Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=H:\Comp Phys\Diels Alder\Butadiene\DW_CISBUT_631GD_OPT.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Cis-Butadiene opt AM1 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.5042 -0.50725 -0.03579 H 1.11007 -1.52062 -0.1867 H 2.59726 -0.44102 0.03963 C 0.72344 0.57239 0.04675 H 1.17466 1.5708 0.19098 C -0.72344 0.57239 -0.04674 H -1.17466 1.5708 -0.191 C -1.5042 -0.50725 0.03579 H -1.11007 -1.52062 0.1867 H -2.59726 -0.44102 -0.03967 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) 115.004 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.0326 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.963 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9967 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.4272 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5746 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.5747 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.4272 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.9966 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.0326 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.9629 estimate D2E/DX2 ! ! A12 A(9,8,10) 115.0041 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.4925 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0379 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2639 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.7943 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -166.4294 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 14.0155 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 13.1235 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -166.4316 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0381 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 179.7966 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.4948 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.2638 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 1.504198 -0.507250 -0.035787 2 1 0 1.110070 -1.520618 -0.186698 3 1 0 2.597264 -0.441015 0.039630 4 6 0 0.723440 0.572388 0.046752 5 1 0 1.174664 1.570803 0.190977 6 6 0 -0.723439 0.572389 -0.046744 7 1 0 -1.174661 1.570800 -0.191003 8 6 0 -1.504199 -0.507249 0.035789 9 1 0 -1.110073 -1.520618 0.186697 10 1 0 -2.597262 -0.441015 -0.039665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097737 0.000000 3 H 1.097665 1.851624 0.000000 4 C 1.334921 2.141181 2.130318 0.000000 5 H 2.116204 3.115075 2.468625 1.105096 0.000000 6 C 2.475501 2.786040 3.472969 1.449897 2.157808 7 H 3.393917 3.844071 4.281122 2.157809 2.380176 8 C 3.009248 2.812618 4.102000 2.475502 3.393920 9 H 2.812619 2.251324 3.864132 2.786042 3.844077 10 H 4.101997 3.864126 5.195131 3.472969 4.281125 6 7 8 9 10 6 C 0.000000 7 H 1.105096 0.000000 8 C 1.334922 2.116204 0.000000 9 H 2.141182 3.115075 1.097736 0.000000 10 H 2.130317 2.468622 1.097664 1.851625 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 -1.504198 -0.507250 0.035787 2 1 0 -1.110070 -1.520618 0.186698 3 1 0 -2.597264 -0.441016 -0.039630 4 6 0 -0.723440 0.572388 -0.046752 5 1 0 -1.174664 1.570803 -0.190977 6 6 0 0.723439 0.572389 0.046744 7 1 0 1.174661 1.570800 0.191003 8 6 0 1.504199 -0.507249 -0.035789 9 1 0 1.110073 -1.520618 -0.186697 10 1 0 2.597262 -0.441015 0.039665 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8121276 5.8795226 4.6035722 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0889033387 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.81D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.984568006 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0105 ********************************************************************** 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) (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 -- -10.19139 -10.19103 -10.18378 -10.18378 -0.80278 Alpha occ. eigenvalues -- -0.72142 -0.61856 -0.52300 -0.48668 -0.43923 Alpha occ. eigenvalues -- -0.41179 -0.36027 -0.34601 -0.31778 -0.22690 Alpha virt. eigenvalues -- -0.02873 0.09175 0.10248 0.11244 0.15160 Alpha virt. eigenvalues -- 0.18581 0.20253 0.20727 0.30932 0.34492 Alpha virt. eigenvalues -- 0.43576 0.47192 0.52914 0.53753 0.58721 Alpha virt. eigenvalues -- 0.59443 0.62823 0.64098 0.67778 0.69106 Alpha virt. eigenvalues -- 0.69251 0.82630 0.84854 0.87480 0.87835 Alpha virt. eigenvalues -- 0.93236 0.96546 0.97167 1.05075 1.07596 Alpha virt. eigenvalues -- 1.17932 1.22882 1.31255 1.46524 1.48584 Alpha virt. eigenvalues -- 1.52146 1.65897 1.75788 1.78702 1.87841 Alpha virt. eigenvalues -- 1.95548 2.00428 2.09804 2.17242 2.22523 Alpha virt. eigenvalues -- 2.24147 2.30144 2.52733 2.54142 2.58182 Alpha virt. eigenvalues -- 2.64501 2.87556 3.07858 4.07778 4.14112 Alpha virt. eigenvalues -- 4.19950 4.47025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060421 0.363592 0.362154 0.656424 -0.053715 -0.041404 2 H 0.363592 0.567459 -0.043056 -0.030427 0.005571 -0.013298 3 H 0.362154 -0.043056 0.563061 -0.020972 -0.007402 0.004635 4 C 0.656424 -0.030427 -0.020972 4.750843 0.362267 0.450071 5 H -0.053715 0.005571 -0.007402 0.362267 0.611272 -0.044968 6 C -0.041404 -0.013298 0.004635 0.450071 -0.044968 4.750844 7 H 0.006554 0.000039 -0.000173 -0.044968 -0.006641 0.362267 8 C -0.023560 0.005763 0.000145 -0.041404 0.006554 0.656424 9 H 0.005763 0.003845 -0.000115 -0.013298 0.000039 -0.030427 10 H 0.000145 -0.000115 0.000001 0.004635 -0.000173 -0.020972 7 8 9 10 1 C 0.006554 -0.023560 0.005763 0.000145 2 H 0.000039 0.005763 0.003845 -0.000115 3 H -0.000173 0.000145 -0.000115 0.000001 4 C -0.044968 -0.041404 -0.013298 0.004635 5 H -0.006641 0.006554 0.000039 -0.000173 6 C 0.362267 0.656424 -0.030427 -0.020972 7 H 0.611272 -0.053715 0.005571 -0.007402 8 C -0.053715 5.060421 0.363592 0.362154 9 H 0.005571 0.363592 0.567459 -0.043056 10 H -0.007402 0.362154 -0.043056 0.563061 Mulliken charges: 1 1 C -0.336374 2 H 0.140627 3 H 0.141723 4 C -0.073173 5 H 0.127197 6 C -0.073173 7 H 0.127197 8 C -0.336374 9 H 0.140627 10 H 0.141723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054024 4 C 0.054024 6 C 0.054024 8 C -0.054024 Electronic spatial extent (au): = 301.9815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0817 Z= 0.0000 Tot= 0.0817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0598 YY= -22.4196 ZZ= -27.8223 XY= 0.0000 XZ= 0.2943 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3741 YY= 2.0143 ZZ= -3.3884 XY= 0.0000 XZ= 0.2943 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.5449 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.2832 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.2237 YYZ= 0.0001 XYZ= 0.7184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.5268 YYYY= -97.0680 ZZZZ= -29.7552 XXXY= 0.0000 XXXZ= 2.0550 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.2033 ZZZY= 0.0000 XXYY= -62.6473 XXZZ= -57.1107 YYZZ= -23.3242 XXYZ= 0.0000 YYXZ= 0.2266 ZZXY= 0.0000 N-N= 1.050889033387D+02 E-N=-5.706175252286D+02 KE= 1.543706193682D+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 0.014640118 -0.008801721 -0.000387970 2 1 0.001117226 0.007488532 -0.000138220 3 1 -0.007533881 0.000790965 0.000406179 4 6 0.011283824 0.010804284 0.001695126 5 1 -0.000747763 -0.010281812 -0.001869148 6 6 -0.011284454 0.010802768 -0.001696952 7 1 0.000747905 -0.010281532 0.001870725 8 6 -0.014639228 -0.008800971 0.000386061 9 1 -0.001117266 0.007488513 0.000139238 10 1 0.007533519 0.000790974 -0.000405039 ------------------------------------------------------------------- Cartesian Forces: Max 0.014640118 RMS 0.007134512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018701708 RMS 0.005692205 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. ITU= 0 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 --- 0.33125 0.33125 0.33934 0.33934 0.33942 Eigenvalues --- 0.33942 0.38258 0.58358 0.58358 RFO step: Lambda=-3.67974937D-03 EMin= 1.42871849D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06550496 RMS(Int)= 0.00103618 Iteration 2 RMS(Cart)= 0.00120094 RMS(Int)= 0.00004359 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00004358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07442 -0.00730 0.00000 -0.02127 -0.02127 2.05315 R2 2.07429 -0.00743 0.00000 -0.02165 -0.02165 2.05264 R3 2.52264 0.00524 0.00000 0.00892 0.00892 2.53156 R4 2.08833 -0.00984 0.00000 -0.02937 -0.02937 2.05895 R5 2.73991 0.01870 0.00000 0.04842 0.04842 2.78832 R6 2.08833 -0.00984 0.00000 -0.02937 -0.02937 2.05895 R7 2.52264 0.00524 0.00000 0.00892 0.00892 2.53156 R8 2.07442 -0.00730 0.00000 -0.02127 -0.02127 2.05315 R9 2.07428 -0.00743 0.00000 -0.02164 -0.02164 2.05264 A1 2.00720 0.00210 0.00000 0.01281 0.01280 2.02000 A2 2.14732 -0.00141 0.00000 -0.00862 -0.00863 2.13869 A3 2.12866 -0.00069 0.00000 -0.00422 -0.00423 2.12443 A4 2.09434 -0.00757 0.00000 -0.03993 -0.03994 2.05440 A5 2.18912 0.00771 0.00000 0.03444 0.03443 2.22354 A6 1.99970 -0.00014 0.00000 0.00542 0.00540 2.00511 A7 1.99971 -0.00014 0.00000 0.00542 0.00540 2.00511 A8 2.18912 0.00771 0.00000 0.03444 0.03443 2.22355 A9 2.09434 -0.00756 0.00000 -0.03993 -0.03994 2.05440 A10 2.14732 -0.00141 0.00000 -0.00862 -0.00863 2.13869 A11 2.12865 -0.00069 0.00000 -0.00422 -0.00423 2.12443 A12 2.00720 0.00210 0.00000 0.01281 0.01280 2.02000 D1 -3.13274 0.00111 0.00000 0.03485 0.03479 -3.09794 D2 0.00066 0.00085 0.00000 0.02433 0.02439 0.02505 D3 0.00461 0.00080 0.00000 0.02556 0.02550 0.03010 D4 3.13800 0.00055 0.00000 0.01503 0.01509 -3.13009 D5 -2.90474 0.00057 0.00000 0.03158 0.03158 -2.87316 D6 0.24462 0.00084 0.00000 0.04185 0.04197 0.28659 D7 0.22905 0.00029 0.00000 0.02136 0.02123 0.25028 D8 -2.90478 0.00057 0.00000 0.03163 0.03163 -2.87315 D9 0.00066 0.00085 0.00000 0.02433 0.02439 0.02506 D10 3.13804 0.00054 0.00000 0.01498 0.01504 -3.13010 D11 -3.13277 0.00111 0.00000 0.03490 0.03484 -3.09793 D12 0.00460 0.00080 0.00000 0.02556 0.02550 0.03010 Item Value Threshold Converged? Maximum Force 0.018702 0.000450 NO RMS Force 0.005692 0.000300 NO Maximum Displacement 0.166391 0.001800 NO RMS Displacement 0.065170 0.001200 NO Predicted change in Energy=-1.880080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558188 -0.502241 -0.045332 2 1 0 1.198120 -1.508886 -0.238879 3 1 0 2.634707 -0.397409 0.054523 4 6 0 0.736026 0.551087 0.050539 5 1 0 1.184964 1.531755 0.205028 6 6 0 -0.736025 0.551087 -0.050556 7 1 0 -1.184963 1.531754 -0.205044 8 6 0 -1.558187 -0.502240 0.045321 9 1 0 -1.198121 -1.508884 0.238876 10 1 0 -2.634706 -0.397407 -0.054528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086482 0.000000 3 H 1.086210 1.839903 0.000000 4 C 1.339642 2.130911 2.122416 0.000000 5 H 2.083054 3.072901 2.417866 1.089551 0.000000 6 C 2.524468 2.831937 3.503215 1.475518 2.171919 7 H 3.418702 3.863383 4.287065 2.171919 2.405144 8 C 3.117694 2.948107 4.194214 2.524468 3.418702 9 H 2.948108 2.443403 3.994988 2.831938 3.863382 10 H 4.194215 3.994988 5.270541 3.503215 4.287064 6 7 8 9 10 6 C 0.000000 7 H 1.089551 0.000000 8 C 1.339642 2.083054 0.000000 9 H 2.130911 3.072901 1.086482 0.000000 10 H 2.122416 2.417866 1.086210 1.839904 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 -1.558343 -0.496810 0.039647 2 1 0 -1.198983 -1.503454 0.234507 3 1 0 -2.634490 -0.391978 -0.064131 4 6 0 -0.735836 0.556518 -0.053229 5 1 0 -1.184209 1.537185 -0.209356 6 6 0 0.735836 0.556517 0.053230 7 1 0 1.184209 1.537185 0.209351 8 6 0 1.558342 -0.496810 -0.039646 9 1 0 1.198983 -1.503454 -0.234510 10 1 0 2.634490 -0.391977 0.064125 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7008021 5.5350978 4.4343894 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2786568125 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.09D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Butadiene\DW_CISBUT_631GD_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000870 0.000000 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986138135 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0104 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 -0.000408202 -0.001323897 -0.000703454 2 1 -0.001166360 -0.000472944 -0.000028579 3 1 -0.000252127 0.001200219 0.000204939 4 6 -0.001898351 0.000155716 0.000204265 5 1 -0.000288080 0.000440820 0.000491476 6 6 0.001898376 0.000155878 -0.000203994 7 1 0.000288037 0.000440797 -0.000491769 8 6 0.000408214 -0.001323725 0.000703994 9 1 0.001166356 -0.000472986 0.000028250 10 1 0.000252137 0.001200122 -0.000205129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898376 RMS 0.000805562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003992655 RMS 0.001162088 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= -1.57D-03 DEPred=-1.88D-03 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4276D-01 Trust test= 8.35D-01 RLast= 1.48D-01 DXMaxT set to 4.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01409 0.02208 0.02212 0.02947 0.02950 Eigenvalues --- 0.02950 0.02977 0.15272 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16305 0.22000 0.24037 Eigenvalues --- 0.32773 0.33125 0.33686 0.33934 0.33942 Eigenvalues --- 0.34154 0.42032 0.58358 0.58576 RFO step: Lambda=-1.09621169D-04 EMin= 1.40872223D-02 Quartic linear search produced a step of -0.11855. Iteration 1 RMS(Cart)= 0.01599957 RMS(Int)= 0.00007546 Iteration 2 RMS(Cart)= 0.00009214 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05315 0.00083 0.00252 -0.00093 0.00159 2.05475 R2 2.05264 -0.00012 0.00257 -0.00344 -0.00087 2.05177 R3 2.53156 -0.00061 -0.00106 0.00037 -0.00069 2.53087 R4 2.05895 0.00035 0.00348 -0.00333 0.00015 2.05911 R5 2.78832 -0.00399 -0.00574 -0.00217 -0.00791 2.78041 R6 2.05895 0.00035 0.00348 -0.00333 0.00015 2.05911 R7 2.53156 -0.00061 -0.00106 0.00037 -0.00069 2.53087 R8 2.05315 0.00083 0.00252 -0.00093 0.00159 2.05475 R9 2.05264 -0.00012 0.00257 -0.00344 -0.00087 2.05177 A1 2.02000 0.00149 -0.00152 0.01003 0.00851 2.02851 A2 2.13869 -0.00043 0.00102 -0.00361 -0.00259 2.13610 A3 2.12443 -0.00105 0.00050 -0.00639 -0.00588 2.11854 A4 2.05440 0.00168 0.00474 0.00168 0.00642 2.06082 A5 2.22354 -0.00245 -0.00408 -0.00483 -0.00891 2.21464 A6 2.00511 0.00077 -0.00064 0.00316 0.00252 2.00763 A7 2.00511 0.00077 -0.00064 0.00316 0.00252 2.00763 A8 2.22355 -0.00245 -0.00408 -0.00483 -0.00891 2.21464 A9 2.05440 0.00168 0.00473 0.00168 0.00642 2.06082 A10 2.13869 -0.00043 0.00102 -0.00361 -0.00259 2.13610 A11 2.12443 -0.00105 0.00050 -0.00638 -0.00588 2.11854 A12 2.02000 0.00149 -0.00152 0.01003 0.00851 2.02851 D1 -3.09794 -0.00014 -0.00412 -0.00029 -0.00441 -3.10235 D2 0.02505 -0.00009 -0.00289 0.00072 -0.00218 0.02287 D3 0.03010 0.00000 -0.00302 0.00286 -0.00016 0.02994 D4 -3.13009 0.00005 -0.00179 0.00386 0.00207 -3.12802 D5 -2.87316 0.00030 -0.00374 0.02202 0.01827 -2.85489 D6 0.28659 0.00025 -0.00498 0.02104 0.01606 0.30265 D7 0.25028 0.00036 -0.00252 0.02299 0.02048 0.27076 D8 -2.87315 0.00030 -0.00375 0.02201 0.01826 -2.85489 D9 0.02506 -0.00009 -0.00289 0.00071 -0.00218 0.02287 D10 -3.13010 0.00005 -0.00178 0.00386 0.00207 -3.12802 D11 -3.09793 -0.00015 -0.00413 -0.00029 -0.00442 -3.10235 D12 0.03010 0.00000 -0.00302 0.00286 -0.00016 0.02994 Item Value Threshold Converged? Maximum Force 0.003993 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.041131 0.001800 NO RMS Displacement 0.016000 0.001200 NO Predicted change in Energy=-8.478460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547252 -0.504154 -0.049473 2 1 0 1.176355 -1.506216 -0.250926 3 1 0 2.623045 -0.403115 0.056901 4 6 0 0.733732 0.554756 0.053309 5 1 0 1.183851 1.533035 0.219621 6 6 0 -0.733731 0.554756 -0.053322 7 1 0 -1.183850 1.533034 -0.219639 8 6 0 -1.547252 -0.504153 0.049465 9 1 0 -1.176355 -1.506215 0.250922 10 1 0 -2.623044 -0.403113 -0.056910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087326 0.000000 3 H 1.085750 1.845129 0.000000 4 C 1.339279 2.129808 2.118261 0.000000 5 H 2.086770 3.075470 2.417939 1.089631 0.000000 6 C 2.514794 2.816928 3.492507 1.471332 2.169942 7 H 3.411453 3.848193 4.279906 2.169942 2.408103 8 C 3.096086 2.917602 4.171527 2.514794 3.411453 9 H 2.917602 2.405638 3.961049 2.816928 3.848193 10 H 4.171527 3.961049 5.247323 3.492507 4.279906 6 7 8 9 10 6 C 0.000000 7 H 1.089631 0.000000 8 C 1.339279 2.086770 0.000000 9 H 2.129808 3.075470 1.087326 0.000000 10 H 2.118261 2.417939 1.085750 1.845129 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 -1.547441 -0.499308 0.043167 2 1 0 -1.177367 -1.501370 0.246131 3 1 0 -2.622791 -0.398269 -0.067588 4 6 0 -0.733508 0.559601 -0.056304 5 1 0 -1.182946 1.537880 -0.224449 6 6 0 0.733508 0.559601 0.056303 7 1 0 1.182946 1.537879 0.224450 8 6 0 1.547441 -0.499308 -0.043167 9 1 0 1.177367 -1.501370 -0.246131 10 1 0 2.622791 -0.398269 0.067589 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5306300 5.6018357 4.4730151 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4835708135 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.07D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Butadiene\DW_CISBUT_631GD_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000221 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986251094 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0103 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 0.000146021 -0.000804816 -0.000402876 2 1 -0.000358081 0.000131872 -0.000140264 3 1 0.000143588 0.000341210 0.000126953 4 6 -0.000624561 0.000141075 0.000305140 5 1 0.000122961 0.000190659 0.000276296 6 6 0.000624572 0.000141083 -0.000305199 7 1 -0.000122958 0.000190661 -0.000276238 8 6 -0.000146027 -0.000804806 0.000402780 9 1 0.000358072 0.000131873 0.000140324 10 1 -0.000143587 0.000341190 -0.000126916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804816 RMS 0.000344544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615839 RMS 0.000307768 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= -1.13D-04 DEPred=-8.48D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 7.4462D-01 1.3258D-01 Trust test= 1.33D+00 RLast= 4.42D-02 DXMaxT set to 4.43D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00940 0.02210 0.02229 0.02944 0.02950 Eigenvalues --- 0.02950 0.03030 0.14154 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16622 0.22000 0.22559 Eigenvalues --- 0.32770 0.33125 0.33718 0.33934 0.33942 Eigenvalues --- 0.34335 0.42006 0.58358 0.59672 RFO step: Lambda=-6.54337686D-05 EMin= 9.39596045D-03 Quartic linear search produced a step of 0.49953. Iteration 1 RMS(Cart)= 0.02674246 RMS(Int)= 0.00033300 Iteration 2 RMS(Cart)= 0.00046938 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05475 0.00003 0.00080 -0.00071 0.00008 2.05483 R2 2.05177 0.00019 -0.00043 0.00035 -0.00009 2.05168 R3 2.53087 0.00025 -0.00034 0.00103 0.00069 2.53156 R4 2.05911 0.00026 0.00008 0.00037 0.00045 2.05955 R5 2.78041 -0.00056 -0.00395 0.00023 -0.00372 2.77670 R6 2.05911 0.00026 0.00008 0.00037 0.00045 2.05955 R7 2.53087 0.00025 -0.00034 0.00103 0.00069 2.53156 R8 2.05475 0.00003 0.00080 -0.00071 0.00008 2.05483 R9 2.05177 0.00019 -0.00043 0.00035 -0.00009 2.05168 A1 2.02851 0.00050 0.00425 0.00397 0.00822 2.03673 A2 2.13610 -0.00030 -0.00129 -0.00277 -0.00406 2.13204 A3 2.11854 -0.00020 -0.00294 -0.00124 -0.00418 2.11436 A4 2.06082 0.00027 0.00321 -0.00020 0.00301 2.06382 A5 2.21464 -0.00062 -0.00445 -0.00216 -0.00662 2.20802 A6 2.00763 0.00034 0.00126 0.00231 0.00356 2.01119 A7 2.00763 0.00034 0.00126 0.00231 0.00356 2.01119 A8 2.21464 -0.00062 -0.00445 -0.00216 -0.00662 2.20802 A9 2.06082 0.00027 0.00321 -0.00020 0.00301 2.06382 A10 2.13610 -0.00030 -0.00129 -0.00277 -0.00406 2.13204 A11 2.11854 -0.00020 -0.00294 -0.00124 -0.00418 2.11436 A12 2.02851 0.00050 0.00425 0.00397 0.00822 2.03673 D1 -3.10235 0.00014 -0.00220 0.00904 0.00684 -3.09551 D2 0.02287 0.00008 -0.00109 0.00466 0.00358 0.02645 D3 0.02994 0.00008 -0.00008 0.00482 0.00474 0.03468 D4 -3.12802 0.00002 0.00103 0.00044 0.00147 -3.12655 D5 -2.85489 0.00036 0.00913 0.03561 0.04474 -2.81015 D6 0.30265 0.00041 0.00802 0.03989 0.04791 0.35056 D7 0.27076 0.00030 0.01023 0.03133 0.04156 0.31232 D8 -2.85489 0.00036 0.00912 0.03561 0.04474 -2.81015 D9 0.02287 0.00008 -0.00109 0.00467 0.00358 0.02645 D10 -3.12802 0.00002 0.00104 0.00044 0.00147 -3.12655 D11 -3.10235 0.00014 -0.00221 0.00905 0.00684 -3.09551 D12 0.02994 0.00008 -0.00008 0.00482 0.00474 0.03468 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.076728 0.001800 NO RMS Displacement 0.026728 0.001200 NO Predicted change in Energy=-4.860501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542086 -0.504926 -0.058475 2 1 0 1.165019 -1.497841 -0.291529 3 1 0 2.616487 -0.407440 0.063640 4 6 0 0.732087 0.555315 0.061691 5 1 0 1.182173 1.529197 0.253493 6 6 0 -0.732087 0.555315 -0.061703 7 1 0 -1.182172 1.529197 -0.253511 8 6 0 -1.542086 -0.504924 0.058467 9 1 0 -1.165019 -1.497839 0.291525 10 1 0 -2.616487 -0.407439 -0.063649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087371 0.000000 3 H 1.085704 1.849832 0.000000 4 C 1.339645 2.127826 2.116096 0.000000 5 H 2.089143 3.075761 2.417409 1.089868 0.000000 6 C 2.509179 2.804867 3.486482 1.469364 2.170757 7 H 3.405477 3.830628 4.275624 2.170757 2.418095 8 C 3.086388 2.904617 4.159719 2.509179 3.405477 9 H 2.904617 2.401881 3.942169 2.804867 3.830628 10 H 4.159719 3.942169 5.234522 3.486482 4.275624 6 7 8 9 10 6 C 0.000000 7 H 1.089868 0.000000 8 C 1.339645 2.089143 0.000000 9 H 2.127826 3.075761 1.087371 0.000000 10 H 2.116097 2.417409 1.085704 1.849832 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 -1.542376 -0.500009 0.050245 2 1 0 -1.166558 -1.492924 0.285308 3 1 0 -2.616110 -0.402523 -0.077600 4 6 0 -0.731747 0.560231 -0.065601 5 1 0 -1.180804 1.534113 -0.259804 6 6 0 0.731747 0.560231 0.065601 7 1 0 1.180804 1.534113 0.259804 8 6 0 1.542376 -0.500009 -0.050245 9 1 0 1.166558 -1.492924 -0.285308 10 1 0 2.616110 -0.402524 0.077600 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4497920 5.6297219 4.4970019 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5776439782 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.12D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Butadiene\DW_CISBUT_631GD_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986326964 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0103 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 -0.000028187 0.000397963 -0.000288129 2 1 0.000204358 0.000110954 -0.000075485 3 1 0.000219376 -0.000344545 0.000042262 4 6 0.000291401 -0.000198276 0.000116580 5 1 0.000146081 0.000033916 0.000301106 6 6 -0.000291395 -0.000198276 -0.000116613 7 1 -0.000146076 0.000033913 -0.000301068 8 6 0.000028166 0.000397911 0.000288055 9 1 -0.000204355 0.000110963 0.000075530 10 1 -0.000219370 -0.000344523 -0.000042239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397963 RMS 0.000219317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837786 RMS 0.000265005 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.59D-05 DEPred=-4.86D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 7.4462D-01 2.7728D-01 Trust test= 1.56D+00 RLast= 9.24D-02 DXMaxT set to 4.43D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00260 0.02210 0.02228 0.02926 0.02950 Eigenvalues --- 0.02950 0.02998 0.15626 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.18335 0.22000 0.26315 Eigenvalues --- 0.33125 0.33281 0.33840 0.33934 0.33942 Eigenvalues --- 0.34820 0.50712 0.58358 0.58924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.18801130D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.44281 -1.44281 Iteration 1 RMS(Cart)= 0.07308308 RMS(Int)= 0.00247027 Iteration 2 RMS(Cart)= 0.00344624 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05483 -0.00016 0.00012 -0.00083 -0.00071 2.05413 R2 2.05168 0.00019 -0.00012 -0.00093 -0.00105 2.05063 R3 2.53156 0.00014 0.00100 0.00022 0.00122 2.53278 R4 2.05955 0.00014 0.00065 -0.00086 -0.00022 2.05933 R5 2.77670 0.00084 -0.00537 0.00131 -0.00406 2.77264 R6 2.05955 0.00014 0.00065 -0.00086 -0.00022 2.05933 R7 2.53156 0.00014 0.00100 0.00022 0.00122 2.53278 R8 2.05483 -0.00016 0.00012 -0.00083 -0.00071 2.05413 R9 2.05168 0.00019 -0.00012 -0.00093 -0.00105 2.05063 A1 2.03673 -0.00034 0.01186 0.00185 0.01372 2.05045 A2 2.13204 -0.00004 -0.00586 -0.00239 -0.00824 2.12380 A3 2.11436 0.00038 -0.00603 0.00055 -0.00548 2.10888 A4 2.06382 -0.00024 0.00434 -0.00009 0.00424 2.06807 A5 2.20802 0.00023 -0.00954 -0.00219 -0.01174 2.19628 A6 2.01119 0.00001 0.00514 0.00227 0.00740 2.01859 A7 2.01119 0.00001 0.00514 0.00227 0.00740 2.01859 A8 2.20802 0.00023 -0.00955 -0.00219 -0.01174 2.19628 A9 2.06382 -0.00024 0.00434 -0.00009 0.00424 2.06807 A10 2.13204 -0.00004 -0.00586 -0.00239 -0.00824 2.12380 A11 2.11436 0.00038 -0.00603 0.00055 -0.00548 2.10888 A12 2.03673 -0.00034 0.01186 0.00185 0.01372 2.05045 D1 -3.09551 0.00012 0.00987 0.00467 0.01453 -3.08098 D2 0.02645 0.00008 0.00516 0.00395 0.00911 0.03556 D3 0.03468 0.00009 0.00683 0.00686 0.01369 0.04837 D4 -3.12655 0.00006 0.00213 0.00614 0.00827 -3.11828 D5 -2.81015 0.00038 0.06454 0.06399 0.12853 -2.68162 D6 0.35056 0.00042 0.06913 0.06471 0.13384 0.48440 D7 0.31232 0.00035 0.05996 0.06326 0.12322 0.43554 D8 -2.81015 0.00038 0.06455 0.06398 0.12853 -2.68162 D9 0.02645 0.00008 0.00516 0.00395 0.00911 0.03556 D10 -3.12655 0.00006 0.00213 0.00615 0.00827 -3.11828 D11 -3.09551 0.00012 0.00987 0.00466 0.01453 -3.08098 D12 0.03468 0.00009 0.00683 0.00686 0.01369 0.04837 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.212897 0.001800 NO RMS Displacement 0.073042 0.001200 NO Predicted change in Energy=-9.102205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538136 -0.502839 -0.085936 2 1 0 1.156795 -1.469719 -0.404189 3 1 0 2.606914 -0.416236 0.080672 4 6 0 0.728833 0.551996 0.083567 5 1 0 1.173424 1.511103 0.348164 6 6 0 -0.728833 0.551996 -0.083578 7 1 0 -1.173422 1.511102 -0.348183 8 6 0 -1.538136 -0.502837 0.085929 9 1 0 -1.156795 -1.469716 0.404184 10 1 0 -2.606913 -0.416236 -0.080681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086997 0.000000 3 H 1.085147 1.856814 0.000000 4 C 1.340290 2.123296 2.112976 0.000000 5 H 2.092229 3.074347 2.416833 1.089752 0.000000 6 C 2.500365 2.783112 3.477305 1.467217 2.173676 7 H 3.387813 3.783959 4.264913 2.173676 2.447975 8 C 3.081068 2.904777 4.145957 2.500365 3.387813 9 H 2.904776 2.450749 3.921733 2.783111 3.783959 10 H 4.145957 3.921732 5.216323 3.477305 4.264914 6 7 8 9 10 6 C 0.000000 7 H 1.089752 0.000000 8 C 1.340290 2.092229 0.000000 9 H 2.123296 3.074348 1.086997 0.000000 10 H 2.112976 2.416834 1.085147 1.856814 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 -1.538947 -0.497511 0.069904 2 1 0 -1.160944 -1.464390 0.392114 3 1 0 -2.605932 -0.410908 -0.107829 4 6 0 -0.727923 0.557323 -0.091161 5 1 0 -1.169732 1.516430 -0.360378 6 6 0 0.727923 0.557323 0.091161 7 1 0 1.169732 1.516430 0.360380 8 6 0 1.538947 -0.497511 -0.069904 9 1 0 1.160943 -1.464391 -0.392112 10 1 0 2.605931 -0.410910 0.107832 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4210501 5.6383737 4.5363525 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6891193322 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.33D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Butadiene\DW_CISBUT_631GD_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986428404 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0103 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 -0.001157302 0.002320485 0.000332622 2 1 0.000872303 -0.000270064 0.000067741 3 1 0.000740269 -0.001240591 -0.000307426 4 6 0.001308951 -0.001104917 -0.000255659 5 1 0.000230215 0.000295155 0.000353463 6 6 -0.001308929 -0.001104999 0.000255539 7 1 -0.000230198 0.000295172 -0.000353314 8 6 0.001157243 0.002320244 -0.000332918 9 1 -0.000872301 -0.000270003 -0.000067556 10 1 -0.000740250 -0.001240483 0.000307510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320485 RMS 0.000935184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001873 RMS 0.000680664 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.01D-04 DEPred=-9.10D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 7.4462D-01 7.8376D-01 Trust test= 1.11D+00 RLast= 2.61D-01 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00240 0.02209 0.02233 0.02950 0.02950 Eigenvalues --- 0.02971 0.03021 0.15803 0.15998 0.16000 Eigenvalues --- 0.16000 0.16107 0.20569 0.22001 0.25621 Eigenvalues --- 0.33125 0.33489 0.33934 0.33942 0.34093 Eigenvalues --- 0.37171 0.50385 0.58358 0.59552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.33994006D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38586 -1.71506 1.32920 Iteration 1 RMS(Cart)= 0.00416642 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05413 -0.00008 -0.00038 0.00036 -0.00003 2.05410 R2 2.05063 0.00058 -0.00029 0.00126 0.00097 2.05160 R3 2.53278 -0.00037 -0.00045 -0.00050 -0.00095 2.53184 R4 2.05933 0.00044 -0.00068 0.00136 0.00068 2.06001 R5 2.77264 0.00200 0.00338 0.00036 0.00373 2.77637 R6 2.05933 0.00044 -0.00068 0.00136 0.00068 2.06001 R7 2.53278 -0.00037 -0.00045 -0.00050 -0.00095 2.53184 R8 2.05413 -0.00008 -0.00038 0.00036 -0.00003 2.05410 R9 2.05063 0.00058 -0.00029 0.00126 0.00097 2.05160 A1 2.05045 -0.00155 -0.00564 -0.00191 -0.00754 2.04290 A2 2.12380 0.00032 0.00222 -0.00056 0.00166 2.12545 A3 2.10888 0.00123 0.00344 0.00244 0.00588 2.11476 A4 2.06807 -0.00046 -0.00236 0.00140 -0.00096 2.06711 A5 2.19628 0.00075 0.00426 -0.00261 0.00166 2.19794 A6 2.01859 -0.00029 -0.00188 0.00119 -0.00068 2.01791 A7 2.01859 -0.00029 -0.00188 0.00119 -0.00068 2.01791 A8 2.19628 0.00075 0.00426 -0.00261 0.00166 2.19794 A9 2.06807 -0.00046 -0.00236 0.00140 -0.00096 2.06711 A10 2.12380 0.00032 0.00222 -0.00056 0.00166 2.12545 A11 2.10888 0.00123 0.00344 0.00244 0.00588 2.11476 A12 2.05045 -0.00155 -0.00564 -0.00191 -0.00754 2.04290 D1 -3.08098 -0.00002 -0.00348 -0.00033 -0.00381 -3.08478 D2 0.03556 -0.00002 -0.00124 -0.00112 -0.00236 0.03320 D3 0.04837 -0.00007 -0.00101 -0.00349 -0.00450 0.04387 D4 -3.11828 -0.00006 0.00123 -0.00428 -0.00305 -3.12133 D5 -2.68162 0.00019 -0.00987 0.01224 0.00237 -2.67925 D6 0.48440 0.00019 -0.01204 0.01301 0.00097 0.48537 D7 0.43554 0.00019 -0.00769 0.01148 0.00378 0.43932 D8 -2.68162 0.00019 -0.00987 0.01225 0.00238 -2.67924 D9 0.03556 -0.00001 -0.00124 -0.00111 -0.00235 0.03320 D10 -3.11828 -0.00006 0.00123 -0.00429 -0.00306 -3.12134 D11 -3.08098 -0.00002 -0.00348 -0.00032 -0.00380 -3.08478 D12 0.04837 -0.00007 -0.00101 -0.00349 -0.00450 0.04387 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.010724 0.001800 NO RMS Displacement 0.004164 0.001200 NO Predicted change in Energy=-1.234990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540647 -0.501082 -0.085471 2 1 0 1.162470 -1.469723 -0.402088 3 1 0 2.610778 -0.418151 0.077615 4 6 0 0.729800 0.551965 0.083811 5 1 0 1.173609 1.511297 0.350374 6 6 0 -0.729799 0.551965 -0.083825 7 1 0 -1.173608 1.511296 -0.350392 8 6 0 -1.540646 -0.501080 0.085462 9 1 0 -1.162470 -1.469720 0.402084 10 1 0 -2.610778 -0.418150 -0.077622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086982 0.000000 3 H 1.085659 1.852975 0.000000 4 C 1.339790 2.123799 2.116422 0.000000 5 H 2.091493 3.074541 2.421285 1.090110 0.000000 6 C 2.502765 2.787327 3.482333 1.469194 2.175272 7 H 3.389251 3.787665 4.269371 2.175272 2.449591 8 C 3.086031 2.912527 4.152260 2.502765 3.389251 9 H 2.912526 2.460089 3.930455 2.787327 3.787664 10 H 4.152261 3.930456 5.223863 3.482333 4.269371 6 7 8 9 10 6 C 0.000000 7 H 1.090110 0.000000 8 C 1.339790 2.091493 0.000000 9 H 2.123799 3.074541 1.086982 0.000000 10 H 2.116422 2.421286 1.085659 1.852975 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 -1.541452 -0.496329 0.069449 2 1 0 -1.166586 -1.464970 0.389982 3 1 0 -2.609830 -0.413399 -0.104751 4 6 0 -0.728889 0.556716 -0.091399 5 1 0 -1.169903 1.516048 -0.362563 6 6 0 0.728889 0.556716 0.091399 7 1 0 1.169903 1.516048 0.362561 8 6 0 1.541452 -0.496330 -0.069449 9 1 0 1.166586 -1.464970 -0.389982 10 1 0 2.609830 -0.413399 0.104749 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4585477 5.6204895 4.5262883 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6295433719 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.33D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Butadiene\DW_CISBUT_631GD_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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. SCF Done: E(RB3LYP) = -155.986467978 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0103 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 -0.000616922 0.001171140 0.000088098 2 1 0.000417008 -0.000209320 -0.000057516 3 1 0.000328488 -0.000575614 -0.000069780 4 6 0.000499494 -0.000561656 -0.000108392 5 1 0.000033698 0.000175434 0.000151437 6 6 -0.000499457 -0.000561552 0.000108472 7 1 -0.000033712 0.000175410 -0.000151508 8 6 0.000616865 0.001171075 -0.000087992 9 1 -0.000416992 -0.000209324 0.000057460 10 1 -0.000328471 -0.000575591 0.000069720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171140 RMS 0.000451396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733395 RMS 0.000299240 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.96D-05 DEPred=-1.23D-05 R= 3.20D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.2523D+00 5.5395D-02 Trust test= 3.20D+00 RLast= 1.85D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.02209 0.02235 0.02950 0.02950 Eigenvalues --- 0.02977 0.03031 0.11479 0.15917 0.15998 Eigenvalues --- 0.16000 0.16000 0.16511 0.22001 0.22468 Eigenvalues --- 0.33125 0.33451 0.33934 0.33942 0.34060 Eigenvalues --- 0.35314 0.40042 0.58358 0.58590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.96608996D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08937 -0.54338 -0.89836 0.35237 Iteration 1 RMS(Cart)= 0.03326488 RMS(Int)= 0.00049988 Iteration 2 RMS(Cart)= 0.00071465 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05410 0.00006 -0.00045 0.00090 0.00045 2.05455 R2 2.05160 0.00027 0.00051 0.00045 0.00096 2.05256 R3 2.53184 -0.00022 -0.00061 -0.00058 -0.00118 2.53065 R4 2.06001 0.00020 0.00046 0.00048 0.00094 2.06095 R5 2.77637 0.00066 0.00316 -0.00140 0.00176 2.77813 R6 2.06001 0.00020 0.00046 0.00048 0.00094 2.06095 R7 2.53184 -0.00022 -0.00061 -0.00058 -0.00118 2.53065 R8 2.05410 0.00006 -0.00045 0.00090 0.00045 2.05455 R9 2.05160 0.00027 0.00051 0.00045 0.00096 2.05256 A1 2.04290 -0.00073 -0.00362 -0.00170 -0.00532 2.03759 A2 2.12545 0.00022 -0.00127 0.00124 -0.00002 2.12543 A3 2.11476 0.00052 0.00489 0.00045 0.00533 2.12009 A4 2.06711 -0.00013 0.00022 0.00168 0.00190 2.06901 A5 2.19794 0.00035 -0.00227 -0.00060 -0.00287 2.19507 A6 2.01791 -0.00022 0.00205 -0.00110 0.00094 2.01885 A7 2.01791 -0.00022 0.00205 -0.00110 0.00094 2.01885 A8 2.19794 0.00035 -0.00227 -0.00060 -0.00287 2.19507 A9 2.06711 -0.00013 0.00022 0.00168 0.00190 2.06901 A10 2.12545 0.00022 -0.00127 0.00124 -0.00002 2.12543 A11 2.11476 0.00052 0.00488 0.00045 0.00533 2.12009 A12 2.04290 -0.00073 -0.00362 -0.00170 -0.00532 2.03759 D1 -3.08478 0.00006 0.00138 0.00271 0.00409 -3.08070 D2 0.03320 0.00004 0.00115 0.00141 0.00256 0.03576 D3 0.04387 0.00004 0.00090 0.00225 0.00316 0.04702 D4 -3.12133 0.00002 0.00067 0.00096 0.00163 -3.11971 D5 -2.67925 0.00015 0.05700 0.00352 0.06052 -2.61872 D6 0.48537 0.00017 0.05725 0.00475 0.06200 0.54737 D7 0.43932 0.00014 0.05676 0.00229 0.05904 0.49837 D8 -2.67924 0.00015 0.05700 0.00351 0.06052 -2.61872 D9 0.03320 0.00004 0.00115 0.00141 0.00255 0.03576 D10 -3.12134 0.00002 0.00067 0.00097 0.00163 -3.11970 D11 -3.08478 0.00006 0.00138 0.00270 0.00408 -3.08070 D12 0.04387 0.00004 0.00090 0.00226 0.00316 0.04703 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.093014 0.001800 NO RMS Displacement 0.033279 0.001200 NO Predicted change in Energy=-2.807471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542882 -0.497033 -0.097557 2 1 0 1.170215 -1.455171 -0.451309 3 1 0 2.611666 -0.424306 0.081798 4 6 0 0.729051 0.549109 0.093814 5 1 0 1.166714 1.501706 0.394542 6 6 0 -0.729050 0.549109 -0.093826 7 1 0 -1.166712 1.501705 -0.394560 8 6 0 -1.542882 -0.497031 0.097549 9 1 0 -1.170215 -1.455169 0.451305 10 1 0 -2.611666 -0.424305 -0.081808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087222 0.000000 3 H 1.086166 1.850586 0.000000 4 C 1.339163 2.123423 2.119416 0.000000 5 H 2.092516 3.075483 2.428007 1.090609 0.000000 6 C 2.501220 2.784266 3.484073 1.470124 2.177123 7 H 3.380098 3.769292 4.267619 2.177123 2.463241 8 C 3.091927 2.929193 4.155215 2.501220 3.380098 9 H 2.929193 2.508450 3.937237 2.784266 3.769292 10 H 4.155214 3.937237 5.225893 3.484073 4.267620 6 7 8 9 10 6 C 0.000000 7 H 1.090609 0.000000 8 C 1.339163 2.092516 0.000000 9 H 2.123423 3.075483 1.087222 0.000000 10 H 2.119416 2.428007 1.086166 1.850586 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 -1.544025 -0.492678 0.077392 2 1 0 -1.176010 -1.450816 0.435984 3 1 0 -2.610375 -0.419952 -0.115908 4 6 0 -0.727763 0.553463 -0.103334 5 1 0 -1.161460 1.506059 -0.409756 6 6 0 0.727763 0.553463 0.103334 7 1 0 1.161460 1.506059 0.409757 8 6 0 1.544025 -0.492678 -0.077393 9 1 0 1.176010 -1.450816 -0.435983 10 1 0 2.610374 -0.419952 0.115909 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5208956 5.5955648 4.5321430 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6061268095 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.45D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Butadiene\DW_CISBUT_631GD_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000324 0.000000 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986487304 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0103 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 -0.000084940 0.000033074 0.000021912 2 1 0.000019020 -0.000019529 0.000065759 3 1 0.000019926 -0.000003770 -0.000016064 4 6 0.000049432 -0.000022645 -0.000064866 5 1 -0.000008657 0.000012899 0.000007298 6 6 -0.000049440 -0.000022719 0.000064819 7 1 0.000008670 0.000012913 -0.000007236 8 6 0.000084944 0.000033043 -0.000022052 9 1 -0.000019026 -0.000019509 -0.000065684 10 1 -0.000019929 -0.000003756 0.000016115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084944 RMS 0.000038280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085356 RMS 0.000034564 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.93D-05 DEPred=-2.81D-05 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.2523D+00 3.6590D-01 Trust test= 6.88D-01 RLast= 1.22D-01 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00306 0.02210 0.02237 0.02950 0.02950 Eigenvalues --- 0.02968 0.03042 0.10230 0.15945 0.15998 Eigenvalues --- 0.16000 0.16000 0.16377 0.22001 0.22519 Eigenvalues --- 0.33125 0.33468 0.33934 0.33942 0.33997 Eigenvalues --- 0.35304 0.38971 0.58358 0.58382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.01751792D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80993 0.21049 -0.13610 0.11314 0.00254 Iteration 1 RMS(Cart)= 0.01481957 RMS(Int)= 0.00010043 Iteration 2 RMS(Cart)= 0.00014426 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05455 -0.00001 0.00000 -0.00001 -0.00001 2.05454 R2 2.05256 0.00002 -0.00004 0.00005 0.00001 2.05256 R3 2.53065 -0.00004 0.00006 -0.00002 0.00004 2.53069 R4 2.06095 0.00001 -0.00014 0.00003 -0.00011 2.06084 R5 2.77813 -0.00001 0.00022 -0.00009 0.00013 2.77826 R6 2.06095 0.00001 -0.00014 0.00003 -0.00011 2.06084 R7 2.53065 -0.00004 0.00006 -0.00002 0.00004 2.53069 R8 2.05455 -0.00001 0.00000 -0.00001 -0.00001 2.05454 R9 2.05256 0.00002 -0.00004 0.00005 0.00001 2.05256 A1 2.03759 -0.00003 -0.00075 -0.00004 -0.00079 2.03680 A2 2.12543 0.00003 0.00100 0.00012 0.00112 2.12655 A3 2.12009 0.00000 -0.00025 -0.00008 -0.00033 2.11977 A4 2.06901 0.00001 -0.00088 0.00011 -0.00077 2.06825 A5 2.19507 0.00000 0.00196 0.00000 0.00195 2.19702 A6 2.01885 -0.00001 -0.00106 -0.00010 -0.00116 2.01770 A7 2.01885 -0.00001 -0.00106 -0.00010 -0.00116 2.01770 A8 2.19507 0.00000 0.00196 0.00000 0.00195 2.19702 A9 2.06901 0.00001 -0.00088 0.00011 -0.00077 2.06825 A10 2.12543 0.00003 0.00100 0.00012 0.00112 2.12655 A11 2.12009 0.00000 -0.00025 -0.00008 -0.00033 2.11977 A12 2.03759 -0.00003 -0.00075 -0.00004 -0.00079 2.03680 D1 -3.08070 -0.00007 -0.00255 -0.00089 -0.00344 -3.08414 D2 0.03576 -0.00004 -0.00160 -0.00038 -0.00198 0.03378 D3 0.04702 -0.00003 -0.00229 0.00003 -0.00226 0.04476 D4 -3.11971 -0.00001 -0.00133 0.00053 -0.00080 -3.12050 D5 -2.61872 -0.00006 -0.02644 0.00033 -0.02611 -2.64484 D6 0.54737 -0.00009 -0.02737 -0.00017 -0.02754 0.51983 D7 0.49837 -0.00004 -0.02550 0.00082 -0.02468 0.47369 D8 -2.61872 -0.00006 -0.02644 0.00033 -0.02611 -2.64484 D9 0.03576 -0.00004 -0.00160 -0.00038 -0.00198 0.03378 D10 -3.11970 -0.00001 -0.00133 0.00053 -0.00080 -3.12050 D11 -3.08070 -0.00007 -0.00255 -0.00089 -0.00344 -3.08414 D12 0.04703 -0.00003 -0.00229 0.00003 -0.00226 0.04476 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.042547 0.001800 NO RMS Displacement 0.014826 0.001200 NO Predicted change in Energy=-2.731103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542588 -0.498170 -0.092345 2 1 0 1.168931 -1.462129 -0.428794 3 1 0 2.612446 -0.422295 0.079151 4 6 0 0.729664 0.550452 0.089201 5 1 0 1.169482 1.506447 0.375441 6 6 0 -0.729663 0.550452 -0.089215 7 1 0 -1.169481 1.506446 -0.375458 8 6 0 -1.542588 -0.498169 0.092336 9 1 0 -1.168931 -1.462127 0.428790 10 1 0 -2.612445 -0.422294 -0.079160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087214 0.000000 3 H 1.086169 1.850135 0.000000 4 C 1.339184 2.124090 2.119246 0.000000 5 H 2.092014 3.075588 2.426927 1.090550 0.000000 6 C 2.502547 2.787554 3.484863 1.470193 2.176370 7 H 3.384370 3.779346 4.269623 2.176370 2.456542 8 C 3.090698 2.924574 4.155747 2.502547 3.384370 9 H 2.924574 2.490191 3.937297 2.787554 3.779346 10 H 4.155747 3.937297 5.227289 3.484863 4.269623 6 7 8 9 10 6 C 0.000000 7 H 1.090550 0.000000 8 C 1.339184 2.092014 0.000000 9 H 2.124090 3.075588 1.087214 0.000000 10 H 2.119246 2.426927 1.086169 1.850135 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 -1.543585 -0.493884 0.073812 2 1 0 -1.173996 -1.457843 0.414726 3 1 0 -2.611307 -0.418009 -0.110517 4 6 0 -0.728540 0.554737 -0.097963 5 1 0 -1.164890 1.510732 -0.389465 6 6 0 0.728540 0.554737 0.097963 7 1 0 1.164890 1.510732 0.389464 8 6 0 1.543585 -0.493884 -0.073812 9 1 0 1.173996 -1.457843 -0.414726 10 1 0 2.611307 -0.418009 0.110517 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5040018 5.6017423 4.5264824 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6001420980 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.40D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Butadiene\DW_CISBUT_631GD_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000109 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986489141 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0103 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 0.000012108 -0.000003734 -0.000001142 2 1 0.000006678 0.000007957 -0.000028906 3 1 -0.000005445 0.000000340 0.000012764 4 6 -0.000022823 -0.000000400 0.000033832 5 1 -0.000007735 -0.000004166 -0.000005651 6 6 0.000022821 -0.000000397 -0.000033822 7 1 0.000007734 -0.000004166 0.000005640 8 6 -0.000012110 -0.000003726 0.000001164 9 1 -0.000006677 0.000007955 0.000028893 10 1 0.000005448 0.000000337 -0.000012772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033832 RMS 0.000014311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042939 RMS 0.000016840 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.84D-06 DEPred=-2.73D-06 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 1.2523D+00 1.5846D-01 Trust test= 6.73D-01 RLast= 5.28D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00340 0.02210 0.02264 0.02950 0.02950 Eigenvalues --- 0.02974 0.03205 0.10399 0.15944 0.15998 Eigenvalues --- 0.16000 0.16000 0.16384 0.22001 0.22558 Eigenvalues --- 0.33125 0.33445 0.33934 0.33942 0.33953 Eigenvalues --- 0.35181 0.38943 0.58280 0.58358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.84238282D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63591 0.36768 -0.03260 0.00331 0.02569 Iteration 1 RMS(Cart)= 0.00365514 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05454 0.00000 0.00003 -0.00003 0.00000 2.05454 R2 2.05256 0.00000 0.00000 0.00000 0.00000 2.05257 R3 2.53069 0.00001 -0.00002 0.00000 -0.00003 2.53066 R4 2.06084 -0.00001 0.00003 -0.00001 0.00002 2.06086 R5 2.77826 -0.00002 -0.00004 -0.00002 -0.00006 2.77820 R6 2.06084 -0.00001 0.00003 -0.00001 0.00002 2.06086 R7 2.53069 0.00001 -0.00002 0.00000 -0.00003 2.53066 R8 2.05454 0.00000 0.00003 -0.00003 0.00000 2.05454 R9 2.05256 0.00000 0.00000 0.00000 0.00000 2.05257 A1 2.03680 0.00000 0.00013 0.00001 0.00014 2.03694 A2 2.12655 0.00000 -0.00025 0.00004 -0.00021 2.12634 A3 2.11977 0.00000 0.00011 -0.00004 0.00006 2.11983 A4 2.06825 -0.00001 0.00021 0.00000 0.00020 2.06845 A5 2.19702 0.00002 -0.00047 0.00004 -0.00043 2.19660 A6 2.01770 -0.00001 0.00025 -0.00004 0.00021 2.01791 A7 2.01770 -0.00001 0.00025 -0.00004 0.00021 2.01791 A8 2.19702 0.00002 -0.00047 0.00004 -0.00043 2.19660 A9 2.06825 -0.00001 0.00021 0.00000 0.00020 2.06845 A10 2.12655 0.00000 -0.00025 0.00004 -0.00021 2.12634 A11 2.11977 0.00000 0.00011 -0.00004 0.00006 2.11983 A12 2.03680 0.00000 0.00013 0.00001 0.00014 2.03694 D1 -3.08414 0.00004 0.00101 -0.00002 0.00098 -3.08316 D2 0.03378 0.00002 0.00056 -0.00006 0.00050 0.03428 D3 0.04476 0.00001 0.00061 -0.00005 0.00056 0.04532 D4 -3.12050 0.00000 0.00017 -0.00009 0.00008 -3.12042 D5 -2.64484 0.00003 0.00635 0.00004 0.00640 -2.63844 D6 0.51983 0.00004 0.00678 0.00008 0.00686 0.52669 D7 0.47369 0.00001 0.00592 0.00001 0.00593 0.47962 D8 -2.64484 0.00003 0.00635 0.00004 0.00640 -2.63844 D9 0.03378 0.00002 0.00056 -0.00006 0.00050 0.03428 D10 -3.12050 0.00000 0.00017 -0.00009 0.00008 -3.12042 D11 -3.08414 0.00004 0.00100 -0.00002 0.00098 -3.08316 D12 0.04476 0.00001 0.00061 -0.00005 0.00056 0.04532 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.010569 0.001800 NO RMS Displacement 0.003655 0.001200 NO Predicted change in Energy=-4.848195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542702 -0.497896 -0.093607 2 1 0 1.169413 -1.460474 -0.434387 3 1 0 2.612304 -0.422692 0.079784 4 6 0 0.729505 0.550075 0.090358 5 1 0 1.168736 1.505292 0.380113 6 6 0 -0.729504 0.550075 -0.090372 7 1 0 -1.168735 1.505291 -0.380130 8 6 0 -1.542702 -0.497895 0.093598 9 1 0 -1.169413 -1.460471 0.434383 10 1 0 -2.612304 -0.422691 -0.079793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087213 0.000000 3 H 1.086171 1.850216 0.000000 4 C 1.339170 2.123955 2.119274 0.000000 5 H 2.092134 3.075578 2.427182 1.090560 0.000000 6 C 2.502234 2.786851 3.484668 1.470160 2.176490 7 H 3.383304 3.776988 4.269062 2.176490 2.457995 8 C 3.091079 2.925901 4.155710 2.502234 3.383304 9 H 2.925901 2.494968 3.937526 2.786851 3.776988 10 H 4.155710 3.937526 5.227044 3.484668 4.269062 6 7 8 9 10 6 C 0.000000 7 H 1.090560 0.000000 8 C 1.339170 2.092134 0.000000 9 H 2.123955 3.075578 1.087213 0.000000 10 H 2.119274 2.427182 1.086171 1.850216 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 -1.543734 -0.493576 0.074676 2 1 0 -1.174652 -1.456153 0.420011 3 1 0 -2.611129 -0.418372 -0.111820 4 6 0 -0.728341 0.554395 -0.099305 5 1 0 -1.163986 1.509611 -0.394426 6 6 0 0.728341 0.554395 0.099305 7 1 0 1.163986 1.509612 0.394426 8 6 0 1.543734 -0.493576 -0.074676 9 1 0 1.174652 -1.456153 -0.420011 10 1 0 2.611129 -0.418372 0.111819 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5093640 5.6000145 4.5277563 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6015119724 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.41D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Butadiene\DW_CISBUT_631GD_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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. SCF Done: E(RB3LYP) = -155.986489667 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0103 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 0.000003492 -0.000000275 -0.000001334 2 1 0.000002149 0.000001096 -0.000003361 3 1 -0.000000857 -0.000000246 0.000008884 4 6 -0.000008001 -0.000000416 0.000004101 5 1 -0.000002320 -0.000000162 0.000002330 6 6 0.000008002 -0.000000409 -0.000004094 7 1 0.000002318 -0.000000163 -0.000002338 8 6 -0.000003494 -0.000000270 0.000001351 9 1 -0.000002147 0.000001093 0.000003351 10 1 0.000000858 -0.000000248 -0.000008891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008891 RMS 0.000003677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008585 RMS 0.000003905 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.25D-07 DEPred=-4.85D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.30D-02 DXMaxT set to 7.45D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00326 0.02210 0.02278 0.02950 0.02950 Eigenvalues --- 0.02978 0.03277 0.10284 0.15939 0.15998 Eigenvalues --- 0.16000 0.16000 0.16338 0.22001 0.22641 Eigenvalues --- 0.33125 0.33447 0.33934 0.33942 0.33997 Eigenvalues --- 0.35214 0.38932 0.58237 0.58358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00226 -0.03903 0.05248 -0.02743 0.01171 Iteration 1 RMS(Cart)= 0.00107515 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05454 0.00000 0.00001 -0.00001 0.00000 2.05454 R2 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R3 2.53066 0.00000 -0.00001 0.00000 -0.00001 2.53066 R4 2.06086 0.00000 0.00001 0.00000 0.00001 2.06087 R5 2.77820 -0.00001 -0.00002 0.00000 -0.00002 2.77818 R6 2.06086 0.00000 0.00001 0.00000 0.00001 2.06087 R7 2.53066 0.00000 -0.00001 0.00000 -0.00001 2.53066 R8 2.05454 0.00000 0.00001 -0.00001 0.00000 2.05454 R9 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 A1 2.03694 0.00000 0.00003 0.00001 0.00004 2.03698 A2 2.12634 0.00000 -0.00006 0.00000 -0.00006 2.12628 A3 2.11983 0.00000 0.00003 -0.00001 0.00002 2.11985 A4 2.06845 0.00000 0.00007 -0.00001 0.00006 2.06851 A5 2.19660 0.00001 -0.00014 0.00002 -0.00012 2.19648 A6 2.01791 0.00000 0.00007 -0.00001 0.00006 2.01797 A7 2.01791 0.00000 0.00007 -0.00001 0.00006 2.01797 A8 2.19660 0.00001 -0.00014 0.00002 -0.00012 2.19648 A9 2.06845 0.00000 0.00007 -0.00001 0.00006 2.06851 A10 2.12634 0.00000 -0.00006 0.00000 -0.00006 2.12628 A11 2.11983 0.00000 0.00003 -0.00001 0.00002 2.11985 A12 2.03694 0.00000 0.00003 0.00001 0.00004 2.03698 D1 -3.08316 0.00001 0.00024 -0.00002 0.00022 -3.08294 D2 0.03428 0.00000 0.00014 -0.00001 0.00014 0.03442 D3 0.04532 0.00000 0.00019 0.00000 0.00019 0.04551 D4 -3.12042 0.00000 0.00009 0.00002 0.00011 -3.12032 D5 -2.63844 0.00001 0.00190 0.00001 0.00191 -2.63653 D6 0.52669 0.00001 0.00199 0.00000 0.00199 0.52868 D7 0.47962 0.00000 0.00180 0.00003 0.00183 0.48145 D8 -2.63844 0.00001 0.00190 0.00001 0.00191 -2.63653 D9 0.03428 0.00000 0.00014 -0.00001 0.00014 0.03442 D10 -3.12042 0.00000 0.00009 0.00002 0.00011 -3.12032 D11 -3.08316 0.00001 0.00024 -0.00002 0.00022 -3.08294 D12 0.04532 0.00000 0.00019 0.00000 0.00019 0.04551 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003090 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-2.735708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542739 -0.497809 -0.094005 2 1 0 1.169554 -1.459989 -0.436022 3 1 0 2.612260 -0.422815 0.079985 4 6 0 0.729459 0.549969 0.090677 5 1 0 1.168516 1.504949 0.381493 6 6 0 -0.729459 0.549969 -0.090690 7 1 0 -1.168514 1.504948 -0.381511 8 6 0 -1.542738 -0.497807 0.093997 9 1 0 -1.169555 -1.459986 0.436018 10 1 0 -2.612260 -0.422814 -0.079994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087213 0.000000 3 H 1.086173 1.850241 0.000000 4 C 1.339167 2.123918 2.119283 0.000000 5 H 2.092172 3.075580 2.427258 1.090565 0.000000 6 C 2.502145 2.786653 3.484612 1.470148 2.176523 7 H 3.382985 3.776293 4.268900 2.176523 2.458431 8 C 3.091199 2.926302 4.155699 2.502145 3.382985 9 H 2.926302 2.496374 3.937589 2.786653 3.776293 10 H 4.155699 3.937589 5.226968 3.484612 4.268900 6 7 8 9 10 6 C 0.000000 7 H 1.090565 0.000000 8 C 1.339167 2.092172 0.000000 9 H 2.123918 3.075580 1.087213 0.000000 10 H 2.119283 2.427258 1.086173 1.850241 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C4H6)] New FWG=C02 [X(C4H6)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249970 1.525252 0.493482 2 1 0 0.166199 1.237073 1.455662 3 1 0 -0.656484 2.529689 0.418489 4 6 0 -0.249970 0.691266 -0.554295 5 1 0 -0.630796 1.055020 -1.509275 6 6 0 0.249970 -0.691266 -0.554295 7 1 0 0.630796 -1.055020 -1.509275 8 6 0 0.249970 -1.525252 0.493482 9 1 0 -0.166199 -1.237073 1.455662 10 1 0 0.656484 -2.529689 0.418489 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5109336 5.5994880 4.5281223 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6018417845 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.42D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Butadiene\DW_CISBUT_631GD_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.549865 0.549865 -0.444577 0.444577 Ang= 113.28 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. 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. SCF Done: E(RB3LYP) = -155.986483130 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000012762 0.000012745 -0.000005860 2 1 -0.000071602 -0.000014871 0.000009515 3 1 0.000002551 -0.000000598 0.000000000 4 6 0.000042064 -0.000004741 -0.000020336 5 1 0.000002410 0.000007465 0.000004085 6 6 -0.000042064 -0.000004741 0.000020337 7 1 -0.000002410 0.000007465 -0.000004085 8 6 -0.000012762 0.000012745 0.000005860 9 1 0.000071602 -0.000014871 -0.000009515 10 1 -0.000002551 -0.000000598 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071602 RMS 0.000023222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144325 RMS 0.000052992 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 6.54D-06 DEPred=-2.74D-08 R=-2.39D+02 Trust test=-2.39D+02 RLast= 3.86D-03 DXMaxT set to 3.72D-01 ITU= -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00320 0.02210 0.02363 0.02950 0.02950 Eigenvalues --- 0.02956 0.03512 0.10333 0.15998 0.16000 Eigenvalues --- 0.16000 0.16205 0.17629 0.22001 0.33125 Eigenvalues --- 0.33412 0.33522 0.33934 0.33942 0.35161 Eigenvalues --- 0.38709 0.54740 0.58358 0.80697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.05948278D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.03504 0.79330 0.07103 0.10190 -0.00127 Iteration 1 RMS(Cart)= 0.00013746 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.95D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05454 0.00003 0.00000 0.00000 0.00000 2.05454 R2 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R3 2.53066 -0.00003 0.00000 0.00000 0.00000 2.53066 R4 2.06087 0.00001 0.00000 0.00000 0.00000 2.06087 R5 2.77818 -0.00001 0.00002 -0.00002 0.00000 2.77818 R6 2.06087 0.00001 0.00000 0.00000 0.00000 2.06087 R7 2.53066 -0.00003 0.00000 0.00000 0.00000 2.53066 R8 2.05454 0.00003 0.00000 0.00000 0.00000 2.05454 R9 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 A1 2.03698 0.00004 0.00001 0.00000 0.00001 2.03699 A2 2.12628 -0.00008 -0.00002 0.00001 -0.00001 2.12627 A3 2.11985 0.00004 0.00001 -0.00001 0.00001 2.11986 A4 2.06851 0.00007 -0.00001 0.00002 0.00000 2.06851 A5 2.19648 -0.00014 -0.00001 0.00000 -0.00001 2.19647 A6 2.01797 0.00007 0.00002 -0.00002 0.00001 2.01797 A7 2.01797 0.00007 0.00002 -0.00002 0.00001 2.01797 A8 2.19648 -0.00014 -0.00001 0.00000 -0.00001 2.19647 A9 2.06851 0.00007 -0.00001 0.00002 0.00000 2.06851 A10 2.12628 -0.00008 -0.00002 0.00001 -0.00001 2.12627 A11 2.11985 0.00004 0.00001 -0.00001 0.00001 2.11986 A12 2.03698 0.00004 0.00001 0.00000 0.00001 2.03699 D1 -3.08294 -0.00003 -0.00003 -0.00002 -0.00004 -3.08299 D2 0.03442 -0.00001 -0.00002 0.00000 -0.00001 0.03440 D3 0.04551 0.00000 -0.00005 0.00003 -0.00001 0.04549 D4 -3.12032 0.00002 -0.00003 0.00005 0.00002 -3.12030 D5 -2.63653 -0.00002 -0.00024 0.00001 -0.00023 -2.63676 D6 0.52868 -0.00004 -0.00025 -0.00001 -0.00026 0.52842 D7 0.48145 0.00000 -0.00023 0.00003 -0.00020 0.48125 D8 -2.63653 -0.00002 -0.00024 0.00001 -0.00023 -2.63676 D9 0.03442 -0.00001 -0.00002 0.00000 -0.00001 0.03440 D10 -3.12032 0.00002 -0.00003 0.00005 0.00002 -3.12030 D11 -3.08294 -0.00003 -0.00003 -0.00002 -0.00004 -3.08299 D12 0.04551 0.00000 -0.00005 0.00003 -0.00001 0.04549 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-2.895746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0862 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3392 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0906 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4701 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0906 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3392 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0872 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.7104 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8271 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 121.4584 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5167 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 125.8489 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 115.6211 -DE/DX = 0.0001 ! ! A7 A(4,6,7) 115.6211 -DE/DX = 0.0001 ! ! A8 A(4,6,8) 125.8489 -DE/DX = -0.0001 ! ! A9 A(7,6,8) 118.5167 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 121.8271 -DE/DX = -0.0001 ! ! A11 A(6,8,10) 121.4584 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7104 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -176.6395 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.972 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 2.6075 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.781 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -151.062 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 30.2911 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 27.5849 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -151.062 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 1.972 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -178.781 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -176.6395 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 2.6075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542739 -0.497809 -0.094005 2 1 0 1.169554 -1.459989 -0.436022 3 1 0 2.612260 -0.422815 0.079985 4 6 0 0.729459 0.549969 0.090677 5 1 0 1.168516 1.504949 0.381493 6 6 0 -0.729459 0.549969 -0.090690 7 1 0 -1.168514 1.504948 -0.381511 8 6 0 -1.542738 -0.497807 0.093997 9 1 0 -1.169555 -1.459986 0.436018 10 1 0 -2.612260 -0.422814 -0.079994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087213 0.000000 3 H 1.086173 1.850241 0.000000 4 C 1.339167 2.123918 2.119283 0.000000 5 H 2.092172 3.075580 2.427258 1.090565 0.000000 6 C 2.502145 2.786653 3.484612 1.470148 2.176523 7 H 3.382985 3.776293 4.268900 2.176523 2.458431 8 C 3.091199 2.926302 4.155699 2.502145 3.382985 9 H 2.926302 2.496374 3.937589 2.786653 3.776293 10 H 4.155699 3.937589 5.226968 3.484612 4.268900 6 7 8 9 10 6 C 0.000000 7 H 1.090565 0.000000 8 C 1.339167 2.092172 0.000000 9 H 2.123918 3.075580 1.087213 0.000000 10 H 2.119283 2.427258 1.086173 1.850241 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249970 1.525252 0.493482 2 1 0 0.166199 1.237073 1.455662 3 1 0 -0.656484 2.529689 0.418489 4 6 0 -0.249970 0.691266 -0.554295 5 1 0 -0.630796 1.055020 -1.509275 6 6 0 0.249970 -0.691266 -0.554295 7 1 0 0.630796 -1.055020 -1.509275 8 6 0 0.249970 -1.525252 0.493482 9 1 0 -0.166199 -1.237073 1.455662 10 1 0 0.656484 -2.529689 0.418489 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5109336 5.5994880 4.5281223 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19209 -10.19177 -10.18238 -10.18238 -0.79918 Alpha occ. eigenvalues -- -0.72407 -0.61593 -0.52767 -0.48630 -0.43323 Alpha occ. eigenvalues -- -0.42103 -0.36649 -0.34621 -0.30646 -0.23116 Alpha virt. eigenvalues -- -0.02279 0.07813 0.10962 0.12617 0.15052 Alpha virt. eigenvalues -- 0.17859 0.19164 0.21236 0.31485 0.33945 Alpha virt. eigenvalues -- 0.40629 0.47812 0.53658 0.53660 0.57676 Alpha virt. eigenvalues -- 0.58840 0.63466 0.65096 0.67630 0.68810 Alpha virt. eigenvalues -- 0.68898 0.83963 0.85452 0.87346 0.89352 Alpha virt. eigenvalues -- 0.93729 0.95489 0.96272 0.97010 1.08792 Alpha virt. eigenvalues -- 1.16187 1.23210 1.26393 1.50610 1.50677 Alpha virt. eigenvalues -- 1.51675 1.65530 1.75903 1.78409 1.90271 Alpha virt. eigenvalues -- 1.96175 2.00437 2.10564 2.12771 2.21909 Alpha virt. eigenvalues -- 2.25628 2.33141 2.48114 2.51908 2.58992 Alpha virt. eigenvalues -- 2.67207 2.84722 3.04567 4.08053 4.13620 Alpha virt. eigenvalues -- 4.21521 4.45700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035276 0.367144 0.363226 0.662830 -0.052225 -0.039520 2 H 0.367144 0.563144 -0.042044 -0.033873 0.006014 -0.011214 3 H 0.363226 -0.042044 0.562625 -0.023066 -0.007759 0.004694 4 C 0.662830 -0.033873 -0.023066 4.771799 0.362327 0.436581 5 H -0.052225 0.006014 -0.007759 0.362327 0.606093 -0.045746 6 C -0.039520 -0.011214 0.004694 0.436581 -0.045746 4.771799 7 H 0.005276 0.000079 -0.000172 -0.045746 -0.004008 0.362327 8 C -0.016960 0.005612 0.000121 -0.039520 0.005276 0.662830 9 H 0.005612 0.002272 -0.000117 -0.011214 0.000079 -0.033873 10 H 0.000121 -0.000117 0.000002 0.004694 -0.000172 -0.023066 7 8 9 10 1 C 0.005276 -0.016960 0.005612 0.000121 2 H 0.000079 0.005612 0.002272 -0.000117 3 H -0.000172 0.000121 -0.000117 0.000002 4 C -0.045746 -0.039520 -0.011214 0.004694 5 H -0.004008 0.005276 0.000079 -0.000172 6 C 0.362327 0.662830 -0.033873 -0.023066 7 H 0.606093 -0.052225 0.006014 -0.007759 8 C -0.052225 5.035276 0.367144 0.363226 9 H 0.006014 0.367144 0.563144 -0.042044 10 H -0.007759 0.363226 -0.042044 0.562625 Mulliken charges: 1 1 C -0.330780 2 H 0.142983 3 H 0.142489 4 C -0.084813 5 H 0.130121 6 C -0.084813 7 H 0.130121 8 C -0.330780 9 H 0.142983 10 H 0.142489 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045308 4 C 0.045308 6 C 0.045308 8 C -0.045308 Electronic spatial extent (au): = 306.8678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1205 Tot= 0.1205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9689 YY= -23.3959 ZZ= -22.7855 XY= -1.5249 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5855 YY= 0.9875 ZZ= 1.5979 XY= -1.5249 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6237 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7524 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9985 XYZ= 1.3153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.7085 YYYY= -260.4603 ZZZZ= -93.0240 XXXY= 27.7231 XXXZ= 0.0000 YYYX= 14.4150 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4585 XXZZ= -23.7299 YYZZ= -61.7018 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.2727 N-N= 1.046018417845D+02 E-N=-5.696614009084D+02 KE= 1.543938638045D+02 Symmetry A KE= 7.843342376444D+01 Symmetry B KE= 7.596044004005D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d)|C4H6|DAW11|02-Dec- 2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Cis-Butadiene opt AM1| |0,1|C,1.5427386664,-0.4978086182,-0.0940054846|H,1.1695544539,-1.4599 889124,-0.4360219652|H,2.6122598523,-0.4228149002,0.0799853197|C,0.729 4592047,0.5499688054,0.0906769383|H,1.1685156064,1.5049494332,0.381493 4989|C,-0.7294585081,0.5499687485,-0.0906901102|H,-1.1685144485,1.5049 482761,-0.3815109804|C,-1.5427384759,-0.4978074488,0.0939970409|H,-1.1 695547281,-1.4599863799,0.4360178634|H,-2.6122596256,-0.4228139994,-0. 0799941019||Version=EM64W-G09RevD.01|State=1-A|HF=-155.9864831|RMSD=1. 709e-009|RMSF=2.322e-005|Dipole=0.,0.047412,-0.0000001|Quadrupole=1.09 36039,1.1880226,-2.2816265,0.000001,0.4489006,-0.0000079|PG=C02 [X(C4H 6)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 12:45:42 2013.