467 5.6391519 4.5622306 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7530605435 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1668024. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.135459071 A.U. after 13 cycles Convg = 0.3388D-08 -V/T = 2.0096 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 -0.000055228 0.000075478 -0.000015834 2 1 0.000009151 -0.000012219 0.000006200 3 1 0.000037361 -0.000010189 0.000073616 4 6 0.000056674 -0.000047094 -0.000075033 5 1 -0.000009306 -0.000005994 0.000004354 6 6 -0.000056673 -0.000047059 0.000075068 7 1 0.000009295 -0.000006009 -0.000004404 8 6 0.000055234 0.000075534 0.000015972 9 1 -0.000009154 -0.000012233 -0.000006253 10 1 -0.000037354 -0.000010216 -0.000073684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075534 RMS 0.000042742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095979 RMS 0.000044785 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= -2.54D-05 DEPred=-3.66D-05 R= 6.94D-01 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.1973D+00 3.8346D-01 Trust test= 6.94D-01 RLast= 1.28D-01 DXMaxT set to 7.12D-01 Eigenvalues --- 0.00287 0.02214 0.02239 0.02937 0.02950 Eigenvalues --- 0.02951 0.03019 0.10683 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16670 0.22001 0.22448 Eigenvalues --- 0.33126 0.33324 0.33933 0.33942 0.34193 Eigenvalues --- 0.34764 0.40192 0.58334 0.583591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.00990172D-07. DIIS coeffs: 0.80742 0.18970 -0.05268 -0.09762 0.15318 Iteration 1 RMS(Cart)= 0.01536800 RMS(Int)= 0.00010837 Iteration 2 RMS(Cart)= 0.00015702 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04977 0.00001 -0.00013 0.00014 0.00001 2.04977 R2 2.05163 -0.00003 -0.00010 0.00005 -0.00004 2.05159 R3 2.52703 -0.00006 0.00005 -0.00004 0.00001 2.52704 R4 2.05721 -0.00001 -0.00023 0.00010 -0.00012 2.05709 R5 2.78567 0.00003 0.00011 -0.00005 0.00006 2.78573 R6 2.05721 -0.00001 -0.00023 0.00010 -0.00012 2.05709 R7 2.52703 -0.00006 0.00005 -0.00004 0.00001 2.52704 R8 2.04977 0.00001 -0.00013 0.00014 0.00001 2.04977 R9 2.05163 -0.00003 -0.00010 0.00005 -0.00004 2.05159 A1 2.03775 -0.00004 -0.00085 0.00002 -0.00083 2.03692 A2 2.12298 -0.00001 -0.00015 -0.00018 -0.00033 2.12265 A3 2.12234 0.00005 0.00101 0.00017 0.00118 2.12352 A4 2.07959 -0.00004 -0.00122 0.00017 -0.00106 2.07854 A5 2.18430 0.00010 0.00229 0.00006 0.00236 2.18666 A6 2.01910 -0.00005 -0.00105 -0.00023 -0.00128 2.01782 A7 2.01910 -0.00005 -0.00105 -0.00023 -0.00128 2.01782 A8 2.18430 0.00010 0.00229 0.00006 0.00236 2.18666 A9 2.07959 -0.00004 -0.00122 0.00017 -0.00106 2.07854 A10 2.12298 -0.00001 -0.00015 -0.00018 -0.00033 2.12265 A11 2.12234 0.00005 0.00101 0.00017 0.00118 2.12352 A12 2.03775 -0.00004 -0.00085 0.00002 -0.00083 2.03692 D1 0.04390 -0.00001 -0.00196 0.00031 -0.00165 0.04225 D2 -3.11980 0.00001 -0.00093 0.00054 -0.00038 -3.12019 D3 -3.08053 -0.00007 -0.00281 -0.00085 -0.00366 -3.08419 D4 0.03895 -0.00005 -0.00178 -0.00061 -0.00239 0.03656 D5 -2.59789 -0.00005 -0.02720 0.00031 -0.02689 -2.62478 D6 0.56514 -0.00007 -0.02820 0.00007 -0.02812 0.53701 D7 0.52228 -0.00003 -0.02620 0.00054 -0.02566 0.49662 D8 -2.59789 -0.00005 -0.02720 0.00031 -0.02689 -2.62478 D9 -3.11981 0.00001 -0.00093 0.00054 -0.00038 -3.12019 D10 0.03895 -0.00005 -0.00178 -0.00061 -0.00239 0.03656 D11 0.04390 -0.00001 -0.00196 0.00031 -0.00165 0.04225 D12 -3.08053 -0.00007 -0.00281 -0.00085 -0.00366 -3.08419 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.043844 0.001800 NO RMS Displacement 0.015377 0.001200 NO Predicted change in Energy=-1.938385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534075 -0.497953 -0.095977 2 1 0 2.602908 -0.436420 0.078288 3 1 0 1.150713 -1.451868 -0.444861 4 6 0 0.731133 0.554504 0.093393 5 1 0 1.167345 1.505998 0.392313 6 6 0 -0.731131 0.554507 -0.093387 7 1 0 -1.167338 1.506002 -0.392311 8 6 0 -1.534078 -0.497944 0.095989 9 1 0 -2.602910 -0.436407 -0.078277 10 1 0 -1.150721 -1.451860 0.444878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084692 0.000000 3 H 1.085652 1.847617 0.000000 4 C 1.337252 2.117947 2.119267 0.000000 5 H 2.094931 2.435660 3.074103 1.088566 0.000000 6 C 2.497766 3.482416 2.773159 1.474145 2.178406 7 H 3.376579 4.267226 3.758340 2.178406 2.463003 8 C 3.074153 4.137481 2.900103 2.497766 3.376579 9 H 4.137481 5.208172 3.905795 3.482416 4.267226 10 H 2.900103 3.905795 2.467435 2.773159 3.758340 6 7 8 9 10 6 C 0.000000 7 H 1.088566 0.000000 8 C 1.337252 2.094931 0.000000 9 H 2.117947 2.435660 1.084692 0.000000 10 H 2.119267 3.074103 1.085652 1.847617 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 -1.535142 -0.495086 0.077099 2 1 0 -2.601749 -0.433551 -0.110305 3 1 0 -1.156104 -1.449002 0.430677 4 6 0 -0.729927 0.557368 -0.102380 5 1 0 -1.162426 1.508863 -0.406646 6 6 0 0.729927 0.557368 0.102380 7 1 0 1.162426 1.508863 0.406646 8 6 0 1.535142 -0.495086 -0.077100 9 1 0 2.601749 -0.433551 0.110305 10 1 0 1.156104 -1.449002 -0.430676 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3681614 5.6445087 4.5554266 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7450142985 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1668024. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.135459871 A.U. after 13 cycles Convg = 0.3561D-08 -V/T = 2.0096 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 0.000018628 0.000000489 0.000003651 2 1 -0.000007608 -0.000000946 0.000016501 3 1 0.000017192 0.000013321 -0.000040452 4 6 -0.000017995 -0.000007905 0.000029959 5 1 -0.000012553 -0.000004955 -0.000006493 6 6 0.000017994 -0.000007917 -0.000029967 7 1 0.000012553 -0.000004953 0.000006505 8 6 -0.000018622 0.000000482 -0.000003684 9 1 0.000007605 -0.000000942 -0.000016490 10 1 -0.000017195 0.000013326 0.000040469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040469 RMS 0.000016951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058602 RMS 0.000027768 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 1 2 3 4 5 6 7 8 DE= -8.00D-07 DEPred=-1.94D-06 R= 4.13D-01 Trust test= 4.13D-01 RLast= 5.44D-02 DXMaxT set to 7.12D-01 Eigenvalues --- 0.00326 0.02214 0.02271 0.02950 0.02950 Eigenvalues --- 0.02953 0.03279 0.11046 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16616 0.22001 0.22666 Eigenvalues --- 0.33126 0.33310 0.33933 0.33942 0.34161 Eigenvalues --- 0.34812 0.40085 0.58338 0.583591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.60952159D-07. DIIS coeffs: 0.77690 0.32285 -0.16571 0.05712 0.00885 Iteration 1 RMS(Cart)= 0.00618528 RMS(Int)= 0.00001727 Iteration 2 RMS(Cart)= 0.00002473 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 2.04977 -0.00001 0.00002 -0.00001 0.00000 2.04978 R2 2.05159 0.00000 0.00008 -0.00009 -0.00002 2.05157 R3 2.52704 0.00001 -0.00005 -0.00001 -0.00005 2.52699 R4 2.05709 -0.00001 0.00008 -0.00005 0.00003 2.05712 R5 2.78573 0.00000 -0.00011 0.00007 -0.00005 2.78568 R6 2.05709 -0.00001 0.00008 -0.00005 0.00003 2.05712 R7 2.52704 0.00001 -0.00005 -0.00001 -0.00005 2.52699 R8 2.04977 -0.00001 0.00002 -0.00001 0.00000 2.04978 R9 2.05159 0.00000 0.00008 -0.00009 -0.00002 2.05157 A1 2.03692 0.00000 0.00007 0.00010 0.00018 2.03710 A2 2.12265 -0.00001 0.00018 -0.00009 0.00008 2.12273 A3 2.12352 0.00001 -0.00026 -0.00001 -0.00027 2.12325 A4 2.07854 -0.00002 0.00038 -0.00006 0.00031 2.07885 A5 2.18666 0.00005 -0.00075 0.00014 -0.00061 2.18605 A6 2.01782 -0.00004 0.00037 -0.00008 0.00029 2.01811 A7 2.01782 -0.00004 0.00037 -0.00008 0.00029 2.01811 A8 2.18666 0.00005 -0.00075 0.00014 -0.00061 2.18605 A9 2.07854 -0.00002 0.00038 -0.00006 0.00031 2.07885 A10 2.12265 -0.00001 0.00018 -0.00009 0.00008 2.12273 A11 2.12352 0.00001 -0.00026 -0.00001 -0.00027 2.12325 A12 2.03692 0.00000 0.00007 0.00010 0.00018 2.03710 D1 0.04225 0.00002 0.00088 -0.00006 0.00081 0.04306 D2 -3.12019 0.00000 0.00034 -0.00016 0.00018 -3.12001 D3 -3.08419 0.00005 0.00147 0.00005 0.00152 -3.08267 D4 0.03656 0.00003 0.00093 -0.00004 0.00089 0.03745 D5 -2.62478 0.00004 0.01085 0.00001 0.01086 -2.61392 D6 0.53701 0.00006 0.01137 0.00010 0.01147 0.54848 D7 0.49662 0.00002 0.01033 -0.00008 0.01025 0.50687 D8 -2.62478 0.00004 0.01085 0.00001 0.01086 -2.61392 D9 -3.12019 0.00000 0.00034 -0.00015 0.00018 -3.12001 D10 0.03656 0.00003 0.00093 -0.00004 0.00089 0.03745 D11 0.04225 0.00002 0.00088 -0.00006 0.00081 0.04306 D12 -3.08419 0.00005 0.00147 0.00005 0.00152 -3.08267 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.017750 0.001800 NO RMS Displacement 0.006186 0.001200 NO Predicted change in Energy=-9.533759D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534425 -0.497449 -0.098159 2 1 0 2.602805 -0.436905 0.079211 3 1 0 1.151926 -1.449034 -0.454254 4 6 0 0.730874 0.553762 0.095303 5 1 0 1.165963 1.503889 0.400201 6 6 0 -0.730872 0.553765 -0.095296 7 1 0 -1.165956 1.503893 -0.400199 8 6 0 -1.534428 -0.497441 0.098171 9 1 0 -2.602808 -0.436893 -0.079200 10 1 0 -1.151934 -1.449026 0.454271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084694 0.000000 3 H 1.085643 1.847712 0.000000 4 C 1.337223 2.117972 2.119077 0.000000 5 H 2.095109 2.436028 3.074092 1.088580 0.000000 6 C 2.497324 3.482138 2.772180 1.474120 2.178586 7 H 3.374708 4.266156 3.754367 2.178586 2.465458 8 C 3.075127 4.137720 2.902964 2.497324 3.374708 9 H 4.137720 5.208023 3.906805 3.482138 4.266156 10 H 2.902964 3.906805 2.476528 2.772180 3.754367 6 7 8 9 10 6 C 0.000000 7 H 1.088580 0.000000 8 C 1.337223 2.095109 0.000000 9 H 2.117972 2.436028 1.084694 0.000000 10 H 2.119077 3.074092 1.085643 1.847712 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 -1.535556 -0.494503 0.078543 2 1 0 -2.601582 -0.433957 -0.112468 3 1 0 -1.157643 -1.446088 0.439501 4 6 0 -0.729595 0.556705 -0.104634 5 1 0 -1.160749 1.506833 -0.415071 6 6 0 0.729595 0.556705 0.104634 7 1 0 1.160749 1.506833 0.415071 8 6 0 1.535556 -0.494503 -0.078543 9 1 0 2.601582 -0.433957 0.112469 10 1 0 1.157642 -1.446088 -0.439501 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3801568 5.6405106 4.5572182 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7452204146 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1668024. SCF Done: E(RB3LYP) = -155.135460931 A.U. after 8 cycles Convg = 0.3267D-08 -V/T = 2.0096 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 0.000002981 -0.000000151 0.000000892 2 1 -0.000000032 0.000002053 0.000009231 3 1 0.000000540 -0.000001125 0.000001958 4 6 -0.000004396 -0.000003989 -0.000002352 5 1 -0.000001951 0.000003216 0.000005878 6 6 0.000004397 -0.000003999 0.000002344 7 1 0.000001953 0.000003219 -0.000005867 8 6 -0.000002980 -0.000000163 -0.000000924 9 1 0.000000031 0.000002057 -0.000009219 10 1 -0.000000543 -0.000001120 -0.000001942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009231 RMS 0.000003595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007257 RMS 0.000002931 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= -1.06D-06 DEPred=-9.53D-07 R= 1.11D+00 SS= 1.41D+00 RLast= 2.19D-02 DXNew= 1.1973D+00 6.5829D-02 Trust test= 1.11D+00 RLast= 2.19D-02 DXMaxT set to 7.12D-01 Eigenvalues --- 0.00319 0.02214 0.02275 0.02948 0.02950 Eigenvalues --- 0.02950 0.03387 0.10966 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16268 0.22001 0.22701 Eigenvalues --- 0.33126 0.33359 0.33933 0.33942 0.34171 Eigenvalues --- 0.34880 0.40592 0.58359 0.584401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.04109 -0.02393 -0.00611 -0.01895 0.00790 Iteration 1 RMS(Cart)= 0.00040442 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R2 2.05157 0.00000 0.00000 0.00000 0.00000 2.05157 R3 2.52699 0.00000 -0.00001 0.00000 0.00000 2.52698 R4 2.05712 0.00000 0.00000 0.00001 0.00001 2.05713 R5 2.78568 0.00000 -0.00001 0.00000 -0.00001 2.78567 R6 2.05712 0.00000 0.00000 0.00001 0.00001 2.05713 R7 2.52699 0.00000 -0.00001 0.00000 0.00000 2.52698 R8 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R9 2.05157 0.00000 0.00000 0.00000 0.00000 2.05157 A1 2.03710 0.00000 0.00000 0.00003 0.00003 2.03712 A2 2.12273 0.00000 0.00000 -0.00002 -0.00001 2.12272 A3 2.12325 0.00000 0.00000 -0.00001 -0.00001 2.12324 A4 2.07885 0.00000 0.00002 0.00000 0.00002 2.07887 A5 2.18605 0.00001 -0.00003 0.00001 -0.00002 2.18603 A6 2.01811 -0.00001 0.00000 -0.00001 0.00000 2.01810 A7 2.01811 -0.00001 0.00000 -0.00001 0.00000 2.01810 A8 2.18605 0.00001 -0.00003 0.00001 -0.00002 2.18603 A9 2.07885 0.00000 0.00002 0.00000 0.00002 2.07887 A10 2.12273 0.00000 0.00000 -0.00002 -0.00001 2.12272 A11 2.12325 0.00000 0.00000 -0.00001 -0.00001 2.12324 A12 2.03710 0.00000 0.00000 0.00003 0.00003 2.03712 D1 0.04306 0.00000 0.00008 -0.00003 0.00005 0.04311 D2 -3.12001 0.00000 0.00004 0.00002 0.00006 -3.11995 D3 -3.08267 0.00000 0.00009 -0.00007 0.00002 -3.08265 D4 0.03745 0.00000 0.00005 -0.00002 0.00003 0.03748 D5 -2.61392 0.00000 0.00067 0.00007 0.00074 -2.61317 D6 0.54848 0.00000 0.00071 0.00002 0.00073 0.54922 D7 0.50687 0.00000 0.00063 0.00012 0.00075 0.50762 D8 -2.61392 0.00000 0.00067 0.00007 0.00074 -2.61317 D9 -3.12001 0.00000 0.00004 0.00002 0.00006 -3.11995 D10 0.03745 0.00000 0.00005 -0.00002 0.00003 0.03748 D11 0.04306 0.00000 0.00008 -0.00003 0.00005 0.04311 D12 -3.08267 0.00000 0.00009 -0.00007 0.00002 -3.08265 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001130 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-3.768186D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0847 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3372 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0886 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4741 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3372 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.7171 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6236 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6535 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.1094 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2512 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.629 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.629 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2512 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.1094 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.6236 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.6535 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7171 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 2.4671 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -178.7632 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -176.624 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 2.1457 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -149.7664 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 31.4258 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 29.0414 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -149.7664 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -178.7632 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 2.1456 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 2.4671 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -176.624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534425 -0.497449 -0.098159 2 1 0 2.602805 -0.436905 0.079211 3 1 0 1.151926 -1.449034 -0.454254 4 6 0 0.730874 0.553762 0.095303 5 1 0 1.165963 1.503889 0.400201 6 6 0 -0.730872 0.553765 -0.095296 7 1 0 -1.165956 1.503893 -0.400199 8 6 0 -1.534428 -0.497441 0.098171 9 1 0 -2.602808 -0.436893 -0.079200 10 1 0 -1.151934 -1.449026 0.454271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084694 0.000000 3 H 1.085643 1.847712 0.000000 4 C 1.337223 2.117972 2.119077 0.000000 5 H 2.095109 2.436028 3.074092 1.088580 0.000000 6 C 2.497324 3.482138 2.772180 1.474120 2.178586 7 H 3.374708 4.266156 3.754367 2.178586 2.465458 8 C 3.075127 4.137720 2.902964 2.497324 3.374708 9 H 4.137720 5.208023 3.906805 3.482138 4.266156 10 H 2.902964 3.906805 2.476528 2.772180 3.754367 6 7 8 9 10 6 C 0.000000 7 H 1.088580 0.000000 8 C 1.337223 2.095109 0.000000 9 H 2.117972 2.436028 1.084694 0.000000 10 H 2.119077 3.074092 1.085643 1.847712 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 -1.535556 -0.494503 0.078543 2 1 0 -2.601582 -0.433957 -0.112468 3 1 0 -1.157643 -1.446088 0.439501 4 6 0 -0.729595 0.556705 -0.104634 5 1 0 -1.160749 1.506833 -0.415071 6 6 0 0.729595 0.556705 0.104634 7 1 0 1.160749 1.506833 0.415071 8 6 0 1.535556 -0.494503 -0.078543 9 1 0 2.601582 -0.433957 0.112469 10 1 0 1.157642 -1.446088 -0.439501 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3801568 5.6405106 4.5572182 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12989 -10.12889 -10.11847 -10.11842 -0.80472 Alpha occ. eigenvalues -- -0.72953 -0.61783 -0.52973 -0.49356 -0.44172 Alpha occ. eigenvalues -- -0.42680 -0.36992 -0.34729 -0.31043 -0.23471 Alpha virt. eigenvalues -- -0.01951 0.08126 0.12797 0.14638 0.17069 Alpha virt. eigenvalues -- 0.19491 0.20997 0.24091 0.34672 0.38078 Alpha virt. eigenvalues -- 0.44764 0.64393 0.69494 0.71013 0.71712 Alpha virt. eigenvalues -- 0.76945 0.81485 0.82482 0.84595 0.85193 Alpha virt. eigenvalues -- 0.87040 0.99650 1.01805 1.07196 1.09184 Alpha virt. eigenvalues -- 1.12042 1.19319 1.35075 1.38809 1.43876 Alpha virt. eigenvalues -- 1.52546 1.73935 1.85336 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.12989 -10.12889 -10.11847 -10.11842 -0.80472 1 1 C 1S -0.02354 -0.04435 0.69647 0.69541 -0.09696 2 2S -0.00521 -0.00870 0.07513 0.07484 0.10655 3 2PX -0.00056 -0.00206 0.00015 -0.00022 0.05377 4 2PY -0.00093 -0.00185 0.00011 -0.00001 0.05405 5 2PZ 0.00034 0.00003 0.00000 -0.00006 -0.00789 6 3S 0.02492 0.02425 -0.05602 -0.05385 0.19243 7 3PX 0.01073 0.01018 -0.00360 -0.00301 0.00074 8 3PY 0.00548 0.00863 -0.00628 -0.00407 0.00447 9 3PZ -0.00072 -0.00012 0.00126 0.00066 -0.00345 10 2 H 1S -0.00021 -0.00045 -0.00122 -0.00143 0.03790 11 2S 0.00088 0.00226 0.00971 0.01014 -0.00541 12 3 H 1S -0.00127 -0.00118 -0.00137 -0.00150 0.04420 13 2S -0.00223 -0.00081 0.00907 0.00992 0.00448 14 4 C 1S 0.69682 0.69555 0.02347 0.04415 -0.14122 15 2S 0.07879 0.07474 0.00015 0.00108 0.15234 16 2PX 0.00097 -0.00066 0.00201 0.00062 0.01991 17 2PY -0.00089 -0.00044 0.00159 0.00219 -0.04731 18 2PZ 0.00037 0.00012 -0.00028 -0.00039 0.01439 19 3S -0.07955 -0.04873 0.01506 0.01616 0.29358 20 3PX -0.01397 0.00781 -0.01110 -0.00531 0.00440 21 3PY 0.01321 0.00623 -0.01020 -0.00871 -0.00860 22 3PZ -0.00437 -0.00199 0.00090 0.00207 0.00463 23 5 H 1S -0.00117 -0.00187 -0.00065 -0.00091 0.06002 24 2S 0.00501 0.00944 0.00064 0.00263 -0.00008 25 6 C 1S -0.69682 0.69555 -0.02347 0.04415 -0.14122 26 2S -0.07879 0.07474 -0.00015 0.00108 0.15234 27 2PX 0.00097 0.00066 0.00201 -0.00063 -0.01991 28 2PY 0.00089 -0.00044 -0.00159 0.00219 -0.04731 29 2PZ 0.00037 -0.00012 -0.00028 0.00039 -0.01439 30 3S 0.07955 -0.04873 -0.01506 0.01616 0.29358 31 3PX -0.01397 -0.00781 -0.01110 0.00531 -0.00440 32 3PY -0.01321 0.00623 0.01020 -0.00871 -0.00860 33 3PZ -0.00437 0.00199 0.00090 -0.00207 -0.00463 34 7 H 1S 0.00117 -0.00187 0.00065 -0.00091 0.06002 35 2S -0.00501 0.00944 -0.00064 0.00263 -0.00008 36 8 C 1S 0.02354 -0.04435 -0.69642 0.69546 -0.09696 37 2S 0.00521 -0.00870 -0.07512 0.07485 0.10655 38 2PX -0.00056 0.00206 0.00015 0.00022 -0.05377 39 2PY 0.00093 -0.00185 -0.00011 -0.00001 0.05405 40 2PZ 0.00034 -0.00003 0.00000 0.00006 0.00789 41 3S -0.02492 0.02425 0.05602 -0.05385 0.19243 42 3PX 0.01073 -0.01018 -0.00360 0.00301 -0.00074 43 3PY -0.00548 0.00863 0.00628 -0.00407 0.00447 44 3PZ -0.00072 0.00012 0.00126 -0.00066 0.00345 45 9 H 1S 0.00021 -0.00045 0.00122 -0.00143 0.03790 46 2S -0.00088 0.00226 -0.00971 0.01014 -0.00541 47 10 H 1S 0.00127 -0.00118 0.00137 -0.00150 0.04420 48 2S 0.00223 -0.00081 -0.00907 0.00992 0.00448 6 7 8 9 10 O O O O O Eigenvalues -- -0.72953 -0.61783 -0.52973 -0.49356 -0.44172 1 1 C 1S -0.13491 -0.11175 0.06787 0.01273 0.00340 2 2S 0.14504 0.11561 -0.06768 -0.01111 0.00429 3 2PX 0.03087 -0.03562 0.06286 0.17899 0.09748 4 2PY 0.06039 -0.04078 0.15691 -0.07027 0.24297 5 2PZ -0.01162 0.00354 -0.04174 0.04033 -0.06420 6 3S 0.31674 0.33228 -0.24994 -0.05609 -0.05641 7 3PX -0.00400 -0.00550 0.02339 0.10739 0.04333 8 3PY 0.01647 -0.01484 0.07953 -0.05337 0.13560 9 3PZ -0.00415 0.00164 -0.02389 0.02497 -0.03657 10 2 H 1S 0.07149 0.09369 -0.08200 -0.11600 -0.04858 11 2S 0.00935 0.04181 -0.04853 -0.08426 -0.04725 12 3 H 1S 0.06374 0.09197 -0.12145 0.06910 -0.13235 13 2S 0.00776 0.03870 -0.06749 0.05120 -0.12061 14 4 C 1S -0.09666 0.08004 -0.09183 -0.00425 -0.01150 15 2S 0.10343 -0.08304 0.09583 0.00794 0.01623 16 2PX 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-0.04661 0.13914 0.09438 36 37 38 39 40 V V V V V Eigenvalues -- 0.87040 0.99650 1.01805 1.07196 1.09184 1 1 C 1S 0.01150 -0.00289 -0.00154 -0.00811 -0.02108 2 2S 0.20805 0.00072 -0.01076 -0.03307 0.10567 3 2PX 0.11681 -0.35455 -0.55372 0.37280 -0.12977 4 2PY 0.16244 0.28384 0.36418 -0.37919 -0.37890 5 2PZ 0.04307 -0.19252 -0.17956 0.18573 0.07283 6 3S -0.28305 0.43512 -0.01695 0.42385 0.29828 7 3PX -0.02103 1.09899 1.03661 -0.54506 0.45456 8 3PY -0.00121 -0.65956 -0.68172 0.82602 0.72871 9 3PZ -0.19094 0.41697 0.33372 -0.37236 -0.10810 10 2 H 1S 0.42002 -0.26177 -0.44080 0.11482 -0.23621 11 2S -0.26353 0.79113 1.03863 -0.59423 0.38571 12 3 H 1S 0.36821 0.16208 0.39611 -0.40623 -0.34006 13 2S -0.09484 -0.83196 -0.94016 0.97213 0.57441 14 4 C 1S 0.01336 0.02772 0.00809 0.02504 0.01310 15 2S 0.25951 -0.00551 -0.07269 -0.14517 -0.08683 16 2PX 0.25746 0.31355 0.12829 0.12972 0.02943 17 2PY -0.10810 -0.45189 -0.14654 -0.35321 -0.57573 18 2PZ -0.16391 0.21656 0.02403 0.13529 0.12107 19 3S 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0.16244 -0.28384 0.36418 0.37919 -0.37890 40 2PZ -0.04307 -0.19252 0.17956 0.18573 -0.07283 41 3S -0.28305 -0.43512 -0.01695 -0.42385 0.29828 42 3PX 0.02103 1.09899 -1.03661 -0.54506 -0.45455 43 3PY -0.00121 0.65956 -0.68172 -0.82602 0.72871 44 3PZ 0.19094 0.41697 -0.33372 -0.37236 0.10810 45 9 H 1S 0.42002 0.26177 -0.44080 -0.11482 -0.23621 46 2S -0.26353 -0.79113 1.03863 0.59423 0.38571 47 10 H 1S 0.36821 -0.16208 0.39611 0.40623 -0.34006 48 2S -0.09484 0.83196 -0.94016 -0.97213 0.57441 41 42 43 44 45 V V V V V Eigenvalues -- 1.12042 1.19319 1.35075 1.38809 1.43876 1 1 C 1S -0.02436 -0.01233 0.02150 0.00588 0.00742 2 2S 0.05996 0.08320 -0.64772 -0.48320 -0.51455 3 2PX -0.52008 0.25173 0.06926 -0.05266 0.21718 4 2PY -0.29693 -0.08132 0.14573 0.16462 -0.08142 5 2PZ 0.09046 0.04830 -0.01139 -0.03721 0.08641 6 3S 0.14084 1.67637 0.65299 1.78576 1.14172 7 3PX 0.91234 -0.53499 0.23659 1.24885 -1.25175 8 3PY 0.81537 1.17012 -0.74983 -0.42359 1.02549 9 3PZ -0.20088 -0.53174 0.21894 0.21507 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0.07532 0.08874 30 3S 0.14762 -0.75494 1.61111 0.12806 -0.93146 31 3PX 1.26365 2.44403 0.83329 -0.46436 -1.36006 32 3PY -0.31341 -1.93701 0.51274 -2.37766 -0.59649 33 3PZ 0.06060 0.22454 0.22977 -0.47523 -0.43556 34 7 H 1S -0.02652 0.36780 -0.04569 0.61484 0.47072 35 2S -0.15030 0.13081 -0.81222 0.81211 0.33002 36 8 C 1S 0.02436 0.01233 0.02150 -0.00588 0.00742 37 2S -0.05996 -0.08320 -0.64772 0.48320 -0.51455 38 2PX -0.52008 0.25173 -0.06926 -0.05266 -0.21718 39 2PY 0.29693 0.08132 0.14573 -0.16462 -0.08142 40 2PZ 0.09046 0.04830 0.01139 -0.03721 -0.08641 41 3S -0.14084 -1.67637 0.65299 -1.78576 1.14172 42 3PX 0.91234 -0.53499 -0.23659 1.24885 1.25175 43 3PY -0.81537 -1.17012 -0.74983 0.42359 1.02549 44 3PZ -0.20088 -0.53174 -0.21894 0.21507 0.56703 45 9 H 1S 0.39054 0.50454 0.36868 -0.33676 -0.39425 46 2S -0.83958 0.13527 -0.36076 -0.08668 -0.69489 47 10 H 1S 0.47620 -0.31434 -0.03863 0.39056 0.39217 48 2S -0.75571 -0.23972 -0.58444 0.44236 0.28602 46 47 48 V V V Eigenvalues -- 1.52546 1.73935 1.85336 1 1 C 1S 0.01710 -0.00410 0.01568 2 2S -1.09940 -1.02780 0.58629 3 2PX -0.01364 -0.07775 -0.06127 4 2PY -0.08333 -0.02687 -0.06755 5 2PZ -0.00023 -0.02289 -0.01374 6 3S 1.75365 2.73178 -2.71530 7 3PX -0.63276 0.78370 -1.03760 8 3PY 0.70851 0.44758 -0.33667 9 3PZ -0.23380 0.05200 0.02921 10 2 H 1S -0.22067 -0.00649 -0.03052 11 2S -0.56666 -0.13152 0.05100 12 3 H 1S 0.28852 -0.13924 0.24914 13 2S -0.19132 -0.40052 0.31363 14 4 C 1S -0.00946 -0.00397 -0.04342 15 2S -0.33609 0.94821 -1.37350 16 2PX -0.18617 0.10931 -0.00569 17 2PY 0.10409 -0.14155 0.14675 18 2PZ -0.04139 0.04492 -0.04126 19 3S 0.96627 -2.17894 4.58950 20 3PX 1.87168 0.35674 0.89523 21 3PY -0.67766 0.84995 -1.75966 22 3PZ 0.34605 -0.28937 0.44590 23 5 H 1S 0.32034 -0.00037 0.05578 24 2S 0.35132 0.03860 0.15951 25 6 C 1S 0.00946 -0.00397 0.04342 26 2S 0.33609 0.94821 1.37350 27 2PX -0.18617 -0.10931 -0.00569 28 2PY -0.10409 -0.14155 -0.14675 29 2PZ -0.04139 -0.04492 -0.04126 30 3S -0.96627 -2.17894 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0.00041 34 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 35 2S -0.00006 0.00000 0.00008 0.00022 -0.00122 36 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00000 0.00001 0.00000 0.00000 38 2PX 0.00000 0.00000 0.00014 0.00000 -0.00001 39 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 40 2PZ 0.00000 0.00000 0.00004 0.00000 0.00000 41 3S 0.00002 -0.00001 0.00069 0.00003 -0.00045 42 3PX -0.00002 0.00012 0.00226 0.00014 -0.00115 43 3PY 0.00000 -0.00010 -0.00014 0.00004 -0.00017 44 3PZ 0.00000 0.00001 0.00056 0.00000 0.00000 45 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 -0.00005 0.00000 0.00002 47 10 H 1S 0.00000 0.00000 0.00017 0.00000 0.00000 48 2S -0.00005 0.00017 0.00211 0.00001 -0.00011 16 17 18 19 20 16 2PX 0.32226 17 2PY 0.00000 0.32627 18 2PZ 0.00000 0.00000 0.24968 19 3S 0.00000 0.00000 0.00000 0.67285 20 3PX 0.09300 0.00000 0.00000 0.00000 0.11110 21 3PY 0.00000 0.10951 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12548 0.00000 0.00000 23 5 H 1S 0.00975 0.04848 0.00512 0.05975 0.01239 24 2S 0.00713 0.03461 0.00379 0.04020 0.01404 25 6 C 1S -0.00056 0.00000 -0.00001 0.00123 0.00111 26 2S 0.00879 0.00000 0.00020 0.00532 0.01043 27 2PX 0.04642 0.00000 0.00145 0.03821 0.03338 28 2PY 0.00000 0.00035 0.00000 0.00000 0.00000 29 2PZ 0.00145 0.00000 0.00195 0.00128 0.00157 30 3S 0.03821 0.00000 0.00128 -0.02348 0.03476 31 3PX 0.03338 0.00000 0.00157 0.03476 0.02033 32 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 33 3PZ 0.00186 0.00000 0.00600 0.00258 0.00249 34 7 H 1S -0.00011 -0.00002 0.00000 -0.00324 -0.00296 35 2S -0.00384 -0.00072 -0.00031 -0.01569 -0.00983 36 8 C 1S 0.00000 0.00000 0.00000 0.00005 0.00023 37 2S -0.00001 0.00000 0.00000 -0.00046 -0.00139 38 2PX -0.00006 -0.00001 0.00000 -0.00237 -0.00436 39 2PY -0.00002 0.00000 0.00000 -0.00017 -0.00140 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S -0.00196 -0.00070 0.00000 -0.00466 -0.01195 42 3PX -0.00374 -0.00050 -0.00002 -0.01420 -0.01410 43 3PY -0.00086 -0.00004 0.00000 -0.00012 -0.00346 44 3PZ -0.00001 0.00001 -0.00052 0.00000 0.00000 45 9 H 1S 0.00000 0.00000 0.00000 0.00004 0.00011 46 2S 0.00010 0.00001 0.00000 0.00098 0.00223 47 10 H 1S 0.00000 0.00000 0.00000 -0.00032 -0.00037 48 2S -0.00035 -0.00003 0.00003 -0.00297 -0.00174 21 22 23 24 25 21 3PY 0.14047 22 3PZ 0.00000 0.22906 23 5 H 1S 0.05728 0.00602 0.18928 24 2S 0.05994 0.00681 0.09665 0.13392 25 6 C 1S 0.00000 -0.00004 0.00000 0.00022 2.03450 26 2S 0.00000 0.00041 -0.00002 -0.00122 0.02244 27 2PX 0.00000 0.00186 -0.00011 -0.00384 0.00000 28 2PY 0.00003 0.00000 -0.00002 -0.00072 0.00000 29 2PZ 0.00000 0.00600 0.00000 -0.00031 0.00000 30 3S 0.00000 0.00258 -0.00324 -0.01569 -0.07457 31 3PX 0.00000 0.00249 -0.00296 -0.00983 0.00000 32 3PY -0.00078 0.00000 -0.00051 -0.00218 0.00000 33 3PZ 0.00000 0.01146 -0.00038 -0.00205 0.00000 34 7 H 1S -0.00051 -0.00038 0.00000 -0.00033 -0.00121 35 2S -0.00218 -0.00205 -0.00033 -0.00086 0.00031 36 8 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 37 2S -0.00027 0.00000 0.00000 0.00002 -0.00025 38 2PX -0.00051 0.00000 0.00000 0.00008 -0.00061 39 2PY -0.00004 0.00000 0.00000 0.00002 -0.00098 40 2PZ 0.00000 -0.00045 0.00000 -0.00001 -0.00003 41 3S -0.00422 0.00005 0.00004 0.00091 0.00256 42 3PX -0.00213 -0.00008 0.00008 0.00156 0.00129 43 3PY 0.00033 0.00000 0.00004 0.00043 -0.00008 44 3PZ 0.00001 -0.00502 -0.00001 -0.00022 -0.00005 45 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 46 2S 0.00020 -0.00003 0.00000 -0.00006 0.00027 47 10 H 1S -0.00009 -0.00002 0.00000 0.00000 0.00000 48 2S -0.00012 0.00033 0.00000 0.00008 0.00013 26 27 28 29 30 26 2S 0.12664 27 2PX 0.00000 0.32226 28 2PY 0.00000 0.00000 0.32627 29 2PZ 0.00000 0.00000 0.00000 0.24968 30 3S 0.17606 0.00000 0.00000 0.00000 0.67285 31 3PX 0.00000 0.09300 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.10951 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.12548 0.00000 34 7 H 1S 0.01136 0.00975 0.04848 0.00512 0.05975 35 2S 0.00651 0.00713 0.03461 0.00379 0.04020 36 8 C 1S -0.00023 -0.00057 -0.00103 -0.00003 0.00165 37 2S 0.00328 0.00580 0.01099 0.00033 0.01049 38 2PX 0.00618 0.00387 0.02291 -0.00023 0.01812 39 2PY 0.01036 0.02217 0.01897 0.00312 0.02753 40 2PZ 0.00032 -0.00009 0.00306 0.01248 0.00066 41 3S 0.00712 0.01388 0.02598 0.00053 -0.04229 42 3PX 0.00441 -0.00278 0.01294 -0.00089 0.01093 43 3PY 0.01005 0.01492 0.00336 0.00316 0.02274 44 3PZ 0.00039 -0.00055 0.00323 0.03951 0.00038 45 9 H 1S -0.00002 -0.00013 -0.00004 0.00000 -0.00347 46 2S -0.00159 -0.00407 -0.00135 0.00000 -0.01540 47 10 H 1S -0.00002 -0.00001 -0.00015 -0.00001 -0.00247 48 2S -0.00140 -0.00010 -0.00545 -0.00042 -0.00977 31 32 33 34 35 31 3PX 0.11110 32 3PY 0.00000 0.14047 33 3PZ 0.00000 0.00000 0.22906 34 7 H 1S 0.01239 0.05728 0.00602 0.18928 35 2S 0.01404 0.05994 0.00681 0.09665 0.13392 36 8 C 1S 0.00112 0.00049 0.00001 0.00000 0.00023 37 2S 0.00317 0.01200 0.00044 -0.00003 -0.00162 38 2PX -0.00119 0.01452 -0.00066 -0.00001 -0.00015 39 2PY 0.01249 0.00390 0.00343 -0.00017 -0.00535 40 2PZ -0.00078 0.00321 0.03851 -0.00001 -0.00028 41 3S 0.00346 0.02186 0.00016 -0.00317 -0.01179 42 3PX -0.00677 0.01173 -0.00190 0.00006 0.00082 43 3PY 0.01365 -0.00543 0.00528 -0.00505 -0.01794 44 3PZ -0.00174 0.00523 0.11215 -0.00034 -0.00084 45 9 H 1S -0.00315 -0.00080 0.00000 0.00000 -0.00071 46 2S -0.01047 -0.00256 0.00000 -0.00059 -0.00318 47 10 H 1S -0.00031 -0.00607 -0.00041 0.00000 0.00018 48 2S 0.00016 -0.02116 -0.00194 0.00020 0.00302 36 37 38 39 40 36 8 C 1S 2.03311 37 2S 0.02172 0.12528 38 2PX 0.00000 0.00000 0.31682 39 2PY 0.00000 0.00000 0.00000 0.31736 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.25306 41 3S -0.07079 0.17617 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.10698 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.10311 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.13385 45 9 H 1S -0.00123 0.01189 0.06124 0.00023 0.00199 46 2S 0.00086 0.00739 0.04411 0.00009 0.00146 47 10 H 1S -0.00123 0.01166 0.00779 0.04845 0.00697 48 2S 0.00078 0.00701 0.00536 0.03501 0.00432 41 42 43 44 45 41 3S 0.66206 42 3PX 0.00000 0.14102 43 3PY 0.00000 0.00000 0.12777 44 3PZ 0.00000 0.00000 0.00000 0.25844 45 9 H 1S 0.05938 0.07064 0.00060 0.00255 0.18840 46 2S 0.03862 0.07353 0.00059 0.00296 0.09520 47 10 H 1S 0.06207 0.01180 0.05377 0.00819 -0.00018 48 2S 0.04261 0.01334 0.05668 0.00671 -0.00554 46 47 48 46 2S 0.12962 47 10 H 1S -0.00542 0.18749 48 2S -0.01800 0.09415 0.13042 Gross orbital populations: 1 1 1 C 1S 1.98516 2 2S 0.40354 3 2PX 0.59775 4 2PY 0.59811 5 2PZ 0.45808 6 3S 0.96391 7 3PX 0.41695 8 3PY 0.38279 9 3PZ 0.56085 10 2 H 1S 0.47699 11 2S 0.33546 12 3 H 1S 0.47564 13 2S 0.33707 14 4 C 1S 1.98582 15 2S 0.40517 16 2PX 0.60320 17 2PY 0.61067 18 2PZ 0.45325 19 3S 0.91018 20 3PX 0.29529 21 3PY 0.39387 22 3PZ 0.53959 23 5 H 1S 0.47834 24 2S 0.33230 25 6 C 1S 1.98582 26 2S 0.40517 27 2PX 0.60320 28 2PY 0.61067 29 2PZ 0.45325 30 3S 0.91018 31 3PX 0.29529 32 3PY 0.39387 33 3PZ 0.53959 34 7 H 1S 0.47834 35 2S 0.33230 36 8 C 1S 1.98516 37 2S 0.40354 38 2PX 0.59775 39 2PY 0.59811 40 2PZ 0.45808 41 3S 0.96391 42 3PX 0.41695 43 3PY 0.38279 44 3PZ 0.56085 45 9 H 1S 0.47699 46 2S 0.33546 47 10 H 1S 0.47564 48 2S 0.33707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177002 0.376879 0.381313 0.557384 -0.045644 -0.080661 2 H 0.376879 0.508424 -0.029135 -0.042782 -0.004483 0.003657 3 H 0.381313 -0.029135 0.506197 -0.049399 0.003403 -0.005746 4 C 0.557384 -0.042782 -0.049399 5.116699 0.382277 0.358470 5 H -0.045644 -0.004483 0.003403 0.382277 0.516499 -0.042851 6 C -0.080661 0.003657 -0.005746 0.358470 -0.042851 5.116699 7 H 0.002943 -0.000062 0.000086 -0.042851 -0.001527 0.382277 8 C -0.005666 -0.000001 0.003601 -0.080661 0.002943 0.557384 9 H -0.000001 0.000000 -0.000050 0.003657 -0.000062 -0.042782 10 H 0.003601 -0.000050 0.002443 -0.005746 0.000086 -0.049399 7 8 9 10 1 C 0.002943 -0.005666 -0.000001 0.003601 2 H -0.000062 -0.000001 0.000000 -0.000050 3 H 0.000086 0.003601 -0.000050 0.002443 4 C -0.042851 -0.080661 0.003657 -0.005746 5 H -0.001527 0.002943 -0.000062 0.000086 6 C 0.382277 0.557384 -0.042782 -0.049399 7 H 0.516499 -0.045644 -0.004483 0.003403 8 C -0.045644 5.177002 0.376879 0.381313 9 H -0.004483 0.376879 0.508424 -0.029135 10 H 0.003403 0.381313 -0.029135 0.506197 Mulliken atomic charges: 1 1 C -0.367150 2 H 0.187553 3 H 0.187288 4 C -0.197049 5 H 0.189358 6 C -0.197049 7 H 0.189358 8 C -0.367150 9 H 0.187553 10 H 0.187288 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007691 2 H 0.000000 3 H 0.000000 4 C -0.007691 5 H 0.000000 6 C -0.007691 7 H 0.000000 8 C 0.007691 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 305.7894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0772 Z= 0.0000 Tot= 0.0772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8182 YY= -22.7660 ZZ= -28.0026 XY= 0.0000 XZ= 0.7546 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7107 YY= 1.7629 ZZ= -3.4737 XY= 0.0000 XZ= 0.7546 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5927 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.7165 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0072 YYZ= 0.0000 XYZ= 1.8631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -257.6676 YYYY= -89.7369 ZZZZ= -33.4722 XXXY= 0.0000 XXXZ= 5.8945 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.6037 ZZZY= 0.0000 XXYY= -61.8531 XXZZ= -58.4313 YYZZ= -21.7138 XXYZ= 0.0000 YYXZ= 0.4022 ZZXY= 0.0000 N-N= 1.047452204146D+02 E-N=-5.679695969494D+02 KE= 1.536678892925D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.129885 15.801366 2 O -10.128892 15.805567 3 O -10.118466 15.800896 4 O -10.118418 15.801781 5 O -0.804722 1.517201 6 O -0.729528 1.585143 7 O -0.617826 1.361537 8 O -0.529734 1.270191 9 O -0.493562 0.956255 10 O -0.441717 1.282158 11 O -0.426803 1.135121 12 O -0.369921 1.171835 13 O -0.347290 1.192478 14 O -0.310433 1.031052 15 O -0.234714 1.121364 16 V -0.019513 1.258454 17 V 0.081263 1.422708 18 V 0.127974 1.009018 19 V 0.146382 1.099757 20 V 0.170685 1.065545 21 V 0.194914 1.188356 22 V 0.209965 1.534585 23 V 0.240908 1.139790 24 V 0.346717 1.546404 25 V 0.380782 1.862147 26 V 0.447635 1.524965 27 V 0.643926 1.995300 28 V 0.694942 1.925036 29 V 0.710128 2.504486 30 V 0.717121 2.491709 31 V 0.769450 2.546596 32 V 0.814848 2.657084 33 V 0.824819 2.812417 34 V 0.845952 2.797083 35 V 0.851925 2.555042 36 V 0.870395 2.297467 37 V 0.996501 3.139783 38 V 1.018046 3.068890 39 V 1.071964 3.005778 40 V 1.091836 3.162579 41 V 1.120423 3.147036 42 V 1.193193 2.371000 43 V 1.350753 3.021536 44 V 1.388090 2.591996 45 V 1.438760 2.743640 46 V 1.525463 3.055459 47 V 1.739346 3.354330 48 V 1.853362 3.201134 Total kinetic energy from orbitals= 1.536678892925D+02 Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-2\FOpt\RB3LYP\3-21G\C4H6\CSY07\16-Feb-2010\0\\# opt freq b3lyp/3-21g geom=connectivity pop=full\\Title Card Required\\0,1\ C,1.5344249725,-0.4974493299,-0.0981587795\H,2.6028052184,-0.436905332 7,0.0792109627\H,1.1519261536,-1.4490335956,-0.4542538991\C,0.73087409 48,0.5537615036,0.0953027613\H,1.1659626839,1.5038888876,0.4002007123\ C,-0.7308720156,0.5537646915,-0.0952961726\H,-1.165955818,1.50389263,- 0.4001992312\C,-1.5344281591,-0.4974411239,0.0981707456\H,-2.602808052 7,-0.4368927875,-0.0791996455\H,-1.1519340778,-1.4490255431,0.45427054 6\\Version=EM64L-GDVRevH.01\State=1-A\HF=-155.1354609\RMSD=3.267e-09\R MSF=3.595e-06\Dipole=0.0000001,0.0303558,-0.0000003\Quadrupole=1.28560 36,1.3107088,-2.5963124,0.0000016,0.5115541,-0.0000112\PG=C01 [X(C4H6) ]\\@ The archive entry for this job was punched. KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 1 minutes 13.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Tue Feb 16 17:22:22 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/12=2,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/Mod3/DA_1_b.chk Charge = 0 Multiplicity = 1 C,0,1.5344249725,-0.4974493299,-0.0981587795 H,0,2.6028052184,-0.4369053327,0.0792109627 H,0,1.1519261536,-1.4490335956,-0.4542538991 C,0,0.7308740948,0.5537615036,0.0953027613 H,0,1.1659626839,1.5038888876,0.4002007123 C,0,-0.7308720156,0.5537646915,-0.0952961726 H,0,-1.165955818,1.50389263,-0.4001992312 C,0,-1.5344281591,-0.4974411239,0.0981707456 H,0,-2.6028080527,-0.4368927875,-0.0791996455 H,0,-1.1519340778,-1.4490255431,0.454270546 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0847 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3372 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4741 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3372 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0847 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.7171 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.6236 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.6535 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.1094 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2512 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.629 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 115.629 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.2512 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.1094 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.6236 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.6535 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.7171 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 2.4671 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -178.7632 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -176.624 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 2.1457 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -149.7664 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 31.4258 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 29.0414 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -149.7664 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -178.7632 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 2.1456 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 2.4671 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -176.624 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534425 -0.497449 -0.098159 2 1 0 2.602805 -0.436905 0.079211 3 1 0 1.151926 -1.449034 -0.454254 4 6 0 0.730874 0.553762 0.095303 5 1 0 1.165963 1.503889 0.400201 6 6 0 -0.730872 0.553765 -0.095296 7 1 0 -1.165956 1.503893 -0.400199 8 6 0 -1.534428 -0.497441 0.098171 9 1 0 -2.602808 -0.436893 -0.079200 10 1 0 -1.151934 -1.449026 0.454271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084694 0.000000 3 H 1.085643 1.847712 0.000000 4 C 1.337223 2.117972 2.119077 0.000000 5 H 2.095109 2.436028 3.074092 1.088580 0.000000 6 C 2.497324 3.482138 2.772180 1.474120 2.178586 7 H 3.374708 4.266156 3.754367 2.178586 2.465458 8 C 3.075127 4.137720 2.902964 2.497324 3.374708 9 H 4.137720 5.208023 3.906805 3.482138 4.266156 10 H 2.902964 3.906805 2.476528 2.772180 3.754367 6 7 8 9 10 6 C 0.000000 7 H 1.088580 0.000000 8 C 1.337223 2.095109 0.000000 9 H 2.117972 2.436028 1.084694 0.000000 10 H 2.119077 3.074092 1.085643 1.847712 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 -1.535556 -0.494503 0.078543 2 1 0 -2.601582 -0.433957 -0.112468 3 1 0 -1.157643 -1.446088 0.439501 4 6 0 -0.729595 0.556705 -0.104634 5 1 0 -1.160749 1.506833 -0.415071 6 6 0 0.729595 0.556705 0.104634 7 1 0 1.160749 1.506833 0.415071 8 6 0 1.535556 -0.494503 -0.078543 9 1 0 2.601582 -0.433957 0.112469 10 1 0 1.157642 -1.446088 -0.439501 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3801568 5.6405106 4.5572182 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7452204146 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the checkpoint file: /work/csy07/Mod3/DA_1_b.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1668024. SCF Done: E(RB3LYP) = -155.135460931 A.U. after 1 cycles Convg = 0.3223D-09 -V/T = 2.0096 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 48 NOA= 15 NOB= 15 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1494914. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 1.50D-15 3.03D-09 XBig12= 6.52D+01 6.99D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.50D-15 3.03D-09 XBig12= 5.40D+00 6.75D-01. 30 vectors produced by pass 2 Test12= 1.50D-15 3.03D-09 XBig12= 4.14D-02 5.15D-02. 30 vectors produced by pass 3 Test12= 1.50D-15 3.03D-09 XBig12= 3.83D-05 1.32D-03. 30 vectors produced by pass 4 Test12= 1.50D-15 3.03D-09 XBig12= 1.87D-08 3.18D-05. 5 vectors produced by pass 5 Test12= 1.50D-15 3.03D-09 XBig12= 7.35D-12 6.26D-07. 2 vectors produced by pass 6 Test12= 1.50D-15 3.03D-09 XBig12= 3.00D-15 1.02D-08. Inverted reduced A of dimension 157 with in-core refinement. Isotropic polarizability for W= 0.000000 37.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12989 -10.12889 -10.11847 -10.11842 -0.80472 Alpha occ. eigenvalues -- -0.72953 -0.61783 -0.52973 -0.49356 -0.44172 Alpha occ. eigenvalues -- -0.42680 -0.36992 -0.34729 -0.31043 -0.23471 Alpha virt. eigenvalues -- -0.01951 0.08126 0.12797 0.14638 0.17069 Alpha virt. eigenvalues -- 0.19491 0.20997 0.24091 0.34672 0.38078 Alpha virt. eigenvalues -- 0.44764 0.64393 0.69494 0.71013 0.71712 Alpha virt. eigenvalues -- 0.76945 0.81485 0.82482 0.84595 0.85193 Alpha virt. eigenvalues -- 0.87040 0.99650 1.01805 1.07196 1.09184 Alpha virt. eigenvalues -- 1.12042 1.19319 1.35075 1.38809 1.43876 Alpha virt. eigenvalues -- 1.52546 1.73935 1.85336 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.12989 -10.12889 -10.11847 -10.11842 -0.80472 1 1 C 1S -0.02354 -0.04435 0.69646 0.69542 -0.09696 2 2S -0.00521 -0.00870 0.07513 0.07484 0.10655 3 2PX -0.00056 -0.00206 0.00015 -0.00022 0.05377 4 2PY -0.00093 -0.00185 0.00011 -0.00001 0.05405 5 2PZ 0.00034 0.00003 0.00000 -0.00006 -0.00789 6 3S 0.02492 0.02425 -0.05602 -0.05385 0.19243 7 3PX 0.01073 0.01018 -0.00360 -0.00301 0.00074 8 3PY 0.00548 0.00863 -0.00628 -0.00407 0.00447 9 3PZ -0.00072 -0.00012 0.00126 0.00066 -0.00345 10 2 H 1S -0.00021 -0.00045 -0.00122 -0.00143 0.03790 11 2S 0.00088 0.00226 0.00971 0.01014 -0.00541 12 3 H 1S -0.00127 -0.00118 -0.00137 -0.00150 0.04420 13 2S -0.00223 -0.00081 0.00907 0.00992 0.00448 14 4 C 1S 0.69682 0.69555 0.02347 0.04415 -0.14122 15 2S 0.07879 0.07474 0.00015 0.00108 0.15234 16 2PX 0.00097 -0.00066 0.00201 0.00062 0.01991 17 2PY -0.00089 -0.00044 0.00159 0.00219 -0.04731 18 2PZ 0.00037 0.00012 -0.00028 -0.00039 0.01439 19 3S -0.07955 -0.04873 0.01506 0.01616 0.29358 20 3PX -0.01397 0.00781 -0.01110 -0.00531 0.00440 21 3PY 0.01321 0.00623 -0.01020 -0.00871 -0.00860 22 3PZ -0.00437 -0.00199 0.00090 0.00207 0.00463 23 5 H 1S -0.00117 -0.00187 -0.00065 -0.00091 0.06002 24 2S 0.00501 0.00944 0.00064 0.00263 -0.00008 25 6 C 1S -0.69682 0.69555 -0.02347 0.04415 -0.14122 26 2S -0.07879 0.07474 -0.00015 0.00108 0.15234 27 2PX 0.00097 0.00066 0.00201 -0.00063 -0.01991 28 2PY 0.00089 -0.00044 -0.00159 0.00219 -0.04731 29 2PZ 0.00037 -0.00012 -0.00028 0.00039 -0.01439 30 3S 0.07955 -0.04873 -0.01506 0.01616 0.29358 31 3PX -0.01397 -0.00781 -0.01110 0.00531 -0.00440 32 3PY -0.01321 0.00623 0.01020 -0.00871 -0.00860 33 3PZ -0.00437 0.00199 0.00090 -0.00207 -0.00463 34 7 H 1S 0.00117 -0.00187 0.00065 -0.00091 0.06002 35 2S -0.00501 0.00944 -0.00064 0.00263 -0.00008 36 8 C 1S 0.02354 -0.04435 -0.69642 0.69546 -0.09696 37 2S 0.00521 -0.00870 -0.07512 0.07485 0.10655 38 2PX -0.00056 0.00206 0.00015 0.00022 -0.05377 39 2PY 0.00093 -0.00185 -0.00011 -0.00001 0.05405 40 2PZ 0.00034 -0.00003 0.00000 0.00006 0.00789 41 3S -0.02492 0.02425 0.05602 -0.05385 0.19243 42 3PX 0.01073 -0.01018 -0.00360 0.00301 -0.00074 43 3PY -0.00548 0.00863 0.00628 -0.00407 0.00447 44 3PZ -0.00072 0.00012 0.00126 -0.00066 0.00345 45 9 H 1S 0.00021 -0.00045 0.00122 -0.00143 0.03790 46 2S -0.00088 0.00226 -0.00971 0.01014 -0.00541 47 10 H 1S 0.00127 -0.00118 0.00137 -0.00150 0.04420 48 2S 0.00223 -0.00081 -0.00907 0.00992 0.00448 6 7 8 9 10 O O O O O Eigenvalues -- -0.72953 -0.61783 -0.52973 -0.49356 -0.44172 1 1 C 1S -0.13491 -0.11175 0.06787 0.01273 0.00340 2 2S 0.14504 0.11561 -0.06768 -0.01111 0.00429 3 2PX 0.03087 -0.03562 0.06286 0.17899 0.09748 4 2PY 0.06039 -0.04078 0.15691 -0.07027 0.24297 5 2PZ -0.01162 0.00354 -0.04174 0.04033 -0.06420 6 3S 0.31674 0.33228 -0.24994 -0.05609 -0.05641 7 3PX -0.00400 -0.00550 0.02339 0.10739 0.04333 8 3PY 0.01647 -0.01484 0.07953 -0.05337 0.13560 9 3PZ -0.00415 0.00164 -0.02389 0.02497 -0.03657 10 2 H 1S 0.07149 0.09369 -0.08200 -0.11600 -0.04858 11 2S 0.00935 0.04181 -0.04853 -0.08426 -0.04725 12 3 H 1S 0.06374 0.09197 -0.12145 0.06910 -0.13235 13 2S 0.00776 0.03870 -0.06749 0.05120 -0.12061 14 4 C 1S -0.09666 0.08004 -0.09183 -0.00425 -0.01150 15 2S 0.10343 -0.08304 0.09583 0.00794 0.01623 16 2PX -0.10336 -0.12736 -0.08648 0.16162 -0.19008 17 2PY -0.06064 -0.11713 0.06263 -0.16146 -0.18519 18 2PZ 0.00762 0.00428 -0.04101 0.04727 0.00488 19 3S 0.23714 -0.24570 0.31828 0.00432 0.02749 20 3PX -0.00618 -0.04365 -0.03844 0.08977 -0.11125 21 3PY -0.01124 -0.04673 0.03140 -0.10882 -0.11140 22 3PZ 0.00446 -0.00061 -0.02250 0.02974 0.00228 23 5 H 1S 0.05225 -0.08045 0.12880 -0.12002 -0.04568 24 2S 0.01232 -0.03400 0.07411 -0.08876 -0.04474 25 6 C 1S 0.09666 0.08004 0.09183 -0.00425 -0.01150 26 2S -0.10343 -0.08304 -0.09583 0.00794 0.01623 27 2PX -0.10336 0.12736 -0.08648 -0.16162 0.19008 28 2PY 0.06064 -0.11713 -0.06263 -0.16146 -0.18519 29 2PZ 0.00762 -0.00428 -0.04101 -0.04727 -0.00488 30 3S -0.23714 -0.24570 -0.31828 0.00432 0.02749 31 3PX -0.00618 0.04365 -0.03844 -0.08977 0.11125 32 3PY 0.01124 -0.04673 -0.03140 -0.10882 -0.11140 33 3PZ 0.00446 0.00061 -0.02250 -0.02974 -0.00228 34 7 H 1S -0.05225 -0.08045 -0.12880 -0.12002 -0.04568 35 2S -0.01232 -0.03400 -0.07411 -0.08876 -0.04474 36 8 C 1S 0.13491 -0.11175 -0.06787 0.01273 0.00340 37 2S -0.14504 0.11561 0.06768 -0.01111 0.00429 38 2PX 0.03087 0.03562 0.06286 -0.17899 -0.09748 39 2PY -0.06039 -0.04078 -0.15691 -0.07027 0.24297 40 2PZ -0.01162 -0.00354 -0.04174 -0.04033 0.06420 41 3S -0.31674 0.33228 0.24994 -0.05609 -0.05641 42 3PX -0.00400 0.00550 0.02339 -0.10739 -0.04333 43 3PY -0.01647 -0.01484 -0.07953 -0.05337 0.13560 44 3PZ -0.00415 -0.00164 -0.02389 -0.02497 0.03657 45 9 H 1S -0.07149 0.09369 0.08200 -0.11600 -0.04858 46 2S -0.00935 0.04181 0.04853 -0.08426 -0.04725 47 10 H 1S -0.06374 0.09197 0.12145 0.06910 -0.13235 48 2S -0.00776 0.03870 0.06749 0.05120 -0.12061 11 12 13 14 15 O O O O O Eigenvalues -- -0.42680 -0.36992 -0.34729 -0.31043 -0.23471 1 1 C 1S -0.00763 -0.01322 0.00383 0.01375 -0.00778 2 2S 0.01272 0.01785 -0.00277 -0.01532 0.00951 3 2PX 0.26406 -0.05289 -0.17026 -0.07501 -0.02566 4 2PY 0.01998 0.22320 0.05290 0.02364 0.09097 5 2PZ 0.06080 -0.05624 -0.05109 0.19099 0.26997 6 3S 0.01024 0.03245 -0.02091 -0.06563 0.03636 7 3PX 0.16350 -0.05069 -0.14891 -0.04871 -0.04917 8 3PY 0.00022 0.16201 0.03693 0.03445 0.08280 9 3PZ 0.04642 -0.04303 -0.03755 0.18328 0.29605 10 2 H 1S -0.17049 0.07426 0.14616 0.01882 -0.00605 11 2S -0.15428 0.06410 0.14684 0.03430 -0.02014 12 3 H 1S 0.06506 -0.15721 -0.11516 0.00290 0.00203 13 2S 0.04397 -0.14659 -0.13052 0.02383 -0.02635 14 4 C 1S -0.02233 0.01767 -0.01772 0.00015 -0.00093 15 2S 0.02499 -0.01318 0.02031 -0.00076 0.00068 16 2PX -0.01651 -0.03380 0.24704 -0.03255 -0.02428 17 2PY -0.15316 -0.17853 -0.07958 0.12803 0.03394 18 2PZ 0.09222 0.09593 0.04279 0.23950 0.20908 19 3S 0.08161 -0.09999 0.07431 -0.00354 0.01299 20 3PX 0.02583 -0.00684 0.16364 -0.05492 -0.02760 21 3PY -0.08793 -0.12558 -0.07937 0.10317 0.04213 22 3PZ 0.06805 0.07516 0.03456 0.22969 0.22098 23 5 H 1S -0.07802 -0.15228 -0.12691 0.05190 -0.02594 24 2S -0.07151 -0.14465 -0.13866 0.05790 -0.03929 25 6 C 1S 0.02233 -0.01767 -0.01772 -0.00015 -0.00093 26 2S -0.02499 0.01318 0.02031 0.00076 0.00068 27 2PX -0.01651 -0.03380 -0.24704 -0.03255 0.02428 28 2PY 0.15316 0.17853 -0.07958 -0.12803 0.03394 29 2PZ 0.09222 0.09593 -0.04279 0.23950 -0.20908 30 3S -0.08161 0.09999 0.07431 0.00354 0.01299 31 3PX 0.02583 -0.00684 -0.16364 -0.05492 0.02760 32 3PY 0.08793 0.12558 -0.07937 -0.10317 0.04213 33 3PZ 0.06805 0.07516 -0.03456 0.22969 -0.22098 34 7 H 1S 0.07802 0.15228 -0.12691 -0.05190 -0.02594 35 2S 0.07151 0.14465 -0.13866 -0.05790 -0.03929 36 8 C 1S 0.00763 0.01322 0.00383 -0.01375 -0.00778 37 2S -0.01272 -0.01785 -0.00277 0.01532 0.00951 38 2PX 0.26406 -0.05289 0.17026 -0.07501 0.02566 39 2PY -0.01998 -0.22320 0.05290 -0.02364 0.09097 40 2PZ 0.06080 -0.05624 0.05109 0.19099 -0.26997 41 3S -0.01024 -0.03245 -0.02091 0.06563 0.03636 42 3PX 0.16350 -0.05069 0.14891 -0.04871 0.04917 43 3PY -0.00022 -0.16201 0.03693 -0.03445 0.08280 44 3PZ 0.04642 -0.04303 0.03755 0.18328 -0.29605 45 9 H 1S 0.17049 -0.07426 0.14616 -0.01882 -0.00605 46 2S 0.15428 -0.06410 0.14684 -0.03430 -0.02014 47 10 H 1S -0.06506 0.15721 -0.11516 -0.00290 0.00203 48 2S -0.04397 0.14659 -0.13052 -0.02383 -0.02635 16 17 18 19 20 V V V V V Eigenvalues -- -0.01951 0.08126 0.12797 0.14638 0.17069 1 1 C 1S -0.00621 -0.02222 0.04368 -0.09631 0.04816 2 2S 0.00635 0.01928 -0.03253 0.06282 -0.01856 3 2PX -0.03498 0.03687 0.11427 0.02616 0.21297 4 2PY 0.10860 -0.02612 -0.00913 -0.15459 -0.01751 5 2PZ 0.26761 -0.20691 -0.01220 0.02713 0.03936 6 3S 0.07433 0.23897 -0.49097 1.16782 -0.71493 7 3PX -0.05262 0.05673 0.39506 0.01915 0.59822 8 3PY 0.21666 -0.05276 0.07492 -0.48097 -0.04109 9 3PZ 0.44338 -0.44800 -0.06827 0.14789 0.14266 10 2 H 1S -0.00474 -0.01414 0.06144 -0.02858 0.05971 11 2S -0.02152 -0.14788 0.75282 -0.42647 1.14092 12 3 H 1S 0.00080 -0.00176 -0.02547 -0.04785 -0.01058 13 2S 0.04504 0.00659 0.03220 -1.13576 -0.12010 14 4 C 1S 0.00204 -0.00580 0.05571 0.03219 0.01830 15 2S 0.00387 0.01116 -0.03190 -0.01702 0.00115 16 2PX 0.02084 -0.05162 0.04699 0.03444 0.09969 17 2PY -0.06384 0.10758 -0.12580 -0.04256 -0.13117 18 2PZ -0.20840 0.29471 0.12871 0.00346 0.03076 19 3S -0.05085 0.01457 -0.77069 -0.31877 -0.40315 20 3PX 0.08866 -0.05694 0.18165 0.10593 0.17562 21 3PY -0.04721 0.28375 -0.32233 -0.06386 -0.38784 22 3PZ -0.34500 0.54755 0.32754 0.02602 0.05529 23 5 H 1S -0.02772 -0.04408 0.05620 0.03975 0.03309 24 2S -0.05934 -0.23827 0.95701 0.39411 0.72041 25 6 C 1S -0.00204 -0.00580 0.05571 0.03219 -0.01830 26 2S -0.00387 0.01116 -0.03190 -0.01702 -0.00115 27 2PX 0.02084 0.05162 -0.04699 -0.03444 0.09969 28 2PY 0.06384 0.10758 -0.12580 -0.04256 0.13117 29 2PZ -0.20840 -0.29471 -0.12871 -0.00346 0.03076 30 3S 0.05085 0.01457 -0.77069 -0.31877 0.40315 31 3PX 0.08866 0.05694 -0.18165 -0.10592 0.17562 32 3PY 0.04721 0.28375 -0.32233 -0.06386 0.38784 33 3PZ -0.34500 -0.54755 -0.32754 -0.02602 0.05529 34 7 H 1S 0.02772 -0.04408 0.05620 0.03975 -0.03309 35 2S 0.05934 -0.23827 0.95701 0.39411 -0.72041 36 8 C 1S 0.00621 -0.02222 0.04368 -0.09631 -0.04816 37 2S -0.00635 0.01928 -0.03253 0.06282 0.01856 38 2PX -0.03498 -0.03687 -0.11427 -0.02616 0.21297 39 2PY -0.10860 -0.02612 -0.00913 -0.15459 0.01751 40 2PZ 0.26761 0.20691 0.01220 -0.02713 0.03936 41 3S -0.07433 0.23897 -0.49097 1.16782 0.71493 42 3PX -0.05262 -0.05673 -0.39506 -0.01915 0.59822 43 3PY -0.21666 -0.05276 0.07492 -0.48097 0.04109 44 3PZ 0.44338 0.44800 0.06827 -0.14789 0.14266 45 9 H 1S 0.00474 -0.01414 0.06144 -0.02858 -0.05971 46 2S 0.02152 -0.14788 0.75282 -0.42647 -1.14092 47 10 H 1S -0.00080 -0.00176 -0.02547 -0.04785 0.01058 48 2S -0.04504 0.00659 0.03220 -1.13576 0.12010 21 22 23 24 25 V V V V V Eigenvalues -- 0.19491 0.20997 0.24091 0.34672 0.38078 1 1 C 1S -0.09198 0.03817 0.02657 0.07746 0.04535 2 2S 0.04229 -0.03084 -0.01096 -0.00503 -0.00175 3 2PX -0.00958 0.05078 0.20423 -0.06700 -0.11967 4 2PY -0.14227 -0.08306 -0.12103 -0.12252 0.09306 5 2PZ 0.08080 0.04843 0.05680 -0.01550 -0.05171 6 3S 1.27806 -0.26919 -0.42038 -1.68606 -0.88772 7 3PX 0.04568 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0.36681 -0.25270 9 3PZ -0.64871 0.63655 -0.32898 0.06717 -0.36847 10 2 H 1S -0.11136 -0.11960 0.27728 0.51189 -0.19304 11 2S -0.01805 0.01958 -0.02510 -0.10115 0.11020 12 3 H 1S -0.03325 -0.05607 0.35106 0.37002 -0.25939 13 2S -0.02431 0.00971 -0.04661 -0.13914 0.09438 14 4 C 1S 0.00345 -0.00775 -0.04637 -0.02578 0.00268 15 2S 0.03666 0.00182 -0.00452 0.11963 -0.06709 16 2PX 0.08494 -0.04700 -0.34695 -0.35167 0.13593 17 2PY 0.02885 0.19325 -0.30146 -0.31036 0.03256 18 2PZ 0.18865 0.49721 -0.16025 0.11446 -0.68300 19 3S 0.11457 0.08144 -0.21333 -0.07669 0.17127 20 3PX -0.11706 0.02373 0.27509 0.32269 -0.28384 21 3PY 0.00294 -0.34375 0.32963 0.28093 -0.10633 22 3PZ -0.08486 -0.54558 0.26007 -0.11669 1.13668 23 5 H 1S -0.01892 -0.11842 -0.31377 0.06570 -0.05152 24 2S -0.01884 0.10488 0.11494 -0.08738 0.14158 25 6 C 1S 0.00345 0.00775 -0.04637 0.02578 0.00269 26 2S 0.03666 -0.00182 -0.00452 -0.11963 -0.06709 27 2PX -0.08494 -0.04700 0.34695 -0.35167 -0.13594 28 2PY 0.02885 -0.19325 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1.52546 1.73935 1.85336 1 1 C 1S 0.01710 -0.00410 0.01568 2 2S -1.09940 -1.02780 0.58629 3 2PX -0.01364 -0.07775 -0.06127 4 2PY -0.08333 -0.02687 -0.06755 5 2PZ -0.00023 -0.02289 -0.01374 6 3S 1.75365 2.73178 -2.71530 7 3PX -0.63276 0.78370 -1.03760 8 3PY 0.70851 0.44758 -0.33667 9 3PZ -0.23380 0.05200 0.02921 10 2 H 1S -0.22067 -0.00649 -0.03052 11 2S -0.56666 -0.13152 0.05100 12 3 H 1S 0.28852 -0.13924 0.24914 13 2S -0.19132 -0.40052 0.31363 14 4 C 1S -0.00946 -0.00397 -0.04342 15 2S -0.33609 0.94821 -1.37350 16 2PX -0.18617 0.10931 -0.00569 17 2PY 0.10409 -0.14155 0.14675 18 2PZ -0.04139 0.04492 -0.04126 19 3S 0.96627 -2.17894 4.58950 20 3PX 1.87168 0.35674 0.89523 21 3PY -0.67766 0.84995 -1.75966 22 3PZ 0.34605 -0.28937 0.44590 23 5 H 1S 0.32034 -0.00037 0.05578 24 2S 0.35132 0.03860 0.15951 25 6 C 1S 0.00946 -0.00397 0.04342 26 2S 0.33609 0.94821 1.37350 27 2PX -0.18617 -0.10931 -0.00569 28 2PY -0.10409 -0.14155 -0.14675 29 2PZ -0.04139 -0.04492 -0.04126 30 3S -0.96627 -2.17894 -4.58950 31 3PX 1.87168 -0.35674 0.89523 32 3PY 0.67766 0.84995 1.75966 33 3PZ 0.34605 0.28937 0.44590 34 7 H 1S -0.32034 -0.00037 -0.05578 35 2S -0.35132 0.03860 -0.15951 36 8 C 1S -0.01710 -0.00410 -0.01568 37 2S 1.09940 -1.02780 -0.58629 38 2PX -0.01364 0.07775 -0.06127 39 2PY 0.08333 -0.02687 0.06755 40 2PZ -0.00023 0.02289 -0.01374 41 3S -1.75365 2.73178 2.71530 42 3PX -0.63276 -0.78370 -1.03760 43 3PY -0.70851 0.44758 0.33667 44 3PZ -0.23380 -0.05200 0.02921 45 9 H 1S 0.22067 -0.00649 0.03052 46 2S 0.56666 -0.13152 -0.05100 47 10 H 1S -0.28852 -0.13924 -0.24914 48 2S 0.19132 -0.40052 -0.31363 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.03311 2 2S 0.11343 0.12528 3 2PX -0.00253 0.00814 0.31682 4 2PY -0.00272 0.01126 0.01511 0.31736 5 2PZ -0.00009 -0.00094 0.00780 -0.02245 0.25306 6 3S -0.39258 0.23139 -0.02897 -0.04996 0.00986 7 3PX -0.00512 -0.00500 0.20225 -0.02981 -0.00316 8 3PY -0.01140 -0.00177 -0.01917 0.19492 0.00699 9 3PZ 0.00187 0.00097 -0.00278 0.01142 0.25305 10 2 H 1S 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0.00398 0.00101 -0.00479 -0.00699 33 3PZ 0.01072 -0.00414 0.01617 0.00282 -0.00647 34 7 H 1S -0.01566 0.00173 0.00384 0.01140 -0.01256 35 2S -0.02326 0.00500 0.00832 0.02560 -0.01920 36 8 C 1S -0.00140 0.00113 -0.00109 -0.00449 0.00281 37 2S 0.00222 -0.00220 0.00153 0.00229 -0.00443 38 2PX -0.00701 0.00296 -0.01119 -0.01052 0.01200 39 2PY -0.01322 0.00930 -0.00429 0.00337 -0.00550 40 2PZ 0.01719 -0.00003 0.01746 0.00046 0.00002 41 3S 0.00626 -0.00155 0.01196 0.01283 -0.01785 42 3PX 0.00174 -0.00580 -0.01793 -0.01412 0.01527 43 3PY -0.01319 0.01415 0.00307 0.00861 -0.00492 44 3PZ 0.01851 0.00293 0.02293 -0.00183 0.00088 45 9 H 1S 0.00201 0.00011 -0.00673 -0.01066 0.00989 46 2S 0.00312 0.00121 -0.00726 -0.00907 0.01151 47 10 H 1S 0.00121 -0.00360 0.00713 0.00731 -0.00696 48 2S -0.00726 0.00713 0.01565 0.01063 -0.00794 16 17 18 19 20 16 2PX 0.32226 17 2PY 0.01570 0.32627 18 2PZ 0.00429 -0.01930 0.24968 19 3S 0.00152 0.02847 -0.00960 0.67285 20 3PX 0.17582 -0.02953 -0.01018 0.02183 0.11110 21 3PY -0.02099 0.20704 0.00518 0.02153 -0.03544 22 3PZ -0.00388 0.00655 0.23723 -0.00249 -0.01698 23 5 H 1S -0.08358 0.18864 -0.06097 0.17613 -0.06211 24 2S -0.07662 0.16877 -0.05651 0.06005 -0.06019 25 6 C 1S -0.06944 0.00296 -0.01156 0.02969 0.01136 26 2S 0.07121 -0.00296 0.01113 0.02276 0.02347 27 2PX -0.23970 0.00530 -0.04350 -0.20126 -0.15374 28 2PY -0.00530 0.00897 -0.00482 -0.01372 0.01769 29 2PZ -0.04350 0.00482 0.05756 -0.04717 -0.02943 30 3S 0.20126 -0.01372 0.04717 -0.05021 0.06090 31 3PX -0.15374 -0.01769 -0.02943 -0.06090 -0.08885 32 3PY -0.02410 0.00018 -0.00757 -0.02302 -0.00229 33 3PZ -0.03475 0.00902 0.04058 -0.03157 -0.02495 34 7 H 1S -0.03640 -0.01408 -0.00395 -0.07244 -0.02581 35 2S -0.06266 -0.02355 -0.01832 -0.07812 -0.03203 36 8 C 1S 0.01146 -0.00576 -0.00060 0.02020 0.02411 37 2S -0.01354 0.00626 0.00058 -0.01843 -0.01845 38 2PX 0.03335 -0.01179 0.00413 0.07875 0.05771 39 2PY -0.02391 0.00233 -0.00639 -0.01221 -0.03298 40 2PZ 0.00111 0.00942 -0.01636 -0.00218 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33 3PZ -0.00046 -0.00388 -0.00655 0.23723 0.00249 34 7 H 1S 0.05814 0.08358 0.18864 0.06097 0.17613 35 2S 0.01618 0.07662 0.16877 0.05651 0.06005 36 8 C 1S -0.03411 -0.04978 0.06963 0.01139 0.03069 37 2S 0.02841 0.05077 -0.07375 -0.01287 0.03640 38 2PX -0.05410 -0.06838 0.14237 -0.00825 -0.13916 39 2PY 0.06950 0.13774 -0.13253 -0.08539 0.16207 40 2PZ 0.01226 -0.00314 -0.08367 0.20666 0.02245 41 3S 0.02472 0.10654 -0.15297 -0.01804 -0.07903 42 3PX -0.01458 -0.05354 0.07024 -0.02762 -0.03030 43 3PY 0.02547 0.08101 -0.07138 -0.07543 0.04835 44 3PZ 0.00563 -0.01707 -0.07709 0.21250 0.00461 45 9 H 1S -0.01304 -0.02991 0.01783 -0.00007 -0.06701 46 2S -0.02185 -0.05843 0.03670 -0.00031 -0.07019 47 10 H 1S -0.01276 -0.01010 0.03344 0.00755 -0.04780 48 2S -0.01925 -0.00654 0.07329 0.02103 -0.04459 31 32 33 34 35 31 3PX 0.11110 32 3PY 0.03544 0.14047 33 3PZ -0.01698 -0.02097 0.22906 34 7 H 1S 0.06211 0.13031 0.04191 0.18928 35 2S 0.06019 0.11658 0.04056 0.14963 0.13392 36 8 C 1S 0.01604 -0.00538 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0.25305 45 9 H 1S -0.06326 0.06016 0.20967 0.01364 0.03796 46 2S 0.01055 0.01831 0.19085 0.00672 0.03526 47 10 H 1S -0.06344 0.05918 -0.07547 -0.18641 -0.07075 48 2S 0.00959 0.01738 -0.06549 -0.16987 -0.05532 41 42 43 44 45 41 3S 0.66206 42 3PX 0.02367 0.14102 43 3PY -0.03447 0.03444 0.12777 44 3PZ -0.00735 -0.01519 -0.02833 0.25844 45 9 H 1S 0.17418 0.14255 0.02117 0.02875 0.18840 46 2S 0.05753 0.12711 0.01790 0.02852 0.14739 47 10 H 1S 0.18230 -0.06723 -0.12171 -0.04888 -0.03266 48 2S 0.06352 -0.06510 -0.10984 -0.03431 -0.05414 46 47 48 46 2S 0.12962 47 10 H 1S -0.05294 0.18749 48 2S -0.05498 0.14576 0.13042 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.03311 2 2S 0.02172 0.12528 3 2PX 0.00000 0.00000 0.31682 4 2PY 0.00000 0.00000 0.00000 0.31736 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25306 6 3S -0.07079 0.17617 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10698 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10311 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13385 10 2 H 1S -0.00123 0.01189 0.06124 0.00023 0.00199 11 2S 0.00086 0.00739 0.04411 0.00009 0.00146 12 3 H 1S -0.00123 0.01166 0.00779 0.04845 0.00697 13 2S 0.00078 0.00701 0.00536 0.03501 0.00432 14 4 C 1S 0.00000 -0.00025 -0.00061 -0.00098 -0.00003 15 2S -0.00023 0.00328 0.00618 0.01036 0.00032 16 2PX -0.00057 0.00580 0.00387 0.02217 -0.00009 17 2PY -0.00103 0.01099 0.02291 0.01897 0.00306 18 2PZ -0.00003 0.00033 -0.00023 0.00312 0.01248 19 3S 0.00165 0.01049 0.01812 0.02753 0.00066 20 3PX 0.00112 0.00317 -0.00119 0.01249 -0.00078 21 3PY 0.00049 0.01200 0.01452 0.00390 0.00321 22 3PZ 0.00001 0.00044 -0.00066 0.00343 0.03851 23 5 H 1S 0.00000 -0.00003 -0.00001 -0.00017 -0.00001 24 2S 0.00023 -0.00162 -0.00015 -0.00535 -0.00028 25 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 27 2PX 0.00000 -0.00001 -0.00006 -0.00002 0.00000 28 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S 0.00005 -0.00046 -0.00237 -0.00017 0.00000 31 3PX 0.00023 -0.00139 -0.00436 -0.00140 0.00000 32 3PY 0.00002 -0.00027 -0.00051 -0.00004 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00045 34 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S 0.00000 0.00002 0.00008 0.00002 -0.00001 36 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.00000 -0.00004 -0.00019 0.00000 -0.00001 42 3PX 0.00000 -0.00005 -0.00003 0.00000 0.00002 43 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 44 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00022 45 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 0.00000 47 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2S 0.00000 0.00001 0.00014 0.00002 0.00004 6 7 8 9 10 6 3S 0.66206 7 3PX 0.00000 0.14102 8 3PY 0.00000 0.00000 0.12777 9 3PZ 0.00000 0.00000 0.00000 0.25844 10 2 H 1S 0.05938 0.07064 0.00060 0.00255 0.18840 11 2S 0.03862 0.07353 0.00059 0.00296 0.09520 12 3 H 1S 0.06207 0.01180 0.05377 0.00819 -0.00018 13 2S 0.04261 0.01334 0.05668 0.00671 -0.00554 14 4 C 1S 0.00256 0.00129 -0.00008 -0.00005 0.00000 15 2S 0.00712 0.00441 0.01005 0.00039 -0.00002 16 2PX 0.01388 -0.00278 0.01492 -0.00055 -0.00013 17 2PY 0.02598 0.01294 0.00336 0.00323 -0.00004 18 2PZ 0.00053 -0.00089 0.00316 0.03951 0.00000 19 3S -0.04229 0.01093 0.02274 0.00038 -0.00347 20 3PX 0.00346 -0.00677 0.01365 -0.00174 -0.00315 21 3PY 0.02186 0.01173 -0.00543 0.00523 -0.00080 22 3PZ 0.00016 -0.00190 0.00528 0.11215 0.00000 23 5 H 1S -0.00317 0.00006 -0.00505 -0.00034 0.00000 24 2S -0.01179 0.00082 -0.01794 -0.00084 -0.00071 25 6 C 1S 0.00003 0.00014 0.00004 0.00000 0.00000 26 2S -0.00045 -0.00115 -0.00017 0.00000 0.00000 27 2PX -0.00196 -0.00374 -0.00086 -0.00001 0.00000 28 2PY -0.00070 -0.00050 -0.00004 0.00001 0.00000 29 2PZ 0.00000 -0.00002 0.00000 -0.00052 0.00000 30 3S -0.00466 -0.01420 -0.00012 0.00000 0.00004 31 3PX -0.01195 -0.01410 -0.00346 0.00000 0.00011 32 3PY -0.00422 -0.00213 0.00033 0.00001 0.00001 33 3PZ 0.00005 -0.00008 0.00000 -0.00502 0.00000 34 7 H 1S 0.00004 0.00008 0.00004 -0.00001 0.00000 35 2S 0.00091 0.00156 0.00043 -0.00022 0.00000 36 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S -0.00004 -0.00005 0.00000 -0.00001 0.00000 38 2PX -0.00019 -0.00003 0.00000 0.00000 0.00000 39 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 40 2PZ -0.00001 0.00002 0.00000 -0.00022 0.00000 41 3S -0.00095 -0.00094 0.00000 -0.00020 0.00000 42 3PX -0.00094 0.00237 0.00000 0.00020 0.00000 43 3PY 0.00000 0.00000 -0.00032 0.00000 0.00000 44 3PZ -0.00020 0.00020 0.00000 -0.00380 0.00000 45 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00002 -0.00002 0.00000 0.00000 0.00000 47 10 H 1S -0.00001 0.00012 -0.00010 0.00001 0.00000 48 2S 0.00069 0.00226 -0.00014 0.00056 0.00000 11 12 13 14 15 11 2S 0.12962 12 3 H 1S -0.00542 0.18749 13 2S -0.01800 0.09415 0.13042 14 4 C 1S 0.00027 0.00000 0.00013 2.03450 15 2S -0.00159 -0.00002 -0.00140 0.02244 0.12664 16 2PX -0.00407 -0.00001 -0.00010 0.00000 0.00000 17 2PY -0.00135 -0.00015 -0.00545 0.00000 0.00000 18 2PZ 0.00000 -0.00001 -0.00042 0.00000 0.00000 19 3S -0.01540 -0.00247 -0.00977 -0.07457 0.17606 20 3PX -0.01047 -0.00031 0.00016 0.00000 0.00000 21 3PY -0.00256 -0.00607 -0.02116 0.00000 0.00000 22 3PZ 0.00000 -0.00041 -0.00194 0.00000 0.00000 23 5 H 1S -0.00059 0.00000 0.00020 -0.00121 0.01136 24 2S -0.00318 0.00018 0.00302 0.00031 0.00651 25 6 C 1S 0.00000 0.00000 0.00001 0.00000 -0.00006 26 2S 0.00002 0.00000 -0.00011 -0.00006 0.00133 27 2PX 0.00010 0.00000 -0.00035 -0.00056 0.00879 28 2PY 0.00001 0.00000 -0.00003 0.00000 0.00000 29 2PZ 0.00000 0.00000 0.00003 -0.00001 0.00020 30 3S 0.00098 -0.00032 -0.00297 0.00123 0.00532 31 3PX 0.00223 -0.00037 -0.00174 0.00111 0.01043 32 3PY 0.00020 -0.00009 -0.00012 0.00000 0.00000 33 3PZ -0.00003 -0.00002 0.00033 -0.00004 0.00041 34 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 35 2S -0.00006 0.00000 0.00008 0.00022 -0.00122 36 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00000 0.00001 0.00000 0.00000 38 2PX 0.00000 0.00000 0.00014 0.00000 -0.00001 39 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 40 2PZ 0.00000 0.00000 0.00004 0.00000 0.00000 41 3S 0.00002 -0.00001 0.00069 0.00003 -0.00045 42 3PX -0.00002 0.00012 0.00226 0.00014 -0.00115 43 3PY 0.00000 -0.00010 -0.00014 0.00004 -0.00017 44 3PZ 0.00000 0.00001 0.00056 0.00000 0.00000 45 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 -0.00005 0.00000 0.00002 47 10 H 1S 0.00000 0.00000 0.00017 0.00000 0.00000 48 2S -0.00005 0.00017 0.00211 0.00001 -0.00011 16 17 18 19 20 16 2PX 0.32226 17 2PY 0.00000 0.32627 18 2PZ 0.00000 0.00000 0.24968 19 3S 0.00000 0.00000 0.00000 0.67285 20 3PX 0.09300 0.00000 0.00000 0.00000 0.11110 21 3PY 0.00000 0.10951 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12548 0.00000 0.00000 23 5 H 1S 0.00975 0.04848 0.00512 0.05975 0.01239 24 2S 0.00713 0.03461 0.00379 0.04020 0.01404 25 6 C 1S -0.00056 0.00000 -0.00001 0.00123 0.00111 26 2S 0.00879 0.00000 0.00020 0.00532 0.01043 27 2PX 0.04642 0.00000 0.00145 0.03821 0.03338 28 2PY 0.00000 0.00035 0.00000 0.00000 0.00000 29 2PZ 0.00145 0.00000 0.00195 0.00128 0.00157 30 3S 0.03821 0.00000 0.00128 -0.02348 0.03476 31 3PX 0.03338 0.00000 0.00157 0.03476 0.02033 32 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 33 3PZ 0.00186 0.00000 0.00600 0.00258 0.00249 34 7 H 1S -0.00011 -0.00002 0.00000 -0.00324 -0.00296 35 2S -0.00384 -0.00072 -0.00031 -0.01569 -0.00983 36 8 C 1S 0.00000 0.00000 0.00000 0.00005 0.00023 37 2S -0.00001 0.00000 0.00000 -0.00046 -0.00139 38 2PX -0.00006 -0.00001 0.00000 -0.00237 -0.00436 39 2PY -0.00002 0.00000 0.00000 -0.00017 -0.00140 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S -0.00196 -0.00070 0.00000 -0.00466 -0.01195 42 3PX -0.00374 -0.00050 -0.00002 -0.01420 -0.01410 43 3PY -0.00086 -0.00004 0.00000 -0.00012 -0.00346 44 3PZ -0.00001 0.00001 -0.00052 0.00000 0.00000 45 9 H 1S 0.00000 0.00000 0.00000 0.00004 0.00011 46 2S 0.00010 0.00001 0.00000 0.00098 0.00223 47 10 H 1S 0.00000 0.00000 0.00000 -0.00032 -0.00037 48 2S -0.00035 -0.00003 0.00003 -0.00297 -0.00174 21 22 23 24 25 21 3PY 0.14047 22 3PZ 0.00000 0.22906 23 5 H 1S 0.05728 0.00602 0.18928 24 2S 0.05994 0.00681 0.09665 0.13392 25 6 C 1S 0.00000 -0.00004 0.00000 0.00022 2.03450 26 2S 0.00000 0.00041 -0.00002 -0.00122 0.02244 27 2PX 0.00000 0.00186 -0.00011 -0.00384 0.00000 28 2PY 0.00003 0.00000 -0.00002 -0.00072 0.00000 29 2PZ 0.00000 0.00600 0.00000 -0.00031 0.00000 30 3S 0.00000 0.00258 -0.00324 -0.01569 -0.07457 31 3PX 0.00000 0.00249 -0.00296 -0.00983 0.00000 32 3PY -0.00078 0.00000 -0.00051 -0.00218 0.00000 33 3PZ 0.00000 0.01146 -0.00038 -0.00205 0.00000 34 7 H 1S -0.00051 -0.00038 0.00000 -0.00033 -0.00121 35 2S -0.00218 -0.00205 -0.00033 -0.00086 0.00031 36 8 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 37 2S -0.00027 0.00000 0.00000 0.00002 -0.00025 38 2PX -0.00051 0.00000 0.00000 0.00008 -0.00061 39 2PY -0.00004 0.00000 0.00000 0.00002 -0.00098 40 2PZ 0.00000 -0.00045 0.00000 -0.00001 -0.00003 41 3S -0.00422 0.00005 0.00004 0.00091 0.00256 42 3PX -0.00213 -0.00008 0.00008 0.00156 0.00129 43 3PY 0.00033 0.00000 0.00004 0.00043 -0.00008 44 3PZ 0.00001 -0.00502 -0.00001 -0.00022 -0.00005 45 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 46 2S 0.00020 -0.00003 0.00000 -0.00006 0.00027 47 10 H 1S -0.00009 -0.00002 0.00000 0.00000 0.00000 48 2S -0.00012 0.00033 0.00000 0.00008 0.00013 26 27 28 29 30 26 2S 0.12664 27 2PX 0.00000 0.32226 28 2PY 0.00000 0.00000 0.32627 29 2PZ 0.00000 0.00000 0.00000 0.24968 30 3S 0.17606 0.00000 0.00000 0.00000 0.67285 31 3PX 0.00000 0.09300 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.10951 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.12548 0.00000 34 7 H 1S 0.01136 0.00975 0.04848 0.00512 0.05975 35 2S 0.00651 0.00713 0.03461 0.00379 0.04020 36 8 C 1S -0.00023 -0.00057 -0.00103 -0.00003 0.00165 37 2S 0.00328 0.00580 0.01099 0.00033 0.01049 38 2PX 0.00618 0.00387 0.02291 -0.00023 0.01812 39 2PY 0.01036 0.02217 0.01897 0.00312 0.02753 40 2PZ 0.00032 -0.00009 0.00306 0.01248 0.00066 41 3S 0.00712 0.01388 0.02598 0.00053 -0.04229 42 3PX 0.00441 -0.00278 0.01294 -0.00089 0.01093 43 3PY 0.01005 0.01492 0.00336 0.00316 0.02274 44 3PZ 0.00039 -0.00055 0.00323 0.03951 0.00038 45 9 H 1S -0.00002 -0.00013 -0.00004 0.00000 -0.00347 46 2S -0.00159 -0.00407 -0.00135 0.00000 -0.01540 47 10 H 1S -0.00002 -0.00001 -0.00015 -0.00001 -0.00247 48 2S -0.00140 -0.00010 -0.00545 -0.00042 -0.00977 31 32 33 34 35 31 3PX 0.11110 32 3PY 0.00000 0.14047 33 3PZ 0.00000 0.00000 0.22906 34 7 H 1S 0.01239 0.05728 0.00602 0.18928 35 2S 0.01404 0.05994 0.00681 0.09665 0.13392 36 8 C 1S 0.00112 0.00049 0.00001 0.00000 0.00023 37 2S 0.00317 0.01200 0.00044 -0.00003 -0.00162 38 2PX -0.00119 0.01452 -0.00066 -0.00001 -0.00015 39 2PY 0.01249 0.00390 0.00343 -0.00017 -0.00535 40 2PZ -0.00078 0.00321 0.03851 -0.00001 -0.00028 41 3S 0.00346 0.02186 0.00016 -0.00317 -0.01179 42 3PX -0.00677 0.01173 -0.00190 0.00006 0.00082 43 3PY 0.01365 -0.00543 0.00528 -0.00505 -0.01794 44 3PZ -0.00174 0.00523 0.11215 -0.00034 -0.00084 45 9 H 1S -0.00315 -0.00080 0.00000 0.00000 -0.00071 46 2S -0.01047 -0.00256 0.00000 -0.00059 -0.00318 47 10 H 1S -0.00031 -0.00607 -0.00041 0.00000 0.00018 48 2S 0.00016 -0.02116 -0.00194 0.00020 0.00302 36 37 38 39 40 36 8 C 1S 2.03311 37 2S 0.02172 0.12528 38 2PX 0.00000 0.00000 0.31682 39 2PY 0.00000 0.00000 0.00000 0.31736 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.25306 41 3S -0.07079 0.17617 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.10698 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.10311 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.13385 45 9 H 1S -0.00123 0.01189 0.06124 0.00023 0.00199 46 2S 0.00086 0.00739 0.04411 0.00009 0.00146 47 10 H 1S -0.00123 0.01166 0.00779 0.04845 0.00697 48 2S 0.00078 0.00701 0.00536 0.03501 0.00432 41 42 43 44 45 41 3S 0.66206 42 3PX 0.00000 0.14102 43 3PY 0.00000 0.00000 0.12777 44 3PZ 0.00000 0.00000 0.00000 0.25844 45 9 H 1S 0.05938 0.07064 0.00060 0.00255 0.18840 46 2S 0.03862 0.07353 0.00059 0.00296 0.09520 47 10 H 1S 0.06207 0.01180 0.05377 0.00819 -0.00018 48 2S 0.04261 0.01334 0.05668 0.00671 -0.00554 46 47 48 46 2S 0.12962 47 10 H 1S -0.00542 0.18749 48 2S -0.01800 0.09415 0.13042 Gross orbital populations: 1 1 1 C 1S 1.98516 2 2S 0.40354 3 2PX 0.59775 4 2PY 0.59811 5 2PZ 0.45808 6 3S 0.96391 7 3PX 0.41695 8 3PY 0.38279 9 3PZ 0.56085 10 2 H 1S 0.47699 11 2S 0.33546 12 3 H 1S 0.47564 13 2S 0.33707 14 4 C 1S 1.98582 15 2S 0.40517 16 2PX 0.60320 17 2PY 0.61067 18 2PZ 0.45325 19 3S 0.91018 20 3PX 0.29529 21 3PY 0.39387 22 3PZ 0.53959 23 5 H 1S 0.47834 24 2S 0.33230 25 6 C 1S 1.98582 26 2S 0.40517 27 2PX 0.60320 28 2PY 0.61067 29 2PZ 0.45325 30 3S 0.91018 31 3PX 0.29529 32 3PY 0.39387 33 3PZ 0.53959 34 7 H 1S 0.47834 35 2S 0.33230 36 8 C 1S 1.98516 37 2S 0.40354 38 2PX 0.59775 39 2PY 0.59811 40 2PZ 0.45808 41 3S 0.96391 42 3PX 0.41695 43 3PY 0.38279 44 3PZ 0.56085 45 9 H 1S 0.47699 46 2S 0.33546 47 10 H 1S 0.47564 48 2S 0.33707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177002 0.376879 0.381313 0.557384 -0.045644 -0.080661 2 H 0.376879 0.508424 -0.029135 -0.042782 -0.004483 0.003657 3 H 0.381313 -0.029135 0.506197 -0.049399 0.003403 -0.005746 4 C 0.557384 -0.042782 -0.049399 5.116699 0.382277 0.358470 5 H -0.045644 -0.004483 0.003403 0.382277 0.516499 -0.042851 6 C -0.080661 0.003657 -0.005746 0.358470 -0.042851 5.116699 7 H 0.002943 -0.000062 0.000086 -0.042851 -0.001527 0.382277 8 C -0.005666 -0.000001 0.003601 -0.080661 0.002943 0.557384 9 H -0.000001 0.000000 -0.000050 0.003657 -0.000062 -0.042782 10 H 0.003601 -0.000050 0.002443 -0.005746 0.000086 -0.049399 7 8 9 10 1 C 0.002943 -0.005666 -0.000001 0.003601 2 H -0.000062 -0.000001 0.000000 -0.000050 3 H 0.000086 0.003601 -0.000050 0.002443 4 C -0.042851 -0.080661 0.003657 -0.005746 5 H -0.001527 0.002943 -0.000062 0.000086 6 C 0.382277 0.557384 -0.042782 -0.049399 7 H 0.516499 -0.045644 -0.004483 0.003403 8 C -0.045644 5.177002 0.376879 0.381313 9 H -0.004483 0.376879 0.508424 -0.029135 10 H 0.003403 0.381313 -0.029135 0.506197 Mulliken atomic charges: 1 1 C -0.367150 2 H 0.187553 3 H 0.187288 4 C -0.197049 5 H 0.189358 6 C -0.197049 7 H 0.189358 8 C -0.367150 9 H 0.187553 10 H 0.187288 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007691 2 H 0.000000 3 H 0.000000 4 C -0.007691 5 H 0.000000 6 C -0.007691 7 H 0.000000 8 C 0.007691 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.126762 2 H 0.039322 3 H 0.042840 4 C 0.026700 5 H 0.017900 6 C 0.026700 7 H 0.017900 8 C -0.126762 9 H 0.039322 10 H 0.042840 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.044600 2 H 0.000000 3 H 0.000000 4 C 0.044600 5 H 0.000000 6 C 0.044600 7 H 0.000000 8 C -0.044600 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 305.7894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0772 Z= 0.0000 Tot= 0.0772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8182 YY= -22.7660 ZZ= -28.0026 XY= 0.0000 XZ= 0.7546 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7107 YY= 1.7629 ZZ= -3.4737 XY= 0.0000 XZ= 0.7546 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5927 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.7165 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0072 YYZ= 0.0000 XYZ= 1.8631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -257.6676 YYYY= -89.7369 ZZZZ= -33.4722 XXXY= 0.0000 XXXZ= 5.8945 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.6037 ZZZY= 0.0000 XXYY= -61.8531 XXZZ= -58.4313 YYZZ= -21.7138 XXYZ= 0.0000 YYXZ= 0.4022 ZZXY= 0.0000 N-N= 1.047452204146D+02 E-N=-5.679695970092D+02 KE= 1.536678893066D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.129885 15.801366 2 O -10.128892 15.805567 3 O -10.118466 15.800896 4 O -10.118418 15.801781 5 O -0.804722 1.517201 6 O -0.729528 1.585143 7 O -0.617826 1.361537 8 O -0.529734 1.270191 9 O -0.493562 0.956255 10 O -0.441717 1.282158 11 O -0.426803 1.135121 12 O -0.369921 1.171835 13 O -0.347290 1.192478 14 O -0.310433 1.031052 15 O -0.234714 1.121364 16 V -0.019513 1.258454 17 V 0.081263 1.422708 18 V 0.127974 1.009018 19 V 0.146382 1.099757 20 V 0.170685 1.065545 21 V 0.194914 1.188356 22 V 0.209965 1.534585 23 V 0.240908 1.139790 24 V 0.346717 1.546404 25 V 0.380782 1.862147 26 V 0.447635 1.524965 27 V 0.643926 1.995300 28 V 0.694942 1.925036 29 V 0.710128 2.504486 30 V 0.717121 2.491709 31 V 0.769450 2.546596 32 V 0.814848 2.657084 33 V 0.824819 2.812417 34 V 0.845952 2.797083 35 V 0.851925 2.555042 36 V 0.870395 2.297467 37 V 0.996501 3.139783 38 V 1.018046 3.068890 39 V 1.071964 3.005778 40 V 1.091836 3.162579 41 V 1.120423 3.147036 42 V 1.193193 2.371000 43 V 1.350753 3.021536 44 V 1.388090 2.591996 45 V 1.438760 2.743640 46 V 1.525463 3.055459 47 V 1.739346 3.354330 48 V 1.853362 3.201134 Total kinetic energy from orbitals= 1.536678893066D+02 Exact polarizability: 56.954 0.000 42.159 0.846 0.000 14.378 Approx polarizability: 81.916 0.000 67.002 -0.654 0.000 17.884 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.3094 -2.2392 0.0005 0.0006 0.0006 17.2251 Low frequencies --- 152.0489 285.2955 483.9716 Diagonal vibrational polarizability: 0.7951293 0.6950169 5.1701870 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.0444 285.2955 483.9704 Red. masses -- 1.5311 2.5033 1.3062 Frc consts -- 0.0209 0.1200 0.1803 IR Inten -- 0.0811 0.0168 14.6826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.08 0.23 -0.07 -0.01 0.03 0.02 0.04 2 1 0.02 -0.04 -0.11 0.22 -0.37 -0.06 -0.05 0.00 0.49 3 1 -0.05 0.15 0.45 0.47 0.05 0.08 0.24 -0.02 -0.28 4 6 0.02 -0.03 -0.12 0.01 0.10 -0.02 -0.04 0.05 -0.08 5 1 0.08 -0.11 -0.47 -0.10 0.02 -0.08 -0.10 0.14 0.28 6 6 -0.02 -0.03 0.12 -0.01 0.10 0.02 -0.04 -0.05 -0.08 7 1 -0.08 -0.11 0.47 0.10 0.02 0.08 -0.10 -0.14 0.28 8 6 0.01 0.03 -0.08 -0.23 -0.07 0.01 0.03 -0.02 0.04 9 1 -0.02 -0.04 0.11 -0.22 -0.37 0.06 -0.05 0.00 0.49 10 1 0.05 0.15 -0.45 -0.47 0.05 -0.08 0.24 0.02 -0.28 4 5 6 A A A Frequencies -- 634.8792 765.2180 882.7425 Red. masses -- 1.8171 1.6614 2.4024 Frc consts -- 0.4315 0.5732 1.1030 IR Inten -- 5.7684 3.8432 0.5502 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.02 -0.03 -0.02 0.00 0.14 0.04 0.00 2 1 0.08 -0.38 -0.24 0.07 -0.12 -0.58 0.19 0.50 -0.14 3 1 0.35 0.23 0.18 -0.14 0.04 0.27 -0.27 -0.08 0.08 4 6 -0.10 0.14 0.04 -0.03 0.03 0.16 0.19 -0.07 0.04 5 1 0.04 0.13 -0.18 -0.06 -0.07 -0.12 0.16 -0.06 0.11 6 6 -0.10 -0.14 0.04 0.03 0.03 -0.16 -0.19 -0.07 -0.04 7 1 0.04 -0.13 -0.18 0.06 -0.07 0.12 -0.16 -0.06 -0.11 8 6 0.06 -0.04 -0.02 0.03 -0.02 0.00 -0.14 0.04 0.00 9 1 0.08 0.38 -0.24 -0.07 -0.12 0.58 -0.19 0.50 0.14 10 1 0.35 -0.23 0.18 0.14 0.04 -0.27 0.27 -0.08 -0.08 7 8 9 A A A Frequencies -- 964.4982 966.3384 1033.8623 Red. masses -- 1.3629 1.3455 1.1335 Frc consts -- 0.7470 0.7403 0.7138 IR Inten -- 5.7665 99.0596 0.9873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.11 0.02 -0.03 -0.11 -0.02 0.01 0.01 2 1 0.08 -0.10 -0.40 -0.07 0.11 0.45 0.01 -0.16 -0.23 3 1 0.08 -0.17 -0.52 -0.07 0.16 0.49 0.03 0.12 0.24 4 6 0.01 -0.02 -0.04 0.00 0.01 0.03 0.02 -0.02 -0.06 5 1 0.02 -0.01 -0.05 0.01 0.01 0.01 -0.01 0.17 0.56 6 6 -0.01 -0.02 0.04 0.00 -0.01 0.03 -0.02 -0.02 0.06 7 1 -0.02 -0.01 0.05 0.01 -0.01 0.01 0.01 0.17 -0.56 8 6 0.01 0.04 -0.11 0.02 0.03 -0.11 0.02 0.01 -0.01 9 1 -0.08 -0.10 0.40 -0.07 -0.11 0.45 -0.01 -0.16 0.23 10 1 -0.08 -0.17 0.52 -0.07 -0.16 0.49 -0.03 0.12 -0.24 10 11 12 A A A Frequencies -- 1044.9535 1101.9194 1147.1181 Red. masses -- 1.0985 1.4121 1.5677 Frc consts -- 0.7067 1.0102 1.2154 IR Inten -- 29.5941 0.0740 8.4189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 -0.06 0.03 -0.12 0.01 -0.02 2 1 -0.05 0.06 0.26 0.06 0.28 -0.07 -0.16 -0.46 0.12 3 1 0.07 -0.09 -0.30 -0.34 -0.20 0.03 0.30 0.16 -0.01 4 6 -0.01 0.01 0.06 -0.07 0.06 -0.07 0.08 -0.07 0.00 5 1 0.11 -0.13 -0.54 -0.47 -0.07 0.08 0.31 0.06 0.07 6 6 -0.01 -0.01 0.06 0.07 0.06 0.07 0.08 0.07 0.00 7 1 0.11 0.13 -0.54 0.47 -0.07 -0.08 0.31 -0.06 0.07 8 6 0.00 0.00 -0.01 -0.03 -0.06 -0.03 -0.12 -0.01 -0.02 9 1 -0.05 -0.06 0.26 -0.06 0.28 0.07 -0.16 0.46 0.12 10 1 0.07 0.09 -0.30 0.34 -0.20 -0.03 0.30 -0.16 -0.01 13 14 15 A A A Frequencies -- 1354.4227 1388.6084 1496.6300 Red. masses -- 1.3134 1.2690 1.1653 Frc consts -- 1.4196 1.4417 1.5379 IR Inten -- 0.1325 0.0021 2.5471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.03 0.01 -0.08 0.02 -0.01 -0.03 0.01 2 1 0.01 0.05 -0.02 0.01 -0.02 0.00 0.06 0.46 -0.12 3 1 0.28 0.21 -0.02 -0.26 -0.19 0.02 0.39 0.15 0.02 4 6 0.02 -0.06 0.03 -0.03 0.07 -0.02 -0.06 -0.06 0.00 5 1 -0.51 -0.31 0.00 0.52 0.33 -0.02 0.28 0.09 0.02 6 6 0.02 0.06 0.03 0.03 0.07 0.02 -0.06 0.06 0.00 7 1 -0.51 0.31 0.00 -0.52 0.33 0.02 0.28 -0.09 0.02 8 6 0.00 -0.09 -0.03 -0.01 -0.08 -0.02 -0.01 0.03 0.01 9 1 0.01 -0.05 -0.02 -0.01 -0.02 0.00 0.06 -0.46 -0.12 10 1 0.28 -0.21 -0.02 0.26 -0.19 -0.02 0.39 -0.15 0.02 16 17 18 A A A Frequencies -- 1510.8055 1675.6476 1710.7356 Red. masses -- 1.3017 3.9955 3.4374 Frc consts -- 1.7506 6.6097 5.9272 IR Inten -- 8.8247 2.2407 1.4271 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.16 0.19 -0.03 -0.14 -0.17 0.03 2 1 0.08 0.50 -0.15 0.13 -0.33 0.09 -0.11 0.29 -0.13 3 1 0.38 0.15 0.02 -0.45 -0.02 -0.01 0.35 0.00 0.06 4 6 -0.11 -0.04 0.00 -0.22 -0.16 0.02 0.15 0.19 -0.02 5 1 0.16 0.08 0.02 0.14 -0.01 0.07 -0.38 -0.04 -0.06 6 6 0.11 -0.04 0.00 0.22 -0.16 -0.02 0.15 -0.19 -0.02 7 1 -0.16 0.08 -0.02 -0.14 -0.01 -0.07 -0.38 0.04 -0.06 8 6 -0.01 -0.02 -0.01 -0.16 0.19 0.03 -0.14 0.17 0.03 9 1 -0.08 0.50 0.15 -0.13 -0.33 -0.09 -0.11 -0.29 -0.13 10 1 -0.38 0.15 -0.02 0.45 -0.02 0.01 0.35 0.00 0.06 19 20 21 A A A Frequencies -- 3142.2878 3154.2107 3159.2537 Red. masses -- 1.0834 1.0698 1.0632 Frc consts -- 6.3029 6.2709 6.2523 IR Inten -- 9.2223 22.2254 4.7736 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.04 0.01 2 1 -0.14 0.01 -0.03 0.35 -0.03 0.06 0.44 -0.03 0.08 3 1 0.01 -0.02 0.01 -0.10 0.25 -0.10 -0.19 0.47 -0.18 4 6 -0.02 0.05 -0.02 0.02 -0.04 0.01 0.00 0.01 0.00 5 1 0.27 -0.60 0.20 -0.21 0.47 -0.15 0.04 -0.09 0.03 6 6 -0.02 -0.05 -0.02 -0.02 -0.04 -0.01 0.00 -0.01 0.00 7 1 0.27 0.60 0.20 0.21 0.47 0.15 0.04 0.09 0.03 8 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.02 0.04 0.01 9 1 -0.14 -0.01 -0.03 -0.35 -0.03 -0.06 0.44 0.03 0.08 10 1 0.01 0.02 0.01 0.10 0.25 0.10 -0.19 -0.47 -0.18 22 23 24 A A A Frequencies -- 3164.7653 3239.2910 3242.1277 Red. masses -- 1.0784 1.1140 1.1145 Frc consts -- 6.3640 6.8874 6.9020 IR Inten -- 0.6101 20.7688 7.3448 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.06 -0.03 0.02 -0.06 0.03 -0.02 2 1 -0.31 0.02 -0.06 -0.52 0.02 -0.09 0.51 -0.02 0.09 3 1 0.16 -0.40 0.15 -0.15 0.40 -0.15 0.15 -0.41 0.15 4 6 0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.18 0.38 -0.12 -0.03 0.08 -0.03 0.04 -0.09 0.03 6 6 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.18 0.38 0.12 -0.03 -0.08 -0.03 -0.04 -0.09 -0.03 8 6 -0.02 0.04 0.01 0.06 0.03 0.02 0.06 0.03 0.02 9 1 0.31 0.02 0.06 -0.52 -0.02 -0.09 -0.51 -0.02 -0.09 10 1 -0.16 -0.40 -0.15 -0.15 -0.40 -0.15 -0.15 -0.41 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 84.41197 319.96061 396.01817 X 0.99998 0.00000 0.00604 Y 0.00000 1.00000 0.00000 Z -0.00604 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.02608 0.27070 0.21871 Rotational constants (GHZ): 21.38016 5.64051 4.55722 Zero-point vibrational energy 225505.8 (Joules/Mol) 53.89718 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.76 410.48 696.32 913.45 1100.98 (Kelvin) 1270.07 1387.70 1390.34 1487.50 1503.45 1585.41 1650.44 1948.71 1997.90 2153.31 2173.71 2410.88 2461.36 4521.05 4538.20 4545.46 4553.39 4660.61 4664.69 Zero-point correction= 0.085891 (Hartree/Particle) Thermal correction to Energy= 0.090550 Thermal correction to Enthalpy= 0.091494 Thermal correction to Gibbs Free Energy= 0.059205 Sum of electronic and zero-point Energies= -155.049570 Sum of electronic and thermal Energies= -155.044911 Sum of electronic and thermal Enthalpies= -155.043967 Sum of electronic and thermal Free Energies= -155.076256 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.821 15.524 67.959 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.885 Vibrational 55.044 9.563 6.190 Vibration 1 0.619 1.900 2.646 Vibration 2 0.683 1.701 1.502 Vibration 3 0.840 1.286 0.699 Q Log10(Q) Ln(Q) Total Bot 0.585694D-27 -27.232329 -62.704755 Total V=0 0.188161D+13 12.274531 28.263151 Vib (Bot) 0.101299D-38 -38.994395 -89.787914 Vib (Bot) 1 0.133282D+01 0.124773 0.287301 Vib (Bot) 2 0.672008D+00 -0.172626 -0.397486 Vib (Bot) 3 0.344393D+00 -0.462945 -1.065971 Vib (V=0) 0.325435D+01 0.512464 1.179993 Vib (V=0) 1 0.192352D+01 0.284098 0.654159 Vib (V=0) 2 0.133761D+01 0.126330 0.290886 Vib (V=0) 3 0.110713D+01 0.044199 0.101771 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.370215D+05 4.568454 10.519255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002983 -0.000000150 0.000000893 2 1 -0.000000033 0.000002053 0.000009231 3 1 0.000000539 -0.000001126 0.000001957 4 6 -0.000004395 -0.000003990 -0.000002352 5 1 -0.000001951 0.000003217 0.000005878 6 6 0.000004396 -0.000004000 0.000002344 7 1 0.000001953 0.000003220 -0.000005867 8 6 -0.000002982 -0.000000161 -0.000000924 9 1 0.000000032 0.000002057 -0.000009219 10 1 -0.000000542 -0.000001120 -0.000001941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009231 RMS 0.000003595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007258 RMS 0.000002932 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00325 0.02459 0.02490 0.03056 0.03147 Eigenvalues --- 0.04101 0.04145 0.11181 0.11384 0.11893 Eigenvalues --- 0.12163 0.13958 0.14241 0.17850 0.18362 Eigenvalues --- 0.33488 0.35321 0.35357 0.36184 0.36340 Eigenvalues --- 0.36410 0.36462 0.61778 0.629481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 70.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036276 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R2 2.05157 0.00000 0.00000 0.00000 0.00000 2.05157 R3 2.52699 0.00000 0.00000 0.00000 0.00000 2.52698 R4 2.05712 0.00000 0.00000 0.00001 0.00001 2.05713 R5 2.78568 0.00000 0.00000 -0.00001 -0.00001 2.78567 R6 2.05712 0.00000 0.00000 0.00001 0.00001 2.05713 R7 2.52699 0.00000 0.00000 0.00000 0.00000 2.52698 R8 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R9 2.05157 0.00000 0.00000 0.00000 0.00000 2.05157 A1 2.03710 0.00000 0.00000 0.00003 0.00003 2.03713 A2 2.12273 0.00000 0.00000 -0.00002 -0.00002 2.12271 A3 2.12325 0.00000 0.00000 -0.00001 -0.00001 2.12324 A4 2.07885 0.00000 0.00000 0.00002 0.00002 2.07887 A5 2.18605 0.00001 0.00000 -0.00001 -0.00001 2.18604 A6 2.01811 -0.00001 0.00000 -0.00001 -0.00001 2.01810 A7 2.01811 -0.00001 0.00000 -0.00001 -0.00001 2.01810 A8 2.18605 0.00001 0.00000 -0.00001 -0.00001 2.18604 A9 2.07885 0.00000 0.00000 0.00002 0.00002 2.07887 A10 2.12273 0.00000 0.00000 -0.00002 -0.00002 2.12271 A11 2.12325 0.00000 0.00000 -0.00001 -0.00001 2.12324 A12 2.03710 0.00000 0.00000 0.00003 0.00003 2.03713 D1 0.04306 0.00000 0.00000 0.00003 0.00003 0.04309 D2 -3.12001 0.00000 0.00000 0.00004 0.00004 -3.11997 D3 -3.08267 0.00000 0.00000 0.00001 0.00001 -3.08266 D4 0.03745 0.00000 0.00000 0.00002 0.00002 0.03747 D5 -2.61392 0.00000 0.00000 0.00067 0.00067 -2.61325 D6 0.54848 0.00000 0.00000 0.00066 0.00066 0.54915 D7 0.50687 0.00000 0.00000 0.00068 0.00068 0.50755 D8 -2.61392 0.00000 0.00000 0.00067 0.00067 -2.61325 D9 -3.12001 0.00000 0.00000 0.00004 0.00004 -3.11997 D10 0.03745 0.00000 0.00000 0.00002 0.00002 0.03747 D11 0.04306 0.00000 0.00000 0.00003 0.00003 0.04309 D12 -3.08267 0.00000 0.00000 0.00001 0.00001 -3.08266 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-3.748236D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0847 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3372 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0886 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4741 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3372 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.7171 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6236 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6535 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.1094 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2512 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.629 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.629 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2512 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.1094 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.6236 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.6535 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7171 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 2.4671 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -178.7632 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -176.624 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 2.1457 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -149.7664 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 31.4258 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 29.0414 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -149.7664 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -178.7632 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 2.1456 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 2.4671 -DE/DX = 0.0 ! ! 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OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 34.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Tue Feb 16 17:22:57 2010.